Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23252.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23253. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- L_leucine_3423 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.6427 -2.2462 0.084 C 1.2198 -0.8375 0.095 C 1.8131 -0.1926 1.2563 O 3.0211 -0.0265 1.3198 C -0.3306 -0.746 -0.0456 C -0.9552 0.6837 -0.1461 C -2.5058 0.6442 -0.0858 C -0.4634 1.4931 -1.3772 O 1.152 0.2116 2.2081 H 2.6644 -2.2555 0.0332 H 1.3081 -2.6575 -0.7905 H 1.6623 -0.3998 -0.8027 H -0.7701 -1.2689 0.8099 H -0.6319 -1.3113 -0.9331 H -0.6527 1.2551 0.7349 H -2.8477 0.1432 0.8227 H -2.9207 1.6547 -0.07 H -2.9219 0.1161 -0.9459 H -0.9134 2.4874 -1.3968 H -0.7155 0.9818 -2.3081 H 0.6164 1.6437 -1.3483 H 1.5291 0.6271 2.8864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 estimate D2E/DX2 ! ! R2 R(1,10) 1.023 estimate D2E/DX2 ! ! R3 R(1,11) 1.0227 estimate D2E/DX2 ! ! R4 R(2,3) 1.4548 estimate D2E/DX2 ! ! R5 R(2,5) 1.5594 estimate D2E/DX2 ! ! R6 R(2,12) 1.0924 estimate D2E/DX2 ! ! R7 R(3,4) 1.221 estimate D2E/DX2 ! ! R8 R(3,9) 1.2273 estimate D2E/DX2 ! ! R9 R(5,6) 1.5634 estimate D2E/DX2 ! ! R10 R(5,13) 1.0947 estimate D2E/DX2 ! ! R11 R(5,14) 1.0945 estimate D2E/DX2 ! ! R12 R(6,7) 1.5523 estimate D2E/DX2 ! ! R13 R(6,8) 1.5533 estimate D2E/DX2 ! ! R14 R(6,15) 1.0928 estimate D2E/DX2 ! ! R15 R(7,16) 1.0924 estimate D2E/DX2 ! ! R16 R(7,17) 1.0925 estimate D2E/DX2 ! ! R17 R(7,18) 1.0917 estimate D2E/DX2 ! ! R18 R(8,19) 1.0916 estimate D2E/DX2 ! ! R19 R(8,20) 1.0916 estimate D2E/DX2 ! ! R20 R(8,21) 1.0906 estimate D2E/DX2 ! ! R21 R(9,22) 0.8803 estimate D2E/DX2 ! ! A1 A(2,1,10) 107.2314 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.308 estimate D2E/DX2 ! ! A3 A(10,1,11) 106.2986 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.2562 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.9606 estimate D2E/DX2 ! ! A6 A(1,2,12) 105.138 estimate D2E/DX2 ! ! A7 A(3,2,5) 116.8341 estimate D2E/DX2 ! ! A8 A(3,2,12) 108.2505 estimate D2E/DX2 ! ! A9 A(5,2,12) 107.7661 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3501 estimate D2E/DX2 ! ! A11 A(2,3,9) 123.0489 estimate D2E/DX2 ! ! A12 A(4,3,9) 116.6009 estimate D2E/DX2 ! ! A13 A(2,5,6) 117.1707 estimate D2E/DX2 ! ! A14 A(2,5,13) 107.4968 estimate D2E/DX2 ! ! A15 A(2,5,14) 108.4503 estimate D2E/DX2 ! ! A16 A(6,5,13) 109.0649 estimate D2E/DX2 ! ! A17 A(6,5,14) 108.0715 estimate D2E/DX2 ! ! A18 A(13,5,14) 106.0478 estimate D2E/DX2 ! ! A19 A(5,6,7) 111.92 estimate D2E/DX2 ! ! A20 A(5,6,8) 113.6398 estimate D2E/DX2 ! ! A21 A(5,6,15) 108.4061 estimate D2E/DX2 ! ! A22 A(7,6,8) 111.1207 estimate D2E/DX2 ! ! A23 A(7,6,15) 104.9815 estimate D2E/DX2 ! ! A24 A(8,6,15) 106.1926 estimate D2E/DX2 ! ! A25 A(6,7,16) 110.8934 estimate D2E/DX2 ! ! A26 A(6,7,17) 110.879 estimate D2E/DX2 ! ! A27 A(6,7,18) 111.2503 estimate D2E/DX2 ! ! A28 A(16,7,17) 107.0572 estimate D2E/DX2 ! ! A29 A(16,7,18) 108.3056 estimate D2E/DX2 ! ! A30 A(17,7,18) 108.3056 estimate D2E/DX2 ! ! A31 A(6,8,19) 111.0 estimate D2E/DX2 ! ! A32 A(6,8,20) 111.0212 estimate D2E/DX2 ! ! A33 A(6,8,21) 111.3727 estimate D2E/DX2 ! ! A34 A(19,8,20) 108.4298 estimate D2E/DX2 ! ! A35 A(19,8,21) 106.4305 estimate D2E/DX2 ! ! A36 A(20,8,21) 108.417 estimate D2E/DX2 ! ! A37 A(3,9,22) 121.4831 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -59.7878 estimate D2E/DX2 ! ! D2 D(10,1,2,5) 171.4918 estimate D2E/DX2 ! ! D3 D(10,1,2,12) 55.7347 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -173.6424 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 57.6372 estimate D2E/DX2 ! ! D6 D(11,1,2,12) -58.1199 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 67.617 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -112.5486 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -167.652 estimate D2E/DX2 ! ! D10 D(5,2,3,9) 12.1823 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -45.8567 estimate D2E/DX2 ! ! D12 D(12,2,3,9) 133.9776 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -176.1631 estimate D2E/DX2 ! ! D14 D(1,2,5,13) 60.6911 estimate D2E/DX2 ! ! D15 D(1,2,5,14) -53.5595 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 59.9717 estimate D2E/DX2 ! ! D17 D(3,2,5,13) -63.1741 estimate D2E/DX2 ! ! D18 D(3,2,5,14) -177.4248 estimate D2E/DX2 ! ! D19 D(12,2,5,6) -62.0764 estimate D2E/DX2 ! ! D20 D(12,2,5,13) 174.7778 estimate D2E/DX2 ! ! D21 D(12,2,5,14) 60.5271 estimate D2E/DX2 ! ! D22 D(2,3,9,22) -177.5865 estimate D2E/DX2 ! ! D23 D(4,3,9,22) 2.2536 estimate D2E/DX2 ! ! D24 D(2,5,6,7) -172.1804 estimate D2E/DX2 ! ! D25 D(2,5,6,8) 60.9403 estimate D2E/DX2 ! ! D26 D(2,5,6,15) -56.8661 estimate D2E/DX2 ! ! D27 D(13,5,6,7) -49.8402 estimate D2E/DX2 ! ! D28 D(13,5,6,8) -176.7195 estimate D2E/DX2 ! ! D29 D(13,5,6,15) 65.4741 estimate D2E/DX2 ! ! D30 D(14,5,6,7) 65.0213 estimate D2E/DX2 ! ! D31 D(14,5,6,8) -61.8579 estimate D2E/DX2 ! ! D32 D(14,5,6,15) -179.6643 estimate D2E/DX2 ! ! D33 D(5,6,7,16) 56.2938 estimate D2E/DX2 ! ! D34 D(5,6,7,17) 175.0868 estimate D2E/DX2 ! ! D35 D(5,6,7,18) -64.3146 estimate D2E/DX2 ! ! D36 D(8,6,7,16) -175.4775 estimate D2E/DX2 ! ! D37 D(8,6,7,17) -56.6846 estimate D2E/DX2 ! ! D38 D(8,6,7,18) 63.914 estimate D2E/DX2 ! ! D39 D(15,6,7,16) -61.0943 estimate D2E/DX2 ! ! D40 D(15,6,7,17) 57.6986 estimate D2E/DX2 ! ! D41 D(15,6,7,18) 178.2973 estimate D2E/DX2 ! ! D42 D(5,6,8,19) -179.1261 estimate D2E/DX2 ! ! D43 D(5,6,8,20) 60.1906 estimate D2E/DX2 ! ! D44 D(5,6,8,21) -60.7294 estimate D2E/DX2 ! ! D45 D(7,6,8,19) 53.5776 estimate D2E/DX2 ! ! D46 D(7,6,8,20) -67.1057 estimate D2E/DX2 ! ! D47 D(7,6,8,21) 171.9743 estimate D2E/DX2 ! ! D48 D(15,6,8,19) -60.0469 estimate D2E/DX2 ! ! D49 D(15,6,8,20) 179.2698 estimate D2E/DX2 ! ! D50 D(15,6,8,21) 58.3498 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470850 0.000000 3 C 2.370780 1.454826 0.000000 4 O 2.890373 2.324336 1.221018 0.000000 5 C 2.482198 1.559449 2.568393 3.689972 0.000000 6 C 3.922543 2.665109 3.224610 4.297000 1.563415 7 C 5.058982 4.013505 4.599387 5.742140 2.581815 8 C 4.533556 3.229897 3.867733 4.660980 2.608517 9 O 3.285326 2.360169 1.227336 2.083099 2.862563 10 H 1.023004 2.025194 2.544846 2.598272 3.354821 11 H 1.022680 2.025909 3.243478 3.782842 2.625652 12 H 2.048369 1.092361 2.074886 2.547685 2.159793 13 H 2.702527 2.157983 2.833834 4.022033 1.094744 14 H 2.661266 2.170315 3.467418 4.480031 1.094533 15 H 4.236937 2.880053 2.906521 3.934643 2.171941 16 H 5.139903 4.246867 4.692955 5.892259 2.807207 17 H 6.005444 4.835496 5.251709 6.329531 3.531653 18 H 5.241825 4.375672 5.231176 6.361838 2.875516 19 H 5.579730 4.222673 4.653509 5.401842 3.552502 20 H 4.658673 3.581917 4.525260 5.304763 2.872690 21 H 4.270374 2.933183 3.404120 3.961175 2.881753 22 H 4.015246 3.167433 1.846562 2.259976 3.733699 6 7 8 9 10 6 C 0.000000 7 C 1.552275 0.000000 8 C 1.553256 2.561200 0.000000 9 O 3.194594 4.339196 4.135956 0.000000 10 H 4.666106 5.929029 5.081768 3.619962 0.000000 11 H 4.086734 5.093492 4.550814 4.153036 1.636959 12 H 2.907989 4.356253 2.903743 3.114343 2.268602 13 H 2.181936 2.734024 3.536399 2.800234 3.656834 14 H 2.168852 2.837851 2.844341 3.920288 3.562421 15 H 1.092779 2.116773 2.133880 2.552676 4.880558 16 H 2.193689 1.092368 3.513784 4.233392 6.063029 17 H 2.193587 1.092475 2.788048 4.884584 6.818626 18 H 2.197671 1.091696 2.850679 5.153009 6.147347 19 H 2.195298 2.766197 1.091566 4.737135 6.110700 20 H 2.195578 2.873633 1.091585 4.947406 5.233118 21 H 2.199275 3.512982 1.090634 3.871144 4.615908 22 H 3.920587 5.011455 4.785217 0.880304 4.211774 11 12 13 14 15 11 H 0.000000 12 H 2.285348 0.000000 13 H 2.967896 3.045059 0.000000 14 H 2.365627 2.472082 1.748984 0.000000 15 H 4.634654 3.234522 2.527842 3.060893 0.000000 16 H 5.264695 4.824611 2.512093 3.179335 2.462124 17 H 6.082511 5.075599 3.734534 3.844568 2.439543 18 H 5.060623 4.615360 3.103434 2.698469 3.044943 19 H 5.636724 3.914474 4.358882 3.837236 2.476020 20 H 4.431994 3.135121 3.845849 2.675055 3.055894 21 H 4.392028 2.359550 3.881166 3.234605 2.470090 22 H 4.935284 3.831674 3.632215 4.797488 3.127873 16 17 18 19 20 16 H 0.000000 17 H 1.756950 0.000000 18 H 1.770363 1.770450 0.000000 19 H 3.763372 2.546182 3.140135 0.000000 20 H 3.879618 3.213222 2.733720 1.771006 0.000000 21 H 4.354851 3.761017 3.874926 1.747704 1.770109 22 H 4.863064 5.440311 5.895680 5.269945 5.669821 21 22 21 H 0.000000 22 H 4.449627 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.681054 1.771614 -0.346725 2 6 0 0.828401 0.686759 0.162661 3 6 0 1.543252 -0.569740 -0.000793 4 8 0 2.548250 -0.797516 0.654175 5 6 0 -0.589914 0.778393 -0.479107 6 6 0 -1.664767 -0.243458 0.015643 7 6 0 -2.963066 -0.175050 -0.832470 8 6 0 -1.980355 -0.130117 1.532271 9 8 0 1.185227 -1.446914 -0.781010 10 1 0 2.544772 1.760995 0.201377 11 1 0 1.213282 2.654394 -0.128177 12 1 0 0.723818 0.884257 1.231917 13 1 0 -0.468566 0.673528 -1.562040 14 1 0 -0.979970 1.787761 -0.314685 15 1 0 -1.278218 -1.253584 -0.140532 16 1 0 -2.745766 -0.334808 -1.891020 17 1 0 -3.667762 -0.952770 -0.529065 18 1 0 -3.454788 0.793779 -0.725788 19 1 0 -2.722695 -0.871408 1.833829 20 1 0 -2.363024 0.861841 1.779535 21 1 0 -1.093070 -0.317990 2.138005 22 1 0 1.615483 -2.212575 -0.840832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259939 0.9512658 0.8668391 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.0631254441 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.633099548 A.U. after 14 cycles Convg = 0.4728D-08 -V/T = 2.0079 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19942 -19.10782 -14.31757 -10.30712 -10.22344 Alpha occ. eigenvalues -- -10.19325 -10.18701 -10.17465 -10.17405 -1.16466 Alpha occ. eigenvalues -- -1.00134 -0.89411 -0.79994 -0.74867 -0.69448 Alpha occ. eigenvalues -- -0.68352 -0.63759 -0.56893 -0.51290 -0.48766 Alpha occ. eigenvalues -- -0.48387 -0.46102 -0.44555 -0.43563 -0.41825 Alpha occ. eigenvalues -- -0.41101 -0.39600 -0.38735 -0.36690 -0.35819 Alpha occ. eigenvalues -- -0.32717 -0.32418 -0.32064 -0.30143 -0.25471 Alpha occ. eigenvalues -- -0.23865 Alpha virt. eigenvalues -- 0.01410 0.07473 0.09443 0.09863 0.12771 Alpha virt. eigenvalues -- 0.13198 0.14442 0.15115 0.16488 0.17487 Alpha virt. eigenvalues -- 0.18143 0.18781 0.20860 0.21334 0.22104 Alpha virt. eigenvalues -- 0.23843 0.24415 0.25468 0.27746 0.30362 Alpha virt. eigenvalues -- 0.35336 0.40214 0.49498 0.51071 0.52174 Alpha virt. eigenvalues -- 0.53849 0.56130 0.57814 0.61134 0.62579 Alpha virt. eigenvalues -- 0.63601 0.63965 0.67567 0.69775 0.70739 Alpha virt. eigenvalues -- 0.72043 0.73777 0.75494 0.76389 0.80387 Alpha virt. eigenvalues -- 0.82500 0.84231 0.86348 0.86597 0.87201 Alpha virt. eigenvalues -- 0.89911 0.90195 0.91588 0.92093 0.93121 Alpha virt. eigenvalues -- 0.94068 0.94606 0.94894 0.96800 0.98377 Alpha virt. eigenvalues -- 0.99203 1.00561 1.05163 1.06059 1.06141 Alpha virt. eigenvalues -- 1.10454 1.12253 1.16362 1.23393 1.32000 Alpha virt. eigenvalues -- 1.34186 1.38085 1.42431 1.43355 1.46840 Alpha virt. eigenvalues -- 1.51951 1.56355 1.63442 1.66838 1.68145 Alpha virt. eigenvalues -- 1.71926 1.73295 1.78519 1.79197 1.81944 Alpha virt. eigenvalues -- 1.83692 1.86193 1.86995 1.92416 1.93044 Alpha virt. eigenvalues -- 1.94667 1.99369 2.01124 2.01794 2.02544 Alpha virt. eigenvalues -- 2.06895 2.09189 2.11457 2.14486 2.19086 Alpha virt. eigenvalues -- 2.24076 2.25231 2.27168 2.27629 2.32506 Alpha virt. eigenvalues -- 2.33900 2.41395 2.43857 2.50421 2.50872 Alpha virt. eigenvalues -- 2.56432 2.59477 2.63190 2.67674 2.69934 Alpha virt. eigenvalues -- 2.77882 2.82091 2.88453 2.97461 3.06427 Alpha virt. eigenvalues -- 3.20719 3.78541 3.95583 4.13004 4.22851 Alpha virt. eigenvalues -- 4.27848 4.31997 4.40446 4.56156 4.65980 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.722821 2 C -0.065056 3 C 0.569032 4 O -0.514946 5 C -0.259529 6 C -0.081880 7 C -0.446046 8 C -0.450910 9 O -0.476453 10 H 0.313309 11 H 0.297766 12 H 0.155305 13 H 0.153008 14 H 0.123327 15 H 0.134679 16 H 0.144642 17 H 0.142632 18 H 0.140035 19 H 0.144436 20 H 0.139062 21 H 0.146265 22 H 0.414142 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.111746 2 C 0.090249 3 C 0.569032 4 O -0.514946 5 C 0.016806 6 C 0.052800 7 C -0.018737 8 C -0.021148 9 O -0.062311 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1495.0692 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9159 Y= -0.1445 Z= -0.0423 Tot= 1.9218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.138155656 RMS 0.019390140 Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00755 Eigenvalues --- 0.01364 0.01982 0.03017 0.03040 0.03976 Eigenvalues --- 0.04110 0.04583 0.04642 0.04908 0.05065 Eigenvalues --- 0.05084 0.05361 0.05377 0.05453 0.05483 Eigenvalues --- 0.07189 0.09030 0.12705 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17186 0.17627 0.17944 Eigenvalues --- 0.19009 0.21988 0.25000 0.25000 0.26541 Eigenvalues --- 0.26863 0.27376 0.27459 0.34270 0.34294 Eigenvalues --- 0.34493 0.34528 0.34540 0.34541 0.34617 Eigenvalues --- 0.34630 0.34632 0.34739 0.35639 0.37620 Eigenvalues --- 0.43862 0.43913 0.76862 0.92205 0.94934 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=7.438D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.398D-01. Angle between NR and scaled steps= 44.71 degrees. Angle between quadratic step and forces= 28.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03253011 RMS(Int)= 0.00124813 Iteration 2 RMS(Cart)= 0.00200661 RMS(Int)= 0.00006827 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00006816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77950 0.01056 0.00000 0.02128 0.02128 2.80078 R2 1.93320 -0.00263 0.00000 -0.00455 -0.00455 1.92865 R3 1.93259 -0.00297 0.00000 -0.00512 -0.00512 1.92746 R4 2.74922 0.03793 0.00000 0.07351 0.07351 2.82273 R5 2.94693 -0.01097 0.00000 -0.02684 -0.02684 2.92009 R6 2.06426 0.00560 0.00000 0.01154 0.01154 2.07581 R7 2.30739 0.02688 0.00000 0.02468 0.02468 2.33207 R8 2.31933 0.13816 0.00000 0.13010 0.13010 2.44943 R9 2.95443 -0.01303 0.00000 -0.03216 -0.03216 2.92227 R10 2.06877 0.00169 0.00000 0.00350 0.00350 2.07227 R11 2.06837 0.00328 0.00000 0.00680 0.00680 2.07516 R12 2.93337 -0.00825 0.00000 -0.01990 -0.01990 2.91348 R13 2.93523 -0.00782 0.00000 -0.01890 -0.01890 2.91632 R14 2.06505 0.00364 0.00000 0.00751 0.00751 2.07256 R15 2.06428 0.00265 0.00000 0.00545 0.00545 2.06973 R16 2.06448 0.00216 0.00000 0.00445 0.00445 2.06893 R17 2.06301 0.00390 0.00000 0.00803 0.00803 2.07104 R18 2.06276 0.00286 0.00000 0.00589 0.00589 2.06865 R19 2.06280 0.00399 0.00000 0.00820 0.00820 2.07100 R20 2.06100 0.00361 0.00000 0.00741 0.00741 2.06841 R21 1.66353 0.11630 0.00000 0.12802 0.12802 1.79155 A1 1.87154 0.00100 0.00000 0.00394 0.00393 1.87547 A2 1.87288 0.00242 0.00000 0.00866 0.00865 1.88153 A3 1.85526 -0.00041 0.00000 0.00010 0.00007 1.85533 A4 1.88943 -0.00407 0.00000 -0.01656 -0.01656 1.87287 A5 1.91917 -0.00344 0.00000 -0.01095 -0.01103 1.90814 A6 1.83500 0.00935 0.00000 0.04381 0.04381 1.87881 A7 2.03914 0.00373 0.00000 0.00582 0.00565 2.04479 A8 1.88933 -0.00483 0.00000 -0.02085 -0.02068 1.86864 A9 1.88087 0.00006 0.00000 0.00352 0.00346 1.88433 A10 2.10050 -0.00780 0.00000 -0.02000 -0.02002 2.08048 A11 2.14761 -0.03737 0.00000 -0.09586 -0.09588 2.05173 A12 2.03507 0.04518 0.00000 0.11589 0.11587 2.15094 A13 2.04502 -0.00365 0.00000 -0.01066 -0.01066 2.03435 A14 1.87617 0.00192 0.00000 0.00644 0.00646 1.88263 A15 1.89281 -0.00089 0.00000 -0.00571 -0.00571 1.88711 A16 1.90354 0.00088 0.00000 0.00319 0.00320 1.90674 A17 1.88620 0.00213 0.00000 0.00623 0.00617 1.89238 A18 1.85088 -0.00013 0.00000 0.00147 0.00146 1.85235 A19 1.95337 -0.00306 0.00000 -0.01236 -0.01237 1.94100 A20 1.98339 -0.00028 0.00000 -0.00359 -0.00363 1.97976 A21 1.89204 -0.00019 0.00000 -0.00142 -0.00136 1.89068 A22 1.93942 0.00082 0.00000 0.00113 0.00103 1.94045 A23 1.83227 0.00229 0.00000 0.01185 0.01183 1.84410 A24 1.85341 0.00084 0.00000 0.00674 0.00670 1.86011 A25 1.93545 -0.00006 0.00000 0.00019 0.00019 1.93564 A26 1.93520 -0.00167 0.00000 -0.00547 -0.00547 1.92973 A27 1.94168 0.00133 0.00000 0.00393 0.00393 1.94561 A28 1.86850 0.00159 0.00000 0.00630 0.00630 1.87480 A29 1.89029 -0.00082 0.00000 -0.00292 -0.00292 1.88737 A30 1.89029 -0.00035 0.00000 -0.00195 -0.00194 1.88835 A31 1.93732 -0.00195 0.00000 -0.00641 -0.00640 1.93091 A32 1.93769 0.00129 0.00000 0.00361 0.00361 1.94129 A33 1.94382 0.00060 0.00000 0.00260 0.00260 1.94643 A34 1.89246 -0.00048 0.00000 -0.00276 -0.00276 1.88969 A35 1.85756 0.00165 0.00000 0.00687 0.00688 1.86444 A36 1.89223 -0.00113 0.00000 -0.00393 -0.00393 1.88830 A37 2.12028 -0.03445 0.00000 -0.11488 -0.11488 2.00540 D1 -1.04349 0.00167 0.00000 0.00478 0.00497 -1.03852 D2 2.99310 0.00232 0.00000 0.01723 0.01719 3.01028 D3 0.97275 -0.00111 0.00000 -0.00505 -0.00517 0.96759 D4 -3.03063 0.00051 0.00000 -0.00136 -0.00119 -3.03182 D5 1.00596 0.00116 0.00000 0.01109 0.01103 1.01699 D6 -1.01438 -0.00227 0.00000 -0.01119 -0.01133 -1.02571 D7 1.18014 0.00277 0.00000 0.01176 0.01192 1.19206 D8 -1.96434 0.00465 0.00000 0.02347 0.02340 -1.94094 D9 -2.92608 -0.00251 0.00000 -0.01261 -0.01249 -2.93857 D10 0.21262 -0.00063 0.00000 -0.00090 -0.00101 0.21161 D11 -0.80035 -0.00367 0.00000 -0.02055 -0.02048 -0.82083 D12 2.33835 -0.00179 0.00000 -0.00884 -0.00900 2.32935 D13 -3.07463 -0.00441 0.00000 -0.02078 -0.02081 -3.09544 D14 1.05926 -0.00455 0.00000 -0.02272 -0.02272 1.03654 D15 -0.93479 -0.00493 0.00000 -0.02487 -0.02485 -0.95964 D16 1.04670 0.00118 0.00000 0.00661 0.00661 1.05331 D17 -1.10260 0.00104 0.00000 0.00468 0.00470 -1.09790 D18 -3.09665 0.00065 0.00000 0.00252 0.00257 -3.09408 D19 -1.08344 0.00490 0.00000 0.02725 0.02721 -1.05623 D20 3.05045 0.00476 0.00000 0.02532 0.02530 3.07575 D21 1.05640 0.00438 0.00000 0.02316 0.02317 1.07957 D22 -3.09947 -0.00218 0.00000 -0.01284 -0.01317 -3.11264 D23 0.03933 -0.00044 0.00000 -0.00174 -0.00141 0.03792 D24 -3.00512 -0.00180 0.00000 -0.01086 -0.01085 -3.01597 D25 1.06361 -0.00009 0.00000 0.00106 0.00103 1.06464 D26 -0.99250 -0.00084 0.00000 -0.00422 -0.00422 -0.99672 D27 -0.86988 -0.00118 0.00000 -0.00740 -0.00740 -0.87727 D28 -3.08434 0.00053 0.00000 0.00452 0.00449 -3.07985 D29 1.14274 -0.00022 0.00000 -0.00077 -0.00077 1.14197 D30 1.13484 0.00025 0.00000 -0.00069 -0.00066 1.13418 D31 -1.07962 0.00197 0.00000 0.01123 0.01122 -1.06841 D32 -3.13573 0.00121 0.00000 0.00594 0.00597 -3.12977 D33 0.98251 0.00025 0.00000 0.00261 0.00259 0.98510 D34 3.05584 0.00112 0.00000 0.00707 0.00705 3.06289 D35 -1.12250 0.00043 0.00000 0.00354 0.00352 -1.11898 D36 -3.06266 -0.00194 0.00000 -0.01129 -0.01130 -3.07396 D37 -0.98933 -0.00107 0.00000 -0.00683 -0.00683 -0.99617 D38 1.11551 -0.00176 0.00000 -0.01036 -0.01037 1.10514 D39 -1.06630 0.00068 0.00000 0.00359 0.00362 -1.06268 D40 1.00703 0.00155 0.00000 0.00805 0.00808 1.01511 D41 3.11187 0.00086 0.00000 0.00452 0.00455 3.11642 D42 -3.12634 -0.00200 0.00000 -0.01001 -0.01001 -3.13635 D43 1.05052 -0.00095 0.00000 -0.00462 -0.00463 1.04590 D44 -1.05993 -0.00080 0.00000 -0.00388 -0.00389 -1.06382 D45 0.93511 0.00173 0.00000 0.00884 0.00885 0.94396 D46 -1.17122 0.00277 0.00000 0.01423 0.01424 -1.15698 D47 3.00152 0.00292 0.00000 0.01497 0.01498 3.01650 D48 -1.04802 -0.00183 0.00000 -0.00936 -0.00936 -1.05738 D49 3.12885 -0.00078 0.00000 -0.00397 -0.00397 3.12487 D50 1.01840 -0.00064 0.00000 -0.00323 -0.00324 1.01516 Item Value Threshold Converged? Maximum Force 0.138156 0.002500 NO RMS Force 0.019390 0.001667 NO Maximum Displacement 0.186129 0.010000 NO RMS Displacement 0.032185 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.482110 0.000000 3 C 2.396899 1.493726 0.000000 4 O 2.910436 2.356468 1.234078 0.000000 5 C 2.469915 1.545243 2.593467 3.714625 0.000000 6 C 3.895124 2.629831 3.221537 4.304958 1.546396 7 C 5.011865 3.966217 4.586809 5.742470 2.548239 8 C 4.505588 3.185270 3.857528 4.657459 2.582823 9 O 3.304815 2.388023 1.296184 2.226354 2.820271 10 H 1.020598 2.036123 2.560691 2.606732 3.343298 11 H 1.019969 2.039952 3.277225 3.803398 2.625786 12 H 2.095338 1.098469 2.097829 2.562952 2.154404 13 H 2.680726 2.151759 2.857190 4.050267 1.096596 14 H 2.649919 2.156232 3.496343 4.501144 1.098130 15 H 4.206121 2.845906 2.885235 3.935656 2.158902 16 H 5.086880 4.204033 4.680692 5.896489 2.775733 17 H 5.962874 4.789805 5.235638 6.330273 3.500682 18 H 5.195443 4.329752 5.227149 6.363668 2.845513 19 H 5.554374 4.181620 4.639559 5.399819 3.527244 20 H 4.635302 3.542964 4.527806 5.306558 2.851681 21 H 4.246485 2.891131 3.391437 3.951218 2.863441 22 H 4.066871 3.234891 1.900974 2.378326 3.762242 6 7 8 9 10 6 C 0.000000 7 C 1.541745 0.000000 8 C 1.543252 2.545166 0.000000 9 O 3.122588 4.232241 4.094751 0.000000 10 H 4.641993 5.885336 5.061090 3.666067 0.000000 11 H 4.076454 5.059279 4.542414 4.167741 1.632904 12 H 2.866276 4.305099 2.842893 3.149454 2.321039 13 H 2.170697 2.704619 3.515907 2.731222 3.634007 14 H 2.161176 2.809558 2.820569 3.887664 3.550972 15 H 1.096753 2.119589 2.133134 2.462302 4.851319 16 H 2.186680 1.095255 3.500885 4.109685 6.012084 17 H 2.182088 1.094831 2.772688 4.778591 6.780270 18 H 2.194369 1.095946 2.836488 5.059050 6.104296 19 H 2.184162 2.751133 1.094681 4.687937 6.093876 20 H 2.192588 2.857389 1.095924 4.914823 5.217587 21 H 2.195236 3.502488 1.094558 3.866131 4.598292 22 H 3.922360 4.983463 4.803299 0.948050 4.273165 11 12 13 14 15 11 H 0.000000 12 H 2.347076 0.000000 13 H 2.952476 3.047650 0.000000 14 H 2.364465 2.470961 1.754304 0.000000 15 H 4.621686 3.189611 2.516831 3.057580 0.000000 16 H 5.221134 4.782405 2.477183 3.153654 2.465203 17 H 6.053805 5.019151 3.708382 3.817694 2.441882 18 H 5.024538 4.568455 3.078284 2.665643 3.053169 19 H 5.630792 3.854842 4.337375 3.814247 2.474419 20 H 4.426652 3.086916 3.828500 2.648815 3.061335 21 H 4.387357 2.289164 3.867667 3.215367 2.471801 22 H 4.989776 3.897454 3.640204 4.832839 3.107109 16 17 18 19 20 16 H 0.000000 17 H 1.765260 0.000000 18 H 1.774269 1.774556 0.000000 19 H 3.752455 2.526725 3.127717 0.000000 20 H 3.865679 3.197212 2.713054 1.775281 0.000000 21 H 4.347077 3.752922 3.864002 1.757840 1.774290 22 H 4.819626 5.405758 5.881145 5.276169 5.699125 21 22 21 H 0.000000 22 H 4.489864 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.665612 1.763760 -0.401472 2 6 0 0.809917 0.692938 0.162245 3 6 0 1.558784 -0.592300 0.025949 4 8 0 2.575932 -0.771067 0.701524 5 6 0 -0.591655 0.764592 -0.484470 6 6 0 -1.643871 -0.244069 0.032043 7 6 0 -2.932542 -0.187370 -0.812404 8 6 0 -1.955330 -0.090042 1.535670 9 8 0 1.101859 -1.466223 -0.815223 10 1 0 2.536208 1.772172 0.131079 11 1 0 1.208930 2.657074 -0.217710 12 1 0 0.697322 0.887969 1.237382 13 1 0 -0.469678 0.637338 -1.566805 14 1 0 -0.983518 1.780042 -0.338890 15 1 0 -1.245858 -1.257108 -0.102886 16 1 0 -2.714341 -0.365402 -1.870835 17 1 0 -3.638539 -0.959141 -0.488996 18 1 0 -3.426885 0.786851 -0.725136 19 1 0 -2.699381 -0.827610 1.853015 20 1 0 -2.344984 0.909441 1.759844 21 1 0 -1.064075 -0.254904 2.149300 22 1 0 1.591368 -2.277212 -0.853660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3969383 0.9589279 0.8762627 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0205593084 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.665352485 A.U. after 13 cycles Convg = 0.3245D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039136485 RMS 0.005890452 Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00755 Eigenvalues --- 0.01364 0.02060 0.03069 0.03129 0.03975 Eigenvalues --- 0.04233 0.04595 0.04655 0.04834 0.05007 Eigenvalues --- 0.05095 0.05346 0.05371 0.05469 0.05498 Eigenvalues --- 0.07144 0.08925 0.12638 0.15348 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.17031 0.17470 0.17634 Eigenvalues --- 0.18881 0.21992 0.24570 0.26445 0.26804 Eigenvalues --- 0.27323 0.27432 0.29169 0.34272 0.34289 Eigenvalues --- 0.34500 0.34527 0.34540 0.34549 0.34619 Eigenvalues --- 0.34630 0.34633 0.34746 0.35762 0.36867 Eigenvalues --- 0.43863 0.43915 0.69884 0.85050 1.01578 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.35538 -0.35538 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.10218070 RMS(Int)= 0.00272669 Iteration 2 RMS(Cart)= 0.00471364 RMS(Int)= 0.00010665 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00010646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010646 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80078 0.00116 0.00360 -0.00183 0.00177 2.80255 R2 1.92865 -0.00063 -0.00077 -0.00014 -0.00091 1.92774 R3 1.92746 -0.00068 -0.00087 -0.00011 -0.00098 1.92648 R4 2.82273 0.01610 0.01244 0.01429 0.02673 2.84946 R5 2.92009 -0.00415 -0.00454 -0.00444 -0.00898 2.91111 R6 2.07581 0.00178 0.00195 0.00116 0.00312 2.07892 R7 2.33207 -0.02017 0.00418 -0.01726 -0.01308 2.31899 R8 2.44943 0.03914 0.02202 0.00864 0.03066 2.48009 R9 2.92227 -0.00315 -0.00544 -0.00098 -0.00642 2.91584 R10 2.07227 0.00026 0.00059 -0.00016 0.00043 2.07270 R11 2.07516 0.00139 0.00115 0.00134 0.00249 2.07766 R12 2.91348 -0.00265 -0.00337 -0.00215 -0.00552 2.90796 R13 2.91632 -0.00250 -0.00320 -0.00203 -0.00523 2.91109 R14 2.07256 0.00062 0.00127 -0.00024 0.00103 2.07359 R15 2.06973 0.00073 0.00092 0.00034 0.00126 2.07099 R16 2.06893 0.00083 0.00075 0.00072 0.00147 2.07040 R17 2.07104 0.00124 0.00136 0.00082 0.00218 2.07322 R18 2.06865 0.00093 0.00100 0.00063 0.00163 2.07027 R19 2.07100 0.00133 0.00139 0.00096 0.00234 2.07334 R20 2.06841 0.00089 0.00125 0.00027 0.00152 2.06994 R21 1.79155 0.02556 0.02167 0.00235 0.02402 1.81557 A1 1.87547 0.00101 0.00066 0.00427 0.00492 1.88039 A2 1.88153 0.00056 0.00146 0.00118 0.00263 1.88415 A3 1.85533 -0.00005 0.00001 0.00271 0.00269 1.85802 A4 1.87287 -0.00459 -0.00280 -0.02234 -0.02514 1.84773 A5 1.90814 -0.00084 -0.00187 -0.00176 -0.00396 1.90418 A6 1.87881 0.00566 0.00741 0.03472 0.04194 1.92075 A7 2.04479 0.00309 0.00096 -0.00126 -0.00054 2.04425 A8 1.86864 -0.00300 -0.00350 -0.01742 -0.02058 1.84806 A9 1.88433 0.00011 0.00059 0.01177 0.01207 1.89641 A10 2.08048 0.00937 -0.00339 0.02838 0.02478 2.10526 A11 2.05173 -0.00865 -0.01623 -0.00199 -0.01842 2.03331 A12 2.15094 -0.00073 0.01961 -0.02667 -0.00726 2.14368 A13 2.03435 0.00126 -0.00180 0.00611 0.00424 2.03859 A14 1.88263 -0.00011 0.00109 0.00405 0.00507 1.88770 A15 1.88711 -0.00170 -0.00097 -0.01277 -0.01374 1.87337 A16 1.90674 0.00017 0.00054 0.00798 0.00846 1.91520 A17 1.89238 -0.00013 0.00104 -0.00685 -0.00583 1.88655 A18 1.85235 0.00045 0.00025 0.00094 0.00123 1.85358 A19 1.94100 -0.00166 -0.00209 -0.01143 -0.01367 1.92733 A20 1.97976 0.00017 -0.00061 -0.00646 -0.00729 1.97247 A21 1.89068 -0.00032 -0.00023 0.00135 0.00123 1.89192 A22 1.94045 -0.00039 0.00017 -0.00776 -0.00782 1.93264 A23 1.84410 0.00164 0.00200 0.01445 0.01649 1.86059 A24 1.86011 0.00080 0.00113 0.01292 0.01408 1.87419 A25 1.93564 0.00028 0.00003 0.00201 0.00204 1.93768 A26 1.92973 0.00019 -0.00093 0.00292 0.00198 1.93171 A27 1.94561 0.00042 0.00066 -0.00098 -0.00032 1.94529 A28 1.87480 0.00041 0.00107 0.00318 0.00424 1.87904 A29 1.88737 -0.00062 -0.00049 -0.00304 -0.00353 1.88383 A30 1.88835 -0.00072 -0.00033 -0.00420 -0.00453 1.88382 A31 1.93091 -0.00043 -0.00108 0.00017 -0.00092 1.92999 A32 1.94129 0.00062 0.00061 -0.00027 0.00033 1.94163 A33 1.94643 0.00106 0.00044 0.00517 0.00561 1.95203 A34 1.88969 -0.00076 -0.00047 -0.00540 -0.00587 1.88382 A35 1.86444 0.00042 0.00116 0.00336 0.00451 1.86895 A36 1.88830 -0.00098 -0.00067 -0.00326 -0.00392 1.88438 A37 2.00540 -0.02153 -0.01944 -0.05626 -0.07570 1.92970 D1 -1.03852 0.00164 0.00084 0.01383 0.01495 -1.02357 D2 3.01028 0.00149 0.00291 0.03198 0.03493 3.04522 D3 0.96759 -0.00133 -0.00087 -0.00037 -0.00155 0.96604 D4 -3.03182 0.00092 -0.00020 0.00801 0.00808 -3.02375 D5 1.01699 0.00077 0.00187 0.02616 0.02805 1.04504 D6 -1.02571 -0.00205 -0.00192 -0.00619 -0.00843 -1.03414 D7 1.19206 0.00115 0.00202 0.00382 0.00582 1.19788 D8 -1.94094 0.00272 0.00396 0.03838 0.04246 -1.89848 D9 -2.93857 -0.00153 -0.00211 -0.01771 -0.01983 -2.95840 D10 0.21161 0.00004 -0.00017 0.01685 0.01681 0.22841 D11 -0.82083 -0.00168 -0.00347 -0.01687 -0.02051 -0.84134 D12 2.32935 -0.00011 -0.00152 0.01769 0.01612 2.34548 D13 -3.09544 -0.00254 -0.00352 0.11291 0.10937 -2.98607 D14 1.03654 -0.00357 -0.00384 0.09470 0.09082 1.12736 D15 -0.95964 -0.00318 -0.00421 0.09797 0.09376 -0.86588 D16 1.05331 0.00205 0.00112 0.14535 0.14649 1.19980 D17 -1.09790 0.00102 0.00080 0.12714 0.12795 -0.96995 D18 -3.09408 0.00141 0.00043 0.13040 0.13088 -2.96320 D19 -1.05623 0.00380 0.00460 0.15982 0.16442 -0.89181 D20 3.07575 0.00277 0.00428 0.14161 0.14587 -3.06156 D21 1.07957 0.00316 0.00392 0.14488 0.14881 1.22837 D22 -3.11264 -0.00211 -0.00223 -0.03404 -0.03606 3.13449 D23 0.03792 -0.00052 -0.00024 0.00173 0.00129 0.03921 D24 -3.01597 -0.00167 -0.00184 -0.02436 -0.02618 -3.04215 D25 1.06464 0.00009 0.00017 0.00065 0.00077 1.06541 D26 -0.99672 -0.00080 -0.00071 -0.01245 -0.01317 -1.00989 D27 -0.87727 -0.00076 -0.00125 -0.00797 -0.00916 -0.88644 D28 -3.07985 0.00099 0.00076 0.01705 0.01779 -3.06207 D29 1.14197 0.00011 -0.00013 0.00395 0.00385 1.14582 D30 1.13418 -0.00021 -0.00011 -0.00631 -0.00639 1.12778 D31 -1.06841 0.00154 0.00190 0.01870 0.02056 -1.04785 D32 -3.12977 0.00066 0.00101 0.00560 0.00662 -3.12315 D33 0.98510 0.00002 0.00044 0.01219 0.01256 0.99767 D34 3.06289 0.00083 0.00119 0.01933 0.02047 3.08336 D35 -1.11898 0.00033 0.00060 0.01534 0.01587 -1.10311 D36 -3.07396 -0.00137 -0.00191 -0.01146 -0.01334 -3.08730 D37 -0.99617 -0.00055 -0.00116 -0.00432 -0.00544 -1.00160 D38 1.10514 -0.00106 -0.00175 -0.00831 -0.01003 1.09511 D39 -1.06268 0.00030 0.00061 0.00807 0.00870 -1.05398 D40 1.01511 0.00112 0.00137 0.01521 0.01661 1.03172 D41 3.11642 0.00061 0.00077 0.01122 0.01201 3.12844 D42 -3.13635 -0.00147 -0.00169 -0.01701 -0.01870 3.12813 D43 1.04590 -0.00063 -0.00078 -0.01013 -0.01091 1.03499 D44 -1.06382 -0.00053 -0.00066 -0.00935 -0.00999 -1.07381 D45 0.94396 0.00096 0.00150 0.00994 0.01143 0.95539 D46 -1.15698 0.00179 0.00241 0.01682 0.01922 -1.13775 D47 3.01650 0.00190 0.00253 0.01760 0.02013 3.03663 D48 -1.05738 -0.00124 -0.00158 -0.01055 -0.01214 -1.06951 D49 3.12487 -0.00040 -0.00067 -0.00367 -0.00435 3.12053 D50 1.01516 -0.00030 -0.00055 -0.00289 -0.00343 1.01173 Item Value Threshold Converged? Maximum Force 0.039136 0.002500 NO RMS Force 0.005890 0.001667 NO Maximum Displacement 0.445203 0.010000 NO RMS Displacement 0.102181 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.483046 0.000000 3 C 2.386614 1.507870 0.000000 4 O 2.914823 2.380063 1.227156 0.000000 5 C 2.463292 1.540492 2.600972 3.725781 0.000000 6 C 3.883440 2.626330 3.302444 4.373615 1.542997 7 C 4.987483 3.951617 4.639284 5.787600 2.531070 8 C 4.442705 3.174629 3.987069 4.791461 2.571485 9 O 3.276853 2.400434 1.312409 2.230318 2.817647 10 H 1.020117 2.040079 2.539324 2.603523 3.340546 11 H 1.019451 2.042254 3.274164 3.812051 2.634204 12 H 2.128014 1.100119 2.095727 2.582673 2.160467 13 H 2.720737 2.151561 2.812423 4.010705 1.096825 14 H 2.588036 2.142723 3.493688 4.511914 1.099449 15 H 4.232496 2.851053 2.987098 4.009995 2.157244 16 H 5.096865 4.197268 4.704298 5.910010 2.763413 17 H 5.947195 4.785467 5.327834 6.414135 3.489039 18 H 5.125523 4.297443 5.255849 6.392761 2.818891 19 H 5.504815 4.178293 4.793456 5.559114 3.518063 20 H 4.531309 3.522642 4.630634 5.426147 2.835164 21 H 4.189217 2.889269 3.554252 4.124585 2.860567 22 H 4.011838 3.233067 1.879163 2.319107 3.773795 6 7 8 9 10 6 C 0.000000 7 C 1.538826 0.000000 8 C 1.540485 2.533654 0.000000 9 O 3.267461 4.329309 4.313866 0.000000 10 H 4.635065 5.865907 5.016406 3.632615 0.000000 11 H 4.042156 5.019486 4.421660 4.150980 1.633750 12 H 2.806923 4.256772 2.774483 3.157809 2.362963 13 H 2.174095 2.695848 3.510395 2.623777 3.658485 14 H 2.154816 2.782694 2.793927 3.865594 3.512310 15 H 1.097298 2.130043 2.141772 2.678009 4.872895 16 H 2.186074 1.095922 3.493201 4.143929 6.018603 17 H 2.181531 1.095609 2.764169 4.948041 6.770696 18 H 2.192430 1.097098 2.819312 5.115522 6.046389 19 H 2.181698 2.742527 1.095541 4.957740 6.060503 20 H 2.191317 2.836585 1.097164 5.081620 5.140996 21 H 2.197400 3.497040 1.095365 4.126586 4.557750 22 H 4.106131 5.139069 5.075868 0.960760 4.195241 11 12 13 14 15 11 H 0.000000 12 H 2.389992 0.000000 13 H 3.033298 3.054497 0.000000 14 H 2.318104 2.526211 1.756352 0.000000 15 H 4.621463 3.093596 2.523818 3.054265 0.000000 16 H 5.234693 4.743737 2.470948 3.135574 2.476184 17 H 6.005979 4.956905 3.707080 3.790153 2.462558 18 H 4.940038 4.538397 3.057644 2.623408 3.061816 19 H 5.515417 3.774038 4.335872 3.786968 2.488807 20 H 4.259648 3.067009 3.812725 2.611964 3.068851 21 H 4.261313 2.196810 3.871631 3.195223 2.486051 22 H 4.949591 3.885938 3.552852 4.822690 3.368207 16 17 18 19 20 16 H 0.000000 17 H 1.769169 0.000000 18 H 1.773466 1.773203 0.000000 19 H 3.747978 2.518733 3.114968 0.000000 20 H 3.846748 3.176468 2.681664 1.773204 0.000000 21 H 4.347976 3.752903 3.847712 1.762118 1.773423 22 H 4.907651 5.654767 5.990511 5.625073 5.914194 21 22 21 H 0.000000 22 H 4.797825 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.575618 1.712167 -0.636681 2 6 0 0.764286 0.695080 0.075147 3 6 0 1.619889 -0.544973 0.137452 4 8 0 2.630047 -0.573107 0.833657 5 6 0 -0.606171 0.568831 -0.616969 6 6 0 -1.672117 -0.285170 0.100861 7 6 0 -2.926561 -0.429140 -0.778701 8 6 0 -2.042185 0.259246 1.493612 9 8 0 1.252626 -1.548705 -0.624163 10 1 0 2.438536 1.846067 -0.109346 11 1 0 1.073084 2.598308 -0.598031 12 1 0 0.604287 1.003303 1.119016 13 1 0 -0.442966 0.182382 -1.630402 14 1 0 -1.007356 1.585386 -0.737197 15 1 0 -1.269346 -1.296276 0.240513 16 1 0 -2.676439 -0.867634 -1.751432 17 1 0 -3.662710 -1.083319 -0.298605 18 1 0 -3.404148 0.542020 -0.958654 19 1 0 -2.809752 -0.367594 1.960647 20 1 0 -2.434220 1.281969 1.429449 21 1 0 -1.180187 0.269588 2.169391 22 1 0 1.857661 -2.288128 -0.522949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4222034 0.9321337 0.8610614 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.2481072654 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.670479718 A.U. after 14 cycles Convg = 0.2863D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027031398 RMS 0.003693093 Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.44D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00230 0.00230 0.00298 0.00753 Eigenvalues --- 0.01372 0.02151 0.03096 0.03410 0.03932 Eigenvalues --- 0.04342 0.04578 0.04653 0.04668 0.04794 Eigenvalues --- 0.04944 0.05322 0.05377 0.05448 0.05465 Eigenvalues --- 0.07161 0.08968 0.12649 0.13751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16070 0.16733 0.17203 0.18595 Eigenvalues --- 0.19182 0.22286 0.23593 0.26528 0.26754 Eigenvalues --- 0.27356 0.27444 0.29172 0.34232 0.34294 Eigenvalues --- 0.34442 0.34529 0.34540 0.34551 0.34621 Eigenvalues --- 0.34632 0.34634 0.34758 0.35636 0.36454 Eigenvalues --- 0.43864 0.43919 0.62034 0.83688 1.02171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.37430 -0.11832 -0.25598 Cosine: 0.941 > 0.840 Length: 0.807 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.09881621 RMS(Int)= 0.00342955 Iteration 2 RMS(Cart)= 0.00596008 RMS(Int)= 0.00038025 Iteration 3 RMS(Cart)= 0.00001534 RMS(Int)= 0.00038007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80255 -0.00082 0.00611 -0.00839 -0.00228 2.80027 R2 1.92774 -0.00024 -0.00150 0.00032 -0.00119 1.92655 R3 1.92648 -0.00017 -0.00168 0.00065 -0.00103 1.92545 R4 2.84946 0.00847 0.02882 0.01353 0.04235 2.89181 R5 2.91111 -0.00313 -0.01023 -0.00853 -0.01876 2.89235 R6 2.07892 0.00087 0.00412 0.00057 0.00470 2.08362 R7 2.31899 -0.01413 0.00142 -0.02627 -0.02484 2.29414 R8 2.48009 0.02703 0.04478 0.01397 0.05875 2.53884 R9 2.91584 -0.00111 -0.01064 0.00310 -0.00753 2.90831 R10 2.07270 -0.00049 0.00106 -0.00274 -0.00168 2.07102 R11 2.07766 0.00077 0.00267 0.00141 0.00408 2.08174 R12 2.90796 -0.00125 -0.00716 -0.00089 -0.00805 2.89991 R13 2.91109 -0.00122 -0.00680 -0.00099 -0.00779 2.90330 R14 2.07359 0.00130 0.00231 0.00305 0.00536 2.07895 R15 2.07099 0.00028 0.00187 -0.00023 0.00164 2.07263 R16 2.07040 0.00043 0.00169 0.00060 0.00229 2.07269 R17 2.07322 0.00047 0.00287 -0.00010 0.00277 2.07599 R18 2.07027 0.00042 0.00212 0.00022 0.00233 2.07260 R19 2.07334 0.00058 0.00298 0.00027 0.00325 2.07659 R20 2.06994 0.00009 0.00247 -0.00143 0.00104 2.07097 R21 1.81557 0.01373 0.04176 -0.00211 0.03965 1.85522 A1 1.88039 0.00098 0.00285 0.00942 0.01218 1.89257 A2 1.88415 0.00082 0.00320 0.00613 0.00925 1.89340 A3 1.85802 -0.00029 0.00102 0.00311 0.00395 1.86197 A4 1.84773 -0.00096 -0.01365 -0.01731 -0.03107 1.81667 A5 1.90418 0.00103 -0.00431 0.00954 0.00334 1.90753 A6 1.92075 0.00186 0.02691 0.03506 0.06094 1.98169 A7 2.04425 -0.00208 0.00124 -0.03174 -0.03102 2.01322 A8 1.84806 -0.00085 -0.01300 -0.01808 -0.02988 1.81819 A9 1.89641 0.00115 0.00540 0.02526 0.02897 1.92538 A10 2.10526 0.00564 0.00415 0.03916 0.04284 2.14811 A11 2.03331 -0.00633 -0.03144 -0.00589 -0.03779 1.99551 A12 2.14368 0.00072 0.02694 -0.03060 -0.00412 2.13956 A13 2.03859 -0.00119 -0.00114 -0.00392 -0.00512 2.03348 A14 1.88770 0.00037 0.00355 -0.00684 -0.00333 1.88437 A15 1.87337 0.00004 -0.00660 0.00563 -0.00098 1.87239 A16 1.91520 0.00005 0.00398 -0.00729 -0.00336 1.91184 A17 1.88655 0.00093 -0.00060 0.01208 0.01143 1.89798 A18 1.85358 -0.00011 0.00083 0.00120 0.00206 1.85563 A19 1.92733 -0.00105 -0.00828 -0.01130 -0.01980 1.90754 A20 1.97247 0.00082 -0.00366 0.00199 -0.00212 1.97035 A21 1.89192 -0.00050 0.00011 -0.00554 -0.00520 1.88671 A22 1.93264 -0.00051 -0.00266 -0.00787 -0.01095 1.92169 A23 1.86059 0.00099 0.00920 0.01233 0.02154 1.88214 A24 1.87419 0.00030 0.00698 0.01184 0.01884 1.89303 A25 1.93768 0.00040 0.00081 0.00476 0.00552 1.94321 A26 1.93171 0.00056 -0.00066 0.00818 0.00748 1.93919 A27 1.94529 -0.00047 0.00089 -0.00806 -0.00716 1.93813 A28 1.87904 0.00001 0.00320 0.00358 0.00669 1.88573 A29 1.88383 -0.00020 -0.00207 -0.00363 -0.00569 1.87814 A30 1.88382 -0.00032 -0.00219 -0.00498 -0.00716 1.87666 A31 1.92999 -0.00002 -0.00198 0.00203 -0.00002 1.92998 A32 1.94163 -0.00019 0.00105 -0.00511 -0.00407 1.93756 A33 1.95203 0.00110 0.00277 0.01099 0.01372 1.96575 A34 1.88382 -0.00034 -0.00291 -0.00691 -0.00985 1.87398 A35 1.86895 -0.00010 0.00345 0.00167 0.00504 1.87399 A36 1.88438 -0.00050 -0.00247 -0.00312 -0.00558 1.87880 A37 1.92970 -0.01122 -0.05774 -0.05912 -0.11686 1.81283 D1 -1.02357 -0.00018 0.00687 0.01649 0.02398 -0.99959 D2 3.04522 0.00235 0.01747 0.06064 0.07859 3.12381 D3 0.96604 -0.00080 -0.00190 0.00292 0.00008 0.96611 D4 -3.02375 -0.00075 0.00272 0.00506 0.00830 -3.01545 D5 1.04504 0.00178 0.01332 0.04922 0.06291 1.10795 D6 -1.03414 -0.00137 -0.00605 -0.00850 -0.01560 -1.04974 D7 1.19788 0.00079 0.00523 0.02423 0.02955 1.22743 D8 -1.89848 0.00002 0.02188 -0.03919 -0.01774 -1.91623 D9 -2.95840 0.00002 -0.01062 0.00241 -0.00776 -2.96617 D10 0.22841 -0.00074 0.00603 -0.06101 -0.05505 0.17336 D11 -0.84134 -0.00049 -0.01292 0.00071 -0.01196 -0.85330 D12 2.34548 -0.00125 0.00373 -0.06271 -0.05925 2.28623 D13 -2.98607 -0.00237 0.03561 -0.18977 -0.15428 -3.14035 D14 1.12736 -0.00186 0.02818 -0.17135 -0.14330 0.98407 D15 -0.86588 -0.00192 0.02873 -0.17221 -0.14357 -1.00945 D16 1.19980 -0.00046 0.05652 -0.15229 -0.09587 1.10393 D17 -0.96995 0.00005 0.04909 -0.13387 -0.08489 -1.05484 D18 -2.96320 -0.00001 0.04965 -0.13473 -0.08516 -3.04836 D19 -0.89181 0.00118 0.06851 -0.12665 -0.05794 -0.94975 D20 -3.06156 0.00169 0.06108 -0.10823 -0.04696 -3.10852 D21 1.22837 0.00163 0.06163 -0.10909 -0.04723 1.18115 D22 3.13449 -0.00051 -0.01687 0.00620 -0.01146 3.12303 D23 0.03921 -0.00142 0.00012 -0.06073 -0.05982 -0.02062 D24 -3.04215 -0.00012 -0.01258 0.09941 0.08685 -2.95530 D25 1.06541 0.00075 0.00055 0.11704 0.11750 1.18290 D26 -1.00989 0.00021 -0.00601 0.10473 0.09876 -0.91113 D27 -0.88644 -0.00049 -0.00532 0.08098 0.07569 -0.81074 D28 -3.06207 0.00038 0.00781 0.09861 0.10634 -2.95572 D29 1.14582 -0.00017 0.00124 0.08631 0.08761 1.23343 D30 1.12778 -0.00009 -0.00256 0.08521 0.08268 1.21046 D31 -1.04785 0.00079 0.01057 0.10283 0.11333 -0.93452 D32 -3.12315 0.00024 0.00400 0.09053 0.09459 -3.02856 D33 0.99767 -0.00045 0.00537 0.00748 0.01264 1.01031 D34 3.08336 0.00018 0.00947 0.02042 0.02974 3.11310 D35 -1.10311 -0.00016 0.00684 0.01429 0.02095 -1.08216 D36 -3.08730 -0.00053 -0.00789 -0.00405 -0.01188 -3.09918 D37 -1.00160 0.00010 -0.00378 0.00889 0.00522 -0.99638 D38 1.09511 -0.00024 -0.00641 0.00276 -0.00357 1.09154 D39 -1.05398 0.00013 0.00418 0.01298 0.01723 -1.03675 D40 1.03172 0.00076 0.00829 0.02592 0.03433 1.06605 D41 3.12844 0.00042 0.00566 0.01979 0.02554 -3.12921 D42 3.12813 -0.00082 -0.00956 -0.03557 -0.04516 3.08297 D43 1.03499 -0.00026 -0.00527 -0.02486 -0.03016 1.00482 D44 -1.07381 -0.00024 -0.00474 -0.02491 -0.02965 -1.10346 D45 0.95539 0.00034 0.00654 -0.01604 -0.00950 0.94589 D46 -1.13775 0.00090 0.01084 -0.00534 0.00550 -1.13226 D47 3.03663 0.00092 0.01137 -0.00538 0.00602 3.04265 D48 -1.06951 -0.00075 -0.00694 -0.03337 -0.04030 -1.10981 D49 3.12053 -0.00018 -0.00264 -0.02267 -0.02530 3.09522 D50 1.01173 -0.00017 -0.00211 -0.02271 -0.02479 0.98694 Item Value Threshold Converged? Maximum Force 0.027031 0.002500 NO RMS Force 0.003693 0.001667 NO Maximum Displacement 0.291154 0.010000 NO RMS Displacement 0.099249 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.481840 0.000000 3 C 2.375182 1.530279 0.000000 4 O 2.938822 2.417317 1.214009 0.000000 5 C 2.457077 1.530564 2.586488 3.718988 0.000000 6 C 3.877316 2.610360 3.216662 4.298124 1.539011 7 C 4.950016 3.914232 4.514762 5.667752 2.506817 8 C 4.531630 3.219334 3.986435 4.830981 2.562918 9 O 3.275920 2.416833 1.343497 2.244037 2.753020 10 H 1.019488 2.047130 2.514826 2.625145 3.339477 11 H 1.018907 2.047289 3.274674 3.842830 2.667000 12 H 2.171823 1.102604 2.093762 2.610221 2.174911 13 H 2.643798 2.139748 2.818899 4.004762 1.095938 14 H 2.646987 2.134907 3.497234 4.532150 1.101609 15 H 4.153781 2.790677 2.826934 3.836759 2.151957 16 H 5.003646 4.137014 4.548745 5.740499 2.745913 17 H 5.922747 4.762981 5.208757 6.295711 3.474558 18 H 5.114555 4.264873 5.154497 6.310941 2.775763 19 H 5.583430 4.220498 4.779375 5.581790 3.510587 20 H 4.660638 3.579018 4.654040 5.510681 2.810513 21 H 4.319446 2.974536 3.625744 4.242721 2.877140 22 H 3.969494 3.223568 1.844198 2.233839 3.726756 6 7 8 9 10 6 C 0.000000 7 C 1.534568 0.000000 8 C 1.536363 2.517169 0.000000 9 O 3.053488 4.044948 4.176367 0.000000 10 H 4.637547 5.835095 5.148553 3.630277 0.000000 11 H 4.114108 5.078936 4.580294 4.156513 1.635220 12 H 2.840826 4.289018 2.884994 3.146252 2.425721 13 H 2.167469 2.631343 3.494183 2.613480 3.583443 14 H 2.161436 2.807299 2.745968 3.827500 3.574190 15 H 1.100136 2.144652 2.154357 2.389683 4.783255 16 H 2.186935 1.096790 3.482905 3.838497 5.915118 17 H 2.184074 1.096822 2.750339 4.651934 6.756188 18 H 2.184630 1.098566 2.793989 4.863079 6.054673 19 H 2.178977 2.720135 1.096775 4.785921 6.184308 20 H 2.186044 2.813337 1.098884 4.962629 5.331397 21 H 2.203886 3.489817 1.095912 4.090192 4.740040 22 H 3.924740 4.890998 4.954956 0.981743 4.128627 11 12 13 14 15 11 H 0.000000 12 H 2.454464 0.000000 13 H 2.974386 3.062628 0.000000 14 H 2.417545 2.523816 1.758729 0.000000 15 H 4.621416 3.065840 2.548704 3.056785 0.000000 16 H 5.235976 4.748120 2.411190 3.185521 2.491411 17 H 6.081701 5.004916 3.663682 3.804808 2.498928 18 H 5.026396 4.584126 2.950653 2.629441 3.070901 19 H 5.671121 3.883954 4.319235 3.744848 2.518767 20 H 4.465455 3.208120 3.757851 2.540127 3.077788 21 H 4.430940 2.324935 3.901843 3.143678 2.503605 22 H 4.919048 3.840439 3.568469 4.796358 3.115111 16 17 18 19 20 16 H 0.000000 17 H 1.775167 0.000000 18 H 1.771673 1.770739 0.000000 19 H 3.733304 2.494717 3.083258 0.000000 20 H 3.825245 3.153507 2.643464 1.769214 0.000000 21 H 4.351646 3.747137 3.826729 1.766830 1.771651 22 H 4.640310 5.387658 5.771546 5.470328 5.813517 21 22 21 H 0.000000 22 H 4.765208 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.657891 1.699310 -0.582062 2 6 0 0.790477 0.743122 0.145363 3 6 0 1.582835 -0.565935 0.128237 4 8 0 2.598933 -0.733857 0.771015 5 6 0 -0.580842 0.687967 -0.532183 6 6 0 -1.619038 -0.259686 0.094440 7 6 0 -2.821114 -0.390948 -0.850378 8 6 0 -2.086918 0.200789 1.483491 9 8 0 1.058218 -1.520350 -0.658435 10 1 0 2.560890 1.738579 -0.110461 11 1 0 1.247927 2.629063 -0.506833 12 1 0 0.678845 0.977160 1.217045 13 1 0 -0.427779 0.420203 -1.583826 14 1 0 -0.988546 1.711350 -0.529499 15 1 0 -1.158358 -1.253768 0.193804 16 1 0 -2.515000 -0.760215 -1.836727 17 1 0 -3.568291 -1.084063 -0.444994 18 1 0 -3.315187 0.579176 -0.997346 19 1 0 -2.867419 -0.466783 1.868305 20 1 0 -2.512799 1.212873 1.440379 21 1 0 -1.274868 0.213113 2.219322 22 1 0 1.685738 -2.270066 -0.569198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4047179 0.9624609 0.8793466 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1497761850 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.672479851 A.U. after 13 cycles Convg = 0.3470D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007594608 RMS 0.001623189 Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.84D-01 RLast= 4.99D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00225 0.00230 0.00230 0.00324 0.00756 Eigenvalues --- 0.01381 0.02215 0.03211 0.03489 0.03936 Eigenvalues --- 0.04506 0.04631 0.04658 0.04743 0.04902 Eigenvalues --- 0.05216 0.05255 0.05370 0.05427 0.05470 Eigenvalues --- 0.07239 0.08900 0.12605 0.14855 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16017 0.16270 0.16588 0.17001 0.18142 Eigenvalues --- 0.18211 0.22191 0.24349 0.26509 0.26746 Eigenvalues --- 0.27324 0.27435 0.29627 0.34031 0.34295 Eigenvalues --- 0.34395 0.34530 0.34542 0.34596 0.34622 Eigenvalues --- 0.34632 0.34669 0.34755 0.34950 0.36268 Eigenvalues --- 0.43865 0.43929 0.59283 0.83533 1.02033 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.915 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.69791 0.30209 Cosine: 0.915 > 0.500 Length: 1.092 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.14366412 RMS(Int)= 0.00472112 Iteration 2 RMS(Cart)= 0.00943911 RMS(Int)= 0.00011449 Iteration 3 RMS(Cart)= 0.00003178 RMS(Int)= 0.00011349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011349 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80027 -0.00265 0.00068 -0.00800 -0.00731 2.79296 R2 1.92655 0.00023 0.00036 -0.00008 0.00028 1.92683 R3 1.92545 0.00061 0.00031 0.00073 0.00103 1.92649 R4 2.89181 0.00218 -0.01272 0.02388 0.01116 2.90297 R5 2.89235 0.00235 0.00564 -0.00331 0.00232 2.89467 R6 2.08362 0.00026 -0.00141 0.00267 0.00126 2.08488 R7 2.29414 -0.00143 0.00746 -0.01370 -0.00624 2.28791 R8 2.53884 0.00759 -0.01765 0.03547 0.01782 2.55666 R9 2.90831 0.00286 0.00226 0.00525 0.00751 2.91582 R10 2.07102 -0.00030 0.00050 -0.00205 -0.00155 2.06947 R11 2.08174 -0.00028 -0.00123 0.00130 0.00007 2.08181 R12 2.89991 0.00141 0.00242 0.00029 0.00270 2.90262 R13 2.90330 0.00062 0.00234 -0.00181 0.00053 2.90383 R14 2.07895 -0.00268 -0.00161 -0.00240 -0.00401 2.07495 R15 2.07263 -0.00041 -0.00049 -0.00024 -0.00073 2.07190 R16 2.07269 -0.00022 -0.00069 0.00056 -0.00013 2.07256 R17 2.07599 -0.00018 -0.00083 0.00070 -0.00013 2.07586 R18 2.07260 -0.00021 -0.00070 0.00055 -0.00015 2.07245 R19 2.07659 -0.00037 -0.00098 0.00057 -0.00041 2.07618 R20 2.07097 0.00022 -0.00031 0.00061 0.00030 2.07127 R21 1.85522 -0.00323 -0.01191 0.01508 0.00317 1.85839 A1 1.89257 0.00011 -0.00366 0.00749 0.00383 1.89640 A2 1.89340 0.00115 -0.00278 0.01133 0.00856 1.90196 A3 1.86197 -0.00054 -0.00119 -0.00048 -0.00166 1.86031 A4 1.81667 -0.00106 0.00933 -0.00931 0.00003 1.81670 A5 1.90753 0.00019 -0.00100 0.00498 0.00443 1.91196 A6 1.98169 -0.00105 -0.01830 0.00420 -0.01383 1.96786 A7 2.01322 0.00288 0.00932 -0.00129 0.00811 2.02133 A8 1.81819 0.00059 0.00897 -0.00220 0.00651 1.82469 A9 1.92538 -0.00145 -0.00870 0.00281 -0.00549 1.91989 A10 2.14811 -0.00225 -0.01287 0.01330 0.00005 2.14816 A11 1.99551 0.00568 0.01135 -0.00331 0.00767 2.00318 A12 2.13956 -0.00343 0.00124 -0.00992 -0.00905 2.13051 A13 2.03348 0.00232 0.00154 0.00308 0.00456 2.03804 A14 1.88437 -0.00141 0.00100 -0.00125 -0.00034 1.88403 A15 1.87239 -0.00040 0.00030 -0.00562 -0.00534 1.86704 A16 1.91184 0.00101 0.00101 0.01229 0.01329 1.92513 A17 1.89798 -0.00204 -0.00343 -0.00896 -0.01237 1.88560 A18 1.85563 0.00037 -0.00062 -0.00013 -0.00070 1.85493 A19 1.90754 0.00116 0.00595 -0.00112 0.00487 1.91241 A20 1.97035 -0.00158 0.00064 -0.00513 -0.00441 1.96593 A21 1.88671 0.00043 0.00156 -0.00183 -0.00032 1.88639 A22 1.92169 0.00066 0.00329 -0.00078 0.00258 1.92427 A23 1.88214 -0.00072 -0.00647 0.00616 -0.00031 1.88183 A24 1.89303 0.00005 -0.00566 0.00327 -0.00241 1.89063 A25 1.94321 0.00009 -0.00166 0.00346 0.00181 1.94502 A26 1.93919 0.00041 -0.00225 0.00631 0.00407 1.94326 A27 1.93813 -0.00021 0.00215 -0.00578 -0.00362 1.93451 A28 1.88573 -0.00035 -0.00201 0.00095 -0.00104 1.88469 A29 1.87814 0.00010 0.00171 -0.00193 -0.00023 1.87791 A30 1.87666 -0.00005 0.00215 -0.00331 -0.00116 1.87550 A31 1.92998 0.00053 0.00000 0.00342 0.00344 1.93342 A32 1.93756 -0.00020 0.00122 -0.00396 -0.00274 1.93482 A33 1.96575 -0.00044 -0.00412 0.00485 0.00073 1.96648 A34 1.87398 0.00004 0.00296 -0.00316 -0.00019 1.87378 A35 1.87399 -0.00010 -0.00151 0.00118 -0.00031 1.87368 A36 1.87880 0.00019 0.00168 -0.00267 -0.00100 1.87780 A37 1.81283 0.00680 0.03510 -0.02190 0.01321 1.82604 D1 -0.99959 0.00097 -0.00720 0.00648 -0.00083 -1.00043 D2 3.12381 -0.00192 -0.02361 0.01082 -0.01291 3.11090 D3 0.96611 0.00057 -0.00002 0.00041 0.00061 0.96673 D4 -3.01545 0.00095 -0.00249 -0.00291 -0.00551 -3.02095 D5 1.10795 -0.00194 -0.01890 0.00143 -0.01758 1.09037 D6 -1.04974 0.00055 0.00469 -0.00897 -0.00406 -1.05380 D7 1.22743 -0.00175 -0.00888 -0.02180 -0.03070 1.19673 D8 -1.91623 0.00070 0.00533 0.02051 0.02598 -1.89024 D9 -2.96617 -0.00063 0.00233 -0.02276 -0.02057 -2.98674 D10 0.17336 0.00181 0.01654 0.01955 0.03611 0.20947 D11 -0.85330 -0.00036 0.00359 -0.02155 -0.01804 -0.87135 D12 2.28623 0.00208 0.01780 0.02076 0.03864 2.32487 D13 -3.14035 0.00290 0.04634 0.16768 0.21406 -2.92629 D14 0.98407 0.00103 0.04304 0.15012 0.19321 1.17728 D15 -1.00945 0.00149 0.04312 0.15366 0.19682 -0.81263 D16 1.10393 0.00230 0.02880 0.17684 0.20564 1.30957 D17 -1.05484 0.00043 0.02550 0.15927 0.18480 -0.87005 D18 -3.04836 0.00089 0.02558 0.16281 0.18840 -2.85996 D19 -0.94975 0.00068 0.01740 0.17849 0.19583 -0.75392 D20 -3.10852 -0.00119 0.01411 0.16092 0.17498 -2.93354 D21 1.18115 -0.00073 0.01419 0.16446 0.17859 1.35973 D22 3.12303 -0.00148 0.00344 -0.04512 -0.04139 3.08163 D23 -0.02062 0.00095 0.01797 -0.00302 0.01466 -0.00595 D24 -2.95530 -0.00039 -0.02609 -0.00174 -0.02785 -2.98315 D25 1.18290 -0.00099 -0.03529 0.00363 -0.03167 1.15124 D26 -0.91113 -0.00036 -0.02967 0.00397 -0.02573 -0.93686 D27 -0.81074 0.00028 -0.02274 0.00900 -0.01370 -0.82444 D28 -2.95572 -0.00032 -0.03194 0.01437 -0.01752 -2.97324 D29 1.23343 0.00031 -0.02631 0.01471 -0.01158 1.22185 D30 1.21046 0.00013 -0.02483 0.01059 -0.01426 1.19619 D31 -0.93452 -0.00047 -0.03404 0.01596 -0.01809 -0.95261 D32 -3.02856 0.00016 -0.02841 0.01630 -0.01214 -3.04070 D33 1.01031 0.00059 -0.00380 0.01866 0.01490 1.02521 D34 3.11310 0.00048 -0.00893 0.02650 0.01759 3.13070 D35 -1.08216 0.00054 -0.00629 0.02267 0.01641 -1.06574 D36 -3.09918 -0.00017 0.00357 0.01088 0.01444 -3.08474 D37 -0.99638 -0.00028 -0.00157 0.01872 0.01713 -0.97925 D38 1.09154 -0.00022 0.00107 0.01490 0.01595 1.10749 D39 -1.03675 -0.00015 -0.00517 0.01799 0.01280 -1.02394 D40 1.06605 -0.00026 -0.01031 0.02583 0.01550 1.08155 D41 -3.12921 -0.00020 -0.00767 0.02201 0.01432 -3.11489 D42 3.08297 0.00066 0.01357 0.02201 0.03558 3.11855 D43 1.00482 0.00040 0.00906 0.02629 0.03536 1.04018 D44 -1.10346 0.00060 0.00890 0.02920 0.03810 -1.06536 D45 0.94589 -0.00021 0.00285 0.02764 0.03050 0.97639 D46 -1.13226 -0.00047 -0.00165 0.03192 0.03027 -1.10198 D47 3.04265 -0.00027 -0.00181 0.03482 0.03301 3.07566 D48 -1.10981 0.00024 0.01211 0.01872 0.03082 -1.07899 D49 3.09522 -0.00001 0.00760 0.02300 0.03060 3.12582 D50 0.98694 0.00019 0.00745 0.02590 0.03334 1.02028 Item Value Threshold Converged? Maximum Force 0.007595 0.002500 NO RMS Force 0.001623 0.001667 YES Maximum Displacement 0.575040 0.010000 NO RMS Displacement 0.146289 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477969 0.000000 3 C 2.376901 1.536187 0.000000 4 O 2.925493 2.419913 1.210709 0.000000 5 C 2.458807 1.531793 2.599151 3.727940 0.000000 6 C 3.871938 2.618470 3.348339 4.413423 1.542988 7 C 4.968264 3.927164 4.616948 5.761164 2.515561 8 C 4.420674 3.206095 4.147058 4.986022 2.562705 9 O 3.276560 2.435588 1.352927 2.244014 2.787533 10 H 1.019634 2.046503 2.518529 2.612230 3.342388 11 H 1.019454 2.050242 3.281561 3.837475 2.668013 12 H 2.159337 1.103272 2.104396 2.626010 2.172490 13 H 2.738567 2.139967 2.753571 3.945075 1.095117 14 H 2.558237 2.131966 3.490577 4.528119 1.101648 15 H 4.209595 2.809442 3.008574 3.994584 2.153640 16 H 5.097690 4.165315 4.619830 5.803546 2.763313 17 H 5.936755 4.778452 5.356591 6.437094 3.484219 18 H 5.073504 4.260983 5.217468 6.369521 2.773965 19 H 5.484999 4.203569 4.954207 5.751798 3.513914 20 H 4.517219 3.578564 4.790534 5.648151 2.821628 21 H 4.161850 2.937967 3.798228 4.417808 2.859077 22 H 3.965987 3.246604 1.862626 2.245280 3.763808 6 7 8 9 10 6 C 0.000000 7 C 1.535999 0.000000 8 C 1.536642 2.520842 0.000000 9 O 3.318166 4.256651 4.487651 0.000000 10 H 4.634061 5.853111 5.041448 3.631016 0.000000 11 H 4.046453 5.045939 4.368318 4.163864 1.634765 12 H 2.769824 4.240137 2.806503 3.179795 2.414177 13 H 2.180062 2.659406 3.501561 2.497607 3.658270 14 H 2.155711 2.799278 2.741400 3.821594 3.507602 15 H 1.098014 2.144115 2.151248 2.775204 4.838280 16 H 2.189203 1.096403 3.485978 3.975967 6.003708 17 H 2.188209 1.096753 2.750586 4.954869 6.770769 18 H 2.183228 1.098498 2.802623 5.001365 6.017462 19 H 2.181649 2.740745 1.096695 5.149738 6.081954 20 H 2.184152 2.800524 1.098669 5.210935 5.197324 21 H 2.204771 3.494593 1.096070 4.414702 4.583889 22 H 4.207969 5.127578 5.314751 0.983420 4.125486 11 12 13 14 15 11 H 0.000000 12 H 2.448477 0.000000 13 H 3.104890 3.053043 0.000000 14 H 2.332736 2.589139 1.757643 0.000000 15 H 4.607807 2.953044 2.556547 3.051651 0.000000 16 H 5.304520 4.709261 2.452223 3.189108 2.488061 17 H 6.020634 4.934486 3.695024 3.793583 2.508131 18 H 4.941673 4.562918 2.965200 2.609832 3.068003 19 H 5.464321 3.773898 4.335173 3.747780 2.507069 20 H 4.217633 3.206622 3.773121 2.547937 3.073630 21 H 4.161430 2.206590 3.888943 3.119817 2.513235 22 H 4.922214 3.884781 3.454395 4.792297 3.524652 16 17 18 19 20 16 H 0.000000 17 H 1.774128 0.000000 18 H 1.771160 1.769876 0.000000 19 H 3.746393 2.513408 3.120739 0.000000 20 H 3.818546 3.125212 2.634811 1.768850 0.000000 21 H 4.355892 3.758881 3.826981 1.766689 1.770952 22 H 4.790140 5.740260 5.930108 5.903343 6.102660 21 22 21 H 0.000000 22 H 5.151442 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.535151 1.617022 -0.853457 2 6 0 0.738531 0.716375 0.005976 3 6 0 1.662489 -0.487632 0.243758 4 8 0 2.673790 -0.423840 0.906342 5 6 0 -0.598000 0.407168 -0.675542 6 6 0 -1.678574 -0.273575 0.190345 7 6 0 -2.851480 -0.710544 -0.699960 8 6 0 -2.181426 0.629841 1.327116 9 8 0 1.296259 -1.619327 -0.400877 10 1 0 2.407986 1.837210 -0.374574 11 1 0 1.034094 2.497824 -0.964886 12 1 0 0.561604 1.132887 1.012168 13 1 0 -0.391016 -0.194157 -1.567083 14 1 0 -1.004073 1.365412 -1.036790 15 1 0 -1.239878 -1.176462 0.635289 16 1 0 -2.523120 -1.402740 -1.484271 17 1 0 -3.633245 -1.208927 -0.114020 18 1 0 -3.311624 0.156322 -1.193425 19 1 0 -2.963450 0.125735 1.907680 20 1 0 -2.615790 1.556443 0.927355 21 1 0 -1.385675 0.911721 2.026183 22 1 0 2.008498 -2.264885 -0.193305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4272140 0.9257790 0.8446318 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 481.7406358060 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.672949806 A.U. after 14 cycles Convg = 0.7674D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005732582 RMS 0.000993537 Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.57D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00226 0.00230 0.00233 0.00407 0.00756 Eigenvalues --- 0.01388 0.02382 0.03409 0.03556 0.03919 Eigenvalues --- 0.04527 0.04564 0.04658 0.04688 0.04876 Eigenvalues --- 0.05210 0.05261 0.05350 0.05438 0.05465 Eigenvalues --- 0.07258 0.08990 0.12753 0.15598 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16010 Eigenvalues --- 0.16017 0.16300 0.16772 0.17014 0.18206 Eigenvalues --- 0.18760 0.23042 0.24107 0.26542 0.26836 Eigenvalues --- 0.27346 0.27442 0.30397 0.33889 0.34298 Eigenvalues --- 0.34354 0.34530 0.34546 0.34597 0.34624 Eigenvalues --- 0.34632 0.34668 0.34768 0.35153 0.36765 Eigenvalues --- 0.43865 0.43938 0.57652 0.81408 1.02358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.75674 0.19371 -0.16149 0.23131 -0.02026 Cosine: 0.752 > 0.670 Length: 1.405 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.06316374 RMS(Int)= 0.00092438 Iteration 2 RMS(Cart)= 0.00162037 RMS(Int)= 0.00008456 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00008456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79296 -0.00119 0.00195 -0.00364 -0.00169 2.79127 R2 1.92683 -0.00011 0.00009 -0.00023 -0.00014 1.92669 R3 1.92649 -0.00024 -0.00010 -0.00028 -0.00038 1.92611 R4 2.90297 -0.00331 -0.00897 0.00019 -0.00878 2.89419 R5 2.89467 0.00054 0.00172 0.00213 0.00385 2.89852 R6 2.08488 -0.00023 -0.00096 0.00029 -0.00068 2.08421 R7 2.28791 0.00291 0.00601 -0.00162 0.00439 2.29230 R8 2.55666 -0.00010 -0.01108 0.00542 -0.00566 2.55100 R9 2.91582 -0.00056 -0.00075 -0.00052 -0.00127 2.91455 R10 2.06947 -0.00020 0.00044 -0.00034 0.00010 2.06957 R11 2.08181 -0.00035 -0.00061 -0.00045 -0.00106 2.08075 R12 2.90262 -0.00000 0.00050 0.00001 0.00051 2.90312 R13 2.90383 0.00007 0.00098 -0.00038 0.00060 2.90443 R14 2.07495 0.00105 0.00064 0.00021 0.00085 2.07580 R15 2.07190 -0.00022 -0.00006 -0.00050 -0.00056 2.07134 R16 2.07256 -0.00025 -0.00030 -0.00039 -0.00069 2.07188 R17 2.07586 -0.00022 -0.00040 -0.00012 -0.00052 2.07534 R18 2.07245 -0.00023 -0.00030 -0.00030 -0.00060 2.07185 R19 2.07618 -0.00025 -0.00039 -0.00028 -0.00067 2.07551 R20 2.07127 -0.00022 -0.00030 0.00007 -0.00022 2.07105 R21 1.85839 -0.00573 -0.00521 -0.00365 -0.00886 1.84954 A1 1.89640 -0.00000 -0.00249 0.00111 -0.00136 1.89505 A2 1.90196 -0.00044 -0.00292 -0.00016 -0.00305 1.89891 A3 1.86031 0.00022 -0.00036 0.00139 0.00108 1.86139 A4 1.81670 0.00156 0.00650 0.00090 0.00741 1.82411 A5 1.91196 0.00053 -0.00063 0.00222 0.00196 1.91392 A6 1.96786 -0.00080 -0.00762 0.00212 -0.00526 1.96259 A7 2.02133 -0.00219 -0.00021 -0.00029 -0.00040 2.02093 A8 1.82469 0.00019 0.00382 -0.00463 -0.00107 1.82362 A9 1.91989 0.00065 -0.00258 -0.00040 -0.00265 1.91724 A10 2.14816 -0.00077 -0.00777 0.00203 -0.00563 2.14252 A11 2.00318 -0.00090 0.00195 0.00028 0.00234 2.00552 A12 2.13051 0.00174 0.00629 -0.00237 0.00402 2.13453 A13 2.03804 -0.00304 -0.00197 -0.00581 -0.00775 2.03029 A14 1.88403 0.00139 -0.00069 0.00393 0.00326 1.88729 A15 1.86704 0.00119 0.00413 0.00163 0.00578 1.87283 A16 1.92513 -0.00002 -0.00479 0.00058 -0.00419 1.92094 A17 1.88560 0.00124 0.00380 -0.00008 0.00374 1.88935 A18 1.85493 -0.00056 -0.00016 0.00021 0.00003 1.85496 A19 1.91241 0.00034 0.00243 0.00162 0.00414 1.91655 A20 1.96593 -0.00023 0.00264 -0.00458 -0.00181 1.96412 A21 1.88639 0.00000 0.00005 0.00046 0.00044 1.88683 A22 1.92427 0.00016 0.00158 0.00114 0.00286 1.92713 A23 1.88183 -0.00028 -0.00423 0.00073 -0.00352 1.87831 A24 1.89063 -0.00000 -0.00318 0.00082 -0.00237 1.88825 A25 1.94502 -0.00016 -0.00114 -0.00057 -0.00170 1.94332 A26 1.94326 -0.00033 -0.00189 -0.00127 -0.00315 1.94011 A27 1.93451 0.00003 0.00138 0.00106 0.00244 1.93695 A28 1.88469 0.00011 -0.00084 -0.00016 -0.00098 1.88370 A29 1.87791 0.00016 0.00102 0.00079 0.00181 1.87972 A30 1.87550 0.00022 0.00155 0.00022 0.00177 1.87727 A31 1.93342 -0.00005 -0.00077 0.00029 -0.00046 1.93295 A32 1.93482 -0.00013 0.00087 0.00007 0.00095 1.93577 A33 1.96648 -0.00030 -0.00199 -0.00169 -0.00367 1.96281 A34 1.87378 0.00021 0.00172 0.00066 0.00238 1.87617 A35 1.87368 0.00006 -0.00099 0.00063 -0.00033 1.87335 A36 1.87780 0.00025 0.00127 0.00015 0.00141 1.87921 A37 1.82604 0.00300 0.01623 0.00498 0.02120 1.84724 D1 -1.00043 -0.00068 -0.00404 0.00411 -0.00008 -1.00051 D2 3.11090 0.00071 -0.00778 0.00270 -0.00519 3.10570 D3 0.96673 0.00005 0.00007 0.00013 0.00042 0.96715 D4 -3.02095 -0.00070 -0.00080 0.00194 0.00102 -3.01993 D5 1.09037 0.00069 -0.00454 0.00053 -0.00409 1.08628 D6 -1.05380 0.00003 0.00331 -0.00204 0.00153 -1.05227 D7 1.19673 0.00011 0.00502 -0.01080 -0.00571 1.19102 D8 -1.89024 -0.00124 -0.01393 -0.00952 -0.02351 -1.91375 D9 -2.98674 0.00061 0.00932 -0.00755 0.00178 -2.98495 D10 0.20947 -0.00074 -0.00962 -0.00627 -0.01601 0.19346 D11 -0.87135 0.00025 0.00890 -0.01158 -0.00257 -0.87391 D12 2.32487 -0.00110 -0.01005 -0.01030 -0.02036 2.30450 D13 -2.92629 -0.00065 -0.06793 -0.00346 -0.07137 -2.99766 D14 1.17728 0.00048 -0.05953 -0.00321 -0.06272 1.11456 D15 -0.81263 -0.00012 -0.06105 -0.00614 -0.06719 -0.87982 D16 1.30957 -0.00161 -0.07606 -0.00605 -0.08210 1.22748 D17 -0.87005 -0.00048 -0.06765 -0.00580 -0.07344 -0.94349 D18 -2.85996 -0.00109 -0.06918 -0.00873 -0.07792 -2.93787 D19 -0.75392 -0.00086 -0.07891 0.00046 -0.07847 -0.83239 D20 -2.93354 0.00027 -0.07051 0.00071 -0.06981 -3.00336 D21 1.35973 -0.00033 -0.07204 -0.00222 -0.07429 1.28545 D22 3.08163 0.00077 0.01798 -0.00349 0.01429 3.09593 D23 -0.00595 -0.00049 -0.00090 -0.00237 -0.00308 -0.00903 D24 -2.98315 0.00051 0.00778 -0.01737 -0.00961 -2.99276 D25 1.15124 0.00022 0.00174 -0.01683 -0.01507 1.13617 D26 -0.93686 0.00036 0.00406 -0.01535 -0.01129 -0.94815 D27 -0.82444 0.00002 0.00136 -0.01605 -0.01471 -0.83914 D28 -2.97324 -0.00027 -0.00467 -0.01550 -0.02016 -2.99340 D29 1.22185 -0.00013 -0.00235 -0.01402 -0.01639 1.20547 D30 1.19619 0.00004 0.00071 -0.01552 -0.01483 1.18137 D31 -0.95261 -0.00025 -0.00533 -0.01498 -0.02028 -0.97289 D32 -3.04070 -0.00011 -0.00301 -0.01350 -0.01650 -3.05721 D33 1.02521 0.00009 -0.00685 0.00568 -0.00113 1.02408 D34 3.13070 -0.00011 -0.00993 0.00421 -0.00569 3.12501 D35 -1.06574 -0.00003 -0.00831 0.00435 -0.00392 -1.06966 D36 -3.08474 0.00014 -0.00034 0.00178 0.00143 -3.08331 D37 -0.97925 -0.00005 -0.00342 0.00031 -0.00313 -0.98238 D38 1.10749 0.00002 -0.00180 0.00045 -0.00136 1.10613 D39 -1.02394 0.00007 -0.00573 0.00384 -0.00190 -1.02585 D40 1.08155 -0.00013 -0.00881 0.00237 -0.00647 1.07508 D41 -3.11489 -0.00006 -0.00719 0.00251 -0.00470 -3.11959 D42 3.11855 0.00032 -0.00267 0.03086 0.02818 -3.13646 D43 1.04018 0.00019 -0.00490 0.02979 0.02488 1.06507 D44 -1.06536 0.00016 -0.00577 0.03072 0.02493 -1.04043 D45 0.97639 -0.00007 -0.00918 0.03117 0.02200 0.99839 D46 -1.10198 -0.00021 -0.01140 0.03010 0.01871 -1.08327 D47 3.07566 -0.00023 -0.01227 0.03103 0.01875 3.09441 D48 -1.07899 0.00018 -0.00313 0.02915 0.02603 -1.05296 D49 3.12582 0.00004 -0.00535 0.02808 0.02274 -3.13462 D50 1.02028 0.00002 -0.00622 0.02901 0.02278 1.04306 Item Value Threshold Converged? Maximum Force 0.005733 0.002500 NO RMS Force 0.000994 0.001667 YES Maximum Displacement 0.273838 0.010000 NO RMS Displacement 0.063390 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477075 0.000000 3 C 2.379338 1.531541 0.000000 4 O 2.923623 2.414029 1.213034 0.000000 5 C 2.461459 1.533829 2.596612 3.726058 0.000000 6 C 3.875751 2.613360 3.293577 4.366268 1.542313 7 C 4.975301 3.928628 4.589760 5.737457 2.518897 8 C 4.444708 3.188544 4.052983 4.888896 2.560859 9 O 3.289899 2.430929 1.349931 2.245832 2.783217 10 H 1.019560 2.044711 2.522406 2.610454 3.344127 11 H 1.019253 2.047182 3.280645 3.833182 2.666207 12 H 2.154601 1.102914 2.099306 2.617786 2.172073 13 H 2.714209 2.144214 2.785107 3.974026 1.095171 14 H 2.595702 2.137701 3.497909 4.532073 1.101087 15 H 4.195707 2.807085 2.938508 3.940323 2.153705 16 H 5.088771 4.170945 4.619187 5.808415 2.765648 17 H 5.940946 4.773603 5.304568 6.387878 3.484756 18 H 5.101320 4.266954 5.204642 6.355739 2.782159 19 H 5.499652 4.178562 4.835836 5.624979 3.512021 20 H 4.577288 3.578261 4.728133 5.578521 2.831376 21 H 4.167567 2.900173 3.673850 4.286965 2.842804 22 H 3.988920 3.247506 1.871218 2.266810 3.756571 6 7 8 9 10 6 C 0.000000 7 C 1.536267 0.000000 8 C 1.536960 2.523833 0.000000 9 O 3.218677 4.200645 4.348480 0.000000 10 H 4.633977 5.857328 5.052650 3.644937 0.000000 11 H 4.070005 5.062652 4.433181 4.172161 1.635202 12 H 2.788681 4.251609 2.797332 3.167899 2.407613 13 H 2.176455 2.665990 3.499649 2.555581 3.642541 14 H 2.157510 2.798646 2.751206 3.837047 3.535356 15 H 1.098464 2.142042 2.150087 2.621491 4.824826 16 H 2.188001 1.096106 3.487244 3.961957 5.997656 17 H 2.185909 1.096390 2.752691 4.856197 6.770306 18 H 2.185020 1.098224 2.807449 4.977388 6.039028 19 H 2.181356 2.753729 1.096376 4.972404 6.081394 20 H 2.184847 2.795946 1.098312 5.117078 5.241953 21 H 2.202371 3.495695 1.095951 4.249416 4.576628 22 H 4.096883 5.053258 5.154347 0.978732 4.154641 11 12 13 14 15 11 H 0.000000 12 H 2.439938 0.000000 13 H 3.062154 3.058922 0.000000 14 H 2.362683 2.562497 1.757256 0.000000 15 H 4.617728 3.004728 2.546715 3.053817 0.000000 16 H 5.293202 4.729180 2.457556 3.183041 2.484501 17 H 6.044850 4.948031 3.697041 3.794633 2.500252 18 H 4.974971 4.557136 2.982240 2.614175 3.067669 19 H 5.526920 3.764884 4.333507 3.761720 2.495212 20 H 4.318650 3.185544 3.784964 2.571545 3.073161 21 H 4.214444 2.184054 3.871440 3.114597 2.516682 22 H 4.939597 3.879871 3.504543 4.806216 3.357160 16 17 18 19 20 16 H 0.000000 17 H 1.772960 0.000000 18 H 1.771869 1.770509 0.000000 19 H 3.755189 2.527218 3.140034 0.000000 20 H 3.815313 3.116281 2.632318 1.769855 0.000000 21 H 4.354180 3.763972 3.826706 1.766122 1.771485 22 H 4.760390 5.613552 5.890806 5.690901 5.990239 21 22 21 H 0.000000 22 H 4.966088 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.583439 1.659877 -0.745464 2 6 0 0.756804 0.726678 0.046725 3 6 0 1.627207 -0.524530 0.196714 4 8 0 2.642736 -0.541984 0.859924 5 6 0 -0.595710 0.519579 -0.646418 6 6 0 -1.656265 -0.271780 0.145861 7 6 0 -2.862167 -0.573973 -0.756690 8 6 0 -2.109377 0.461434 1.418390 9 8 0 1.203552 -1.598947 -0.502185 10 1 0 2.463305 1.812315 -0.253427 11 1 0 1.111772 2.562483 -0.786806 12 1 0 0.598139 1.077874 1.080121 13 1 0 -0.413102 0.038932 -1.613389 14 1 0 -1.005334 1.516907 -0.869884 15 1 0 -1.214110 -1.232508 0.442720 16 1 0 -2.564374 -1.148854 -1.641155 17 1 0 -3.623714 -1.151480 -0.219474 18 1 0 -3.334782 0.354066 -1.105223 19 1 0 -2.857937 -0.128136 1.960705 20 1 0 -2.566672 1.429023 1.171523 21 1 0 -1.280423 0.651922 2.109519 22 1 0 1.869900 -2.298678 -0.346384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4117815 0.9402250 0.8597396 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.9928402748 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673351794 A.U. after 13 cycles Convg = 0.4322D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001955016 RMS 0.000336452 Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 2.41D-01 DXMaxT set to 7.24D-01 Eigenvalues --- 0.00222 0.00230 0.00267 0.00373 0.00756 Eigenvalues --- 0.01297 0.02349 0.03291 0.03470 0.03928 Eigenvalues --- 0.04547 0.04570 0.04662 0.04696 0.04879 Eigenvalues --- 0.05238 0.05273 0.05372 0.05429 0.05472 Eigenvalues --- 0.07248 0.08946 0.12706 0.15570 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16012 Eigenvalues --- 0.16024 0.16273 0.16910 0.17505 0.18276 Eigenvalues --- 0.18488 0.23428 0.24570 0.26452 0.27045 Eigenvalues --- 0.27370 0.27514 0.29745 0.33880 0.34299 Eigenvalues --- 0.34355 0.34531 0.34552 0.34603 0.34627 Eigenvalues --- 0.34632 0.34687 0.34760 0.34920 0.35843 Eigenvalues --- 0.43862 0.43928 0.58100 0.74656 1.02764 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.372 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.80118 0.02226 0.14348 0.03308 Cosine: 0.947 > 0.500 Length: 0.792 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02491469 RMS(Int)= 0.00015689 Iteration 2 RMS(Cart)= 0.00030358 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79127 -0.00056 0.00170 -0.00331 -0.00161 2.78966 R2 1.92669 -0.00007 0.00002 -0.00015 -0.00013 1.92656 R3 1.92611 -0.00005 -0.00007 -0.00000 -0.00008 1.92603 R4 2.89419 -0.00104 -0.00163 -0.00063 -0.00226 2.89194 R5 2.89852 -0.00043 -0.00055 -0.00000 -0.00056 2.89796 R6 2.08421 -0.00013 -0.00024 -0.00003 -0.00027 2.08394 R7 2.29230 -0.00043 0.00105 -0.00106 -0.00001 2.29229 R8 2.55100 0.00102 -0.00396 0.00501 0.00105 2.55205 R9 2.91455 0.00038 -0.00082 0.00239 0.00156 2.91611 R10 2.06957 -0.00004 0.00031 -0.00035 -0.00004 2.06953 R11 2.08075 -0.00001 0.00006 -0.00018 -0.00012 2.08064 R12 2.90312 -0.00011 -0.00031 0.00019 -0.00013 2.90300 R13 2.90443 0.00026 0.00004 0.00085 0.00089 2.90533 R14 2.07580 0.00012 0.00036 -0.00061 -0.00025 2.07555 R15 2.07134 0.00003 0.00019 -0.00019 -0.00000 2.07134 R16 2.07188 0.00002 0.00008 -0.00010 -0.00002 2.07186 R17 2.07534 -0.00008 0.00003 -0.00023 -0.00020 2.07515 R18 2.07185 0.00001 0.00007 -0.00009 -0.00002 2.07183 R19 2.07551 0.00002 0.00010 -0.00009 0.00000 2.07551 R20 2.07105 -0.00024 -0.00004 -0.00045 -0.00049 2.07056 R21 1.84954 -0.00196 -0.00011 -0.00253 -0.00264 1.84689 A1 1.89505 0.00008 -0.00081 0.00128 0.00047 1.89552 A2 1.89891 0.00003 -0.00121 0.00171 0.00050 1.89941 A3 1.86139 0.00000 -0.00005 0.00046 0.00042 1.86182 A4 1.82411 0.00059 -0.00045 0.00318 0.00274 1.82685 A5 1.91392 0.00006 -0.00128 0.00104 -0.00020 1.91372 A6 1.96259 -0.00023 0.00147 -0.00350 -0.00201 1.96058 A7 2.02093 -0.00087 -0.00033 -0.00153 -0.00184 2.01909 A8 1.82362 0.00018 0.00005 0.00185 0.00188 1.82550 A9 1.91724 0.00026 0.00054 -0.00108 -0.00051 1.91673 A10 2.14252 0.00007 -0.00031 -0.00053 -0.00081 2.14171 A11 2.00552 -0.00075 -0.00057 -0.00054 -0.00108 2.00444 A12 2.13453 0.00069 0.00093 0.00101 0.00197 2.13650 A13 2.03029 0.00017 0.00091 0.00039 0.00129 2.03158 A14 1.88729 -0.00024 -0.00048 -0.00303 -0.00350 1.88378 A15 1.87283 0.00006 -0.00017 0.00207 0.00190 1.87472 A16 1.92094 -0.00014 -0.00140 -0.00026 -0.00166 1.91928 A17 1.88935 0.00012 0.00106 0.00072 0.00178 1.89112 A18 1.85496 0.00004 0.00005 0.00018 0.00024 1.85520 A19 1.91655 -0.00008 -0.00103 0.00108 0.00005 1.91660 A20 1.96412 0.00061 0.00121 0.00191 0.00313 1.96725 A21 1.88683 -0.00020 0.00014 -0.00032 -0.00019 1.88664 A22 1.92713 -0.00047 -0.00066 -0.00129 -0.00195 1.92519 A23 1.87831 0.00006 0.00004 -0.00255 -0.00251 1.87580 A24 1.88825 0.00006 0.00027 0.00098 0.00125 1.88951 A25 1.94332 -0.00009 -0.00016 -0.00052 -0.00068 1.94264 A26 1.94011 -0.00002 -0.00034 -0.00003 -0.00037 1.93974 A27 1.93695 -0.00001 0.00039 -0.00000 0.00039 1.93734 A28 1.88370 0.00004 0.00016 -0.00031 -0.00015 1.88356 A29 1.87972 0.00007 -0.00013 0.00075 0.00062 1.88034 A30 1.87727 0.00002 0.00009 0.00016 0.00025 1.87751 A31 1.93295 0.00008 -0.00051 0.00096 0.00045 1.93340 A32 1.93577 -0.00020 0.00043 -0.00134 -0.00091 1.93486 A33 1.96281 0.00021 0.00015 0.00052 0.00067 1.96348 A34 1.87617 0.00002 -0.00011 0.00018 0.00007 1.87624 A35 1.87335 -0.00014 -0.00005 -0.00060 -0.00064 1.87271 A36 1.87921 0.00002 0.00008 0.00027 0.00036 1.87957 A37 1.84724 -0.00020 -0.00268 0.00457 0.00189 1.84913 D1 -1.00051 -0.00033 -0.00063 -0.00114 -0.00178 -1.00228 D2 3.10570 0.00032 0.00071 -0.00184 -0.00114 3.10457 D3 0.96715 0.00010 -0.00020 0.00122 0.00104 0.96819 D4 -3.01993 -0.00039 0.00049 -0.00329 -0.00280 -3.02273 D5 1.08628 0.00026 0.00184 -0.00399 -0.00216 1.08412 D6 -1.05227 0.00004 0.00093 -0.00094 0.00001 -1.05226 D7 1.19102 -0.00001 0.00558 -0.01506 -0.00947 1.18155 D8 -1.91375 -0.00033 0.00067 -0.01288 -0.01220 -1.92595 D9 -2.98495 -0.00002 0.00353 -0.01238 -0.00885 -2.99380 D10 0.19346 -0.00035 -0.00137 -0.01020 -0.01157 0.18189 D11 -0.87391 -0.00008 0.00409 -0.01331 -0.00923 -0.88314 D12 2.30450 -0.00041 -0.00081 -0.01114 -0.01196 2.29255 D13 -2.99766 -0.00021 -0.01850 0.00477 -0.01373 -3.01139 D14 1.11456 0.00006 -0.01690 0.00732 -0.00958 1.10498 D15 -0.87982 0.00010 -0.01664 0.00755 -0.00909 -0.88891 D16 1.22748 -0.00044 -0.01681 0.00090 -0.01591 1.21157 D17 -0.94349 -0.00017 -0.01522 0.00345 -0.01176 -0.95525 D18 -2.93787 -0.00013 -0.01496 0.00369 -0.01126 -2.94913 D19 -0.83239 -0.00028 -0.01706 0.00032 -0.01674 -0.84913 D20 -3.00336 -0.00001 -0.01546 0.00288 -0.01259 -3.01595 D21 1.28545 0.00003 -0.01520 0.00311 -0.01209 1.27335 D22 3.09593 0.00018 0.00485 -0.00285 0.00200 3.09793 D23 -0.00903 -0.00013 0.00000 -0.00065 -0.00066 -0.00968 D24 -2.99276 0.00026 0.00396 0.03356 0.03752 -2.95525 D25 1.13617 0.00050 0.00470 0.03308 0.03778 1.17395 D26 -0.94815 0.00018 0.00352 0.03091 0.03443 -0.91372 D27 -0.83914 -0.00005 0.00284 0.02955 0.03238 -0.80676 D28 -2.99340 0.00018 0.00358 0.02907 0.03265 -2.96075 D29 1.20547 -0.00014 0.00240 0.02690 0.02930 1.23477 D30 1.18137 -0.00002 0.00273 0.03003 0.03277 1.21414 D31 -0.97289 0.00022 0.00348 0.02956 0.03303 -0.93985 D32 -3.05721 -0.00010 0.00230 0.02739 0.02968 -3.02752 D33 1.02408 -0.00022 -0.00283 -0.00414 -0.00696 1.01713 D34 3.12501 -0.00024 -0.00296 -0.00490 -0.00786 3.11715 D35 -1.06966 -0.00023 -0.00281 -0.00473 -0.00754 -1.07720 D36 -3.08331 0.00018 -0.00244 -0.00184 -0.00429 -3.08760 D37 -0.98238 0.00015 -0.00257 -0.00261 -0.00519 -0.98757 D38 1.10613 0.00016 -0.00243 -0.00244 -0.00487 1.10126 D39 -1.02585 0.00003 -0.00245 -0.00288 -0.00533 -1.03118 D40 1.07508 0.00000 -0.00259 -0.00365 -0.00624 1.06885 D41 -3.11959 0.00001 -0.00244 -0.00348 -0.00592 -3.12551 D42 -3.13646 -0.00012 -0.01039 0.00033 -0.01006 3.13667 D43 1.06507 -0.00007 -0.01019 0.00035 -0.00984 1.05523 D44 -1.04043 -0.00011 -0.01070 0.00059 -0.01011 -1.05054 D45 0.99839 -0.00011 -0.00944 -0.00148 -0.01092 0.98746 D46 -1.08327 -0.00006 -0.00925 -0.00146 -0.01071 -1.09398 D47 3.09441 -0.00009 -0.00976 -0.00122 -0.01098 3.08343 D48 -1.05296 0.00005 -0.00928 0.00175 -0.00754 -1.06050 D49 -3.13462 0.00010 -0.00909 0.00177 -0.00732 3.14124 D50 1.04306 0.00006 -0.00960 0.00201 -0.00759 1.03547 Item Value Threshold Converged? Maximum Force 0.001955 0.002500 YES RMS Force 0.000336 0.001667 YES Maximum Displacement 0.083351 0.010000 NO RMS Displacement 0.024914 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476225 0.000000 3 C 2.380236 1.530347 0.000000 4 O 2.920139 2.412420 1.213029 0.000000 5 C 2.460357 1.533534 2.593851 3.723925 0.000000 6 C 3.876988 2.614860 3.283868 4.361640 1.543141 7 C 4.974326 3.926349 4.563543 5.715957 2.519568 8 C 4.468925 3.215157 4.075274 4.923530 2.564614 9 O 3.296604 2.429521 1.350487 2.247537 2.776984 10 H 1.019491 2.044243 2.525295 2.608348 3.343271 11 H 1.019213 2.046754 3.281254 3.831160 2.664457 12 H 2.152337 1.102772 2.099641 2.620657 2.171334 13 H 2.705620 2.141328 2.783793 3.970591 1.095150 14 H 2.600433 2.138830 3.497467 4.531552 1.101026 15 H 4.184490 2.794674 2.914492 3.918389 2.154194 16 H 5.071504 4.153870 4.574092 5.764010 2.762384 17 H 5.940251 4.771313 5.275148 6.363708 3.485254 18 H 5.114965 4.277247 5.191509 6.349159 2.786505 19 H 5.521964 4.202766 4.855506 5.659394 3.515219 20 H 4.605767 3.607327 4.751061 5.616316 2.830470 21 H 4.203694 2.939285 3.718316 4.345940 2.852040 22 H 3.995328 3.245898 1.871970 2.270796 3.749386 6 7 8 9 10 6 C 0.000000 7 C 1.536200 0.000000 8 C 1.537434 2.522460 0.000000 9 O 3.191133 4.146099 4.345410 0.000000 10 H 4.635734 5.855911 5.083882 3.654195 0.000000 11 H 4.074874 5.073715 4.456138 4.176386 1.635372 12 H 2.796242 4.262113 2.837009 3.164270 2.405741 13 H 2.175957 2.651933 3.499529 2.558396 3.635277 14 H 2.159519 2.817242 2.742737 3.834716 3.538872 15 H 1.098332 2.139999 2.151338 2.585767 4.810626 16 H 2.187451 1.096104 3.486173 3.890751 5.976910 17 H 2.185575 1.096380 2.752721 4.793481 6.769183 18 H 2.185162 1.098120 2.803582 4.934518 6.054512 19 H 2.182087 2.747415 1.096365 4.963110 6.111602 20 H 2.184607 2.798446 1.098315 5.112175 5.280216 21 H 2.203064 3.494510 1.095692 4.270322 4.621895 22 H 4.068230 4.992139 5.153039 0.977334 4.165089 11 12 13 14 15 11 H 0.000000 12 H 2.437790 0.000000 13 H 3.051228 3.057008 0.000000 14 H 2.366228 2.558345 1.757344 0.000000 15 H 4.610066 2.992992 2.557446 3.054041 0.000000 16 H 5.290381 4.724365 2.440164 3.202767 2.483534 17 H 6.057651 4.960394 3.684790 3.811272 2.495261 18 H 5.002004 4.581794 2.964334 2.640152 3.066263 19 H 5.549276 3.803714 4.332291 3.754878 2.499856 20 H 4.348212 3.232480 3.773655 2.558393 3.073632 21 H 4.242601 2.234210 3.883230 3.104164 2.515835 22 H 4.943999 3.877507 3.504447 4.802910 3.319382 16 17 18 19 20 16 H 0.000000 17 H 1.772855 0.000000 18 H 1.772183 1.770576 0.000000 19 H 3.751495 2.521686 3.127171 0.000000 20 H 3.815758 3.124642 2.632200 1.769894 0.000000 21 H 4.353535 3.760643 3.825903 1.765490 1.771508 22 H 4.679515 5.541181 5.841775 5.682723 5.987681 21 22 21 H 0.000000 22 H 4.991606 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.600488 1.651834 -0.750102 2 6 0 0.767609 0.730631 0.047981 3 6 0 1.621834 -0.529805 0.201486 4 8 0 2.643781 -0.553574 0.854554 5 6 0 -0.588801 0.534576 -0.640090 6 6 0 -1.650468 -0.259339 0.149749 7 6 0 -2.837548 -0.594832 -0.765783 8 6 0 -2.137478 0.485331 1.403539 9 8 0 1.173255 -1.605812 -0.480276 10 1 0 2.483075 1.798535 -0.261346 11 1 0 1.137146 2.558501 -0.795545 12 1 0 0.615239 1.090315 1.079251 13 1 0 -0.409389 0.057296 -1.609301 14 1 0 -0.995024 1.534336 -0.858538 15 1 0 -1.199851 -1.209393 0.467042 16 1 0 -2.515816 -1.174162 -1.638886 17 1 0 -3.594938 -1.181189 -0.232308 18 1 0 -3.323187 0.319625 -1.131557 19 1 0 -2.892921 -0.103690 1.936810 20 1 0 -2.597173 1.445739 1.134110 21 1 0 -1.326123 0.691242 2.110536 22 1 0 1.828362 -2.314281 -0.325073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4083542 0.9435597 0.8593845 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.0979711346 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673397113 A.U. after 11 cycles Convg = 0.6685D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000728516 RMS 0.000176964 Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.43D-01 RLast= 1.16D-01 DXMaxT set to 7.24D-01 Eigenvalues --- 0.00213 0.00230 0.00297 0.00431 0.00758 Eigenvalues --- 0.01049 0.02249 0.03412 0.03541 0.03933 Eigenvalues --- 0.04536 0.04625 0.04665 0.04789 0.04970 Eigenvalues --- 0.05229 0.05271 0.05378 0.05427 0.05472 Eigenvalues --- 0.07220 0.08961 0.12664 0.15833 0.15873 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16022 0.16713 0.16951 0.17351 0.18331 Eigenvalues --- 0.19318 0.23531 0.24431 0.26924 0.27075 Eigenvalues --- 0.27354 0.27923 0.29628 0.33586 0.34277 Eigenvalues --- 0.34322 0.34528 0.34552 0.34603 0.34632 Eigenvalues --- 0.34639 0.34706 0.34747 0.35005 0.35534 Eigenvalues --- 0.43858 0.43927 0.56854 0.70468 1.02993 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.86810 0.31717 -0.11125 -0.01431 -0.08571 DIIS coeff's: 0.02076 0.00525 Cosine: 0.966 > 0.500 Length: 0.960 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00706756 RMS(Int)= 0.00002819 Iteration 2 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78966 -0.00019 -0.00094 -0.00087 -0.00181 2.78786 R2 1.92656 -0.00004 -0.00001 -0.00016 -0.00017 1.92639 R3 1.92603 -0.00007 0.00001 -0.00018 -0.00018 1.92586 R4 2.89194 -0.00031 0.00094 -0.00169 -0.00075 2.89119 R5 2.89796 -0.00020 0.00021 -0.00096 -0.00074 2.89721 R6 2.08394 0.00029 0.00014 0.00061 0.00075 2.08469 R7 2.29229 -0.00064 -0.00092 -0.00022 -0.00114 2.29115 R8 2.55205 0.00055 0.00216 0.00084 0.00300 2.55505 R9 2.91611 -0.00030 -0.00000 -0.00020 -0.00020 2.91592 R10 2.06953 0.00001 -0.00022 0.00013 -0.00009 2.06944 R11 2.08064 -0.00004 -0.00003 -0.00012 -0.00015 2.08049 R12 2.90300 0.00008 0.00008 0.00013 0.00020 2.90320 R13 2.90533 -0.00014 -0.00020 0.00001 -0.00019 2.90514 R14 2.07555 0.00002 0.00015 -0.00028 -0.00013 2.07542 R15 2.07134 0.00000 -0.00012 0.00006 -0.00006 2.07128 R16 2.07186 0.00002 -0.00006 0.00009 0.00003 2.07189 R17 2.07515 0.00002 -0.00001 -0.00001 -0.00002 2.07512 R18 2.07183 0.00001 -0.00005 0.00005 -0.00001 2.07182 R19 2.07551 -0.00002 -0.00007 0.00002 -0.00005 2.07546 R20 2.07056 0.00014 0.00003 0.00015 0.00018 2.07073 R21 1.84689 -0.00070 0.00001 -0.00164 -0.00163 1.84527 A1 1.89552 0.00007 0.00055 0.00059 0.00113 1.89665 A2 1.89941 -0.00002 0.00044 0.00027 0.00070 1.90012 A3 1.86182 0.00002 0.00019 0.00067 0.00085 1.86266 A4 1.82685 0.00001 -0.00010 0.00110 0.00101 1.82786 A5 1.91372 0.00003 0.00108 -0.00064 0.00043 1.91415 A6 1.96058 0.00010 0.00058 0.00044 0.00101 1.96160 A7 2.01909 -0.00009 -0.00110 -0.00046 -0.00155 2.01754 A8 1.82550 0.00002 -0.00111 0.00126 0.00015 1.82565 A9 1.91673 -0.00006 0.00057 -0.00149 -0.00094 1.91580 A10 2.14171 0.00026 0.00108 0.00004 0.00111 2.14282 A11 2.00444 -0.00015 -0.00013 -0.00092 -0.00106 2.00338 A12 2.13650 -0.00011 -0.00085 0.00099 0.00012 2.13663 A13 2.03158 -0.00073 -0.00163 -0.00150 -0.00313 2.02845 A14 1.88378 0.00028 0.00068 -0.00010 0.00057 1.88435 A15 1.87472 0.00014 0.00075 -0.00047 0.00029 1.87501 A16 1.91928 0.00024 -0.00001 0.00142 0.00140 1.92068 A17 1.89112 0.00022 0.00034 0.00023 0.00058 1.89170 A18 1.85520 -0.00011 0.00001 0.00056 0.00056 1.85576 A19 1.91660 0.00023 0.00036 0.00117 0.00153 1.91813 A20 1.96725 -0.00042 -0.00099 -0.00115 -0.00214 1.96511 A21 1.88664 0.00005 -0.00025 0.00013 -0.00012 1.88652 A22 1.92519 0.00015 0.00052 -0.00038 0.00015 1.92534 A23 1.87580 -0.00007 0.00045 -0.00013 0.00033 1.87612 A24 1.88951 0.00006 -0.00006 0.00040 0.00034 1.88985 A25 1.94264 -0.00005 0.00019 -0.00069 -0.00051 1.94213 A26 1.93974 0.00000 0.00019 -0.00026 -0.00007 1.93966 A27 1.93734 0.00002 -0.00031 0.00050 0.00019 1.93753 A28 1.88356 0.00003 0.00002 0.00012 0.00013 1.88369 A29 1.88034 0.00001 0.00000 0.00035 0.00036 1.88070 A30 1.87751 -0.00002 -0.00009 0.00001 -0.00008 1.87743 A31 1.93340 0.00002 0.00017 0.00047 0.00064 1.93403 A32 1.93486 -0.00003 -0.00018 -0.00061 -0.00078 1.93407 A33 1.96348 -0.00005 -0.00005 -0.00009 -0.00015 1.96333 A34 1.87624 0.00002 -0.00000 0.00027 0.00027 1.87650 A35 1.87271 0.00004 0.00015 0.00008 0.00023 1.87294 A36 1.87957 0.00001 -0.00007 -0.00010 -0.00017 1.87939 A37 1.84913 -0.00041 0.00025 -0.00165 -0.00139 1.84773 D1 -1.00228 -0.00001 0.00117 0.00079 0.00196 -1.00033 D2 3.10457 0.00008 0.00193 0.00103 0.00296 3.10753 D3 0.96819 0.00007 0.00006 0.00309 0.00316 0.97135 D4 -3.02273 -0.00006 0.00044 -0.00046 -0.00004 -3.02277 D5 1.08412 0.00002 0.00119 -0.00023 0.00097 1.08508 D6 -1.05226 0.00001 -0.00067 0.00184 0.00117 -1.05109 D7 1.18155 -0.00002 -0.00053 -0.01034 -0.01087 1.17067 D8 -1.92595 -0.00017 -0.00311 -0.01382 -0.01694 -1.94289 D9 -2.99380 -0.00003 0.00009 -0.01062 -0.01053 -3.00433 D10 0.18189 -0.00019 -0.00249 -0.01410 -0.01660 0.16529 D11 -0.88314 -0.00014 -0.00067 -0.01187 -0.01252 -0.89566 D12 2.29255 -0.00030 -0.00325 -0.01535 -0.01858 2.27396 D13 -3.01139 -0.00000 -0.00751 0.00961 0.00209 -3.00930 D14 1.10498 -0.00002 -0.00685 0.00890 0.00204 1.10701 D15 -0.88891 -0.00010 -0.00756 0.00853 0.00096 -0.88795 D16 1.21157 0.00002 -0.00746 0.00896 0.00150 1.21307 D17 -0.95525 0.00001 -0.00680 0.00825 0.00145 -0.95380 D18 -2.94913 -0.00007 -0.00751 0.00788 0.00037 -2.94876 D19 -0.84913 0.00010 -0.00571 0.00873 0.00303 -0.84611 D20 -3.01595 0.00008 -0.00505 0.00802 0.00297 -3.01298 D21 1.27335 0.00000 -0.00576 0.00765 0.00189 1.27525 D22 3.09793 0.00010 -0.00036 0.00299 0.00262 3.10055 D23 -0.00968 -0.00006 -0.00300 -0.00046 -0.00344 -0.01312 D24 -2.95525 -0.00009 -0.00287 0.00240 -0.00048 -2.95572 D25 1.17395 -0.00016 -0.00313 0.00285 -0.00028 1.17367 D26 -0.91372 -0.00001 -0.00228 0.00296 0.00069 -0.91303 D27 -0.80676 -0.00007 -0.00321 0.00230 -0.00092 -0.80767 D28 -2.96075 -0.00014 -0.00347 0.00275 -0.00072 -2.96147 D29 1.23477 0.00001 -0.00262 0.00287 0.00025 1.23501 D30 1.21414 0.00005 -0.00302 0.00387 0.00085 1.21498 D31 -0.93985 -0.00002 -0.00328 0.00432 0.00104 -0.93881 D32 -3.02752 0.00013 -0.00243 0.00443 0.00201 -3.02552 D33 1.01713 0.00014 0.00223 -0.00095 0.00128 1.01841 D34 3.11715 0.00015 0.00249 -0.00143 0.00106 3.11821 D35 -1.07720 0.00014 0.00230 -0.00127 0.00104 -1.07617 D36 -3.08760 -0.00013 0.00160 -0.00186 -0.00027 -3.08787 D37 -0.98757 -0.00012 0.00186 -0.00235 -0.00049 -0.98806 D38 1.10126 -0.00012 0.00167 -0.00218 -0.00051 1.10075 D39 -1.03118 -0.00001 0.00208 -0.00166 0.00041 -1.03076 D40 1.06885 -0.00000 0.00235 -0.00215 0.00020 1.06904 D41 -3.12551 -0.00001 0.00216 -0.00198 0.00017 -3.12534 D42 3.13667 0.00011 0.00702 0.00228 0.00930 -3.13721 D43 1.05523 0.00009 0.00703 0.00203 0.00906 1.06429 D44 -1.05054 0.00014 0.00728 0.00265 0.00994 -1.04061 D45 0.98746 -0.00001 0.00686 0.00187 0.00874 0.99620 D46 -1.09398 -0.00002 0.00687 0.00162 0.00850 -1.08549 D47 3.08343 0.00002 0.00712 0.00225 0.00937 3.09280 D48 -1.06050 -0.00004 0.00606 0.00200 0.00806 -1.05244 D49 3.14124 -0.00006 0.00607 0.00175 0.00782 -3.13413 D50 1.03547 -0.00002 0.00632 0.00238 0.00869 1.04417 Item Value Threshold Converged? Maximum Force 0.000729 0.002500 YES RMS Force 0.000177 0.001667 YES Maximum Displacement 0.028362 0.010000 NO RMS Displacement 0.007063 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475270 0.000000 3 C 2.380098 1.529953 0.000000 4 O 2.915882 2.412271 1.212427 0.000000 5 C 2.459629 1.533139 2.591917 3.722676 0.000000 6 C 3.874371 2.611898 3.279217 4.359979 1.543037 7 C 4.975475 3.925529 4.559921 5.713996 2.520925 8 C 4.461437 3.209074 4.069448 4.922533 2.562617 9 O 3.305462 2.429661 1.352074 2.248507 2.771842 10 H 1.019400 2.044121 2.525337 2.603719 3.342971 11 H 1.019120 2.046332 3.281169 3.828152 2.664804 12 H 2.152512 1.103170 2.099701 2.625217 2.170597 13 H 2.706580 2.141373 2.781414 3.966453 1.095101 14 H 2.599835 2.138645 3.496031 4.530705 1.100946 15 H 4.180744 2.790518 2.908073 3.915028 2.153959 16 H 5.075135 4.154357 4.571018 5.761033 2.764258 17 H 5.939968 4.769183 5.270365 6.361152 3.486224 18 H 5.117193 4.277379 5.188918 6.348204 2.787882 19 H 5.512978 4.193941 4.844633 5.652279 3.514045 20 H 4.605348 3.608109 4.750989 5.621560 2.831404 21 H 4.186765 2.926946 3.711104 4.344918 2.845127 22 H 4.001885 3.244734 1.871778 2.270654 3.743613 6 7 8 9 10 6 C 0.000000 7 C 1.536308 0.000000 8 C 1.537335 2.522598 0.000000 9 O 3.175599 4.132138 4.328729 0.000000 10 H 4.633040 5.856480 5.076814 3.663308 0.000000 11 H 4.073275 5.076318 4.448728 4.183393 1.635739 12 H 2.790419 4.257889 2.827003 3.159314 2.407915 13 H 2.176849 2.655383 3.498745 2.557169 3.635546 14 H 2.159798 2.819673 2.740250 3.831425 3.539283 15 H 1.098263 2.140287 2.151457 2.565495 4.806010 16 H 2.187161 1.096074 3.486010 3.879174 5.979452 17 H 2.185630 1.096395 2.753084 4.776428 6.768041 18 H 2.185384 1.098108 2.803689 4.923301 6.056658 19 H 2.182456 2.752046 1.096361 4.940277 6.101212 20 H 2.183935 2.793926 1.098288 5.100691 5.281589 21 H 2.202943 3.494866 1.095785 4.255142 4.605799 22 H 4.053551 4.977695 5.137255 0.976473 4.172408 11 12 13 14 15 11 H 0.000000 12 H 2.438108 0.000000 13 H 3.053549 3.056724 0.000000 14 H 2.366843 2.558441 1.757611 0.000000 15 H 4.607289 2.985252 2.558415 3.053989 0.000000 16 H 5.295728 4.721609 2.444654 3.206024 2.483287 17 H 6.058633 4.953842 3.688258 3.813128 2.495631 18 H 5.005962 4.579299 2.967298 2.643089 3.066543 19 H 5.541472 3.788695 4.333376 3.755152 2.497571 20 H 4.348059 3.232205 3.774144 2.559136 3.073262 21 H 4.223657 2.216716 3.877945 3.093916 2.519083 22 H 4.949152 3.872561 3.501027 4.798669 3.300599 16 17 18 19 20 16 H 0.000000 17 H 1.772930 0.000000 18 H 1.772380 1.770527 0.000000 19 H 3.754973 2.527007 3.133638 0.000000 20 H 3.811902 3.118608 2.627202 1.770042 0.000000 21 H 4.353539 3.763411 3.824118 1.765709 1.771450 22 H 4.666566 5.523513 5.829795 5.659660 5.976718 21 22 21 H 0.000000 22 H 4.978483 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.602397 1.652959 -0.746118 2 6 0 0.768469 0.730527 0.047674 3 6 0 1.620032 -0.531540 0.198613 4 8 0 2.646541 -0.557464 0.843273 5 6 0 -0.586793 0.536510 -0.642355 6 6 0 -1.647318 -0.257261 0.148958 7 6 0 -2.836875 -0.593801 -0.763149 8 6 0 -2.130629 0.490034 1.402496 9 8 0 1.157504 -1.610900 -0.471577 10 1 0 2.485694 1.796455 -0.257885 11 1 0 1.140506 2.560365 -0.789440 12 1 0 0.613808 1.086807 1.080209 13 1 0 -0.407101 0.059782 -1.611729 14 1 0 -0.992349 1.536680 -0.859764 15 1 0 -1.195854 -1.206727 0.466567 16 1 0 -2.517027 -1.174709 -1.635858 17 1 0 -3.593067 -1.179124 -0.226817 18 1 0 -3.323300 0.320124 -1.129172 19 1 0 -2.878676 -0.100845 1.944064 20 1 0 -2.597962 1.446123 1.130961 21 1 0 -1.315590 0.704966 2.102681 22 1 0 1.810461 -2.320514 -0.317974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4098052 0.9465045 0.8601899 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.3338129363 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673414120 A.U. after 10 cycles Convg = 0.5113D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000413946 RMS 0.000101874 Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.63D-02 DXMaxT set to 7.24D-01 Eigenvalues --- 0.00191 0.00232 0.00301 0.00416 0.00594 Eigenvalues --- 0.00782 0.02454 0.03413 0.03611 0.03981 Eigenvalues --- 0.04522 0.04634 0.04691 0.04806 0.04964 Eigenvalues --- 0.05184 0.05283 0.05385 0.05427 0.05471 Eigenvalues --- 0.07321 0.08945 0.12652 0.15781 0.15963 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16018 Eigenvalues --- 0.16028 0.16828 0.16971 0.17628 0.18343 Eigenvalues --- 0.20056 0.24298 0.25357 0.26998 0.27092 Eigenvalues --- 0.27566 0.28174 0.33065 0.34178 0.34294 Eigenvalues --- 0.34413 0.34528 0.34552 0.34603 0.34632 Eigenvalues --- 0.34633 0.34763 0.34989 0.35296 0.38010 Eigenvalues --- 0.43859 0.43913 0.59980 0.75403 1.02786 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.25261 -0.10091 -0.07166 -0.03484 -0.03003 DIIS coeff's: 0.00239 -0.02291 0.00535 Cosine: 0.908 > 0.500 Length: 1.071 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01113574 RMS(Int)= 0.00005814 Iteration 2 RMS(Cart)= 0.00008221 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78786 0.00018 -0.00128 -0.00002 -0.00130 2.78656 R2 1.92639 -0.00001 -0.00007 -0.00010 -0.00017 1.92622 R3 1.92586 -0.00004 -0.00004 -0.00019 -0.00023 1.92563 R4 2.89119 0.00006 -0.00001 -0.00065 -0.00066 2.89053 R5 2.89721 0.00029 -0.00016 0.00096 0.00080 2.89801 R6 2.08469 0.00009 0.00022 0.00048 0.00070 2.08539 R7 2.29115 0.00001 -0.00096 0.00019 -0.00076 2.29039 R8 2.55505 -0.00039 0.00200 0.00049 0.00250 2.55754 R9 2.91592 -0.00003 0.00037 -0.00027 0.00010 2.91602 R10 2.06944 0.00002 -0.00013 0.00003 -0.00010 2.06934 R11 2.08049 -0.00000 -0.00007 -0.00010 -0.00016 2.08032 R12 2.90320 -0.00003 0.00008 -0.00010 -0.00001 2.90319 R13 2.90514 0.00002 0.00005 0.00007 0.00012 2.90527 R14 2.07542 -0.00006 -0.00012 -0.00003 -0.00016 2.07526 R15 2.07128 0.00003 -0.00008 0.00007 -0.00001 2.07127 R16 2.07189 0.00002 -0.00002 0.00005 0.00003 2.07192 R17 2.07512 0.00002 -0.00005 0.00001 -0.00003 2.07509 R18 2.07182 0.00001 -0.00003 0.00000 -0.00002 2.07180 R19 2.07546 0.00000 -0.00004 -0.00002 -0.00006 2.07540 R20 2.07073 0.00004 -0.00003 0.00014 0.00011 2.07084 R21 1.84527 0.00011 -0.00104 -0.00043 -0.00146 1.84380 A1 1.89665 0.00001 0.00067 0.00050 0.00117 1.89782 A2 1.90012 -0.00000 0.00054 0.00026 0.00079 1.90091 A3 1.86266 0.00001 0.00040 0.00061 0.00100 1.86366 A4 1.82786 -0.00023 0.00044 -0.00001 0.00043 1.82828 A5 1.91415 -0.00003 0.00048 0.00038 0.00082 1.91497 A6 1.96160 0.00010 0.00033 0.00011 0.00042 1.96201 A7 2.01754 0.00035 -0.00085 0.00096 0.00011 2.01764 A8 1.82565 -0.00007 -0.00017 -0.00043 -0.00058 1.82507 A9 1.91580 -0.00012 -0.00014 -0.00098 -0.00115 1.91464 A10 2.14282 0.00009 0.00090 -0.00002 0.00087 2.14370 A11 2.00338 0.00032 -0.00028 0.00047 0.00018 2.00356 A12 2.13663 -0.00041 -0.00057 -0.00042 -0.00100 2.13563 A13 2.02845 0.00017 -0.00095 -0.00064 -0.00160 2.02685 A14 1.88435 -0.00001 -0.00014 0.00087 0.00073 1.88508 A15 1.87501 -0.00006 0.00036 0.00011 0.00046 1.87548 A16 1.92068 -0.00002 0.00045 0.00037 0.00082 1.92150 A17 1.89170 -0.00010 0.00019 -0.00034 -0.00015 1.89155 A18 1.85576 0.00001 0.00019 -0.00036 -0.00017 1.85559 A19 1.91813 -0.00001 0.00047 0.00045 0.00092 1.91905 A20 1.96511 -0.00004 -0.00055 -0.00072 -0.00128 1.96383 A21 1.88652 0.00004 -0.00009 0.00044 0.00036 1.88688 A22 1.92534 0.00002 -0.00022 0.00003 -0.00020 1.92513 A23 1.87612 0.00000 -0.00004 0.00000 -0.00004 1.87609 A24 1.88985 -0.00001 0.00048 -0.00018 0.00030 1.89015 A25 1.94213 0.00001 -0.00017 -0.00014 -0.00030 1.94183 A26 1.93966 -0.00000 0.00003 -0.00013 -0.00010 1.93956 A27 1.93753 -0.00000 0.00000 -0.00002 -0.00002 1.93751 A28 1.88369 0.00001 0.00003 0.00014 0.00017 1.88386 A29 1.88070 -0.00001 0.00019 0.00005 0.00024 1.88094 A30 1.87743 0.00000 -0.00007 0.00011 0.00004 1.87748 A31 1.93403 -0.00003 0.00036 -0.00007 0.00029 1.93433 A32 1.93407 0.00005 -0.00046 0.00003 -0.00043 1.93365 A33 1.96333 0.00003 0.00010 0.00017 0.00027 1.96360 A34 1.87650 -0.00001 0.00002 0.00014 0.00016 1.87666 A35 1.87294 -0.00001 0.00004 -0.00015 -0.00012 1.87282 A36 1.87939 -0.00004 -0.00005 -0.00013 -0.00018 1.87921 A37 1.84773 -0.00019 -0.00026 -0.00050 -0.00076 1.84697 D1 -1.00033 0.00018 0.00078 0.00589 0.00668 -0.99365 D2 3.10753 -0.00008 0.00129 0.00452 0.00582 3.11335 D3 0.97135 0.00002 0.00102 0.00543 0.00643 0.97778 D4 -3.02277 0.00016 -0.00033 0.00474 0.00442 -3.01835 D5 1.08508 -0.00010 0.00018 0.00338 0.00357 1.08865 D6 -1.05109 -0.00001 -0.00009 0.00428 0.00417 -1.04692 D7 1.17067 -0.00018 -0.00554 -0.01573 -0.02128 1.14939 D8 -1.94289 -0.00007 -0.00649 -0.01696 -0.02344 -1.96633 D9 -3.00433 -0.00017 -0.00519 -0.01469 -0.01988 -3.02421 D10 0.16529 -0.00006 -0.00613 -0.01592 -0.02205 0.14324 D11 -0.89566 -0.00016 -0.00601 -0.01566 -0.02168 -0.91734 D12 2.27396 -0.00005 -0.00696 -0.01689 -0.02385 2.25012 D13 -3.00930 0.00006 0.00210 0.00669 0.00879 -3.00051 D14 1.10701 -0.00003 0.00232 0.00596 0.00827 1.11529 D15 -0.88795 -0.00001 0.00198 0.00590 0.00788 -0.88007 D16 1.21307 0.00014 0.00177 0.00580 0.00757 1.22064 D17 -0.95380 0.00005 0.00199 0.00506 0.00705 -0.94675 D18 -2.94876 0.00008 0.00166 0.00500 0.00666 -2.94211 D19 -0.84611 0.00009 0.00266 0.00643 0.00909 -0.83702 D20 -3.01298 -0.00000 0.00288 0.00569 0.00857 -3.00440 D21 1.27525 0.00002 0.00254 0.00563 0.00818 1.28343 D22 3.10055 0.00001 -0.00050 0.00250 0.00201 3.10256 D23 -0.01312 0.00010 -0.00143 0.00127 -0.00018 -0.01330 D24 -2.95572 -0.00005 0.00446 0.00404 0.00850 -2.94722 D25 1.17367 -0.00005 0.00481 0.00418 0.00899 1.18266 D26 -0.91303 -0.00003 0.00462 0.00455 0.00917 -0.90387 D27 -0.80767 0.00004 0.00391 0.00503 0.00894 -0.79873 D28 -2.96147 0.00005 0.00427 0.00517 0.00944 -2.95203 D29 1.23501 0.00006 0.00407 0.00554 0.00961 1.24462 D30 1.21498 -0.00001 0.00450 0.00460 0.00910 1.22408 D31 -0.93881 -0.00001 0.00485 0.00474 0.00960 -0.92922 D32 -3.02552 0.00001 0.00466 0.00511 0.00977 -3.01575 D33 1.01841 0.00003 0.00025 0.00307 0.00332 1.02172 D34 3.11821 0.00004 0.00019 0.00307 0.00326 3.12147 D35 -1.07617 0.00004 0.00012 0.00311 0.00323 -1.07293 D36 -3.08787 -0.00002 -0.00031 0.00249 0.00219 -3.08568 D37 -0.98806 -0.00001 -0.00037 0.00249 0.00213 -0.98593 D38 1.10075 -0.00001 -0.00043 0.00253 0.00210 1.10285 D39 -1.03076 -0.00001 0.00012 0.00230 0.00241 -1.02835 D40 1.06904 0.00000 0.00006 0.00229 0.00235 1.07139 D41 -3.12534 -0.00000 -0.00001 0.00233 0.00233 -3.12301 D42 -3.13721 -0.00002 0.00373 -0.00108 0.00265 -3.13456 D43 1.06429 -0.00002 0.00376 -0.00122 0.00254 1.06683 D44 -1.04061 -0.00002 0.00409 -0.00120 0.00289 -1.03772 D45 0.99620 0.00001 0.00370 -0.00118 0.00252 0.99872 D46 -1.08549 0.00001 0.00373 -0.00132 0.00241 -1.08308 D47 3.09280 0.00000 0.00406 -0.00130 0.00276 3.09556 D48 -1.05244 -0.00001 0.00359 -0.00109 0.00250 -1.04994 D49 -3.13413 -0.00000 0.00363 -0.00123 0.00239 -3.13173 D50 1.04417 -0.00001 0.00396 -0.00121 0.00274 1.04691 Item Value Threshold Converged? Maximum Force 0.000414 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.048684 0.010000 NO RMS Displacement 0.011119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474583 0.000000 3 C 2.379669 1.529602 0.000000 4 O 2.906375 2.412176 1.212023 0.000000 5 C 2.460132 1.533562 2.592064 3.723742 0.000000 6 C 3.873232 2.611001 3.282004 4.368816 1.543091 7 C 4.977250 3.924963 4.557271 5.715871 2.521775 8 C 4.457171 3.211452 4.081020 4.945586 2.561624 9 O 3.317712 2.430578 1.353394 2.248720 2.770477 10 H 1.019311 2.044265 2.522770 2.590294 3.343899 11 H 1.018997 2.046188 3.280669 3.819646 2.667590 12 H 2.152484 1.103539 2.099209 2.632053 2.170397 13 H 2.711943 2.142247 2.779373 3.961646 1.095047 14 H 2.597734 2.139300 3.495699 4.530666 1.100860 15 H 4.178697 2.785680 2.908992 3.922052 2.154213 16 H 5.079887 4.152529 4.562375 5.753517 2.766557 17 H 5.940627 4.768087 5.269760 6.366991 3.486864 18 H 5.118580 4.278510 5.186660 6.350500 2.787376 19 H 5.508182 4.194239 4.854290 5.674793 3.513482 20 H 4.603611 3.614814 4.763673 5.645595 2.830887 21 H 4.178410 2.928596 3.728279 4.376334 2.842823 22 H 4.010702 3.244409 1.871845 2.269839 3.741752 6 7 8 9 10 6 C 0.000000 7 C 1.536301 0.000000 8 C 1.537400 2.522466 0.000000 9 O 3.168849 4.118381 4.328081 0.000000 10 H 4.632261 5.857603 5.076488 3.672367 0.000000 11 H 4.071763 5.081844 4.438908 4.194439 1.636176 12 H 2.784596 4.254879 2.826741 3.152569 2.410951 13 H 2.177454 2.653669 3.497685 2.558576 3.638776 14 H 2.159670 2.825070 2.734566 3.831038 3.539722 15 H 1.098180 2.140194 2.151675 2.557457 4.801880 16 H 2.186932 1.096069 3.485743 3.860527 5.981047 17 H 2.185562 1.096410 2.751854 4.763321 6.768048 18 H 2.185350 1.098090 2.804468 4.910197 6.059317 19 H 2.182716 2.753262 1.096348 4.936470 6.099046 20 H 2.183660 2.792249 1.098257 5.100591 5.286180 21 H 2.203233 3.494993 1.095842 4.261112 4.602451 22 H 4.049609 4.964759 5.141385 0.975698 4.178183 11 12 13 14 15 11 H 0.000000 12 H 2.437168 0.000000 13 H 3.063239 3.056714 0.000000 14 H 2.367946 2.561767 1.757387 0.000000 15 H 4.603935 2.969957 2.563155 3.053570 0.000000 16 H 5.307251 4.716604 2.445483 3.215536 2.482055 17 H 6.061117 4.948167 3.688193 3.816426 2.496361 18 H 5.012565 4.582448 2.960314 2.648354 3.066406 19 H 5.531456 3.783680 4.333412 3.751489 2.497164 20 H 4.341591 3.243008 3.770414 2.553974 3.073151 21 H 4.205234 2.213805 3.877556 3.083475 2.520613 22 H 4.957014 3.866386 3.499759 4.797203 3.296821 16 17 18 19 20 16 H 0.000000 17 H 1.773045 0.000000 18 H 1.772517 1.770552 0.000000 19 H 3.755266 2.527142 3.136845 0.000000 20 H 3.810890 3.114846 2.626388 1.770109 0.000000 21 H 4.353562 3.763263 3.824209 1.765669 1.771353 22 H 4.646357 5.512281 5.816745 5.661340 5.980410 21 22 21 H 0.000000 22 H 4.990776 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.602074 1.649581 -0.752583 2 6 0 0.768983 0.729080 0.043050 3 6 0 1.622364 -0.530432 0.201334 4 8 0 2.658432 -0.547329 0.830044 5 6 0 -0.585644 0.529268 -0.647510 6 6 0 -1.647578 -0.253510 0.152917 7 6 0 -2.832131 -0.611130 -0.757666 8 6 0 -2.138835 0.516659 1.389487 9 8 0 1.147744 -1.622208 -0.442433 10 1 0 2.486906 1.792793 -0.267239 11 1 0 1.140961 2.557164 -0.797562 12 1 0 0.611355 1.088987 1.074272 13 1 0 -0.405652 0.041321 -1.611169 14 1 0 -0.989801 1.527242 -0.876852 15 1 0 -1.194815 -1.195271 0.490694 16 1 0 -2.506828 -1.209848 -1.616201 17 1 0 -3.590015 -1.186221 -0.212691 18 1 0 -3.318120 0.294083 -1.145229 19 1 0 -2.885815 -0.066599 1.940676 20 1 0 -2.609746 1.464629 1.096632 21 1 0 -1.327355 0.750163 2.087946 22 1 0 1.802048 -2.328837 -0.285754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4144604 0.9472407 0.8578008 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.3261196956 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673426886 A.U. after 11 cycles Convg = 0.5769D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001195988 RMS 0.000183529 Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 6.78D-02 DXMaxT set to 7.24D-01 Eigenvalues --- 0.00077 0.00232 0.00251 0.00368 0.00493 Eigenvalues --- 0.00802 0.02418 0.03430 0.03581 0.03967 Eigenvalues --- 0.04579 0.04641 0.04690 0.04819 0.04964 Eigenvalues --- 0.05286 0.05307 0.05387 0.05428 0.05476 Eigenvalues --- 0.07343 0.09003 0.12717 0.15811 0.15996 Eigenvalues --- 0.16000 0.16003 0.16007 0.16015 0.16045 Eigenvalues --- 0.16198 0.16811 0.17228 0.17823 0.18379 Eigenvalues --- 0.19663 0.24353 0.26290 0.27040 0.27283 Eigenvalues --- 0.27696 0.28906 0.31968 0.34215 0.34308 Eigenvalues --- 0.34513 0.34548 0.34556 0.34624 0.34633 Eigenvalues --- 0.34644 0.34780 0.34968 0.35389 0.38595 Eigenvalues --- 0.43865 0.43955 0.61643 0.98448 1.25551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.81685 -1.44508 -0.46124 -0.05179 0.13985 DIIS coeff's: -0.00387 -0.04008 0.04593 -0.00059 Cosine: 0.890 > 0.500 Length: 1.236 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03487378 RMS(Int)= 0.00066122 Iteration 2 RMS(Cart)= 0.00100597 RMS(Int)= 0.00001701 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78656 0.00033 -0.00269 -0.00068 -0.00337 2.78318 R2 1.92622 -0.00000 -0.00029 -0.00022 -0.00052 1.92570 R3 1.92563 -0.00000 -0.00038 -0.00023 -0.00062 1.92501 R4 2.89053 0.00024 -0.00145 -0.00049 -0.00193 2.88859 R5 2.89801 0.00016 0.00117 0.00078 0.00194 2.89996 R6 2.08539 0.00002 0.00151 0.00046 0.00197 2.08736 R7 2.29039 0.00048 -0.00168 0.00032 -0.00136 2.28903 R8 2.55754 -0.00120 0.00471 0.00077 0.00548 2.56302 R9 2.91602 0.00003 0.00046 0.00028 0.00074 2.91676 R10 2.06934 0.00005 -0.00024 0.00006 -0.00017 2.06917 R11 2.08032 0.00001 -0.00032 -0.00021 -0.00053 2.07979 R12 2.90319 -0.00005 0.00027 -0.00038 -0.00011 2.90307 R13 2.90527 0.00004 0.00026 0.00041 0.00067 2.90594 R14 2.07526 -0.00006 -0.00049 0.00002 -0.00048 2.07478 R15 2.07127 0.00002 -0.00002 -0.00005 -0.00007 2.07120 R16 2.07192 0.00001 0.00009 -0.00007 0.00001 2.07193 R17 2.07509 0.00003 -0.00009 0.00006 -0.00003 2.07506 R18 2.07180 0.00002 -0.00004 0.00001 -0.00004 2.07176 R19 2.07540 0.00000 -0.00015 -0.00011 -0.00026 2.07514 R20 2.07084 0.00003 0.00026 0.00004 0.00030 2.07115 R21 1.84380 0.00082 -0.00301 -0.00064 -0.00365 1.84015 A1 1.89782 -0.00012 0.00241 -0.00076 0.00165 1.89946 A2 1.90091 -0.00001 0.00192 0.00001 0.00192 1.90283 A3 1.86366 0.00004 0.00180 0.00113 0.00293 1.86659 A4 1.82828 -0.00023 0.00115 0.00044 0.00159 1.82987 A5 1.91497 -0.00008 0.00154 0.00054 0.00215 1.91712 A6 1.96201 0.00010 -0.00012 0.00046 0.00038 1.96240 A7 2.01764 0.00041 0.00002 0.00147 0.00150 2.01915 A8 1.82507 -0.00008 0.00005 -0.00149 -0.00149 1.82358 A9 1.91464 -0.00011 -0.00272 -0.00137 -0.00402 1.91062 A10 2.14370 -0.00008 0.00151 -0.00015 0.00135 2.14505 A11 2.00356 0.00036 0.00066 0.00096 0.00162 2.00517 A12 2.13563 -0.00029 -0.00208 -0.00070 -0.00279 2.13284 A13 2.02685 0.00040 -0.00327 -0.00005 -0.00331 2.02353 A14 1.88508 -0.00010 0.00118 0.00076 0.00196 1.88704 A15 1.87548 -0.00016 0.00060 -0.00034 0.00025 1.87573 A16 1.92150 -0.00007 0.00236 0.00019 0.00257 1.92406 A17 1.89155 -0.00014 -0.00052 -0.00009 -0.00062 1.89093 A18 1.85559 0.00005 -0.00019 -0.00055 -0.00074 1.85485 A19 1.91905 -0.00012 0.00236 -0.00031 0.00206 1.92111 A20 1.96383 0.00006 -0.00280 -0.00027 -0.00304 1.96079 A21 1.88688 0.00004 0.00053 0.00089 0.00140 1.88828 A22 1.92513 0.00004 -0.00014 -0.00019 -0.00030 1.92484 A23 1.87609 0.00004 -0.00008 -0.00001 -0.00009 1.87600 A24 1.89015 -0.00006 0.00016 -0.00008 0.00008 1.89023 A25 1.94183 0.00004 -0.00056 -0.00010 -0.00066 1.94117 A26 1.93956 0.00000 0.00013 -0.00042 -0.00029 1.93928 A27 1.93751 0.00000 -0.00029 0.00023 -0.00006 1.93745 A28 1.88386 -0.00001 0.00028 0.00011 0.00040 1.88426 A29 1.88094 -0.00003 0.00045 0.00008 0.00052 1.88146 A30 1.87748 -0.00000 0.00002 0.00012 0.00015 1.87762 A31 1.93433 -0.00004 0.00083 -0.00012 0.00072 1.93504 A32 1.93365 0.00010 -0.00111 0.00063 -0.00048 1.93316 A33 1.96360 0.00000 0.00056 -0.00023 0.00033 1.96393 A34 1.87666 -0.00003 0.00036 0.00003 0.00039 1.87706 A35 1.87282 0.00001 -0.00025 -0.00024 -0.00049 1.87234 A36 1.87921 -0.00004 -0.00042 -0.00008 -0.00050 1.87871 A37 1.84697 -0.00013 -0.00111 0.00007 -0.00104 1.84593 D1 -0.99365 0.00019 0.01224 0.01380 0.02601 -0.96764 D2 3.11335 -0.00012 0.01055 0.01145 0.02198 3.13533 D3 0.97778 0.00001 0.01277 0.01251 0.02533 1.00310 D4 -3.01835 0.00021 0.00772 0.01287 0.02056 -2.99779 D5 1.08865 -0.00010 0.00604 0.01052 0.01653 1.10518 D6 -1.04692 0.00003 0.00826 0.01157 0.01988 -1.02705 D7 1.14939 -0.00016 -0.04142 -0.03203 -0.07344 1.07595 D8 -1.96633 -0.00006 -0.04634 -0.03657 -0.08292 -2.04926 D9 -3.02421 -0.00018 -0.03854 -0.03016 -0.06869 -3.09291 D10 0.14324 -0.00008 -0.04345 -0.03470 -0.07817 0.06507 D11 -0.91734 -0.00014 -0.04185 -0.03208 -0.07391 -0.99125 D12 2.25012 -0.00004 -0.04677 -0.03662 -0.08339 2.16673 D13 -3.00051 0.00008 0.02360 0.01430 0.03791 -2.96260 D14 1.11529 -0.00003 0.02186 0.01345 0.03531 1.15060 D15 -0.88007 0.00004 0.02119 0.01389 0.03509 -0.84498 D16 1.22064 0.00016 0.02091 0.01236 0.03326 1.25390 D17 -0.94675 0.00005 0.01916 0.01151 0.03067 -0.91609 D18 -2.94211 0.00012 0.01850 0.01194 0.03044 -2.91167 D19 -0.83702 0.00008 0.02282 0.01431 0.03713 -0.79989 D20 -3.00440 -0.00003 0.02107 0.01347 0.03453 -2.96987 D21 1.28343 0.00004 0.02041 0.01390 0.03431 1.31774 D22 3.10256 0.00003 0.00417 0.00563 0.00976 3.11232 D23 -0.01330 0.00012 -0.00087 0.00110 0.00028 -0.01302 D24 -2.94722 -0.00006 0.01403 0.00433 0.01836 -2.92886 D25 1.18266 -0.00006 0.01437 0.00500 0.01938 1.20204 D26 -0.90387 -0.00005 0.01554 0.00467 0.02021 -0.88366 D27 -0.79873 0.00005 0.01512 0.00549 0.02060 -0.77813 D28 -2.95203 0.00004 0.01546 0.00615 0.02162 -2.93042 D29 1.24462 0.00005 0.01663 0.00582 0.02244 1.26707 D30 1.22408 -0.00001 0.01589 0.00488 0.02076 1.24484 D31 -0.92922 -0.00002 0.01623 0.00554 0.02178 -0.90744 D32 -3.01575 -0.00001 0.01740 0.00521 0.02261 -2.99314 D33 1.02172 -0.00001 0.00663 0.00140 0.00804 1.02976 D34 3.12147 0.00001 0.00671 0.00119 0.00791 3.12937 D35 -1.07293 0.00000 0.00663 0.00122 0.00786 -1.06508 D36 -3.08568 0.00001 0.00470 0.00071 0.00541 -3.08027 D37 -0.98593 0.00002 0.00478 0.00050 0.00527 -0.98066 D38 1.10285 0.00002 0.00470 0.00053 0.00523 1.10807 D39 -1.02835 -0.00002 0.00478 0.00051 0.00529 -1.02306 D40 1.07139 -0.00000 0.00487 0.00030 0.00516 1.07655 D41 -3.12301 -0.00001 0.00479 0.00033 0.00511 -3.11790 D42 -3.13456 -0.00004 0.00622 0.00137 0.00759 -3.12697 D43 1.06683 -0.00005 0.00595 0.00100 0.00695 1.07378 D44 -1.03772 -0.00006 0.00688 0.00083 0.00770 -1.03002 D45 0.99872 0.00004 0.00519 0.00211 0.00730 1.00602 D46 -1.08308 0.00004 0.00492 0.00174 0.00666 -1.07642 D47 3.09556 0.00002 0.00585 0.00156 0.00741 3.10298 D48 -1.04994 0.00000 0.00526 0.00227 0.00753 -1.04241 D49 -3.13173 0.00000 0.00498 0.00190 0.00689 -3.12485 D50 1.04691 -0.00001 0.00591 0.00172 0.00764 1.05455 Item Value Threshold Converged? Maximum Force 0.001196 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.177973 0.010000 NO RMS Displacement 0.034727 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472797 0.000000 3 C 2.378904 1.528578 0.000000 4 O 2.873914 2.411509 1.211301 0.000000 5 C 2.461395 1.534591 2.593297 3.726789 0.000000 6 C 3.869407 2.609502 3.298917 4.405143 1.543481 7 C 4.981960 3.923975 4.558780 5.731692 2.523865 8 C 4.438107 3.216966 4.120593 5.021033 2.559640 9 O 3.359662 2.433327 1.356292 2.248958 2.770092 10 H 1.019037 2.043638 2.511445 2.541293 3.345573 11 H 1.018671 2.045708 3.278955 3.788779 2.678049 12 H 2.151987 1.104581 2.097907 2.655612 2.169122 13 H 2.732541 2.144538 2.770330 3.942648 1.094956 14 H 2.585267 2.140182 3.493506 4.527415 1.100580 15 H 4.177564 2.776156 2.926881 3.962109 2.155417 16 H 5.096754 4.148939 4.547352 5.742706 2.772123 17 H 5.942016 4.766036 5.279448 6.398502 3.488444 18 H 5.118925 4.280769 5.185938 6.362238 2.786095 19 H 5.488750 4.194713 4.891454 5.753754 3.512516 20 H 4.587815 3.630693 4.802836 5.717776 2.830869 21 H 4.146790 2.931779 3.781632 4.474369 2.837071 22 H 4.042902 3.244239 1.872261 2.268099 3.739883 6 7 8 9 10 6 C 0.000000 7 C 1.536241 0.000000 8 C 1.537755 2.522448 0.000000 9 O 3.158620 4.092895 4.330774 0.000000 10 H 4.629298 5.859988 5.069629 3.698921 0.000000 11 H 4.064188 5.095519 4.398524 4.232849 1.637473 12 H 2.764496 4.242255 2.821381 3.127010 2.420079 13 H 2.179598 2.650671 3.495772 2.565049 3.649907 14 H 2.159344 2.837282 2.721642 3.832291 3.536508 15 H 1.097928 2.139890 2.151862 2.546034 4.794290 16 H 2.186375 1.096032 3.485371 3.823955 5.987701 17 H 2.185307 1.096416 2.749081 4.740170 6.767453 18 H 2.185242 1.098073 2.806724 4.885151 6.063071 19 H 2.183532 2.757132 1.096330 4.932202 6.087994 20 H 2.183520 2.788617 1.098118 5.104546 5.289513 21 H 2.203908 3.495421 1.096003 4.277352 4.586368 22 H 4.049337 4.943923 5.160079 0.973768 4.195278 11 12 13 14 15 11 H 0.000000 12 H 2.430943 0.000000 13 H 3.102488 3.055413 0.000000 14 H 2.368885 2.574173 1.756601 0.000000 15 H 4.594922 2.923967 2.575429 3.052703 0.000000 16 H 5.342902 4.698911 2.448840 3.237321 2.479264 17 H 6.064308 4.927795 3.688994 3.823639 2.497811 18 H 5.027171 4.587051 2.944552 2.660208 3.066013 19 H 5.490452 3.764589 4.334342 3.743443 2.495250 20 H 4.307346 3.268385 3.762991 2.543565 3.072844 21 H 4.138537 2.202145 3.876266 3.058676 2.524027 22 H 4.985996 3.844033 3.497332 4.795011 3.300996 16 17 18 19 20 16 H 0.000000 17 H 1.773279 0.000000 18 H 1.772813 1.770638 0.000000 19 H 3.756694 2.528453 3.145906 0.000000 20 H 3.808982 3.105650 2.625046 1.770237 0.000000 21 H 4.353669 3.763195 3.824507 1.765469 1.771046 22 H 4.607624 5.498268 5.793284 5.676296 5.996604 21 22 21 H 0.000000 22 H 5.027124 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.593421 1.647195 -0.761960 2 6 0 0.768004 0.721305 0.032108 3 6 0 1.634421 -0.526153 0.204507 4 8 0 2.701703 -0.512001 0.777184 5 6 0 -0.583102 0.502132 -0.661754 6 6 0 -1.652271 -0.245454 0.163066 7 6 0 -2.823082 -0.658020 -0.741934 8 6 0 -2.163739 0.588211 1.349696 9 8 0 1.127389 -1.654570 -0.351482 10 1 0 2.483141 1.786293 -0.285004 11 1 0 1.131775 2.554466 -0.799825 12 1 0 0.598659 1.084456 1.061449 13 1 0 -0.399955 -0.020104 -1.606558 14 1 0 -0.981802 1.492526 -0.929025 15 1 0 -1.200029 -1.165001 0.557218 16 1 0 -2.484030 -1.305091 -1.559021 17 1 0 -3.587822 -1.201971 -0.174995 18 1 0 -3.304591 0.222067 -1.188432 19 1 0 -2.909989 0.029519 1.926683 20 1 0 -2.640917 1.512906 0.998835 21 1 0 -1.361720 0.870095 2.041453 22 1 0 1.789222 -2.350080 -0.188797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4326050 0.9475858 0.8485276 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.1623598911 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673473026 A.U. after 12 cycles Convg = 0.6626D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003037811 RMS 0.000439228 Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 2.33D-01 DXMaxT set to 7.24D-01 Eigenvalues --- 0.00017 0.00232 0.00243 0.00357 0.00482 Eigenvalues --- 0.00811 0.02486 0.03440 0.03611 0.03963 Eigenvalues --- 0.04588 0.04627 0.04698 0.04826 0.04959 Eigenvalues --- 0.05297 0.05304 0.05390 0.05431 0.05477 Eigenvalues --- 0.07351 0.08981 0.12744 0.15826 0.15999 Eigenvalues --- 0.16003 0.16006 0.16012 0.16032 0.16054 Eigenvalues --- 0.16264 0.16796 0.17446 0.17856 0.18472 Eigenvalues --- 0.19609 0.24737 0.26227 0.27041 0.27350 Eigenvalues --- 0.27751 0.29493 0.31696 0.34229 0.34317 Eigenvalues --- 0.34523 0.34553 0.34564 0.34626 0.34634 Eigenvalues --- 0.34661 0.34755 0.35103 0.35523 0.38146 Eigenvalues --- 0.43875 0.43995 0.62251 1.00227 2.23551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.758 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.44036 -0.44036 Cosine: 0.991 > 0.970 Length: 1.317 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.04091144 RMS(Int)= 0.00115946 Iteration 2 RMS(Cart)= 0.00172013 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78318 0.00073 -0.00149 -0.00188 -0.00337 2.77981 R2 1.92570 0.00006 -0.00023 -0.00032 -0.00055 1.92516 R3 1.92501 0.00009 -0.00027 -0.00039 -0.00066 1.92435 R4 2.88859 0.00062 -0.00085 -0.00121 -0.00207 2.88653 R5 2.89996 -0.00006 0.00086 0.00118 0.00203 2.90199 R6 2.08736 -0.00011 0.00087 0.00166 0.00253 2.08989 R7 2.28903 0.00136 -0.00060 -0.00073 -0.00133 2.28769 R8 2.56302 -0.00304 0.00241 0.00259 0.00500 2.56802 R9 2.91676 -0.00001 0.00032 0.00039 0.00072 2.91747 R10 2.06917 0.00011 -0.00008 0.00003 -0.00004 2.06912 R11 2.07979 0.00005 -0.00023 -0.00039 -0.00062 2.07917 R12 2.90307 -0.00005 -0.00005 0.00007 0.00002 2.90309 R13 2.90594 -0.00005 0.00030 0.00024 0.00053 2.90647 R14 2.07478 0.00003 -0.00021 -0.00039 -0.00060 2.07419 R15 2.07120 0.00003 -0.00003 0.00002 -0.00001 2.07119 R16 2.07193 0.00000 0.00000 0.00006 0.00007 2.07199 R17 2.07506 0.00005 -0.00001 -0.00001 -0.00002 2.07504 R18 2.07176 0.00003 -0.00002 0.00001 -0.00000 2.07176 R19 2.07514 0.00004 -0.00012 -0.00014 -0.00026 2.07489 R20 2.07115 -0.00002 0.00013 0.00025 0.00039 2.07153 R21 1.84015 0.00258 -0.00161 -0.00167 -0.00328 1.83688 A1 1.89946 -0.00031 0.00073 0.00054 0.00126 1.90073 A2 1.90283 -0.00004 0.00085 0.00137 0.00222 1.90505 A3 1.86659 0.00007 0.00129 0.00206 0.00334 1.86993 A4 1.82987 -0.00004 0.00070 0.00173 0.00242 1.83230 A5 1.91712 -0.00017 0.00095 0.00132 0.00226 1.91938 A6 1.96240 0.00007 0.00017 0.00053 0.00071 1.96310 A7 2.01915 0.00024 0.00066 0.00086 0.00151 2.02066 A8 1.82358 -0.00013 -0.00066 -0.00143 -0.00208 1.82150 A9 1.91062 0.00004 -0.00177 -0.00291 -0.00467 1.90595 A10 2.14505 -0.00026 0.00059 0.00109 0.00166 2.14671 A11 2.00517 0.00008 0.00071 0.00094 0.00163 2.00681 A12 2.13284 0.00018 -0.00123 -0.00194 -0.00319 2.12965 A13 2.02353 0.00084 -0.00146 -0.00113 -0.00259 2.02095 A14 1.88704 -0.00023 0.00086 0.00116 0.00203 1.88907 A15 1.87573 -0.00032 0.00011 -0.00046 -0.00035 1.87537 A16 1.92406 -0.00028 0.00113 0.00162 0.00275 1.92681 A17 1.89093 -0.00019 -0.00027 -0.00055 -0.00083 1.89010 A18 1.85485 0.00013 -0.00033 -0.00070 -0.00102 1.85382 A19 1.92111 -0.00036 0.00091 0.00094 0.00185 1.92296 A20 1.96079 0.00033 -0.00134 -0.00179 -0.00312 1.95767 A21 1.88828 0.00001 0.00062 0.00087 0.00149 1.88976 A22 1.92484 0.00003 -0.00013 -0.00017 -0.00030 1.92454 A23 1.87600 0.00014 -0.00004 0.00044 0.00040 1.87640 A24 1.89023 -0.00015 0.00004 -0.00020 -0.00016 1.89007 A25 1.94117 0.00012 -0.00029 -0.00025 -0.00054 1.94062 A26 1.93928 0.00002 -0.00013 0.00008 -0.00004 1.93923 A27 1.93745 0.00003 -0.00003 0.00001 -0.00002 1.93743 A28 1.88426 -0.00005 0.00018 0.00025 0.00042 1.88468 A29 1.88146 -0.00010 0.00023 -0.00008 0.00015 1.88161 A30 1.87762 -0.00002 0.00006 -0.00000 0.00006 1.87768 A31 1.93504 -0.00011 0.00032 0.00019 0.00051 1.93555 A32 1.93316 0.00017 -0.00021 -0.00015 -0.00036 1.93281 A33 1.96393 -0.00006 0.00015 0.00017 0.00032 1.96426 A34 1.87706 -0.00005 0.00017 0.00014 0.00032 1.87737 A35 1.87234 0.00006 -0.00021 -0.00025 -0.00047 1.87187 A36 1.87871 -0.00001 -0.00022 -0.00013 -0.00035 1.87836 A37 1.84593 -0.00014 -0.00046 -0.00210 -0.00256 1.84337 D1 -0.96764 0.00012 0.01145 0.02455 0.03601 -0.93162 D2 3.13533 -0.00005 0.00968 0.02167 0.03135 -3.11650 D3 1.00310 -0.00002 0.01115 0.02409 0.03525 1.03835 D4 -2.99779 0.00024 0.00905 0.02104 0.03009 -2.96770 D5 1.10518 0.00006 0.00728 0.01816 0.02543 1.13061 D6 -1.02705 0.00009 0.00875 0.02057 0.02932 -0.99772 D7 1.07595 -0.00016 -0.03234 -0.06653 -0.09887 0.97708 D8 -2.04926 -0.00006 -0.03652 -0.07281 -0.10934 -2.15859 D9 -3.09291 -0.00026 -0.03025 -0.06310 -0.09334 3.09693 D10 0.06507 -0.00015 -0.03443 -0.06938 -0.10381 -0.03874 D11 -0.99125 -0.00016 -0.03255 -0.06726 -0.09980 -1.09105 D12 2.16673 -0.00006 -0.03672 -0.07354 -0.11027 2.05646 D13 -2.96260 0.00003 0.01669 0.02726 0.04395 -2.91865 D14 1.15060 -0.00002 0.01555 0.02498 0.04054 1.19114 D15 -0.84498 0.00010 0.01545 0.02545 0.04090 -0.80408 D16 1.25390 0.00004 0.01465 0.02346 0.03810 1.29200 D17 -0.91609 -0.00001 0.01350 0.02118 0.03469 -0.88140 D18 -2.91167 0.00011 0.01340 0.02165 0.03505 -2.87661 D19 -0.79989 0.00003 0.01635 0.02685 0.04320 -0.75669 D20 -2.96987 -0.00002 0.01521 0.02458 0.03978 -2.93009 D21 1.31774 0.00010 0.01511 0.02504 0.04015 1.35789 D22 3.11232 0.00007 0.00430 0.00909 0.01337 3.12569 D23 -0.01302 0.00018 0.00012 0.00283 0.00297 -0.01005 D24 -2.92886 -0.00002 0.00809 0.00932 0.01741 -2.91145 D25 1.20204 -0.00003 0.00853 0.01012 0.01866 1.22070 D26 -0.88366 -0.00005 0.00890 0.01088 0.01979 -0.86387 D27 -0.77813 0.00007 0.00907 0.01137 0.02044 -0.75770 D28 -2.93042 0.00007 0.00952 0.01216 0.02168 -2.90873 D29 1.26707 0.00004 0.00988 0.01293 0.02281 1.28988 D30 1.24484 -0.00003 0.00914 0.01111 0.02024 1.26509 D31 -0.90744 -0.00004 0.00959 0.01190 0.02149 -0.88595 D32 -2.99314 -0.00006 0.00995 0.01266 0.02262 -2.97052 D33 1.02976 -0.00011 0.00354 0.00609 0.00963 1.03939 D34 3.12937 -0.00009 0.00348 0.00629 0.00977 3.13914 D35 -1.06508 -0.00008 0.00346 0.00635 0.00981 -1.05527 D36 -3.08027 0.00008 0.00238 0.00435 0.00673 -3.07354 D37 -0.98066 0.00010 0.00232 0.00455 0.00687 -0.97379 D38 1.10807 0.00010 0.00230 0.00461 0.00691 1.11498 D39 -1.02306 -0.00001 0.00233 0.00427 0.00660 -1.01646 D40 1.07655 0.00002 0.00227 0.00447 0.00674 1.08329 D41 -3.11790 0.00002 0.00225 0.00453 0.00678 -3.11112 D42 -3.12697 -0.00011 0.00334 0.00221 0.00556 -3.12141 D43 1.07378 -0.00009 0.00306 0.00200 0.00506 1.07884 D44 -1.03002 -0.00015 0.00339 0.00214 0.00554 -1.02448 D45 1.00602 0.00010 0.00322 0.00239 0.00560 1.01163 D46 -1.07642 0.00012 0.00293 0.00218 0.00511 -1.07131 D47 3.10298 0.00006 0.00326 0.00232 0.00559 3.10856 D48 -1.04241 0.00000 0.00332 0.00207 0.00539 -1.03702 D49 -3.12485 0.00002 0.00303 0.00186 0.00489 -3.11995 D50 1.05455 -0.00004 0.00336 0.00200 0.00537 1.05992 Item Value Threshold Converged? Maximum Force 0.003038 0.002500 NO RMS Force 0.000439 0.001667 YES Maximum Displacement 0.237621 0.010000 NO RMS Displacement 0.040743 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471013 0.000000 3 C 2.378843 1.527485 0.000000 4 O 2.832966 2.410987 1.210596 0.000000 5 C 2.462788 1.535667 2.594512 3.727867 0.000000 6 C 3.864647 2.608622 3.319350 4.449745 1.543860 7 C 4.986444 3.923224 4.563078 5.752047 2.525811 8 C 4.415109 3.222841 4.163305 5.108213 2.557507 9 O 3.411263 2.435822 1.358939 2.248734 2.773750 10 H 1.018749 2.042732 2.496344 2.479050 3.346894 11 H 1.018321 2.045412 3.276983 3.749351 2.693027 12 H 2.151947 1.105920 2.096289 2.689184 2.167611 13 H 2.755931 2.146971 2.760094 3.915521 1.094932 14 H 2.570472 2.140615 3.490057 4.519098 1.100252 15 H 4.176543 2.767748 2.951151 4.017155 2.156628 16 H 5.116013 4.146158 4.535100 5.733755 2.778355 17 H 5.942843 4.764850 5.294200 6.440119 3.490032 18 H 5.117294 4.282021 5.185299 6.373146 2.783786 19 H 5.465957 4.196317 4.934179 5.849862 3.511341 20 H 4.565746 3.645015 4.842201 5.795339 2.829953 21 H 4.111485 2.936495 3.838178 4.586861 2.832096 22 H 4.082579 3.243292 1.871575 2.264324 3.741059 6 7 8 9 10 6 C 0.000000 7 C 1.536249 0.000000 8 C 1.538038 2.522425 0.000000 9 O 3.145474 4.069793 4.325417 0.000000 10 H 4.626398 5.861900 5.063069 3.727530 0.000000 11 H 4.056386 5.111780 4.352225 4.279439 1.638983 12 H 2.742747 4.227486 2.816585 3.088918 2.432877 13 H 2.181914 2.647907 3.493661 2.583898 3.660214 14 H 2.158817 2.848861 2.708550 3.838433 3.532669 15 H 1.097613 2.139967 2.151759 2.527286 4.787010 16 H 2.185987 1.096027 3.485012 3.794366 5.994407 17 H 2.185310 1.096452 2.745842 4.717469 6.766899 18 H 2.185230 1.098062 2.809833 4.863421 6.065103 19 H 2.184147 2.760041 1.096329 4.918926 6.077931 20 H 2.183409 2.785797 1.097982 5.102663 5.291224 21 H 2.204544 3.495845 1.096208 4.281820 4.572236 22 H 4.048986 4.927496 5.173884 0.972035 4.211807 11 12 13 14 15 11 H 0.000000 12 H 2.422226 0.000000 13 H 3.150815 3.053327 0.000000 14 H 2.374570 2.588295 1.755646 0.000000 15 H 4.584596 2.874390 2.588034 3.051482 0.000000 16 H 5.384628 4.678535 2.453720 3.259346 2.476578 17 H 6.067874 4.905410 3.690343 3.829839 2.500543 18 H 5.044730 4.590049 2.927458 2.670770 3.065882 19 H 5.442904 3.745918 4.335008 3.734604 2.493660 20 H 4.266536 3.293523 3.754811 2.532354 3.072360 21 H 4.063726 2.194119 3.875334 3.035194 2.526324 22 H 5.020832 3.810957 3.503663 4.796191 3.303459 16 17 18 19 20 16 H 0.000000 17 H 1.773577 0.000000 18 H 1.772898 1.770698 0.000000 19 H 3.757024 2.528245 3.154848 0.000000 20 H 3.808021 3.096651 2.625601 1.770333 0.000000 21 H 4.353799 3.762418 3.825895 1.765331 1.770878 22 H 4.577067 5.488372 5.773816 5.686611 6.008733 21 22 21 H 0.000000 22 H 5.054615 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.582542 1.656116 -0.748180 2 6 0 0.766854 0.711455 0.030374 3 6 0 1.648289 -0.524408 0.200441 4 8 0 2.753275 -0.483359 0.693251 5 6 0 -0.579813 0.479893 -0.670442 6 6 0 -1.658599 -0.238874 0.168068 7 6 0 -2.814632 -0.695332 -0.734869 8 6 0 -2.190654 0.644482 1.309190 9 8 0 1.103354 -1.684538 -0.251066 10 1 0 2.479972 1.779338 -0.282042 11 1 0 1.122677 2.564625 -0.758841 12 1 0 0.583896 1.062183 1.063125 13 1 0 -0.392513 -0.066596 -1.600574 14 1 0 -0.971500 1.464615 -0.966175 15 1 0 -1.209300 -1.137931 0.609182 16 1 0 -2.462127 -1.381815 -1.513172 17 1 0 -3.589247 -1.210519 -0.154558 18 1 0 -3.287708 0.161763 -1.232190 19 1 0 -2.939585 0.107338 1.902920 20 1 0 -2.669984 1.548173 0.910253 21 1 0 -1.399238 0.964604 1.996835 22 1 0 1.775160 -2.368706 -0.091556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4566803 0.9478721 0.8376310 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.9947100212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673553372 A.U. after 12 cycles Convg = 0.8020D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004618899 RMS 0.000690086 Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.97D-01 DXMaxT set to 8.92D-01 Eigenvalues --- -8.27579 0.00000 0.00226 0.00237 0.00337 Eigenvalues --- 0.00514 0.00832 0.02779 0.03460 0.03724 Eigenvalues --- 0.03936 0.04557 0.04603 0.04696 0.04835 Eigenvalues --- 0.05016 0.05293 0.05379 0.05408 0.05434 Eigenvalues --- 0.05502 0.07395 0.08962 0.12751 0.15848 Eigenvalues --- 0.16000 0.16004 0.16007 0.16015 0.16051 Eigenvalues --- 0.16070 0.16253 0.16756 0.17628 0.17894 Eigenvalues --- 0.18499 0.20987 0.25880 0.26547 0.27285 Eigenvalues --- 0.27708 0.28592 0.29436 0.33978 0.34224 Eigenvalues --- 0.34382 0.34526 0.34548 0.34583 0.34627 Eigenvalues --- 0.34654 0.34704 0.34954 0.35376 0.37217 Eigenvalues --- 0.39023 0.43875 0.44090 0.61955 0.99778 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 8.275791 Eigenvector: 1 R1 0.06057 R2 0.01541 R3 0.03229 R4 0.13210 R5 -0.01174 R6 -0.05630 R7 0.34154 R8 -0.56236 R9 -0.02164 R10 0.02545 R11 0.01023 R12 -0.00398 R13 -0.05059 R14 0.02570 R15 0.00093 R16 -0.00858 R17 -0.00109 R18 -0.00391 R19 0.03694 R20 -0.02702 R21 0.57489 A1 -0.04566 A2 -0.02049 A3 0.01063 A4 0.12925 A5 -0.04822 A6 -0.01868 A7 -0.11076 A8 -0.01709 A9 0.06566 A10 0.02069 A11 -0.19834 A12 0.17797 A13 0.14692 A14 -0.03758 A15 -0.04875 A16 -0.07711 A17 -0.01440 A18 0.02337 A19 -0.07043 A20 0.07593 A21 -0.01570 A22 0.00165 A23 0.02306 A24 -0.01576 A25 0.02560 A26 0.00012 A27 0.01407 A28 -0.01770 A29 -0.02067 A30 -0.00374 A31 -0.01881 A32 0.02250 A33 -0.03407 A34 -0.00575 A35 0.02431 A36 0.01370 A37 0.10626 D1 -0.04030 D2 0.04040 D3 0.00352 D4 -0.01601 D5 0.06470 D6 0.02781 D7 0.04362 D8 -0.01657 D9 0.00939 D10 -0.05079 D11 0.01574 D12 -0.04444 D13 0.00237 D14 0.02793 D15 0.04387 D16 -0.05446 D17 -0.02891 D18 -0.01297 D19 -0.00895 D20 0.01660 D21 0.03254 D22 0.04430 D23 -0.01466 D24 0.01925 D25 0.01475 D26 -0.00170 D27 0.01729 D28 0.01280 D29 -0.00365 D30 -0.00521 D31 -0.00971 D32 -0.02615 D33 -0.03085 D34 -0.03594 D35 -0.03125 D36 0.01785 D37 0.01275 D38 0.01745 D39 0.01332 D40 0.00823 D41 0.01292 D42 -0.01293 D43 -0.00817 D44 -0.01827 D45 0.02305 D46 0.02781 D47 0.01771 D48 0.00356 D49 0.00832 D50 -0.00177 Cosine: 0.917 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.62700 -2.62700 Cosine: 0.917 > 0.500 Length: 3.433 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 0.892) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.09983736 RMS(Int)= 0.02803867 Iteration 2 RMS(Cart)= 0.03951052 RMS(Int)= 0.00175783 Iteration 3 RMS(Cart)= 0.00227195 RMS(Int)= 0.00003477 Iteration 4 RMS(Cart)= 0.00000599 RMS(Int)= 0.00003458 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77981 0.00091 -0.00761 -0.00119 -0.00880 2.77102 R2 1.92516 0.00010 -0.00123 -0.00035 -0.00158 1.92357 R3 1.92435 0.00017 -0.00149 -0.00045 -0.00194 1.92241 R4 2.88653 0.00098 -0.00466 -0.00122 -0.00588 2.88065 R5 2.90199 -0.00010 0.00459 0.00135 0.00594 2.90793 R6 2.08989 -0.00026 0.00571 0.00209 0.00780 2.09769 R7 2.28769 0.00234 -0.00301 0.00011 -0.00289 2.28480 R8 2.56802 -0.00462 0.01128 0.00066 0.01194 2.57997 R9 2.91747 -0.00006 0.00162 0.00055 0.00217 2.91964 R10 2.06912 0.00017 -0.00010 0.00014 0.00004 2.06916 R11 2.07917 0.00007 -0.00140 -0.00043 -0.00183 2.07735 R12 2.90309 -0.00007 0.00004 -0.00002 0.00001 2.90310 R13 2.90647 -0.00017 0.00121 0.00051 0.00172 2.90819 R14 2.07419 0.00010 -0.00134 -0.00051 -0.00186 2.07233 R15 2.07119 0.00003 -0.00002 0.00010 0.00008 2.07127 R16 2.07199 -0.00002 0.00015 0.00013 0.00029 2.07228 R17 2.07504 0.00005 -0.00005 0.00008 0.00003 2.07507 R18 2.07176 0.00003 -0.00000 0.00010 0.00010 2.07186 R19 2.07489 0.00013 -0.00058 -0.00024 -0.00082 2.07407 R20 2.07153 -0.00009 0.00088 0.00040 0.00127 2.07281 R21 1.83688 0.00420 -0.00739 -0.00031 -0.00770 1.82918 A1 1.90073 -0.00044 0.00285 0.00001 0.00283 1.90355 A2 1.90505 -0.00009 0.00500 0.00168 0.00664 1.91169 A3 1.86993 0.00010 0.00754 0.00252 0.00997 1.87990 A4 1.83230 0.00027 0.00547 0.00056 0.00593 1.83823 A5 1.91938 -0.00029 0.00509 0.00138 0.00640 1.92577 A6 1.96310 0.00002 0.00159 0.00057 0.00220 1.96531 A7 2.02066 -0.00002 0.00340 0.00311 0.00642 2.02708 A8 1.82150 -0.00018 -0.00470 -0.00163 -0.00633 1.81517 A9 1.90595 0.00020 -0.01055 -0.00388 -0.01441 1.89154 A10 2.14671 -0.00024 0.00374 0.00056 0.00418 2.15089 A11 2.00681 -0.00040 0.00369 0.00260 0.00617 2.01298 A12 2.12965 0.00064 -0.00719 -0.00317 -0.01048 2.11918 A13 2.02095 0.00123 -0.00584 -0.00019 -0.00605 2.01490 A14 1.88907 -0.00033 0.00457 0.00175 0.00633 1.89540 A15 1.87537 -0.00045 -0.00080 -0.00192 -0.00277 1.87261 A16 1.92681 -0.00048 0.00621 0.00283 0.00905 1.93586 A17 1.89010 -0.00023 -0.00187 -0.00175 -0.00366 1.88645 A18 1.85382 0.00020 -0.00231 -0.00096 -0.00325 1.85058 A19 1.92296 -0.00055 0.00416 0.00068 0.00481 1.92777 A20 1.95767 0.00053 -0.00705 -0.00201 -0.00905 1.94862 A21 1.88976 -0.00003 0.00335 0.00175 0.00507 1.89484 A22 1.92454 0.00003 -0.00067 -0.00037 -0.00103 1.92351 A23 1.87640 0.00020 0.00090 0.00104 0.00191 1.87830 A24 1.89007 -0.00020 -0.00036 -0.00094 -0.00129 1.88878 A25 1.94062 0.00018 -0.00123 -0.00013 -0.00136 1.93926 A26 1.93923 0.00002 -0.00010 0.00029 0.00020 1.93943 A27 1.93743 0.00007 -0.00004 -0.00024 -0.00028 1.93716 A28 1.88468 -0.00010 0.00096 0.00055 0.00150 1.88619 A29 1.88161 -0.00015 0.00034 -0.00036 -0.00001 1.88160 A30 1.87768 -0.00003 0.00014 -0.00011 0.00004 1.87772 A31 1.93555 -0.00016 0.00115 0.00005 0.00119 1.93674 A32 1.93281 0.00023 -0.00081 0.00023 -0.00057 1.93223 A33 1.96426 -0.00015 0.00073 0.00048 0.00120 1.96546 A34 1.87737 -0.00006 0.00072 0.00004 0.00076 1.87813 A35 1.87187 0.00012 -0.00105 -0.00049 -0.00154 1.87033 A36 1.87836 0.00002 -0.00078 -0.00036 -0.00114 1.87723 A37 1.84337 0.00012 -0.00577 -0.00458 -0.01034 1.83303 D1 -0.93162 0.00003 0.08125 0.02908 0.11037 -0.82125 D2 -3.11650 0.00005 0.07074 0.02415 0.09489 -3.02161 D3 1.03835 -0.00002 0.07952 0.02774 0.10729 1.14564 D4 -2.96770 0.00021 0.06789 0.02513 0.09301 -2.87468 D5 1.13061 0.00023 0.05738 0.02019 0.07753 1.20814 D6 -0.99772 0.00016 0.06616 0.02379 0.08993 -0.90780 D7 0.97708 -0.00007 -0.22307 -0.08452 -0.30758 0.66951 D8 -2.15859 -0.00010 -0.24668 -0.08465 -0.33139 -2.48998 D9 3.09693 -0.00025 -0.21060 -0.08047 -0.29102 2.80591 D10 -0.03874 -0.00028 -0.23422 -0.08059 -0.31483 -0.35357 D11 -1.09105 -0.00013 -0.22517 -0.08469 -0.30981 -1.40086 D12 2.05646 -0.00016 -0.24878 -0.08481 -0.33362 1.72284 D13 -2.91865 0.00003 0.09917 0.02792 0.12710 -2.79155 D14 1.19114 0.00004 0.09146 0.02286 0.11434 1.30548 D15 -0.80408 0.00021 0.09228 0.02408 0.11639 -0.68768 D16 1.29200 -0.00009 0.08597 0.02404 0.10999 1.40198 D17 -0.88140 -0.00008 0.07826 0.01898 0.09723 -0.78417 D18 -2.87661 0.00008 0.07909 0.02020 0.09928 -2.77733 D19 -0.75669 0.00000 0.09747 0.02694 0.12440 -0.63229 D20 -2.93009 0.00001 0.08976 0.02189 0.11164 -2.81845 D21 1.35789 0.00018 0.09059 0.02310 0.11369 1.47158 D22 3.12569 0.00018 0.03018 0.00854 0.03860 -3.11889 D23 -0.01005 0.00015 0.00670 0.00840 0.01522 0.00517 D24 -2.91145 0.00002 0.03928 -0.00154 0.03774 -2.87371 D25 1.22070 0.00000 0.04209 -0.00013 0.04197 1.26267 D26 -0.86387 -0.00006 0.04464 0.00111 0.04578 -0.81810 D27 -0.75770 0.00012 0.04611 0.00302 0.04912 -0.70858 D28 -2.90873 0.00010 0.04892 0.00442 0.05335 -2.85539 D29 1.28988 0.00004 0.05147 0.00567 0.05716 1.34704 D30 1.26509 -0.00004 0.04567 0.00241 0.04806 1.31315 D31 -0.88595 -0.00006 0.04849 0.00382 0.05229 -0.83366 D32 -2.97052 -0.00013 0.05103 0.00506 0.05610 -2.91442 D33 1.03939 -0.00019 0.02172 0.00666 0.02838 1.06777 D34 3.13914 -0.00018 0.02204 0.00746 0.02950 -3.11454 D35 -1.05527 -0.00017 0.02213 0.00736 0.02949 -1.02578 D36 -3.07354 0.00013 0.01518 0.00432 0.01949 -3.05405 D37 -0.97379 0.00014 0.01550 0.00512 0.02061 -0.95318 D38 1.11498 0.00015 0.01559 0.00502 0.02060 1.13558 D39 -1.01646 0.00003 0.01490 0.00359 0.01848 -0.99797 D40 1.08329 0.00004 0.01522 0.00439 0.01960 1.10290 D41 -3.11112 0.00005 0.01531 0.00429 0.01959 -3.09152 D42 -3.12141 -0.00015 0.01254 -0.00776 0.00478 -3.11663 D43 1.07884 -0.00012 0.01142 -0.00799 0.00343 1.08227 D44 -1.02448 -0.00020 0.01249 -0.00802 0.00447 -1.02001 D45 1.01163 0.00016 0.01264 -0.00694 0.00570 1.01732 D46 -1.07131 0.00019 0.01153 -0.00717 0.00434 -1.06696 D47 3.10856 0.00010 0.01260 -0.00721 0.00538 3.11394 D48 -1.03702 0.00001 0.01216 -0.00743 0.00474 -1.03228 D49 -3.11995 0.00004 0.01104 -0.00766 0.00339 -3.11657 D50 1.05992 -0.00004 0.01211 -0.00770 0.00442 1.06434 Item Value Threshold Converged? Maximum Force 0.004619 0.002500 NO RMS Force 0.000690 0.001667 YES Maximum Displacement 0.719769 0.010000 NO RMS Displacement 0.116569 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466358 0.000000 3 C 2.378087 1.524374 0.000000 4 O 2.721799 2.409548 1.209064 0.000000 5 C 2.467121 1.538810 2.599762 3.711817 0.000000 6 C 3.846703 2.607284 3.382150 4.562677 1.545009 7 C 4.996710 3.922272 4.587180 5.795847 2.530995 8 C 4.339869 3.235065 4.273649 5.323748 2.551405 9 O 3.539515 2.443105 1.365259 2.246507 2.828035 10 H 1.017910 2.039971 2.450946 2.317625 3.348129 11 H 1.017294 2.045125 3.268167 3.644864 2.738850 12 H 2.152595 1.110047 2.091587 2.800803 2.162684 13 H 2.822770 2.154441 2.736921 3.816793 1.094952 14 H 2.530530 2.140566 3.477917 4.467466 1.099286 15 H 4.169270 2.750670 3.035510 4.182001 2.160690 16 H 5.171538 4.142872 4.522613 5.706978 2.796325 17 H 5.940258 4.763664 5.349640 6.549002 3.494250 18 H 5.110579 4.282298 5.186908 6.372977 2.776004 19 H 5.392811 4.201706 5.054437 6.103572 3.507979 20 H 4.485119 3.669795 4.932625 5.964581 2.822662 21 H 4.005437 2.949576 3.979597 4.870057 2.823059 22 H 4.175875 3.239386 1.867096 2.248578 3.779260 6 7 8 9 10 6 C 0.000000 7 C 1.536256 0.000000 8 C 1.538949 2.522271 0.000000 9 O 3.159093 4.083279 4.334587 0.000000 10 H 4.617366 5.865072 5.039934 3.777195 0.000000 11 H 4.029051 5.151728 4.215461 4.386745 1.643489 12 H 2.683410 4.182085 2.807082 2.955703 2.472925 13 H 2.189492 2.645142 3.488171 2.699978 3.684821 14 H 2.156378 2.875535 2.674063 3.895213 3.517658 15 H 1.096631 2.140688 2.150873 2.519319 4.770970 16 H 2.185048 1.096069 3.483972 3.805688 6.013994 17 H 2.185571 1.096603 2.736348 4.728805 6.764082 18 H 2.185048 1.098078 2.818859 4.878417 6.063873 19 H 2.185848 2.763358 1.096379 4.913076 6.049810 20 H 2.183473 2.782776 1.097551 5.123542 5.277796 21 H 2.206719 3.497027 1.096882 4.291442 4.534772 22 H 4.094960 4.958733 5.233983 0.967959 4.224400 11 12 13 14 15 11 H 0.000000 12 H 2.397242 0.000000 13 H 3.286330 3.044436 0.000000 14 H 2.404904 2.626967 1.752748 0.000000 15 H 4.544188 2.741298 2.622311 3.047394 0.000000 16 H 5.493920 4.616517 2.474361 3.314045 2.469916 17 H 6.067953 4.841842 3.697890 3.841603 2.509401 18 H 5.094528 4.589429 2.884661 2.693695 3.065684 19 H 5.299274 3.703117 4.337037 3.708444 2.492185 20 H 4.143455 3.351190 3.730962 2.498234 3.070785 21 H 3.851533 2.189958 3.874926 2.981681 2.528524 22 H 5.093169 3.697402 3.573467 4.830246 3.359000 16 17 18 19 20 16 H 0.000000 17 H 1.774703 0.000000 18 H 1.772937 1.770856 0.000000 19 H 3.754149 2.522064 3.173314 0.000000 20 H 3.809224 3.077852 2.633066 1.770518 0.000000 21 H 4.354241 3.757581 3.832408 1.764912 1.770336 22 H 4.587866 5.540124 5.790774 5.748724 6.062863 21 22 21 H 0.000000 22 H 5.124746 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.537337 1.708849 -0.644506 2 6 0 0.756209 0.681097 0.051031 3 6 0 1.688364 -0.518749 0.174208 4 8 0 2.870537 -0.418348 0.407063 5 6 0 -0.574330 0.433627 -0.681337 6 6 0 -1.681924 -0.235980 0.162413 7 6 0 -2.798351 -0.772799 -0.746157 8 6 0 -2.265416 0.733548 1.205444 9 8 0 1.093569 -1.738455 0.024318 10 1 0 2.456984 1.776058 -0.213374 11 1 0 1.080206 2.611715 -0.540813 12 1 0 0.531008 0.955336 1.102830 13 1 0 -0.371159 -0.144165 -1.588969 14 1 0 -0.947260 1.410525 -1.020488 15 1 0 -1.247052 -1.090714 0.694311 16 1 0 -2.414170 -1.531811 -1.437297 17 1 0 -3.603953 -1.226376 -0.156400 18 1 0 -3.239977 0.034370 -1.345506 19 1 0 -3.032001 0.239908 1.814308 20 1 0 -2.735506 1.595143 0.714235 21 1 0 -1.504288 1.120030 1.894259 22 1 0 1.805646 -2.381998 0.149792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5163196 0.9442904 0.8093972 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2161522389 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673708556 A.U. after 14 cycles Convg = 0.8739D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008081626 RMS 0.001496488 Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.60D-01 RLast= 8.92D-01 DXMaxT set to 8.92D-01 Eigenvalues --- 0.00030 0.00042 0.00237 0.00305 0.00466 Eigenvalues --- 0.00827 0.02451 0.03305 0.03523 0.03938 Eigenvalues --- 0.04489 0.04542 0.04678 0.04839 0.04953 Eigenvalues --- 0.05289 0.05351 0.05389 0.05438 0.05482 Eigenvalues --- 0.07422 0.08887 0.12728 0.14098 0.15996 Eigenvalues --- 0.16003 0.16007 0.16015 0.16044 0.16067 Eigenvalues --- 0.16200 0.16301 0.17440 0.17945 0.18545 Eigenvalues --- 0.19677 0.25289 0.26626 0.27405 0.27625 Eigenvalues --- 0.27858 0.29307 0.30251 0.34279 0.34323 Eigenvalues --- 0.34487 0.34530 0.34555 0.34617 0.34632 Eigenvalues --- 0.34672 0.34741 0.35126 0.36411 0.38199 Eigenvalues --- 0.43877 0.44023 0.61871 0.99509 9.57438 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78294 0.21706 Cosine: 0.985 > 0.970 Length: 1.055 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.15677226 RMS(Int)= 0.00757837 Iteration 2 RMS(Cart)= 0.01087143 RMS(Int)= 0.00023505 Iteration 3 RMS(Cart)= 0.00004176 RMS(Int)= 0.00023274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023274 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77102 0.00111 0.00191 0.01768 0.01959 2.79061 R2 1.92357 0.00011 0.00034 0.00068 0.00102 1.92459 R3 1.92241 0.00045 0.00042 0.00091 0.00133 1.92374 R4 2.88065 0.00124 0.00128 0.00457 0.00584 2.88649 R5 2.90793 -0.00005 -0.00129 -0.00046 -0.00175 2.90619 R6 2.09769 -0.00104 -0.00169 0.00093 -0.00076 2.09692 R7 2.28480 0.00498 0.00063 0.01568 0.01631 2.30111 R8 2.57997 -0.00808 -0.00259 -0.04163 -0.04423 2.53574 R9 2.91964 -0.00054 -0.00047 -0.00067 -0.00115 2.91850 R10 2.06916 0.00052 -0.00001 0.00277 0.00277 2.07193 R11 2.07735 0.00008 0.00040 0.00048 0.00088 2.07823 R12 2.90310 -0.00014 -0.00000 -0.00074 -0.00074 2.90236 R13 2.90819 -0.00059 -0.00037 0.00110 0.00073 2.90892 R14 2.07233 0.00053 0.00040 -0.00039 0.00001 2.07234 R15 2.07127 0.00001 -0.00002 0.00138 0.00136 2.07263 R16 2.07228 -0.00014 -0.00006 0.00080 0.00074 2.07302 R17 2.07507 0.00005 -0.00001 0.00128 0.00127 2.07634 R18 2.07186 -0.00003 -0.00002 0.00116 0.00114 2.07300 R19 2.07407 0.00043 0.00018 -0.00020 -0.00002 2.07405 R20 2.07281 -0.00028 -0.00028 0.00121 0.00093 2.07374 R21 1.82918 0.00798 0.00167 0.02957 0.03124 1.86041 A1 1.90355 -0.00014 -0.00061 -0.00953 -0.01016 1.89340 A2 1.91169 -0.00034 -0.00144 -0.00079 -0.00224 1.90944 A3 1.87990 0.00010 -0.00216 -0.00019 -0.00239 1.87752 A4 1.83823 0.00320 -0.00129 -0.00806 -0.00929 1.82894 A5 1.92577 -0.00086 -0.00139 -0.00585 -0.00719 1.91859 A6 1.96531 -0.00033 -0.00048 0.00420 0.00371 1.96902 A7 2.02708 -0.00310 -0.00139 0.01508 0.01366 2.04074 A8 1.81517 -0.00019 0.00137 -0.00116 0.00018 1.81535 A9 1.89154 0.00126 0.00313 -0.00344 -0.00035 1.89119 A10 2.15089 0.00227 -0.00091 -0.00021 -0.00249 2.14840 A11 2.01298 -0.00501 -0.00134 0.00879 0.00609 2.01907 A12 2.11918 0.00273 0.00227 -0.00712 -0.00620 2.11298 A13 2.01490 0.00172 0.00131 0.02333 0.02455 2.03945 A14 1.89540 -0.00028 -0.00137 0.00285 0.00118 1.89658 A15 1.87261 -0.00081 0.00060 -0.02165 -0.02093 1.85167 A16 1.93586 -0.00121 -0.00196 0.00611 0.00390 1.93976 A17 1.88645 0.00022 0.00079 -0.01153 -0.01054 1.87590 A18 1.85058 0.00027 0.00070 -0.00226 -0.00158 1.84900 A19 1.92777 -0.00084 -0.00104 -0.00982 -0.01084 1.91693 A20 1.94862 0.00090 0.00196 0.00463 0.00657 1.95519 A21 1.89484 -0.00026 -0.00110 0.00601 0.00494 1.89978 A22 1.92351 0.00003 0.00022 -0.00103 -0.00080 1.92271 A23 1.87830 0.00032 -0.00041 0.00920 0.00881 1.88711 A24 1.88878 -0.00015 0.00028 -0.00864 -0.00837 1.88040 A25 1.93926 0.00038 0.00030 0.00415 0.00443 1.94369 A26 1.93943 0.00003 -0.00004 0.00392 0.00387 1.94329 A27 1.93716 0.00010 0.00006 -0.00296 -0.00290 1.93426 A28 1.88619 -0.00026 -0.00033 0.00216 0.00180 1.88799 A29 1.88160 -0.00023 0.00000 -0.00563 -0.00563 1.87597 A30 1.87772 -0.00005 -0.00001 -0.00196 -0.00197 1.87575 A31 1.93674 -0.00022 -0.00026 -0.00418 -0.00443 1.93231 A32 1.93223 0.00023 0.00012 0.00635 0.00647 1.93870 A33 1.96546 -0.00040 -0.00026 0.00245 0.00218 1.96764 A34 1.87813 -0.00003 -0.00017 -0.00218 -0.00234 1.87580 A35 1.87033 0.00030 0.00033 -0.00137 -0.00103 1.86930 A36 1.87723 0.00015 0.00025 -0.00144 -0.00121 1.87602 A37 1.83303 0.00130 0.00225 -0.02903 -0.02678 1.80625 D1 -0.82125 -0.00113 -0.02396 0.01654 -0.00738 -0.82863 D2 -3.02161 0.00109 -0.02060 0.00690 -0.01371 -3.03533 D3 1.14564 0.00030 -0.02329 0.01259 -0.01069 1.13495 D4 -2.87468 -0.00097 -0.02019 0.02276 0.00259 -2.87209 D5 1.20814 0.00125 -0.01683 0.01312 -0.00374 1.20440 D6 -0.90780 0.00046 -0.01952 0.01881 -0.00072 -0.90851 D7 0.66951 0.00081 0.06676 -0.10378 -0.03700 0.63251 D8 -2.48998 0.00007 0.07193 -0.01221 0.05975 -2.43023 D9 2.80591 0.00016 0.06317 -0.10778 -0.04465 2.76127 D10 -0.35357 -0.00058 0.06834 -0.01621 0.05210 -0.30147 D11 -1.40086 -0.00013 0.06725 -0.10449 -0.03724 -1.43810 D12 1.72284 -0.00087 0.07242 -0.01292 0.05951 1.78235 D13 -2.79155 -0.00001 -0.02759 -0.05903 -0.08657 -2.87812 D14 1.30548 0.00055 -0.02482 -0.08699 -0.11184 1.19363 D15 -0.68768 0.00078 -0.02526 -0.07475 -0.10008 -0.78777 D16 1.40198 -0.00138 -0.02387 -0.05451 -0.07830 1.32369 D17 -0.78417 -0.00082 -0.02110 -0.08247 -0.10358 -0.88775 D18 -2.77733 -0.00059 -0.02155 -0.07023 -0.09181 -2.86914 D19 -0.63229 -0.00013 -0.02700 -0.05987 -0.08681 -0.71910 D20 -2.81845 0.00043 -0.02423 -0.08783 -0.11208 -2.93053 D21 1.47158 0.00066 -0.02468 -0.07559 -0.10032 1.37126 D22 -3.11889 0.00044 -0.00838 -0.01920 -0.02746 3.13683 D23 0.00517 -0.00029 -0.00330 0.07061 0.06719 0.07236 D24 -2.87371 0.00016 -0.00819 -0.16094 -0.16919 -3.04290 D25 1.26267 0.00011 -0.00911 -0.15585 -0.16500 1.09767 D26 -0.81810 -0.00008 -0.00994 -0.15184 -0.16185 -0.97994 D27 -0.70858 0.00013 -0.01066 -0.13373 -0.14434 -0.85292 D28 -2.85539 0.00007 -0.01158 -0.12863 -0.14015 -2.99553 D29 1.34704 -0.00012 -0.01241 -0.12463 -0.13699 1.21004 D30 1.31315 -0.00008 -0.01043 -0.13982 -0.15025 1.16290 D31 -0.83366 -0.00014 -0.01135 -0.13472 -0.14605 -0.97971 D32 -2.91442 -0.00033 -0.01218 -0.13072 -0.14290 -3.05732 D33 1.06777 -0.00042 -0.00616 -0.01737 -0.02355 1.04422 D34 -3.11454 -0.00047 -0.00640 -0.00920 -0.01561 -3.13015 D35 -1.02578 -0.00044 -0.00640 -0.01104 -0.01746 -1.04324 D36 -3.05405 0.00016 -0.00423 -0.01900 -0.02323 -3.07728 D37 -0.95318 0.00011 -0.00447 -0.01083 -0.01529 -0.96847 D38 1.13558 0.00013 -0.00447 -0.01268 -0.01714 1.11845 D39 -0.99797 0.00018 -0.00401 -0.02458 -0.02859 -1.02657 D40 1.10290 0.00013 -0.00426 -0.01641 -0.02065 1.08224 D41 -3.09152 0.00015 -0.00425 -0.01825 -0.02250 -3.11402 D42 -3.11663 -0.00014 -0.00104 -0.11130 -0.11233 3.05422 D43 1.08227 -0.00011 -0.00074 -0.11000 -0.11073 0.97154 D44 -1.02001 -0.00019 -0.00097 -0.11431 -0.11528 -1.13529 D45 1.01732 0.00029 -0.00124 -0.10120 -0.10243 0.91489 D46 -1.06696 0.00033 -0.00094 -0.09990 -0.10083 -1.16780 D47 3.11394 0.00025 -0.00117 -0.10422 -0.10538 3.00856 D48 -1.03228 -0.00002 -0.00103 -0.10665 -0.10769 -1.13997 D49 -3.11657 0.00001 -0.00073 -0.10535 -0.10609 3.06053 D50 1.06434 -0.00007 -0.00096 -0.10966 -0.11064 0.95370 Item Value Threshold Converged? Maximum Force 0.008082 0.002500 NO RMS Force 0.001496 0.001667 YES Maximum Displacement 0.538355 0.010000 NO RMS Displacement 0.157868 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476725 0.000000 3 C 2.380240 1.527466 0.000000 4 O 2.707625 2.418081 1.217696 0.000000 5 C 2.468571 1.537887 2.612611 3.723368 0.000000 6 C 3.875648 2.626003 3.376917 4.576150 1.544403 7 C 4.979414 3.941254 4.678486 5.891677 2.520615 8 C 4.372503 3.172706 4.116772 5.188604 2.556902 9 O 3.506703 2.431127 1.341855 2.229267 2.836599 10 H 1.018449 2.042443 2.445382 2.295470 3.346710 11 H 1.017999 2.053258 3.270805 3.634693 2.736570 12 H 2.163999 1.109644 2.094097 2.822385 2.161318 13 H 2.768808 2.155583 2.794079 3.850136 1.096416 14 H 2.545215 2.124194 3.488048 4.474468 1.099752 15 H 4.246876 2.845804 3.074621 4.256736 2.163829 16 H 5.145358 4.203767 4.717904 5.903877 2.776863 17 H 5.943274 4.791232 5.423396 6.638417 3.488595 18 H 5.053337 4.251879 5.251361 6.429817 2.769068 19 H 5.452385 4.196076 4.971235 6.051811 3.508831 20 H 4.385429 3.476803 4.700360 5.722489 2.785839 21 H 4.152345 2.929599 3.743335 4.665966 2.883831 22 H 4.133941 3.230420 1.840148 2.202712 3.801657 6 7 8 9 10 6 C 0.000000 7 C 1.535865 0.000000 8 C 1.539334 2.521566 0.000000 9 O 3.145427 4.244065 4.158668 0.000000 10 H 4.642286 5.862514 5.027413 3.738222 0.000000 11 H 4.079183 5.098185 4.322736 4.363565 1.643058 12 H 2.739702 4.206491 2.721912 2.970139 2.473346 13 H 2.192871 2.691720 3.507888 2.775381 3.647491 14 H 2.148268 2.779445 2.735093 3.904326 3.520129 15 H 1.096636 2.146935 2.144955 2.490653 4.865020 16 H 2.188425 1.096788 3.486893 4.110668 6.030216 17 H 2.188298 1.096995 2.745678 4.856953 6.779649 18 H 2.183118 1.098750 2.807618 5.033840 6.007610 19 H 2.183444 2.713404 1.096983 4.805147 6.087652 20 H 2.188476 2.835144 1.097538 4.938720 5.108834 21 H 2.208976 3.494277 1.097374 3.974197 4.611603 22 H 4.100213 5.159061 5.055287 0.984489 4.167564 11 12 13 14 15 11 H 0.000000 12 H 2.408584 0.000000 13 H 3.211495 3.055718 0.000000 14 H 2.398888 2.567158 1.753245 0.000000 15 H 4.658967 2.956522 2.576163 3.052159 0.000000 16 H 5.403614 4.703746 2.495562 3.177440 2.491968 17 H 6.053527 4.892919 3.729398 3.770945 2.512340 18 H 4.971807 4.507533 2.986034 2.577822 3.069661 19 H 5.419117 3.720631 4.343892 3.721392 2.522467 20 H 4.087827 3.042200 3.761525 2.508734 3.068679 21 H 4.148075 2.156463 3.910182 3.170908 2.484119 22 H 5.062093 3.712091 3.663861 4.852818 3.351203 16 17 18 19 20 16 H 0.000000 17 H 1.776762 0.000000 18 H 1.770415 1.770437 0.000000 19 H 3.724996 2.477910 3.084499 0.000000 20 H 3.847977 3.165931 2.678989 1.769479 0.000000 21 H 4.355295 3.737966 3.845161 1.765120 1.769937 22 H 4.951708 5.710216 5.987041 5.643756 5.872554 21 22 21 H 0.000000 22 H 4.775386 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.548357 1.740265 -0.532915 2 6 0 0.746939 0.677730 0.106981 3 6 0 1.671613 -0.537385 0.147278 4 8 0 2.870637 -0.454271 0.342769 5 6 0 -0.590052 0.511148 -0.634505 6 6 0 -1.695516 -0.286664 0.091185 7 6 0 -2.900595 -0.474615 -0.842272 8 6 0 -2.137799 0.396987 1.397537 9 8 0 1.097142 -1.715182 -0.141429 10 1 0 2.465715 1.763149 -0.091135 11 1 0 1.105917 2.642410 -0.369503 12 1 0 0.530536 0.886215 1.175164 13 1 0 -0.390277 0.095137 -1.629067 14 1 0 -0.973469 1.527890 -0.803856 15 1 0 -1.305491 -1.278724 0.348686 16 1 0 -2.620060 -1.018733 -1.752317 17 1 0 -3.706778 -1.029460 -0.346681 18 1 0 -3.310384 0.496817 -1.151540 19 1 0 -2.982219 -0.138300 1.848971 20 1 0 -2.462630 1.428925 1.212665 21 1 0 -1.339094 0.432340 2.149236 22 1 0 1.839964 -2.357106 -0.068169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5512547 0.9304034 0.8200848 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.5522349764 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.672695397 A.U. after 14 cycles Convg = 0.7541D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008913322 RMS 0.001864186 Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.68D+00 RLast= 6.53D-01 DXMaxT set to 4.46D-01 Eigenvalues --- 0.00038 0.00171 0.00236 0.00329 0.00499 Eigenvalues --- 0.00835 0.03000 0.03536 0.03912 0.04142 Eigenvalues --- 0.04516 0.04545 0.04683 0.04848 0.05077 Eigenvalues --- 0.05276 0.05345 0.05433 0.05449 0.05535 Eigenvalues --- 0.07387 0.09124 0.12874 0.15774 0.15995 Eigenvalues --- 0.16002 0.16007 0.16021 0.16042 0.16084 Eigenvalues --- 0.16225 0.16485 0.17648 0.17827 0.18585 Eigenvalues --- 0.20984 0.25076 0.26346 0.27209 0.27706 Eigenvalues --- 0.28179 0.29280 0.33480 0.34236 0.34363 Eigenvalues --- 0.34425 0.34535 0.34555 0.34616 0.34636 Eigenvalues --- 0.34708 0.34758 0.35650 0.35808 0.40255 Eigenvalues --- 0.43875 0.44117 0.61760 0.99403 8.66979 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.689 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06102876 RMS(Int)= 0.00115516 Iteration 2 RMS(Cart)= 0.00186215 RMS(Int)= 0.00016339 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00016339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79061 -0.00418 0.00000 -0.01316 -0.01316 2.77744 R2 1.92459 -0.00028 0.00000 -0.00084 -0.00084 1.92375 R3 1.92374 0.00025 0.00000 -0.00077 -0.00077 1.92297 R4 2.88649 0.00035 0.00000 -0.00348 -0.00348 2.88301 R5 2.90619 -0.00029 0.00000 0.00120 0.00120 2.90738 R6 2.09692 -0.00162 0.00000 -0.00132 -0.00132 2.09560 R7 2.30111 -0.00429 0.00000 -0.01206 -0.01206 2.28905 R8 2.53574 0.00891 0.00000 0.03087 0.03087 2.56661 R9 2.91850 -0.00066 0.00000 0.00038 0.00038 2.91888 R10 2.07193 -0.00031 0.00000 -0.00188 -0.00188 2.07004 R11 2.07823 0.00038 0.00000 -0.00017 -0.00017 2.07806 R12 2.90236 0.00002 0.00000 0.00013 0.00013 2.90250 R13 2.90892 -0.00014 0.00000 0.00056 0.00056 2.90948 R14 2.07234 0.00023 0.00000 -0.00025 -0.00025 2.07209 R15 2.07263 -0.00032 0.00000 -0.00101 -0.00101 2.07162 R16 2.07302 -0.00054 0.00000 -0.00077 -0.00077 2.07225 R17 2.07634 -0.00023 0.00000 -0.00073 -0.00073 2.07561 R18 2.07300 -0.00040 0.00000 -0.00082 -0.00082 2.07218 R19 2.07405 0.00057 0.00000 -0.00010 -0.00010 2.07395 R20 2.07374 -0.00106 0.00000 -0.00100 -0.00100 2.07273 R21 1.86041 -0.00583 0.00000 -0.02259 -0.02259 1.83783 A1 1.89340 0.00042 0.00000 0.00841 0.00840 1.90179 A2 1.90944 -0.00098 0.00000 0.00005 0.00004 1.90948 A3 1.87752 0.00023 0.00000 0.00135 0.00133 1.87884 A4 1.82894 0.00429 0.00000 0.00933 0.00933 1.83827 A5 1.91859 -0.00093 0.00000 0.00190 0.00193 1.92052 A6 1.96902 -0.00122 0.00000 -0.00316 -0.00318 1.96584 A7 2.04074 -0.00460 0.00000 -0.01249 -0.01249 2.02825 A8 1.81535 0.00058 0.00000 0.00280 0.00278 1.81814 A9 1.89119 0.00183 0.00000 0.00137 0.00137 1.89255 A10 2.14840 0.00076 0.00000 0.00435 0.00337 2.15178 A11 2.01907 -0.00422 0.00000 -0.00543 -0.00640 2.01266 A12 2.11298 0.00383 0.00000 0.00674 0.00577 2.11874 A13 2.03945 0.00176 0.00000 -0.01167 -0.01173 2.02772 A14 1.89658 -0.00061 0.00000 -0.00277 -0.00290 1.89368 A15 1.85167 0.00000 0.00000 0.01362 0.01366 1.86533 A16 1.93976 -0.00153 0.00000 -0.00558 -0.00568 1.93408 A17 1.87590 0.00006 0.00000 0.00758 0.00764 1.88354 A18 1.84900 0.00031 0.00000 0.00117 0.00119 1.85018 A19 1.91693 -0.00092 0.00000 0.00501 0.00502 1.92194 A20 1.95519 0.00144 0.00000 -0.00161 -0.00161 1.95358 A21 1.89978 -0.00060 0.00000 -0.00420 -0.00420 1.89558 A22 1.92271 -0.00027 0.00000 -0.00006 -0.00006 1.92265 A23 1.88711 0.00011 0.00000 -0.00661 -0.00660 1.88051 A24 1.88040 0.00022 0.00000 0.00718 0.00718 1.88759 A25 1.94369 0.00006 0.00000 -0.00282 -0.00282 1.94087 A26 1.94329 -0.00034 0.00000 -0.00319 -0.00319 1.94010 A27 1.93426 0.00029 0.00000 0.00217 0.00217 1.93643 A28 1.88799 -0.00018 0.00000 -0.00159 -0.00160 1.88639 A29 1.87597 0.00004 0.00000 0.00429 0.00430 1.88027 A30 1.87575 0.00013 0.00000 0.00144 0.00144 1.87719 A31 1.93231 -0.00000 0.00000 0.00265 0.00265 1.93497 A32 1.93870 -0.00010 0.00000 -0.00396 -0.00396 1.93474 A33 1.96764 -0.00039 0.00000 -0.00099 -0.00099 1.96665 A34 1.87580 0.00001 0.00000 0.00148 0.00148 1.87728 A35 1.86930 0.00011 0.00000 0.00002 0.00002 1.86932 A36 1.87602 0.00039 0.00000 0.00100 0.00100 1.87701 A37 1.80625 0.00668 0.00000 0.02398 0.02398 1.83023 D1 -0.82863 -0.00173 0.00000 -0.00308 -0.00307 -0.83170 D2 -3.03533 0.00166 0.00000 0.00499 0.00499 -3.03034 D3 1.13495 0.00081 0.00000 0.00402 0.00402 1.13898 D4 -2.87209 -0.00170 0.00000 -0.00948 -0.00948 -2.88157 D5 1.20440 0.00170 0.00000 -0.00141 -0.00142 1.20297 D6 -0.90851 0.00085 0.00000 -0.00238 -0.00239 -0.91090 D7 0.63251 0.00335 0.00000 0.06538 0.06539 0.69789 D8 -2.43023 -0.00206 0.00000 -0.01605 -0.01601 -2.44624 D9 2.76127 0.00254 0.00000 0.06710 0.06707 2.82834 D10 -0.30147 -0.00287 0.00000 -0.01433 -0.01433 -0.31580 D11 -1.43810 0.00262 0.00000 0.06370 0.06368 -1.37443 D12 1.78235 -0.00279 0.00000 -0.01773 -0.01772 1.76462 D13 -2.87812 0.00006 0.00000 0.02887 0.02890 -2.84922 D14 1.19363 0.00130 0.00000 0.04832 0.04831 1.24195 D15 -0.78777 0.00123 0.00000 0.04153 0.04152 -0.74625 D16 1.32369 -0.00166 0.00000 0.02379 0.02382 1.34751 D17 -0.88775 -0.00042 0.00000 0.04324 0.04323 -0.84451 D18 -2.86914 -0.00049 0.00000 0.03644 0.03644 -2.83271 D19 -0.71910 -0.00085 0.00000 0.02707 0.02709 -0.69201 D20 -2.93053 0.00039 0.00000 0.04652 0.04650 -2.88403 D21 1.37126 0.00032 0.00000 0.03972 0.03971 1.41096 D22 3.13683 0.00195 0.00000 0.02022 0.02026 -3.12610 D23 0.07236 -0.00320 0.00000 -0.05932 -0.05936 0.01301 D24 -3.04290 0.00106 0.00000 0.06538 0.06536 -2.97755 D25 1.09767 0.00107 0.00000 0.06300 0.06297 1.16063 D26 -0.97994 0.00030 0.00000 0.05781 0.05778 -0.92217 D27 -0.85292 0.00030 0.00000 0.04675 0.04678 -0.80614 D28 -2.99553 0.00032 0.00000 0.04436 0.04439 -2.95114 D29 1.21004 -0.00045 0.00000 0.03917 0.03920 1.24924 D30 1.16290 -0.00011 0.00000 0.04956 0.04956 1.21246 D31 -0.97971 -0.00010 0.00000 0.04717 0.04717 -0.93254 D32 -3.05732 -0.00087 0.00000 0.04198 0.04198 -3.01534 D33 1.04422 -0.00058 0.00000 0.00220 0.00220 1.04642 D34 -3.13015 -0.00100 0.00000 -0.00395 -0.00395 -3.13410 D35 -1.04324 -0.00086 0.00000 -0.00280 -0.00280 -1.04604 D36 -3.07728 0.00042 0.00000 0.00356 0.00356 -3.07372 D37 -0.96847 -0.00000 0.00000 -0.00260 -0.00259 -0.97106 D38 1.11845 0.00014 0.00000 -0.00144 -0.00144 1.11701 D39 -1.02657 0.00060 0.00000 0.00831 0.00831 -1.01826 D40 1.08224 0.00018 0.00000 0.00215 0.00216 1.08440 D41 -3.11402 0.00032 0.00000 0.00331 0.00331 -3.11072 D42 3.05422 -0.00006 0.00000 0.03529 0.03529 3.08951 D43 0.97154 -0.00001 0.00000 0.03427 0.03427 1.00581 D44 -1.13529 -0.00018 0.00000 0.03651 0.03650 -1.09879 D45 0.91489 0.00032 0.00000 0.03002 0.03002 0.94491 D46 -1.16780 0.00037 0.00000 0.02900 0.02900 -1.13879 D47 3.00856 0.00020 0.00000 0.03123 0.03123 3.03979 D48 -1.13997 0.00021 0.00000 0.03380 0.03380 -1.10617 D49 3.06053 0.00026 0.00000 0.03278 0.03278 3.09331 D50 0.95370 0.00008 0.00000 0.03501 0.03501 0.98871 Item Value Threshold Converged? Maximum Force 0.008913 0.002500 NO RMS Force 0.001864 0.001667 NO Maximum Displacement 0.236951 0.010000 NO RMS Displacement 0.061402 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469759 0.000000 3 C 2.381807 1.525625 0.000000 4 O 2.736033 2.413163 1.211315 0.000000 5 C 2.465118 1.538521 2.601526 3.718413 0.000000 6 C 3.861526 2.617201 3.365815 4.550170 1.544605 7 C 4.985066 3.935377 4.633079 5.843332 2.525272 8 C 4.358187 3.194487 4.167513 5.212885 2.555926 9 O 3.523299 2.438112 1.358192 2.241886 2.819989 10 H 1.018006 2.041821 2.457680 2.334662 3.346690 11 H 1.017592 2.046831 3.271765 3.657711 2.732197 12 H 2.155104 1.108946 2.094208 2.796014 2.162380 13 H 2.787444 2.153253 2.759938 3.841898 1.095420 14 H 2.540891 2.135083 3.483396 4.480536 1.099661 15 H 4.212615 2.806154 3.038637 4.193538 2.160797 16 H 5.150495 4.179904 4.631287 5.821390 2.780961 17 H 5.939907 4.778986 5.377241 6.578661 3.490328 18 H 5.081366 4.270988 5.226008 6.410881 2.777833 19 H 5.430778 4.199563 4.994712 6.041673 3.510090 20 H 4.414889 3.544670 4.781221 5.794517 2.795965 21 H 4.097911 2.934404 3.824822 4.708327 2.864883 22 H 4.164193 3.238181 1.862314 2.240703 3.777401 6 7 8 9 10 6 C 0.000000 7 C 1.535936 0.000000 8 C 1.539632 2.521813 0.000000 9 O 3.125465 4.155276 4.209344 0.000000 10 H 4.631926 5.864824 5.031832 3.768280 0.000000 11 H 4.056717 5.116770 4.279663 4.373641 1.643169 12 H 2.718620 4.201488 2.750241 2.970937 2.472016 13 H 2.188199 2.673212 3.500676 2.722919 3.660366 14 H 2.154124 2.816111 2.719497 3.890492 3.522066 15 H 1.096503 2.141966 2.150491 2.464691 4.827111 16 H 2.186058 1.096255 3.485339 3.965601 6.022072 17 H 2.185759 1.096586 2.744004 4.770417 6.773051 18 H 2.184460 1.098366 2.808781 4.957847 6.037165 19 H 2.185300 2.728949 1.096550 4.827718 6.076900 20 H 2.185844 2.818210 1.097487 4.995584 5.166549 21 H 2.208135 3.495129 1.096842 4.084620 4.583462 22 H 4.062243 5.041741 5.096234 0.972537 4.218689 11 12 13 14 15 11 H 0.000000 12 H 2.399566 0.000000 13 H 3.237529 3.050043 0.000000 14 H 2.399583 2.595945 1.753161 0.000000 15 H 4.612899 2.878060 2.582884 3.052469 0.000000 16 H 5.432441 4.675009 2.479952 3.222693 2.480402 17 H 6.058507 4.875614 3.713227 3.801070 2.504514 18 H 5.021627 4.546026 2.958614 2.625762 3.066712 19 H 5.375083 3.716790 4.339877 3.722874 2.517885 20 H 4.096464 3.152913 3.749903 2.504201 3.071431 21 H 4.039510 2.156830 3.899248 3.114482 2.501904 22 H 5.084849 3.712595 3.604065 4.833446 3.301628 16 17 18 19 20 16 H 0.000000 17 H 1.774969 0.000000 18 H 1.772458 1.770733 0.000000 19 H 3.734916 2.492699 3.107319 0.000000 20 H 3.833574 3.142942 2.660993 1.770050 0.000000 21 H 4.353944 3.744077 3.840188 1.764358 1.770115 22 H 4.770530 5.588949 5.885659 5.650278 5.924680 21 22 21 H 0.000000 22 H 4.888351 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.549565 1.725687 -0.597552 2 6 0 0.757984 0.685213 0.074016 3 6 0 1.674164 -0.532311 0.150061 4 8 0 2.856549 -0.459831 0.403037 5 6 0 -0.579378 0.484498 -0.659621 6 6 0 -1.680781 -0.263315 0.123637 7 6 0 -2.858962 -0.592207 -0.805244 8 6 0 -2.172334 0.545079 1.338273 9 8 0 1.072759 -1.727292 -0.084498 10 1 0 2.470281 1.771319 -0.165654 11 1 0 1.101490 2.629664 -0.465085 12 1 0 0.543173 0.929982 1.134066 13 1 0 -0.379894 -0.008413 -1.617321 14 1 0 -0.960900 1.485625 -0.907493 15 1 0 -1.268202 -1.211409 0.488623 16 1 0 -2.540116 -1.226220 -1.640791 17 1 0 -3.655095 -1.117334 -0.264026 18 1 0 -3.293819 0.323822 -1.227378 19 1 0 -2.989330 0.022809 1.850301 20 1 0 -2.550840 1.527006 1.026777 21 1 0 -1.382957 0.715274 2.080554 22 1 0 1.780631 -2.386684 0.015236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5211630 0.9402295 0.8206419 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.6501554159 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673771525 A.U. after 12 cycles Convg = 0.8216D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003899028 RMS 0.000924836 Step number 14 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.61D-01 DXMaxT set to 6.31D-01 Eigenvalues --- 0.00043 0.00134 0.00237 0.00319 0.00498 Eigenvalues --- 0.00836 0.03047 0.03514 0.03902 0.04198 Eigenvalues --- 0.04485 0.04557 0.04691 0.04845 0.05078 Eigenvalues --- 0.05288 0.05379 0.05425 0.05441 0.05518 Eigenvalues --- 0.07405 0.09020 0.12771 0.15779 0.15985 Eigenvalues --- 0.15997 0.16006 0.16021 0.16036 0.16056 Eigenvalues --- 0.16185 0.16515 0.17784 0.17883 0.18606 Eigenvalues --- 0.21252 0.25523 0.25720 0.27038 0.27668 Eigenvalues --- 0.27830 0.29462 0.31450 0.34234 0.34328 Eigenvalues --- 0.34410 0.34534 0.34556 0.34610 0.34622 Eigenvalues --- 0.34636 0.34754 0.35039 0.35937 0.38558 Eigenvalues --- 0.43881 0.44051 0.61763 0.99331 8.27397 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.919 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.11796 -0.11796 Cosine: 0.919 > 0.500 Length: 1.086 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02989109 RMS(Int)= 0.00036714 Iteration 2 RMS(Cart)= 0.00049625 RMS(Int)= 0.00001987 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77744 -0.00052 -0.00155 -0.00250 -0.00405 2.77339 R2 1.92375 0.00015 -0.00010 -0.00031 -0.00041 1.92334 R3 1.92297 0.00031 -0.00009 -0.00051 -0.00060 1.92237 R4 2.88301 0.00089 -0.00041 -0.00250 -0.00291 2.88011 R5 2.90738 0.00015 0.00014 0.00201 0.00215 2.90953 R6 2.09560 -0.00116 -0.00016 -0.00003 -0.00019 2.09542 R7 2.28905 0.00237 -0.00142 -0.00132 -0.00274 2.28632 R8 2.56661 -0.00343 0.00364 0.00384 0.00749 2.57410 R9 2.91888 -0.00044 0.00005 -0.00048 -0.00043 2.91845 R10 2.07004 0.00027 -0.00022 0.00016 -0.00006 2.06998 R11 2.07806 0.00019 -0.00002 -0.00024 -0.00026 2.07780 R12 2.90250 0.00009 0.00002 0.00028 0.00029 2.90279 R13 2.90948 -0.00048 0.00007 0.00107 0.00114 2.91062 R14 2.07209 0.00019 -0.00003 -0.00038 -0.00041 2.07168 R15 2.07162 -0.00004 -0.00012 -0.00008 -0.00020 2.07143 R16 2.07225 -0.00021 -0.00009 -0.00017 -0.00026 2.07199 R17 2.07561 -0.00006 -0.00009 0.00012 0.00003 2.07564 R18 2.07218 -0.00012 -0.00010 -0.00001 -0.00010 2.07208 R19 2.07395 0.00058 -0.00001 -0.00018 -0.00019 2.07376 R20 2.07273 -0.00054 -0.00012 0.00009 -0.00003 2.07270 R21 1.83783 0.00390 -0.00266 -0.00314 -0.00580 1.83203 A1 1.90179 -0.00032 0.00099 0.00194 0.00293 1.90472 A2 1.90948 -0.00028 0.00000 0.00152 0.00151 1.91100 A3 1.87884 0.00009 0.00016 0.00194 0.00209 1.88093 A4 1.83827 0.00210 0.00110 0.00249 0.00359 1.84186 A5 1.92052 -0.00084 0.00023 -0.00033 -0.00010 1.92042 A6 1.96584 -0.00035 -0.00037 0.00150 0.00113 1.96697 A7 2.02825 -0.00182 -0.00147 -0.00129 -0.00276 2.02549 A8 1.81814 -0.00022 0.00033 -0.00184 -0.00151 1.81662 A9 1.89255 0.00112 0.00016 -0.00045 -0.00030 1.89226 A10 2.15178 0.00065 0.00040 0.00343 0.00371 2.15549 A11 2.01266 -0.00332 -0.00076 -0.00260 -0.00348 2.00919 A12 2.11874 0.00266 0.00068 -0.00082 -0.00025 2.11849 A13 2.02772 0.00260 -0.00138 0.00216 0.00077 2.02849 A14 1.89368 -0.00075 -0.00034 0.00016 -0.00020 1.89348 A15 1.86533 -0.00069 0.00161 -0.00063 0.00098 1.86631 A16 1.93408 -0.00135 -0.00067 -0.00139 -0.00208 1.93200 A17 1.88354 -0.00037 0.00090 0.00009 0.00099 1.88454 A18 1.85018 0.00043 0.00014 -0.00060 -0.00045 1.84973 A19 1.92194 -0.00100 0.00059 -0.00049 0.00010 1.92204 A20 1.95358 0.00127 -0.00019 -0.00042 -0.00061 1.95297 A21 1.89558 -0.00034 -0.00049 0.00038 -0.00011 1.89547 A22 1.92265 -0.00020 -0.00001 -0.00089 -0.00089 1.92176 A23 1.88051 0.00037 -0.00078 0.00132 0.00054 1.88105 A24 1.88759 -0.00013 0.00085 0.00020 0.00105 1.88864 A25 1.94087 0.00029 -0.00033 0.00014 -0.00020 1.94067 A26 1.94010 -0.00011 -0.00038 -0.00060 -0.00098 1.93912 A27 1.93643 0.00026 0.00026 0.00015 0.00041 1.93684 A28 1.88639 -0.00022 -0.00019 -0.00003 -0.00022 1.88617 A29 1.88027 -0.00021 0.00051 0.00063 0.00114 1.88141 A30 1.87719 -0.00004 0.00017 -0.00027 -0.00010 1.87709 A31 1.93497 -0.00023 0.00031 -0.00022 0.00009 1.93506 A32 1.93474 0.00019 -0.00047 -0.00002 -0.00049 1.93425 A33 1.96665 -0.00019 -0.00012 0.00184 0.00172 1.96837 A34 1.87728 -0.00007 0.00017 -0.00011 0.00007 1.87734 A35 1.86932 0.00017 0.00000 -0.00117 -0.00117 1.86815 A36 1.87701 0.00014 0.00012 -0.00043 -0.00031 1.87670 A37 1.83023 0.00198 0.00283 -0.00195 0.00088 1.83111 D1 -0.83170 -0.00065 -0.00036 0.01569 0.01534 -0.81636 D2 -3.03034 0.00072 0.00059 0.01585 0.01644 -3.01390 D3 1.13898 0.00012 0.00047 0.01565 0.01613 1.15510 D4 -2.88157 -0.00042 -0.00112 0.01137 0.01025 -2.87132 D5 1.20297 0.00095 -0.00017 0.01153 0.01136 1.21433 D6 -0.91090 0.00035 -0.00028 0.01133 0.01105 -0.89985 D7 0.69789 0.00090 0.00771 -0.04942 -0.04170 0.65619 D8 -2.44624 -0.00031 -0.00189 -0.04430 -0.04619 -2.49243 D9 2.82834 0.00025 0.00791 -0.04878 -0.04088 2.78746 D10 -0.31580 -0.00096 -0.00169 -0.04367 -0.04536 -0.36116 D11 -1.37443 0.00047 0.00751 -0.05137 -0.04386 -1.41829 D12 1.76462 -0.00074 -0.00209 -0.04626 -0.04835 1.71628 D13 -2.84922 0.00006 0.00341 0.02254 0.02596 -2.82327 D14 1.24195 0.00053 0.00570 0.02264 0.02834 1.27028 D15 -0.74625 0.00074 0.00490 0.02357 0.02847 -0.71778 D16 1.34751 -0.00078 0.00281 0.02043 0.02324 1.37075 D17 -0.84451 -0.00031 0.00510 0.02053 0.02562 -0.81889 D18 -2.83271 -0.00010 0.00430 0.02146 0.02575 -2.80695 D19 -0.69201 -0.00018 0.00320 0.02390 0.02710 -0.66491 D20 -2.88403 0.00029 0.00549 0.02400 0.02948 -2.85455 D21 1.41096 0.00050 0.00468 0.02493 0.02961 1.44057 D22 -3.12610 0.00059 0.00239 -0.00189 0.00050 -3.12560 D23 0.01301 -0.00060 -0.00700 0.00313 -0.00388 0.00913 D24 -2.97755 0.00040 0.00771 0.01606 0.02377 -2.95378 D25 1.16063 0.00048 0.00743 0.01784 0.02527 1.18590 D26 -0.92217 0.00008 0.00682 0.01760 0.02441 -0.89775 D27 -0.80614 0.00030 0.00552 0.01682 0.02234 -0.78380 D28 -2.95114 0.00037 0.00524 0.01860 0.02384 -2.92730 D29 1.24924 -0.00003 0.00462 0.01836 0.02298 1.27223 D30 1.21246 -0.00013 0.00585 0.01540 0.02124 1.23371 D31 -0.93254 -0.00006 0.00556 0.01718 0.02274 -0.90980 D32 -3.01534 -0.00046 0.00495 0.01694 0.02189 -2.99345 D33 1.04642 -0.00050 0.00026 -0.01469 -0.01444 1.03198 D34 -3.13410 -0.00066 -0.00047 -0.01505 -0.01552 3.13357 D35 -1.04604 -0.00060 -0.00033 -0.01569 -0.01602 -1.06205 D36 -3.07372 0.00030 0.00042 -0.01617 -0.01575 -3.08948 D37 -0.97106 0.00014 -0.00031 -0.01653 -0.01683 -0.98789 D38 1.11701 0.00019 -0.00017 -0.01716 -0.01733 1.09967 D39 -1.01826 0.00025 0.00098 -0.01566 -0.01468 -1.03294 D40 1.08440 0.00009 0.00025 -0.01601 -0.01575 1.06865 D41 -3.11072 0.00015 0.00039 -0.01665 -0.01626 -3.12697 D42 3.08951 -0.00017 0.00416 0.01979 0.02395 3.11346 D43 1.00581 -0.00006 0.00404 0.02008 0.02413 1.02994 D44 -1.09879 -0.00024 0.00431 0.01938 0.02369 -1.07510 D45 0.94491 0.00037 0.00354 0.02134 0.02488 0.96979 D46 -1.13879 0.00048 0.00342 0.02164 0.02506 -1.11373 D47 3.03979 0.00029 0.00368 0.02094 0.02462 3.06442 D48 -1.10617 0.00011 0.00399 0.02013 0.02412 -1.08205 D49 3.09331 0.00022 0.00387 0.02043 0.02430 3.11761 D50 0.98871 0.00003 0.00413 0.01973 0.02386 1.01257 Item Value Threshold Converged? Maximum Force 0.003899 0.002500 NO RMS Force 0.000925 0.001667 YES Maximum Displacement 0.106012 0.010000 NO RMS Displacement 0.029830 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467615 0.000000 3 C 2.382134 1.524086 0.000000 4 O 2.727273 2.412904 1.209866 0.000000 5 C 2.464240 1.539659 2.598951 3.711435 0.000000 6 C 3.856645 2.618600 3.376497 4.564001 1.544376 7 C 4.984594 3.934765 4.626044 5.834611 2.525299 8 C 4.349517 3.209830 4.205658 5.265000 2.555710 9 O 3.539127 2.437374 1.362154 2.244004 2.821809 10 H 1.017787 2.041794 2.455148 2.324822 3.346425 11 H 1.017274 2.045746 3.270615 3.650822 2.737438 12 H 2.153926 1.108846 2.091631 2.811565 2.163078 13 H 2.800579 2.154082 2.746990 3.816806 1.095388 14 H 2.530705 2.136716 3.478352 4.469449 1.099523 15 H 4.205484 2.797464 3.048214 4.207924 2.160354 16 H 5.144802 4.167005 4.604510 5.786238 2.774213 17 H 5.937509 4.777216 5.370878 6.574429 3.489736 18 H 5.091377 4.282713 5.227123 6.409258 2.785745 19 H 5.417909 4.204642 5.020606 6.083236 3.510329 20 H 4.428758 3.584368 4.831689 5.860241 2.805991 21 H 4.070240 2.942936 3.879039 4.783056 2.855441 22 H 4.176333 3.235502 1.864163 2.243752 3.773521 6 7 8 9 10 6 C 0.000000 7 C 1.536091 0.000000 8 C 1.540234 2.521648 0.000000 9 O 3.129237 4.139251 4.233242 0.000000 10 H 4.631406 5.864298 5.039104 3.777691 0.000000 11 H 4.047955 5.123993 4.253994 4.384152 1.643990 12 H 2.711003 4.198860 2.769593 2.947799 2.479003 13 H 2.186471 2.662408 3.497683 2.723117 3.665565 14 H 2.154568 2.827558 2.709876 3.891780 3.516829 15 H 1.096287 2.142348 2.151640 2.469810 4.820335 16 H 2.185976 1.096151 3.485637 3.935661 6.010354 17 H 2.185091 1.096450 2.750106 4.748107 6.771604 18 H 2.184904 1.098382 2.800484 4.950270 6.049041 19 H 2.185859 2.739629 1.096496 4.837184 6.075874 20 H 2.185945 2.805518 1.097385 5.025267 5.201166 21 H 2.209875 3.496747 1.096827 4.128916 4.577906 22 H 4.066836 5.020392 5.128725 0.969468 4.225842 11 12 13 14 15 11 H 0.000000 12 H 2.396093 0.000000 13 H 3.262450 3.047659 0.000000 14 H 2.401706 2.609768 1.752726 0.000000 15 H 4.596873 2.842666 2.589804 3.051399 0.000000 16 H 5.439466 4.658204 2.461858 3.228304 2.486089 17 H 6.061582 4.870197 3.701243 3.813586 2.498203 18 H 5.043952 4.563044 2.953630 2.647519 3.067278 19 H 5.347419 3.716682 4.338370 3.722284 2.510177 20 H 4.099850 3.215959 3.747676 2.506386 3.072225 21 H 3.978296 2.167101 3.894708 3.082591 2.513194 22 H 5.092142 3.694139 3.592092 4.828319 3.311557 16 17 18 19 20 16 H 0.000000 17 H 1.774630 0.000000 18 H 1.773124 1.770568 0.000000 19 H 3.746626 2.511126 3.112061 0.000000 20 H 3.820314 3.135258 2.637785 1.769967 0.000000 21 H 4.356880 3.755339 3.829419 1.763538 1.769816 22 H 4.730106 5.563278 5.870816 5.669409 5.960455 21 22 21 H 0.000000 22 H 4.948749 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.541405 1.727680 -0.598011 2 6 0 0.760043 0.682445 0.073444 3 6 0 1.682749 -0.527834 0.155141 4 8 0 2.870948 -0.448456 0.368821 5 6 0 -0.574729 0.466637 -0.663006 6 6 0 -1.682917 -0.258653 0.131332 7 6 0 -2.841581 -0.637364 -0.803359 8 6 0 -2.204339 0.596458 1.301472 9 8 0 1.073015 -1.732835 -0.022796 10 1 0 2.466695 1.775002 -0.176716 11 1 0 1.091087 2.629397 -0.460287 12 1 0 0.540356 0.926270 1.132608 13 1 0 -0.371272 -0.052543 -1.605838 14 1 0 -0.951849 1.461490 -0.940494 15 1 0 -1.268138 -1.186188 0.543015 16 1 0 -2.499201 -1.290521 -1.614353 17 1 0 -3.634736 -1.161109 -0.256735 18 1 0 -3.288014 0.257083 -1.258447 19 1 0 -3.009212 0.077951 1.835920 20 1 0 -2.608580 1.549800 0.938179 21 1 0 -1.425738 0.827321 2.038704 22 1 0 1.781701 -2.387520 0.072173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5253380 0.9402767 0.8159013 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.4807052462 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673828386 A.U. after 12 cycles Convg = 0.3990D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006667993 RMS 0.001162810 Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.80D-01 DXMaxT set to 6.31D-01 Eigenvalues --- 0.00039 0.00110 0.00263 0.00313 0.00487 Eigenvalues --- 0.00836 0.03070 0.03530 0.03870 0.04072 Eigenvalues --- 0.04445 0.04542 0.04689 0.04844 0.05066 Eigenvalues --- 0.05278 0.05385 0.05428 0.05442 0.05532 Eigenvalues --- 0.07413 0.09066 0.12750 0.15793 0.15930 Eigenvalues --- 0.16001 0.16015 0.16020 0.16035 0.16109 Eigenvalues --- 0.16184 0.16528 0.17681 0.17939 0.18528 Eigenvalues --- 0.21871 0.22853 0.26065 0.27112 0.27597 Eigenvalues --- 0.27742 0.29314 0.31620 0.34235 0.34300 Eigenvalues --- 0.34415 0.34535 0.34555 0.34606 0.34625 Eigenvalues --- 0.34706 0.34755 0.34932 0.36181 0.38412 Eigenvalues --- 0.43890 0.44047 0.61820 0.99228 6.82831 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.35985 -0.11024 -0.05881 -0.09239 -0.09840 Cosine: 0.911 > 0.670 Length: 1.328 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02570035 RMS(Int)= 0.00065203 Iteration 2 RMS(Cart)= 0.00088944 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77339 0.00020 -0.00187 -0.00092 -0.00279 2.77060 R2 1.92334 0.00021 -0.00032 -0.00014 -0.00046 1.92288 R3 1.92237 0.00042 -0.00034 -0.00027 -0.00061 1.92176 R4 2.88011 0.00147 -0.00138 -0.00095 -0.00232 2.87778 R5 2.90953 -0.00009 0.00132 0.00132 0.00265 2.91218 R6 2.09542 -0.00071 0.00023 0.00036 0.00059 2.09601 R7 2.28632 0.00403 -0.00117 0.00006 -0.00111 2.28521 R8 2.57410 -0.00575 0.00314 0.00102 0.00416 2.57825 R9 2.91845 -0.00041 -0.00007 -0.00046 -0.00053 2.91792 R10 2.06998 0.00030 0.00004 0.00018 0.00022 2.07021 R11 2.07780 0.00014 -0.00015 -0.00002 -0.00017 2.07763 R12 2.90279 -0.00000 -0.00000 -0.00006 -0.00006 2.90273 R13 2.91062 -0.00095 0.00086 -0.00019 0.00067 2.91129 R14 2.07168 0.00037 -0.00039 -0.00025 -0.00064 2.07104 R15 2.07143 0.00001 -0.00005 0.00010 0.00004 2.07147 R16 2.07199 -0.00009 -0.00012 0.00013 0.00001 2.07200 R17 2.07564 -0.00012 0.00007 -0.00009 -0.00002 2.07562 R18 2.07208 -0.00005 -0.00001 0.00025 0.00023 2.07231 R19 2.07376 0.00057 -0.00018 -0.00011 -0.00029 2.07347 R20 2.07270 -0.00042 0.00004 0.00003 0.00008 2.07278 R21 1.83203 0.00667 -0.00252 0.00015 -0.00237 1.82966 A1 1.90472 -0.00038 0.00149 0.00152 0.00300 1.90772 A2 1.91100 -0.00024 0.00078 0.00119 0.00196 1.91296 A3 1.88093 0.00008 0.00161 0.00110 0.00269 1.88362 A4 1.84186 0.00208 0.00243 0.00117 0.00360 1.84546 A5 1.92042 -0.00066 -0.00030 -0.00133 -0.00162 1.91879 A6 1.96697 -0.00034 0.00054 0.00095 0.00148 1.96845 A7 2.02549 -0.00194 -0.00087 -0.00023 -0.00111 2.02438 A8 1.81662 -0.00014 -0.00044 0.00049 0.00004 1.81666 A9 1.89226 0.00098 -0.00125 -0.00084 -0.00209 1.89016 A10 2.15549 0.00078 0.00211 0.00324 0.00526 2.16075 A11 2.00919 -0.00336 -0.00108 -0.00199 -0.00316 2.00603 A12 2.11849 0.00257 -0.00087 -0.00129 -0.00224 2.11624 A13 2.02849 0.00173 0.00144 0.00325 0.00468 2.03317 A14 1.89348 -0.00048 0.00005 -0.00043 -0.00040 1.89309 A15 1.86631 -0.00056 -0.00050 -0.00241 -0.00292 1.86340 A16 1.93200 -0.00098 -0.00053 0.00005 -0.00050 1.93149 A17 1.88454 -0.00008 -0.00011 -0.00054 -0.00064 1.88390 A18 1.84973 0.00028 -0.00049 -0.00030 -0.00079 1.84894 A19 1.92204 -0.00074 -0.00031 0.00007 -0.00024 1.92180 A20 1.95297 0.00094 -0.00026 0.00077 0.00051 1.95349 A21 1.89547 -0.00026 0.00035 0.00097 0.00132 1.89680 A22 1.92176 -0.00006 -0.00059 -0.00096 -0.00155 1.92021 A23 1.88105 0.00024 0.00041 0.00043 0.00085 1.88189 A24 1.88864 -0.00014 0.00045 -0.00129 -0.00084 1.88779 A25 1.94067 0.00031 -0.00006 0.00023 0.00017 1.94084 A26 1.93912 0.00001 -0.00039 0.00010 -0.00029 1.93884 A27 1.93684 0.00019 0.00011 -0.00024 -0.00013 1.93671 A28 1.88617 -0.00025 0.00001 0.00000 0.00001 1.88618 A29 1.88141 -0.00024 0.00041 -0.00002 0.00038 1.88179 A30 1.87709 -0.00004 -0.00005 -0.00009 -0.00014 1.87695 A31 1.93506 -0.00018 -0.00003 0.00008 0.00005 1.93511 A32 1.93425 0.00017 0.00001 0.00002 0.00003 1.93428 A33 1.96837 -0.00057 0.00091 0.00019 0.00110 1.96947 A34 1.87734 -0.00004 0.00002 0.00011 0.00013 1.87747 A35 1.86815 0.00037 -0.00077 -0.00033 -0.00110 1.86705 A36 1.87670 0.00028 -0.00021 -0.00008 -0.00028 1.87642 A37 1.83111 0.00177 0.00017 -0.00217 -0.00199 1.82911 D1 -0.81636 -0.00072 0.01421 0.01063 0.02484 -0.79152 D2 -3.01390 0.00070 0.01388 0.01095 0.02484 -2.98906 D3 1.15510 0.00014 0.01533 0.01233 0.02766 1.18277 D4 -2.87132 -0.00046 0.01097 0.00772 0.01868 -2.85263 D5 1.21433 0.00097 0.01065 0.00805 0.01869 1.23302 D6 -0.89985 0.00041 0.01209 0.00942 0.02151 -0.87834 D7 0.65619 0.00087 -0.03601 -0.02986 -0.06586 0.59034 D8 -2.49243 -0.00036 -0.04183 -0.03618 -0.07801 -2.57044 D9 2.78746 0.00035 -0.03512 -0.03083 -0.06594 2.72152 D10 -0.36116 -0.00088 -0.04094 -0.03715 -0.07809 -0.43925 D11 -1.41829 0.00040 -0.03748 -0.03166 -0.06913 -1.48742 D12 1.71628 -0.00083 -0.04330 -0.03798 -0.08129 1.63499 D13 -2.82327 0.00007 0.01254 0.01286 0.02540 -2.79786 D14 1.27028 0.00048 0.01217 0.01067 0.02284 1.29312 D15 -0.71778 0.00067 0.01297 0.01244 0.02540 -0.69238 D16 1.37075 -0.00080 0.01019 0.01250 0.02270 1.39345 D17 -0.81889 -0.00038 0.00982 0.01032 0.02014 -0.79875 D18 -2.80695 -0.00020 0.01062 0.01209 0.02270 -2.78425 D19 -0.66491 -0.00013 0.01219 0.01263 0.02482 -0.64009 D20 -2.85455 0.00028 0.01182 0.01044 0.02226 -2.83229 D21 1.44057 0.00047 0.01261 0.01221 0.02482 1.46540 D22 -3.12560 0.00071 0.00379 0.00387 0.00763 -3.11797 D23 0.00913 -0.00050 -0.00189 -0.00229 -0.00415 0.00498 D24 -2.95378 0.00033 -0.00370 -0.00773 -0.01144 -2.96521 D25 1.18590 0.00028 -0.00254 -0.00709 -0.00963 1.17627 D26 -0.89775 0.00004 -0.00317 -0.00659 -0.00977 -0.90752 D27 -0.78380 0.00021 -0.00299 -0.00569 -0.00868 -0.79247 D28 -2.92730 0.00016 -0.00183 -0.00505 -0.00688 -2.93418 D29 1.27223 -0.00008 -0.00246 -0.00456 -0.00701 1.26522 D30 1.23371 -0.00003 -0.00392 -0.00634 -0.01026 1.22344 D31 -0.90980 -0.00008 -0.00276 -0.00570 -0.00846 -0.91826 D32 -2.99345 -0.00032 -0.00339 -0.00520 -0.00859 -3.00205 D33 1.03198 -0.00037 -0.00635 0.00444 -0.00191 1.03007 D34 3.13357 -0.00048 -0.00664 0.00467 -0.00197 3.13159 D35 -1.06205 -0.00040 -0.00689 0.00447 -0.00242 -1.06448 D36 -3.08948 0.00027 -0.00729 0.00481 -0.00248 -3.09196 D37 -0.98789 0.00017 -0.00759 0.00504 -0.00255 -0.99044 D38 1.09967 0.00025 -0.00784 0.00484 -0.00300 1.09668 D39 -1.03294 0.00021 -0.00684 0.00298 -0.00387 -1.03680 D40 1.06865 0.00011 -0.00714 0.00321 -0.00393 1.06472 D41 -3.12697 0.00019 -0.00739 0.00301 -0.00438 -3.13135 D42 3.11346 -0.00009 -0.00354 -0.00534 -0.00888 3.10458 D43 1.02994 -0.00004 -0.00355 -0.00554 -0.00909 1.02085 D44 -1.07510 -0.00013 -0.00392 -0.00558 -0.00950 -1.08460 D45 0.96979 0.00025 -0.00254 -0.00528 -0.00782 0.96197 D46 -1.11373 0.00030 -0.00255 -0.00548 -0.00803 -1.12176 D47 3.06442 0.00021 -0.00292 -0.00553 -0.00845 3.05597 D48 -1.08205 0.00008 -0.00296 -0.00451 -0.00748 -1.08953 D49 3.11761 0.00012 -0.00298 -0.00471 -0.00769 3.10992 D50 1.01257 0.00004 -0.00335 -0.00475 -0.00810 1.00447 Item Value Threshold Converged? Maximum Force 0.006668 0.002500 NO RMS Force 0.001163 0.001667 YES Maximum Displacement 0.147563 0.010000 NO RMS Displacement 0.025842 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466137 0.000000 3 C 2.383226 1.522856 0.000000 4 O 2.714785 2.414634 1.209280 0.000000 5 C 2.462805 1.541059 2.598202 3.703042 0.000000 6 C 3.853291 2.623359 3.392581 4.585825 1.544096 7 C 4.980568 3.939012 4.642154 5.846980 2.524833 8 C 4.334172 3.210552 4.220183 5.299041 2.556213 9 O 3.562053 2.435685 1.364353 2.244046 2.835294 10 H 1.017544 2.042381 2.449682 2.308566 3.345274 11 H 1.016949 2.045548 3.269300 3.640669 2.745709 12 H 2.153898 1.109158 2.090829 2.840091 2.162961 13 H 2.810130 2.155103 2.738397 3.785970 1.095507 14 H 2.516963 2.135659 3.472757 4.453082 1.099436 15 H 4.213290 2.808246 3.076555 4.248629 2.160842 16 H 5.148369 4.173373 4.621416 5.791010 2.773028 17 H 5.933123 4.782090 5.391510 6.598700 3.489174 18 H 5.080035 4.283565 5.236832 6.410569 2.786298 19 H 5.406112 4.209789 5.045119 6.132542 3.510655 20 H 4.396557 3.574238 4.832954 5.873697 2.802582 21 H 4.062407 2.948748 3.895479 4.830249 2.861330 22 H 4.194035 3.232190 1.863813 2.241200 3.780650 6 7 8 9 10 6 C 0.000000 7 C 1.536060 0.000000 8 C 1.540586 2.520545 0.000000 9 O 3.136218 4.167885 4.219717 0.000000 10 H 4.634329 5.863869 5.037268 3.786275 0.000000 11 H 4.042901 5.121197 4.229865 4.398917 1.645139 12 H 2.707553 4.195688 2.765768 2.909705 2.491358 13 H 2.185948 2.664824 3.498599 2.754257 3.665208 14 H 2.153780 2.821322 2.713489 3.904469 3.508200 15 H 1.095948 2.142706 2.151071 2.472566 4.833803 16 H 2.186087 1.096173 3.485079 3.981763 6.013115 17 H 2.184861 1.096455 2.749446 4.769804 6.773035 18 H 2.184780 1.098373 2.797471 4.979704 6.041452 19 H 2.186296 2.734790 1.096620 4.827976 6.079178 20 H 2.186162 2.807902 1.097234 5.013362 5.182557 21 H 2.210994 3.496165 1.096867 4.098724 4.585633 22 H 4.077724 5.049393 5.124793 0.968212 4.229563 11 12 13 14 15 11 H 0.000000 12 H 2.390862 0.000000 13 H 3.287254 3.045378 0.000000 14 H 2.404794 2.617669 1.752227 0.000000 15 H 4.598732 2.839446 2.587367 3.051608 0.000000 16 H 5.446980 4.656172 2.462604 3.219016 2.488225 17 H 6.054673 4.866133 3.702257 3.809027 2.497036 18 H 5.036568 4.559911 2.960636 2.640974 3.067371 19 H 5.323480 3.716373 4.338443 3.722619 2.512510 20 H 4.060013 3.205891 3.747930 2.505586 3.071540 21 H 3.958828 2.168517 3.898825 3.096229 2.510692 22 H 5.102124 3.663928 3.607803 4.833924 3.324617 16 17 18 19 20 16 H 0.000000 17 H 1.774660 0.000000 18 H 1.773384 1.770474 0.000000 19 H 3.743658 2.506264 3.102652 0.000000 20 H 3.821550 3.140792 2.638386 1.770029 0.000000 21 H 4.357265 3.752486 3.828867 1.762953 1.769542 22 H 4.772814 5.590614 5.898243 5.673517 5.953890 21 22 21 H 0.000000 22 H 4.930607 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.526255 1.746168 -0.559237 2 6 0 0.759328 0.676020 0.085870 3 6 0 1.693532 -0.525298 0.142353 4 8 0 2.890203 -0.440374 0.294425 5 6 0 -0.572467 0.461339 -0.659178 6 6 0 -1.689017 -0.265444 0.121420 7 6 0 -2.846059 -0.624350 -0.822995 8 6 0 -2.211837 0.579813 1.298538 9 8 0 1.078494 -1.738034 0.030738 10 1 0 2.458988 1.782749 -0.154186 11 1 0 1.074892 2.641013 -0.386876 12 1 0 0.532266 0.891699 1.149899 13 1 0 -0.362855 -0.053285 -1.603297 14 1 0 -0.945754 1.457991 -0.935038 15 1 0 -1.283571 -1.200025 0.525492 16 1 0 -2.504433 -1.268439 -1.641552 17 1 0 -3.644374 -1.150757 -0.286523 18 1 0 -3.285513 0.279011 -1.267116 19 1 0 -3.028759 0.064079 1.817415 20 1 0 -2.600021 1.543226 0.944883 21 1 0 -1.438995 0.790405 2.047860 22 1 0 1.793883 -2.386059 0.106350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5354737 0.9374317 0.8117076 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2563321914 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673876770 A.U. after 12 cycles Convg = 0.5047D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007798955 RMS 0.001332242 Step number 16 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.05D-01 DXMaxT set to 6.31D-01 Eigenvalues --- 0.00049 0.00119 0.00250 0.00308 0.00517 Eigenvalues --- 0.00837 0.03238 0.03562 0.03611 0.04325 Eigenvalues --- 0.04394 0.04641 0.04784 0.04846 0.05122 Eigenvalues --- 0.05279 0.05383 0.05420 0.05449 0.05502 Eigenvalues --- 0.07374 0.09072 0.12384 0.14236 0.15733 Eigenvalues --- 0.16001 0.16011 0.16020 0.16048 0.16126 Eigenvalues --- 0.16204 0.16461 0.17013 0.17977 0.18056 Eigenvalues --- 0.19006 0.21523 0.25928 0.27155 0.27710 Eigenvalues --- 0.27784 0.29704 0.30712 0.34225 0.34293 Eigenvalues --- 0.34440 0.34531 0.34557 0.34582 0.34637 Eigenvalues --- 0.34670 0.34754 0.34861 0.36860 0.38174 Eigenvalues --- 0.43892 0.44036 0.62017 0.99038 5.04130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.477 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.31846 0.48516 -0.33546 -0.02421 -0.44396 Cosine: 0.897 > 0.670 Length: 0.850 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02921502 RMS(Int)= 0.00059742 Iteration 2 RMS(Cart)= 0.00072572 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77060 0.00044 -0.00161 -0.00089 -0.00250 2.76810 R2 1.92288 0.00025 -0.00042 0.00005 -0.00037 1.92251 R3 1.92176 0.00051 -0.00045 -0.00006 -0.00050 1.92125 R4 2.87778 0.00155 -0.00211 -0.00072 -0.00283 2.87495 R5 2.91218 -0.00015 0.00236 0.00088 0.00323 2.91541 R6 2.09601 -0.00072 -0.00092 0.00009 -0.00083 2.09518 R7 2.28521 0.00470 -0.00096 0.00017 -0.00078 2.28443 R8 2.57825 -0.00675 0.00216 0.00078 0.00294 2.58119 R9 2.91792 -0.00057 -0.00085 -0.00115 -0.00199 2.91592 R10 2.07021 0.00033 0.00037 0.00006 0.00043 2.07064 R11 2.07763 0.00010 0.00005 0.00005 0.00009 2.07773 R12 2.90273 0.00006 -0.00005 0.00031 0.00026 2.90299 R13 2.91129 -0.00109 0.00171 -0.00108 0.00063 2.91192 R14 2.07104 0.00057 -0.00065 0.00018 -0.00047 2.07057 R15 2.07147 0.00001 -0.00001 0.00010 0.00008 2.07155 R16 2.07200 -0.00011 -0.00024 0.00012 -0.00012 2.07188 R17 2.07562 -0.00012 0.00024 -0.00025 -0.00001 2.07561 R18 2.07231 -0.00013 0.00012 0.00007 0.00018 2.07249 R19 2.07347 0.00069 -0.00030 0.00028 -0.00003 2.07345 R20 2.07278 -0.00040 -0.00006 -0.00008 -0.00014 2.07264 R21 1.82966 0.00780 -0.00212 0.00075 -0.00137 1.82829 A1 1.90772 -0.00043 0.00273 0.00105 0.00376 1.91148 A2 1.91296 -0.00024 0.00086 0.00098 0.00183 1.91478 A3 1.88362 0.00008 0.00209 0.00012 0.00218 1.88580 A4 1.84546 0.00240 0.00427 0.00105 0.00531 1.85076 A5 1.91879 -0.00054 -0.00288 -0.00086 -0.00373 1.91506 A6 1.96845 -0.00041 0.00154 0.00078 0.00230 1.97074 A7 2.02438 -0.00243 -0.00235 -0.00152 -0.00386 2.02052 A8 1.81666 -0.00018 0.00018 0.00024 0.00040 1.81706 A9 1.89016 0.00112 -0.00042 0.00041 -0.00002 1.89015 A10 2.16075 0.00074 0.00513 0.00228 0.00737 2.16812 A11 2.00603 -0.00384 -0.00409 -0.00268 -0.00681 1.99921 A12 2.11624 0.00309 -0.00097 0.00041 -0.00060 2.11564 A13 2.03317 0.00106 0.00752 0.00120 0.00872 2.04189 A14 1.89309 -0.00019 -0.00112 -0.00070 -0.00183 1.89126 A15 1.86340 -0.00036 -0.00304 -0.00098 -0.00404 1.85936 A16 1.93149 -0.00088 -0.00276 -0.00047 -0.00324 1.92825 A17 1.88390 0.00018 -0.00051 0.00076 0.00027 1.88417 A18 1.84894 0.00015 -0.00076 0.00010 -0.00068 1.84826 A19 1.92180 -0.00077 -0.00246 0.00005 -0.00241 1.91939 A20 1.95349 0.00080 0.00184 0.00094 0.00277 1.95626 A21 1.89680 -0.00027 0.00056 -0.00021 0.00036 1.89715 A22 1.92021 0.00012 -0.00159 0.00018 -0.00141 1.91880 A23 1.88189 0.00020 0.00152 -0.00024 0.00128 1.88317 A24 1.88779 -0.00010 0.00022 -0.00079 -0.00057 1.88722 A25 1.94084 0.00035 0.00054 0.00028 0.00082 1.94166 A26 1.93884 0.00001 -0.00065 0.00012 -0.00053 1.93830 A27 1.93671 0.00021 0.00002 0.00006 0.00008 1.93679 A28 1.88618 -0.00027 -0.00013 -0.00032 -0.00045 1.88573 A29 1.88179 -0.00029 0.00055 -0.00034 0.00021 1.88200 A30 1.87695 -0.00003 -0.00033 0.00018 -0.00015 1.87680 A31 1.93511 -0.00021 -0.00063 0.00005 -0.00058 1.93452 A32 1.93428 0.00020 0.00063 -0.00001 0.00062 1.93490 A33 1.96947 -0.00072 0.00224 -0.00101 0.00123 1.97070 A34 1.87747 -0.00004 -0.00025 0.00007 -0.00018 1.87729 A35 1.86705 0.00048 -0.00174 0.00049 -0.00125 1.86579 A36 1.87642 0.00034 -0.00041 0.00049 0.00007 1.87648 A37 1.82911 0.00202 -0.00059 0.00046 -0.00013 1.82898 D1 -0.79152 -0.00089 0.01552 0.00445 0.01997 -0.77155 D2 -2.98906 0.00086 0.01737 0.00616 0.02354 -2.96552 D3 1.18277 0.00009 0.01891 0.00572 0.02465 1.20742 D4 -2.85263 -0.00058 0.01090 0.00312 0.01400 -2.83864 D5 1.23302 0.00116 0.01275 0.00482 0.01756 1.25058 D6 -0.87834 0.00039 0.01429 0.00438 0.01868 -0.85966 D7 0.59034 0.00073 -0.04030 -0.01697 -0.05726 0.53308 D8 -2.57044 -0.00023 -0.04293 -0.01677 -0.05969 -2.63014 D9 2.72152 0.00029 -0.04227 -0.01826 -0.06053 2.66100 D10 -0.43925 -0.00066 -0.04490 -0.01805 -0.06297 -0.50222 D11 -1.48742 0.00021 -0.04399 -0.01843 -0.06241 -1.54983 D12 1.63499 -0.00075 -0.04662 -0.01822 -0.06485 1.57014 D13 -2.79786 -0.00002 0.00405 0.00284 0.00690 -2.79096 D14 1.29312 0.00053 0.00301 0.00315 0.00616 1.29928 D15 -0.69238 0.00063 0.00597 0.00385 0.00981 -0.68257 D16 1.39345 -0.00106 0.00230 0.00318 0.00549 1.39894 D17 -0.79875 -0.00051 0.00126 0.00349 0.00475 -0.79400 D18 -2.78425 -0.00042 0.00422 0.00419 0.00840 -2.77585 D19 -0.64009 -0.00014 0.00383 0.00352 0.00736 -0.63273 D20 -2.83229 0.00041 0.00279 0.00383 0.00662 -2.82567 D21 1.46540 0.00050 0.00575 0.00453 0.01027 1.47566 D22 -3.11797 0.00062 0.00012 -0.00106 -0.00096 -3.11892 D23 0.00498 -0.00034 -0.00239 -0.00084 -0.00321 0.00176 D24 -2.96521 0.00041 -0.02906 0.00454 -0.02451 -2.98972 D25 1.17627 0.00025 -0.02654 0.00362 -0.02291 1.15336 D26 -0.90752 0.00005 -0.02829 0.00415 -0.02414 -0.93166 D27 -0.79247 0.00023 -0.02699 0.00413 -0.02286 -0.81533 D28 -2.93418 0.00006 -0.02447 0.00321 -0.02126 -2.95544 D29 1.26522 -0.00013 -0.02623 0.00375 -0.02249 1.24273 D30 1.22344 0.00004 -0.02970 0.00444 -0.02526 1.19818 D31 -0.91826 -0.00012 -0.02718 0.00352 -0.02366 -0.94192 D32 -3.00205 -0.00032 -0.02893 0.00406 -0.02489 -3.02693 D33 1.03007 -0.00038 -0.02164 0.00822 -0.01342 1.01665 D34 3.13159 -0.00048 -0.02188 0.00809 -0.01379 3.11780 D35 -1.06448 -0.00038 -0.02271 0.00843 -0.01428 -1.07876 D36 -3.09196 0.00020 -0.02210 0.00957 -0.01252 -3.10448 D37 -0.99044 0.00009 -0.02234 0.00944 -0.01289 -1.00333 D38 1.09668 0.00019 -0.02317 0.00978 -0.01338 1.08329 D39 -1.03680 0.00026 -0.02183 0.00859 -0.01324 -1.05005 D40 1.06472 0.00016 -0.02207 0.00845 -0.01362 1.05110 D41 -3.13135 0.00026 -0.02290 0.00879 -0.01411 3.13772 D42 3.10458 -0.00006 -0.01693 0.00837 -0.00857 3.09601 D43 1.02085 -0.00000 -0.01662 0.00826 -0.00836 1.01248 D44 -1.08460 -0.00009 -0.01808 0.00834 -0.00975 -1.09435 D45 0.96197 0.00028 -0.01392 0.00753 -0.00639 0.95558 D46 -1.12176 0.00034 -0.01361 0.00742 -0.00619 -1.12795 D47 3.05597 0.00025 -0.01507 0.00749 -0.00757 3.04840 D48 -1.08953 0.00004 -0.01498 0.00817 -0.00681 -1.09634 D49 3.10992 0.00009 -0.01467 0.00806 -0.00661 3.10331 D50 1.00447 0.00000 -0.01613 0.00814 -0.00799 0.99648 Item Value Threshold Converged? Maximum Force 0.007799 0.002500 NO RMS Force 0.001332 0.001667 YES Maximum Displacement 0.107786 0.010000 NO RMS Displacement 0.029336 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464813 0.000000 3 C 2.385750 1.521360 0.000000 4 O 2.710821 2.417573 1.208866 0.000000 5 C 2.459930 1.542770 2.595250 3.693272 0.000000 6 C 3.853133 2.630969 3.399885 4.597975 1.543040 7 C 4.971708 3.944623 4.657159 5.855924 2.521951 8 C 4.331271 3.210012 4.214952 5.313552 2.558005 9 O 3.576872 2.430393 1.365910 2.244696 2.839466 10 H 1.017351 2.043659 2.449180 2.305643 3.343369 11 H 1.016683 2.045435 3.269497 3.639539 2.751619 12 H 2.153989 1.108721 2.089547 2.866846 2.164122 13 H 2.808745 2.155407 2.731283 3.755458 1.095736 14 H 2.505882 2.134111 3.467083 4.439430 1.099486 15 H 4.226188 2.827788 3.096372 4.278103 2.159998 16 H 5.136703 4.180522 4.644933 5.798672 2.764416 17 H 5.927510 4.789128 5.405108 6.612826 3.486360 18 H 5.066589 4.285250 5.249157 6.413802 2.789871 19 H 5.406495 4.215176 5.049304 6.159924 3.511313 20 H 4.376104 3.559173 4.816658 5.870684 2.802077 21 H 4.074483 2.953924 3.885716 4.852123 2.869297 22 H 4.207638 3.227733 1.864558 2.241640 3.778888 6 7 8 9 10 6 C 0.000000 7 C 1.536197 0.000000 8 C 1.540922 2.519693 0.000000 9 O 3.126478 4.193089 4.175809 0.000000 10 H 4.641234 5.861086 5.044731 3.793449 0.000000 11 H 4.045945 5.112652 4.230232 4.405687 1.646072 12 H 2.716332 4.200650 2.763520 2.874626 2.503583 13 H 2.182838 2.667241 3.500302 2.780686 3.656674 14 H 2.153098 2.805578 2.726532 3.908638 3.500760 15 H 1.095699 2.143602 2.150754 2.456306 4.855513 16 H 2.186831 1.096218 3.485202 4.039419 6.006265 17 H 2.184550 1.096392 2.753531 4.779161 6.775245 18 H 2.184954 1.098367 2.790028 5.009114 6.032302 19 H 2.186244 2.730267 1.096716 4.787616 6.092801 20 H 2.186897 2.810230 1.097220 4.974908 5.170305 21 H 2.212100 3.495766 1.096793 4.029565 4.608992 22 H 4.069116 5.071154 5.087754 0.967487 4.236897 11 12 13 14 15 11 H 0.000000 12 H 2.387028 0.000000 13 H 3.298010 3.044740 0.000000 14 H 2.406709 2.620067 1.751999 0.000000 15 H 4.613299 2.865030 2.575311 3.052114 0.000000 16 H 5.434356 4.664942 2.455627 3.189198 2.494974 17 H 6.050350 4.875128 3.699091 3.800025 2.492599 18 H 5.021559 4.554900 2.981450 2.628335 3.068002 19 H 5.324702 3.723591 4.337396 3.729924 2.514322 20 H 4.041332 3.182778 3.754882 2.516491 3.071477 21 H 3.977369 2.173014 3.902095 3.123889 2.508560 22 H 5.108625 3.639350 3.617693 4.832586 3.312952 16 17 18 19 20 16 H 0.000000 17 H 1.774358 0.000000 18 H 1.773550 1.770320 0.000000 19 H 3.743451 2.506877 3.086726 0.000000 20 H 3.820878 3.152754 2.633838 1.769977 0.000000 21 H 4.358591 3.753225 3.824647 1.762153 1.769515 22 H 4.823635 5.599230 5.924042 5.641067 5.919332 21 22 21 H 0.000000 22 H 4.870941 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.518936 1.765705 -0.509390 2 6 0 0.762574 0.672980 0.106683 3 6 0 1.698435 -0.526287 0.128069 4 8 0 2.901135 -0.448584 0.222050 5 6 0 -0.568553 0.471575 -0.646759 6 6 0 -1.691998 -0.274153 0.103398 7 6 0 -2.853300 -0.575509 -0.856011 8 6 0 -2.206660 0.523431 1.317244 9 8 0 1.070596 -1.737321 0.057893 10 1 0 2.459804 1.787963 -0.123028 11 1 0 1.071019 2.653870 -0.299204 12 1 0 0.533144 0.855888 1.175874 13 1 0 -0.353476 -0.020122 -1.602066 14 1 0 -0.938996 1.475019 -0.901198 15 1 0 -1.297904 -1.230132 0.465821 16 1 0 -2.517695 -1.175378 -1.709956 17 1 0 -3.652169 -1.127135 -0.346508 18 1 0 -3.290256 0.352796 -1.248094 19 1 0 -3.034587 -0.002958 1.807384 20 1 0 -2.577429 1.508889 1.008546 21 1 0 -1.435396 0.685072 2.080120 22 1 0 1.784562 -2.388683 0.102756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5432034 0.9356412 0.8111952 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2507493773 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673942864 A.U. after 12 cycles Convg = 0.4227D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008437275 RMS 0.001356462 Step number 17 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.82D-01 DXMaxT set to 6.31D-01 Eigenvalues --- 0.00045 0.00113 0.00262 0.00304 0.00526 Eigenvalues --- 0.00838 0.03224 0.03550 0.03739 0.04289 Eigenvalues --- 0.04350 0.04607 0.04763 0.04856 0.05133 Eigenvalues --- 0.05275 0.05393 0.05435 0.05456 0.05544 Eigenvalues --- 0.07348 0.09138 0.12694 0.15467 0.15856 Eigenvalues --- 0.16000 0.16013 0.16020 0.16042 0.16119 Eigenvalues --- 0.16305 0.16483 0.17532 0.18078 0.18608 Eigenvalues --- 0.20442 0.21852 0.26083 0.27153 0.27730 Eigenvalues --- 0.27896 0.29740 0.31627 0.34257 0.34294 Eigenvalues --- 0.34460 0.34530 0.34565 0.34612 0.34643 Eigenvalues --- 0.34694 0.34754 0.34915 0.36771 0.38255 Eigenvalues --- 0.43891 0.44050 0.62113 0.98938 4.13846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.434 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.94428 -1.06964 -0.21774 0.29045 0.01850 DIIS coeff's: 0.03414 Cosine: 0.977 > 0.620 Length: 1.314 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03197968 RMS(Int)= 0.00055277 Iteration 2 RMS(Cart)= 0.00069694 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76810 0.00060 -0.00060 -0.00029 -0.00089 2.76720 R2 1.92251 0.00030 -0.00014 0.00003 -0.00010 1.92241 R3 1.92125 0.00056 -0.00020 0.00002 -0.00017 1.92108 R4 2.87495 0.00198 -0.00140 0.00003 -0.00137 2.87358 R5 2.91541 -0.00025 0.00198 0.00112 0.00310 2.91851 R6 2.09518 -0.00042 -0.00069 0.00012 -0.00057 2.09461 R7 2.28443 0.00492 0.00042 0.00020 0.00062 2.28505 R8 2.58119 -0.00727 -0.00043 -0.00060 -0.00103 2.58017 R9 2.91592 -0.00034 -0.00165 -0.00005 -0.00170 2.91422 R10 2.07064 0.00026 0.00040 0.00010 0.00050 2.07114 R11 2.07773 0.00006 0.00018 -0.00005 0.00013 2.07786 R12 2.90299 0.00010 0.00017 0.00050 0.00067 2.90366 R13 2.91192 -0.00131 0.00007 -0.00077 -0.00070 2.91122 R14 2.07057 0.00056 -0.00021 -0.00026 -0.00047 2.07010 R15 2.07155 0.00001 0.00015 0.00006 0.00021 2.07176 R16 2.07188 -0.00007 -0.00001 0.00002 0.00001 2.07189 R17 2.07561 -0.00011 -0.00002 0.00009 0.00006 2.07567 R18 2.07249 -0.00018 0.00018 -0.00019 -0.00001 2.07248 R19 2.07345 0.00074 0.00008 0.00040 0.00048 2.07393 R20 2.07264 -0.00033 -0.00011 0.00010 -0.00001 2.07263 R21 1.82829 0.00844 0.00112 0.00097 0.00208 1.83037 A1 1.91148 -0.00060 0.00208 -0.00003 0.00205 1.91353 A2 1.91478 -0.00023 0.00103 0.00025 0.00128 1.91607 A3 1.88580 0.00011 0.00102 0.00019 0.00122 1.88702 A4 1.85076 0.00191 0.00316 0.00014 0.00328 1.85405 A5 1.91506 -0.00023 -0.00314 -0.00003 -0.00317 1.91189 A6 1.97074 -0.00043 0.00164 0.00019 0.00182 1.97256 A7 2.02052 -0.00210 -0.00237 -0.00053 -0.00290 2.01762 A8 1.81706 -0.00011 0.00074 0.00043 0.00116 1.81822 A9 1.89015 0.00091 0.00029 -0.00017 0.00013 1.89028 A10 2.16812 -0.00008 0.00494 -0.00027 0.00470 2.17283 A11 1.99921 -0.00298 -0.00472 -0.00042 -0.00510 1.99411 A12 2.11564 0.00304 -0.00029 0.00062 0.00036 2.11600 A13 2.04189 0.00031 0.00716 0.00085 0.00801 2.04990 A14 1.89126 0.00002 -0.00150 0.00023 -0.00128 1.88998 A15 1.85936 -0.00009 -0.00379 -0.00092 -0.00471 1.85465 A16 1.92825 -0.00054 -0.00212 0.00041 -0.00171 1.92654 A17 1.88417 0.00029 -0.00005 -0.00005 -0.00009 1.88408 A18 1.84826 0.00000 -0.00040 -0.00073 -0.00114 1.84712 A19 1.91939 -0.00063 -0.00217 -0.00125 -0.00342 1.91597 A20 1.95626 0.00055 0.00262 -0.00006 0.00256 1.95882 A21 1.89715 -0.00023 0.00026 -0.00032 -0.00006 1.89710 A22 1.91880 0.00022 -0.00080 -0.00005 -0.00085 1.91795 A23 1.88317 0.00010 0.00097 0.00032 0.00129 1.88446 A24 1.88722 -0.00002 -0.00089 0.00142 0.00053 1.88775 A25 1.94166 0.00031 0.00082 0.00007 0.00089 1.94255 A26 1.93830 0.00008 -0.00010 0.00052 0.00043 1.93873 A27 1.93679 0.00018 -0.00007 -0.00011 -0.00017 1.93662 A28 1.88573 -0.00028 -0.00032 -0.00030 -0.00062 1.88511 A29 1.88200 -0.00029 -0.00028 -0.00041 -0.00068 1.88132 A30 1.87680 -0.00003 -0.00010 0.00019 0.00009 1.87688 A31 1.93452 -0.00020 -0.00058 -0.00027 -0.00084 1.93368 A32 1.93490 0.00015 0.00074 -0.00038 0.00035 1.93526 A33 1.97070 -0.00085 0.00041 -0.00012 0.00028 1.97098 A34 1.87729 -0.00002 -0.00021 -0.00027 -0.00048 1.87681 A35 1.86579 0.00057 -0.00061 0.00061 0.00000 1.86580 A36 1.87648 0.00042 0.00020 0.00048 0.00067 1.87715 A37 1.82898 0.00205 -0.00052 0.00057 0.00005 1.82903 D1 -0.77155 -0.00077 0.01090 0.00657 0.01746 -0.75409 D2 -2.96552 0.00071 0.01368 0.00715 0.02083 -2.94469 D3 1.20742 0.00001 0.01443 0.00726 0.02169 1.22911 D4 -2.83864 -0.00040 0.00777 0.00621 0.01398 -2.82466 D5 1.25058 0.00108 0.01055 0.00679 0.01734 1.26793 D6 -0.85966 0.00038 0.01130 0.00690 0.01820 -0.84146 D7 0.53308 0.00062 -0.03368 -0.01763 -0.05132 0.48176 D8 -2.63014 -0.00040 -0.03194 -0.02154 -0.05347 -2.68360 D9 2.66100 0.00041 -0.03687 -0.01791 -0.05478 2.60621 D10 -0.50222 -0.00061 -0.03513 -0.02181 -0.05693 -0.55915 D11 -1.54983 0.00030 -0.03730 -0.01811 -0.05542 -1.60525 D12 1.57014 -0.00073 -0.03556 -0.02201 -0.05757 1.51257 D13 -2.79096 -0.00003 -0.00414 0.00028 -0.00384 -2.79480 D14 1.29928 0.00045 -0.00549 -0.00113 -0.00662 1.29267 D15 -0.68257 0.00049 -0.00246 0.00006 -0.00240 -0.68497 D16 1.39894 -0.00090 -0.00422 0.00049 -0.00372 1.39522 D17 -0.79400 -0.00042 -0.00557 -0.00092 -0.00650 -0.80049 D18 -2.77585 -0.00039 -0.00253 0.00027 -0.00228 -2.77813 D19 -0.63273 -0.00012 -0.00392 0.00039 -0.00352 -0.63625 D20 -2.82567 0.00036 -0.00528 -0.00102 -0.00629 -2.83196 D21 1.47566 0.00040 -0.00224 0.00017 -0.00208 1.47358 D22 -3.11892 0.00074 -0.00216 0.00244 0.00030 -3.11863 D23 0.00176 -0.00029 -0.00036 -0.00134 -0.00171 0.00005 D24 -2.98972 0.00043 -0.02753 0.00118 -0.02635 -3.01608 D25 1.15336 0.00021 -0.02677 0.00218 -0.02459 1.12877 D26 -0.93166 0.00005 -0.02746 0.00066 -0.02680 -0.95845 D27 -0.81533 0.00023 -0.02570 0.00254 -0.02316 -0.83850 D28 -2.95544 0.00001 -0.02494 0.00354 -0.02140 -2.97683 D29 1.24273 -0.00015 -0.02563 0.00202 -0.02360 1.21913 D30 1.19818 0.00010 -0.02733 0.00185 -0.02549 1.17269 D31 -0.94192 -0.00011 -0.02658 0.00285 -0.02373 -0.96564 D32 -3.02693 -0.00027 -0.02726 0.00133 -0.02593 -3.05287 D33 1.01665 -0.00030 -0.00679 -0.00376 -0.01055 1.00610 D34 3.11780 -0.00039 -0.00671 -0.00373 -0.01045 3.10736 D35 -1.07876 -0.00026 -0.00695 -0.00322 -0.01017 -1.08893 D36 -3.10448 0.00012 -0.00550 -0.00472 -0.01022 -3.11470 D37 -1.00333 0.00003 -0.00542 -0.00469 -0.01012 -1.01345 D38 1.08329 0.00016 -0.00566 -0.00419 -0.00984 1.07345 D39 -1.05005 0.00026 -0.00645 -0.00286 -0.00931 -1.05936 D40 1.05110 0.00018 -0.00637 -0.00283 -0.00920 1.04189 D41 3.13772 0.00031 -0.00660 -0.00233 -0.00893 3.12879 D42 3.09601 -0.00003 -0.01321 0.00346 -0.00976 3.08626 D43 1.01248 0.00003 -0.01306 0.00422 -0.00884 1.00365 D44 -1.09435 -0.00002 -0.01412 0.00397 -0.01015 -1.10450 D45 0.95558 0.00024 -0.01167 0.00514 -0.00653 0.94904 D46 -1.12795 0.00030 -0.01152 0.00590 -0.00561 -1.13357 D47 3.04840 0.00024 -0.01258 0.00565 -0.00693 3.04147 D48 -1.09634 0.00001 -0.01187 0.00396 -0.00791 -1.10425 D49 3.10331 0.00007 -0.01172 0.00472 -0.00699 3.09632 D50 0.99648 0.00002 -0.01278 0.00447 -0.00831 0.98817 Item Value Threshold Converged? Maximum Force 0.008437 0.002500 NO RMS Force 0.001356 0.001667 YES Maximum Displacement 0.108294 0.010000 NO RMS Displacement 0.032058 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464341 0.000000 3 C 2.387733 1.520635 0.000000 4 O 2.706119 2.420144 1.209194 0.000000 5 C 2.458161 1.544410 2.593669 3.684227 0.000000 6 C 3.855548 2.638041 3.402909 4.604128 1.542140 7 C 4.963373 3.949209 4.670296 5.861787 2.518479 8 C 4.334801 3.207523 4.201049 5.317052 2.559150 9 O 3.587486 2.425346 1.365365 2.244719 2.847134 10 H 1.017295 2.044610 2.447178 2.300570 3.341712 11 H 1.016592 2.045830 3.269413 3.636990 2.758383 12 H 2.154599 1.108417 2.089617 2.890819 2.165431 13 H 2.802574 2.156085 2.730396 3.730815 1.096001 14 H 2.499649 2.131988 3.463797 4.428175 1.099554 15 H 4.239393 2.847353 3.109837 4.298413 2.158983 16 H 5.123664 4.187672 4.669343 5.806368 2.756376 17 H 5.923805 4.796412 5.417113 6.623314 3.483635 18 H 5.052471 4.283432 5.258351 6.413548 2.790539 19 H 5.412672 4.218844 5.044188 6.174673 3.511200 20 H 4.363337 3.541212 4.793005 5.858865 2.800496 21 H 4.093590 2.956464 3.863841 4.858958 2.875908 22 H 4.218541 3.225050 1.864900 2.241921 3.782471 6 7 8 9 10 6 C 0.000000 7 C 1.536553 0.000000 8 C 1.540551 2.518931 0.000000 9 O 3.116234 4.221723 4.123597 0.000000 10 H 4.648218 5.857422 5.054414 3.795187 0.000000 11 H 4.055079 5.106564 4.243360 4.409457 1.646679 12 H 2.727902 4.206718 2.759890 2.843462 2.513913 13 H 2.180998 2.670552 3.501894 2.817569 3.645134 14 H 2.152295 2.788652 2.738846 3.915803 3.496569 15 H 1.095450 2.144691 2.150642 2.439519 4.875142 16 H 2.187870 1.096328 3.485198 4.104568 5.997602 17 H 2.185175 1.096398 2.757651 4.793292 6.777607 18 H 2.185168 1.098400 2.784428 5.038857 6.021334 19 H 2.185305 2.725540 1.096711 4.739323 6.108059 20 H 2.187017 2.812309 1.097475 4.928713 5.161629 21 H 2.211968 3.495099 1.096791 3.946427 4.634483 22 H 4.059906 5.097412 5.041456 0.968590 4.239578 11 12 13 14 15 11 H 0.000000 12 H 2.383505 0.000000 13 H 3.301856 3.045995 0.000000 14 H 2.411230 2.616873 1.751509 0.000000 15 H 4.632855 2.898747 2.563865 3.052156 0.000000 16 H 5.421138 4.676419 2.451432 3.159780 2.500570 17 H 6.050686 4.887514 3.697724 3.789351 2.490886 18 H 5.006937 4.546413 2.999356 2.612422 3.068664 19 H 5.338499 3.731217 4.336435 3.735926 2.516604 20 H 4.035984 3.152889 3.761045 2.526359 3.071574 21 H 4.011002 2.176401 3.904028 3.150355 2.505895 22 H 5.113370 3.618876 3.641228 4.836865 3.298708 16 17 18 19 20 16 H 0.000000 17 H 1.774053 0.000000 18 H 1.773223 1.770408 0.000000 19 H 3.742339 2.507297 3.073239 0.000000 20 H 3.820390 3.163333 2.630870 1.769866 0.000000 21 H 4.359192 3.754374 3.821537 1.762148 1.770154 22 H 4.883990 5.612737 5.952262 5.598539 5.877043 21 22 21 H 0.000000 22 H 4.795584 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.516721 1.783910 -0.451751 2 6 0 0.765334 0.670073 0.130556 3 6 0 1.699736 -0.529436 0.110570 4 8 0 2.906139 -0.458464 0.151868 5 6 0 -0.566473 0.491304 -0.630717 6 6 0 -1.694102 -0.282835 0.081573 7 6 0 -2.862005 -0.511618 -0.890361 8 6 0 -2.196306 0.447123 1.341830 9 8 0 1.062413 -1.736246 0.069941 10 1 0 2.464533 1.787153 -0.082249 11 1 0 1.076296 2.664912 -0.200115 12 1 0 0.535243 0.817070 1.204818 13 1 0 -0.347937 0.037684 -1.604210 14 1 0 -0.935448 1.504107 -0.847759 15 1 0 -1.309907 -1.262822 0.384937 16 1 0 -2.535124 -1.054594 -1.784934 17 1 0 -3.662410 -1.091288 -0.415574 18 1 0 -3.294325 0.443850 -1.216955 19 1 0 -3.034043 -0.094430 1.797561 20 1 0 -2.550237 1.456105 1.094569 21 1 0 -1.423760 0.547522 2.113868 22 1 0 1.774557 -2.392632 0.083132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5487826 0.9342901 0.8118970 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2927833104 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674026001 A.U. after 11 cycles Convg = 0.5988D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007357250 RMS 0.001215784 Step number 18 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.14D+00 RLast= 1.66D-01 DXMaxT set to 6.31D-01 Eigenvalues --- 0.00040 0.00145 0.00273 0.00288 0.00510 Eigenvalues --- 0.00841 0.03195 0.03567 0.03701 0.04275 Eigenvalues --- 0.04356 0.04605 0.04775 0.04846 0.05167 Eigenvalues --- 0.05275 0.05386 0.05441 0.05470 0.05528 Eigenvalues --- 0.07321 0.09192 0.12808 0.15223 0.15849 Eigenvalues --- 0.16001 0.16013 0.16020 0.16044 0.16112 Eigenvalues --- 0.16344 0.16449 0.17615 0.18264 0.18548 Eigenvalues --- 0.19792 0.23005 0.26063 0.27139 0.27745 Eigenvalues --- 0.28110 0.29720 0.31736 0.34249 0.34311 Eigenvalues --- 0.34469 0.34530 0.34578 0.34611 0.34664 Eigenvalues --- 0.34692 0.34776 0.34893 0.36601 0.38731 Eigenvalues --- 0.43891 0.44065 0.62182 0.98355 1.91290 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.59335 -1.59335 Cosine: 0.965 > 0.500 Length: 1.184 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04892093 RMS(Int)= 0.00231422 Iteration 2 RMS(Cart)= 0.00283997 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00001499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001499 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76720 0.00046 -0.00142 -0.00122 -0.00264 2.76456 R2 1.92241 0.00026 -0.00017 -0.00013 -0.00030 1.92211 R3 1.92108 0.00054 -0.00028 -0.00008 -0.00035 1.92073 R4 2.87358 0.00216 -0.00218 -0.00014 -0.00233 2.87126 R5 2.91851 -0.00042 0.00494 0.00097 0.00591 2.92442 R6 2.09461 -0.00029 -0.00092 -0.00003 -0.00094 2.09366 R7 2.28505 0.00427 0.00099 -0.00014 0.00085 2.28589 R8 2.58017 -0.00665 -0.00164 0.00033 -0.00131 2.57885 R9 2.91422 -0.00008 -0.00271 0.00018 -0.00253 2.91169 R10 2.07114 0.00018 0.00080 0.00014 0.00094 2.07208 R11 2.07786 0.00006 0.00021 -0.00005 0.00016 2.07802 R12 2.90366 0.00008 0.00107 0.00044 0.00150 2.90517 R13 2.91122 -0.00123 -0.00112 -0.00105 -0.00217 2.90905 R14 2.07010 0.00054 -0.00075 0.00010 -0.00065 2.06945 R15 2.07176 -0.00001 0.00033 -0.00000 0.00033 2.07209 R16 2.07189 -0.00008 0.00002 -0.00003 -0.00001 2.07188 R17 2.07567 -0.00014 0.00010 -0.00026 -0.00016 2.07552 R18 2.07248 -0.00018 -0.00001 -0.00003 -0.00005 2.07244 R19 2.07393 0.00060 0.00077 -0.00019 0.00057 2.07450 R20 2.07263 -0.00037 -0.00001 -0.00021 -0.00022 2.07242 R21 1.83037 0.00736 0.00332 -0.00019 0.00313 1.83350 A1 1.91353 -0.00067 0.00327 0.00101 0.00427 1.91780 A2 1.91607 -0.00026 0.00205 0.00065 0.00268 1.91875 A3 1.88702 0.00014 0.00194 0.00082 0.00273 1.88974 A4 1.85405 0.00172 0.00523 0.00453 0.00971 1.86376 A5 1.91189 -0.00014 -0.00506 -0.00093 -0.00596 1.90593 A6 1.97256 -0.00045 0.00290 0.00143 0.00430 1.97686 A7 2.01762 -0.00191 -0.00461 -0.00435 -0.00894 2.00868 A8 1.81822 -0.00009 0.00185 -0.00034 0.00145 1.81967 A9 1.89028 0.00081 0.00021 -0.00024 -0.00003 1.89025 A10 2.17283 -0.00053 0.00749 0.00257 0.01006 2.18289 A11 1.99411 -0.00228 -0.00813 -0.00347 -0.01161 1.98250 A12 2.11600 0.00278 0.00057 0.00089 0.00146 2.11747 A13 2.04990 -0.00015 0.01277 -0.00046 0.01230 2.06220 A14 1.88998 0.00010 -0.00204 -0.00087 -0.00293 1.88704 A15 1.85465 0.00017 -0.00751 0.00022 -0.00732 1.84733 A16 1.92654 -0.00031 -0.00273 -0.00034 -0.00308 1.92346 A17 1.88408 0.00030 -0.00014 0.00174 0.00163 1.88571 A18 1.84712 -0.00008 -0.00182 -0.00023 -0.00208 1.84503 A19 1.91597 -0.00053 -0.00545 -0.00003 -0.00548 1.91049 A20 1.95882 0.00038 0.00408 0.00001 0.00407 1.96289 A21 1.89710 -0.00016 -0.00009 -0.00020 -0.00030 1.89680 A22 1.91795 0.00032 -0.00135 0.00158 0.00024 1.91820 A23 1.88446 0.00001 0.00205 -0.00039 0.00166 1.88612 A24 1.88775 -0.00003 0.00085 -0.00102 -0.00018 1.88757 A25 1.94255 0.00025 0.00142 -0.00001 0.00142 1.94397 A26 1.93873 0.00006 0.00068 0.00025 0.00092 1.93965 A27 1.93662 0.00019 -0.00028 0.00015 -0.00013 1.93649 A28 1.88511 -0.00024 -0.00099 -0.00052 -0.00151 1.88361 A29 1.88132 -0.00027 -0.00109 -0.00042 -0.00151 1.87981 A30 1.87688 -0.00002 0.00014 0.00053 0.00067 1.87756 A31 1.93368 -0.00015 -0.00134 0.00032 -0.00102 1.93266 A32 1.93526 0.00013 0.00057 -0.00035 0.00021 1.93547 A33 1.97098 -0.00087 0.00045 -0.00141 -0.00096 1.97003 A34 1.87681 -0.00001 -0.00077 0.00047 -0.00029 1.87652 A35 1.86580 0.00055 0.00000 0.00053 0.00053 1.86632 A36 1.87715 0.00042 0.00107 0.00056 0.00163 1.87878 A37 1.82903 0.00210 0.00008 0.00153 0.00161 1.83064 D1 -0.75409 -0.00069 0.02783 0.01212 0.03992 -0.71417 D2 -2.94469 0.00063 0.03319 0.01509 0.04830 -2.89639 D3 1.22911 -0.00001 0.03456 0.01511 0.04969 1.27880 D4 -2.82466 -0.00030 0.02227 0.01011 0.03234 -2.79232 D5 1.26793 0.00101 0.02763 0.01308 0.04071 1.30864 D6 -0.84146 0.00038 0.02900 0.01310 0.04211 -0.79935 D7 0.48176 0.00058 -0.08177 -0.03347 -0.11521 0.36655 D8 -2.68360 -0.00046 -0.08519 -0.03379 -0.11896 -2.80257 D9 2.60621 0.00046 -0.08729 -0.03407 -0.12137 2.48484 D10 -0.55915 -0.00058 -0.09071 -0.03439 -0.12513 -0.68428 D11 -1.60525 0.00035 -0.08830 -0.03700 -0.12531 -1.73056 D12 1.51257 -0.00069 -0.09173 -0.03732 -0.12907 1.38350 D13 -2.79480 0.00001 -0.00612 0.00747 0.00138 -2.79342 D14 1.29267 0.00047 -0.01054 0.00905 -0.00146 1.29121 D15 -0.68497 0.00044 -0.00383 0.00961 0.00577 -0.67920 D16 1.39522 -0.00082 -0.00593 0.00525 -0.00068 1.39454 D17 -0.80049 -0.00036 -0.01035 0.00683 -0.00352 -0.80402 D18 -2.77813 -0.00040 -0.00364 0.00739 0.00371 -2.77443 D19 -0.63625 -0.00010 -0.00561 0.00849 0.00290 -0.63335 D20 -2.83196 0.00036 -0.01003 0.01008 0.00006 -2.83191 D21 1.47358 0.00032 -0.00332 0.01063 0.00729 1.48087 D22 -3.11863 0.00077 0.00047 -0.00010 0.00036 -3.11827 D23 0.00005 -0.00028 -0.00273 -0.00038 -0.00310 -0.00305 D24 -3.01608 0.00051 -0.04199 0.02316 -0.01882 -3.03490 D25 1.12877 0.00021 -0.03918 0.02116 -0.01801 1.11076 D26 -0.95845 0.00012 -0.04270 0.02256 -0.02012 -0.97858 D27 -0.83850 0.00024 -0.03690 0.02129 -0.01562 -0.85412 D28 -2.97683 -0.00005 -0.03409 0.01928 -0.01481 -2.99164 D29 1.21913 -0.00014 -0.03761 0.02068 -0.01692 1.20221 D30 1.17269 0.00016 -0.04061 0.02181 -0.01883 1.15387 D31 -0.96564 -0.00014 -0.03780 0.01980 -0.01801 -0.98366 D32 -3.05287 -0.00023 -0.04132 0.02120 -0.02013 -3.07300 D33 1.00610 -0.00022 -0.01681 0.01758 0.00076 1.00686 D34 3.10736 -0.00032 -0.01664 0.01708 0.00043 3.10779 D35 -1.08893 -0.00018 -0.01620 0.01801 0.00180 -1.08713 D36 -3.11470 0.00011 -0.01629 0.01863 0.00235 -3.11236 D37 -1.01345 0.00002 -0.01612 0.01813 0.00202 -1.01143 D38 1.07345 0.00016 -0.01568 0.01907 0.00339 1.07684 D39 -1.05936 0.00026 -0.01484 0.01807 0.00323 -1.05613 D40 1.04189 0.00017 -0.01467 0.01757 0.00291 1.04480 D41 3.12879 0.00031 -0.01423 0.01850 0.00428 3.13307 D42 3.08626 0.00002 -0.01554 0.02133 0.00578 3.09204 D43 1.00365 0.00005 -0.01408 0.02075 0.00667 1.01032 D44 -1.10450 0.00002 -0.01618 0.02127 0.00508 -1.09942 D45 0.94904 0.00021 -0.01041 0.02023 0.00982 0.95887 D46 -1.13357 0.00024 -0.00894 0.01966 0.01072 -1.12285 D47 3.04147 0.00021 -0.01104 0.02017 0.00913 3.05060 D48 -1.10425 0.00003 -0.01261 0.02040 0.00780 -1.09646 D49 3.09632 0.00006 -0.01114 0.01983 0.00869 3.10501 D50 0.98817 0.00003 -0.01324 0.02034 0.00710 0.99527 Item Value Threshold Converged? Maximum Force 0.007357 0.002500 NO RMS Force 0.001216 0.001667 YES Maximum Displacement 0.178477 0.010000 NO RMS Displacement 0.049078 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462945 0.000000 3 C 2.394294 1.519404 0.000000 4 O 2.702997 2.425679 1.209643 0.000000 5 C 2.454441 1.547539 2.587955 3.658255 0.000000 6 C 3.857032 2.649385 3.406338 4.607052 1.540802 7 C 4.950483 3.955031 4.676215 5.844407 2.513173 8 C 4.341145 3.215174 4.197737 5.346409 2.560582 9 O 3.608296 2.414623 1.364670 2.245406 2.866985 10 H 1.017137 2.046182 2.445416 2.299554 3.336946 11 H 1.016406 2.046292 3.270459 3.638312 2.774956 12 H 2.155954 1.107919 2.089343 2.942495 2.167779 13 H 2.795635 2.156998 2.721174 3.665877 1.096498 14 H 2.485417 2.129154 3.455441 4.399559 1.099639 15 H 4.252166 2.869009 3.123650 4.316510 2.157336 16 H 5.110319 4.196044 4.680623 5.772729 2.751768 17 H 5.916759 4.807525 5.428919 6.622415 3.479809 18 H 5.026417 4.278760 5.255228 6.384264 2.783407 19 H 5.419370 4.227634 5.041835 6.208087 3.511277 20 H 4.366378 3.545746 4.789231 5.882224 2.806345 21 H 4.106411 2.962348 3.855627 4.907656 2.875244 22 H 4.242453 3.219613 1.866570 2.244825 3.790884 6 7 8 9 10 6 C 0.000000 7 C 1.537349 0.000000 8 C 1.539404 2.518860 0.000000 9 O 3.104793 4.259693 4.050579 0.000000 10 H 4.658043 5.849115 5.080681 3.796745 0.000000 11 H 4.070248 5.110194 4.260159 4.412964 1.648029 12 H 2.743353 4.216761 2.770887 2.772205 2.537133 13 H 2.177953 2.667188 3.502345 2.891953 3.622737 14 H 2.152409 2.774224 2.751019 3.932266 3.486534 15 H 1.095108 2.146375 2.149255 2.419096 4.896017 16 H 2.189722 1.096501 3.485632 4.189180 5.981300 17 H 2.186540 1.096394 2.757819 4.817589 6.779321 18 H 2.185715 1.098317 2.786126 5.072720 6.000174 19 H 2.183535 2.728695 1.096687 4.658734 6.135860 20 H 2.186387 2.807283 1.097777 4.872391 5.185160 21 H 2.210186 3.495017 1.096675 3.831331 4.673021 22 H 4.045334 5.121382 4.980657 0.970245 4.246171 11 12 13 14 15 11 H 0.000000 12 H 2.375403 0.000000 13 H 3.320178 3.046701 0.000000 14 H 2.425297 2.616628 1.750594 0.000000 15 H 4.654901 2.929478 2.553409 3.052227 0.000000 16 H 5.425688 4.689185 2.446789 3.141572 2.502672 17 H 6.057487 4.905119 3.693172 3.778143 2.494761 18 H 4.999155 4.543703 2.999541 2.593473 3.069732 19 H 5.355365 3.745534 4.334310 3.746452 2.511422 20 H 4.051486 3.154724 3.769646 2.544218 3.070831 21 H 4.029213 2.187583 3.900549 3.163611 2.506134 22 H 5.121401 3.571621 3.685010 4.845397 3.276318 16 17 18 19 20 16 H 0.000000 17 H 1.773218 0.000000 18 H 1.772321 1.770774 0.000000 19 H 3.744061 2.510748 3.081965 0.000000 20 H 3.817558 3.155275 2.626892 1.769901 0.000000 21 H 4.359586 3.757185 3.820916 1.762381 1.771359 22 H 4.944883 5.627337 5.974163 5.528066 5.829809 21 22 21 H 0.000000 22 H 4.703001 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.512207 1.813436 -0.349027 2 6 0 0.772040 0.664747 0.173346 3 6 0 1.701711 -0.533723 0.084071 4 8 0 2.907483 -0.473891 0.008099 5 6 0 -0.559362 0.521659 -0.602393 6 6 0 -1.695767 -0.290934 0.047490 7 6 0 -2.857929 -0.433686 -0.948725 8 6 0 -2.201210 0.345943 1.354655 9 8 0 1.052471 -1.733156 0.130689 10 1 0 2.473944 1.784260 -0.019209 11 1 0 1.088701 2.677065 -0.020594 12 1 0 0.538323 0.748995 1.253051 13 1 0 -0.332352 0.125142 -1.599162 14 1 0 -0.923494 1.546380 -0.765367 15 1 0 -1.321770 -1.293826 0.278997 16 1 0 -2.530381 -0.912684 -1.879094 17 1 0 -3.669256 -1.037749 -0.525718 18 1 0 -3.275991 0.548344 -1.207840 19 1 0 -3.041406 -0.226484 1.765899 20 1 0 -2.553644 1.370851 1.180101 21 1 0 -1.431018 0.387481 2.134254 22 1 0 1.756357 -2.399492 0.086904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5474067 0.9339217 0.8126696 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2935628455 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674153614 A.U. after 12 cycles Convg = 0.6195D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005693894 RMS 0.000990051 Step number 19 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 3.25D-01 DXMaxT set to 8.92D-01 Eigenvalues --- 0.00044 0.00143 0.00273 0.00286 0.00495 Eigenvalues --- 0.00844 0.03135 0.03534 0.03646 0.04230 Eigenvalues --- 0.04330 0.04597 0.04799 0.04836 0.05189 Eigenvalues --- 0.05280 0.05386 0.05453 0.05474 0.05525 Eigenvalues --- 0.07276 0.09365 0.12982 0.15337 0.15851 Eigenvalues --- 0.16003 0.16015 0.16028 0.16044 0.16167 Eigenvalues --- 0.16346 0.16513 0.17797 0.18296 0.18754 Eigenvalues --- 0.19439 0.24131 0.26128 0.27143 0.27776 Eigenvalues --- 0.28230 0.29700 0.31927 0.34198 0.34307 Eigenvalues --- 0.34428 0.34534 0.34575 0.34617 0.34652 Eigenvalues --- 0.34695 0.34838 0.34917 0.36496 0.39245 Eigenvalues --- 0.43894 0.44077 0.62277 0.95912 1.28327 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.69136 -0.69136 Cosine: 0.950 > 0.500 Length: 1.155 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03795749 RMS(Int)= 0.00122320 Iteration 2 RMS(Cart)= 0.00152706 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00001233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76456 0.00032 -0.00182 0.00070 -0.00112 2.76344 R2 1.92211 0.00025 -0.00021 0.00034 0.00014 1.92225 R3 1.92073 0.00045 -0.00024 0.00026 0.00002 1.92074 R4 2.87126 0.00220 -0.00161 0.00153 -0.00008 2.87118 R5 2.92442 -0.00051 0.00409 0.00028 0.00437 2.92879 R6 2.09366 -0.00009 -0.00065 -0.00068 -0.00133 2.09233 R7 2.28589 0.00317 0.00059 0.00109 0.00167 2.28757 R8 2.57885 -0.00565 -0.00091 -0.00463 -0.00554 2.57331 R9 2.91169 0.00031 -0.00175 0.00095 -0.00079 2.91090 R10 2.07208 0.00006 0.00065 0.00015 0.00080 2.07288 R11 2.07802 -0.00004 0.00011 -0.00018 -0.00007 2.07795 R12 2.90517 -0.00017 0.00104 -0.00090 0.00014 2.90531 R13 2.90905 -0.00090 -0.00150 -0.00037 -0.00187 2.90718 R14 2.06945 0.00058 -0.00045 0.00070 0.00026 2.06971 R15 2.07209 -0.00008 0.00023 -0.00012 0.00011 2.07219 R16 2.07188 -0.00008 -0.00001 -0.00007 -0.00007 2.07181 R17 2.07552 -0.00011 -0.00011 -0.00001 -0.00012 2.07540 R18 2.07244 -0.00019 -0.00003 -0.00022 -0.00025 2.07218 R19 2.07450 0.00039 0.00040 0.00012 0.00052 2.07501 R20 2.07242 -0.00032 -0.00015 -0.00036 -0.00051 2.07191 R21 1.83350 0.00569 0.00216 0.00253 0.00469 1.83819 A1 1.91780 -0.00065 0.00295 -0.00139 0.00155 1.91935 A2 1.91875 -0.00031 0.00185 -0.00170 0.00015 1.91890 A3 1.88974 0.00015 0.00189 -0.00156 0.00031 1.89006 A4 1.86376 0.00092 0.00671 -0.00220 0.00445 1.86821 A5 1.90593 0.00029 -0.00412 0.00028 -0.00383 1.90210 A6 1.97686 -0.00045 0.00297 -0.00038 0.00256 1.97943 A7 2.00868 -0.00141 -0.00618 -0.00199 -0.00816 2.00052 A8 1.81967 0.00007 0.00100 0.00204 0.00300 1.82268 A9 1.89025 0.00051 -0.00002 0.00220 0.00219 1.89244 A10 2.18289 -0.00140 0.00696 -0.00322 0.00372 2.18661 A11 1.98250 -0.00094 -0.00803 0.00043 -0.00761 1.97488 A12 2.11747 0.00232 0.00101 0.00268 0.00368 2.12115 A13 2.06220 -0.00118 0.00851 -0.00147 0.00703 2.06924 A14 1.88704 0.00038 -0.00203 0.00025 -0.00179 1.88525 A15 1.84733 0.00063 -0.00506 0.00163 -0.00345 1.84387 A16 1.92346 0.00016 -0.00213 0.00046 -0.00167 1.92179 A17 1.88571 0.00033 0.00113 -0.00046 0.00069 1.88640 A18 1.84503 -0.00024 -0.00144 -0.00028 -0.00174 1.84330 A19 1.91049 -0.00012 -0.00379 0.00066 -0.00313 1.90736 A20 1.96289 -0.00015 0.00282 -0.00095 0.00187 1.96476 A21 1.89680 -0.00004 -0.00021 -0.00007 -0.00028 1.89651 A22 1.91820 0.00044 0.00017 0.00171 0.00189 1.92008 A23 1.88612 -0.00020 0.00115 -0.00144 -0.00030 1.88582 A24 1.88757 0.00007 -0.00012 0.00002 -0.00010 1.88747 A25 1.94397 0.00010 0.00098 -0.00004 0.00094 1.94491 A26 1.93965 -0.00002 0.00064 -0.00069 -0.00005 1.93961 A27 1.93649 0.00018 -0.00009 0.00048 0.00039 1.93689 A28 1.88361 -0.00011 -0.00104 0.00007 -0.00098 1.88263 A29 1.87981 -0.00015 -0.00104 0.00037 -0.00067 1.87914 A30 1.87756 -0.00001 0.00046 -0.00018 0.00029 1.87785 A31 1.93266 -0.00014 -0.00071 -0.00060 -0.00131 1.93135 A32 1.93547 0.00024 0.00015 0.00178 0.00193 1.93740 A33 1.97003 -0.00088 -0.00066 -0.00231 -0.00298 1.96705 A34 1.87652 -0.00002 -0.00020 0.00028 0.00008 1.87660 A35 1.86632 0.00054 0.00037 0.00122 0.00159 1.86791 A36 1.87878 0.00031 0.00113 -0.00027 0.00085 1.87964 A37 1.83064 0.00197 0.00111 0.00302 0.00413 1.83478 D1 -0.71417 -0.00051 0.02760 0.00263 0.03021 -0.68396 D2 -2.89639 0.00045 0.03339 0.00630 0.03970 -2.85669 D3 1.27880 -0.00010 0.03436 0.00356 0.03793 1.31673 D4 -2.79232 -0.00010 0.02236 0.00645 0.02878 -2.76354 D5 1.30864 0.00086 0.02815 0.01012 0.03827 1.34691 D6 -0.79935 0.00031 0.02911 0.00737 0.03650 -0.76285 D7 0.36655 0.00041 -0.07965 0.00106 -0.07856 0.28799 D8 -2.80257 -0.00058 -0.08225 -0.00384 -0.08607 -2.88863 D9 2.48484 0.00055 -0.08391 -0.00147 -0.08539 2.39945 D10 -0.68428 -0.00045 -0.08651 -0.00637 -0.09290 -0.77718 D11 -1.73056 0.00046 -0.08664 0.00152 -0.08513 -1.81569 D12 1.38350 -0.00054 -0.08923 -0.00339 -0.09263 1.29087 D13 -2.79342 -0.00002 0.00095 -0.00751 -0.00652 -2.79995 D14 1.29121 0.00034 -0.00101 -0.00720 -0.00818 1.28303 D15 -0.67920 0.00015 0.00399 -0.00776 -0.00377 -0.68298 D16 1.39454 -0.00047 -0.00047 -0.00352 -0.00401 1.39053 D17 -0.80402 -0.00011 -0.00244 -0.00321 -0.00566 -0.80968 D18 -2.77443 -0.00030 0.00256 -0.00378 -0.00126 -2.77568 D19 -0.63335 -0.00007 0.00200 -0.00639 -0.00438 -0.63773 D20 -2.83191 0.00030 0.00004 -0.00608 -0.00604 -2.83794 D21 1.48087 0.00010 0.00504 -0.00665 -0.00163 1.47924 D22 -3.11827 0.00075 0.00025 0.00241 0.00265 -3.11562 D23 -0.00305 -0.00026 -0.00214 -0.00239 -0.00453 -0.00758 D24 -3.03490 0.00050 -0.01301 -0.00285 -0.01586 -3.05076 D25 1.11076 0.00012 -0.01245 -0.00487 -0.01731 1.09346 D26 -0.97858 0.00016 -0.01391 -0.00426 -0.01816 -0.99674 D27 -0.85412 0.00021 -0.01080 -0.00330 -0.01410 -0.86822 D28 -2.99164 -0.00016 -0.01024 -0.00531 -0.01555 -3.00719 D29 1.20221 -0.00012 -0.01170 -0.00470 -0.01640 1.18581 D30 1.15387 0.00019 -0.01302 -0.00364 -0.01667 1.13719 D31 -0.98366 -0.00018 -0.01245 -0.00566 -0.01812 -1.00177 D32 -3.07300 -0.00014 -0.01392 -0.00504 -0.01897 -3.09197 D33 1.00686 -0.00002 0.00052 -0.00223 -0.00171 1.00515 D34 3.10779 -0.00010 0.00030 -0.00265 -0.00235 3.10544 D35 -1.08713 -0.00001 0.00125 -0.00300 -0.00175 -1.08888 D36 -3.11236 0.00000 0.00162 -0.00183 -0.00021 -3.11257 D37 -1.01143 -0.00008 0.00140 -0.00224 -0.00085 -1.01227 D38 1.07684 0.00001 0.00234 -0.00260 -0.00025 1.07659 D39 -1.05613 0.00021 0.00223 -0.00169 0.00055 -1.05558 D40 1.04480 0.00012 0.00201 -0.00210 -0.00009 1.04471 D41 3.13307 0.00022 0.00296 -0.00245 0.00050 3.13357 D42 3.09204 0.00013 0.00399 -0.00718 -0.00319 3.08885 D43 1.01032 0.00009 0.00461 -0.00829 -0.00368 1.00664 D44 -1.09942 0.00012 0.00351 -0.00761 -0.00409 -1.10351 D45 0.95887 0.00007 0.00679 -0.00861 -0.00182 0.95705 D46 -1.12285 0.00003 0.00741 -0.00972 -0.00231 -1.12516 D47 3.05060 0.00007 0.00631 -0.00903 -0.00272 3.04788 D48 -1.09646 0.00003 0.00539 -0.00784 -0.00245 -1.09891 D49 3.10501 -0.00001 0.00601 -0.00895 -0.00295 3.10206 D50 0.99527 0.00003 0.00491 -0.00827 -0.00336 0.99191 Item Value Threshold Converged? Maximum Force 0.005694 0.002500 NO RMS Force 0.000990 0.001667 YES Maximum Displacement 0.125840 0.010000 NO RMS Displacement 0.038001 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462349 0.000000 3 C 2.397738 1.519362 0.000000 4 O 2.699856 2.428706 1.210529 0.000000 5 C 2.452534 1.549850 2.583133 3.635650 0.000000 6 C 3.859586 2.656578 3.404426 4.599604 1.540382 7 C 4.943016 3.958814 4.677899 5.824251 2.510104 8 C 4.347333 3.215843 4.186137 5.353027 2.561010 9 O 3.616498 2.406191 1.361739 2.245867 2.886185 10 H 1.017211 2.046771 2.440586 2.295241 3.332468 11 H 1.016414 2.045874 3.268777 3.636117 2.791031 12 H 2.156646 1.107213 2.091148 2.977036 2.170926 13 H 2.788149 2.157987 2.714669 3.615904 1.096919 14 H 2.480692 2.128474 3.450766 4.378309 1.099605 15 H 4.261556 2.884762 3.128294 4.317368 2.156858 16 H 5.100075 4.202051 4.688033 5.742808 2.748115 17 H 5.912979 4.813894 5.431846 6.609951 3.477332 18 H 5.013158 4.276540 5.253061 6.359669 2.780918 19 H 5.426381 4.231387 5.033948 6.219593 3.510521 20 H 4.364690 3.537716 4.773467 5.881301 2.807433 21 H 4.120637 2.962460 3.836665 4.924527 2.875279 22 H 4.256457 3.217638 1.868628 2.250561 3.802344 6 7 8 9 10 6 C 0.000000 7 C 1.537422 0.000000 8 C 1.538414 2.519774 0.000000 9 O 3.102758 4.296279 3.993318 0.000000 10 H 4.663836 5.842251 5.098415 3.787759 0.000000 11 H 4.087692 5.120203 4.279636 4.407555 1.648281 12 H 2.756826 4.225102 2.774947 2.721732 2.553297 13 H 2.176680 2.667766 3.502779 2.952717 3.601974 14 H 2.152530 2.762822 2.760856 3.947088 3.483616 15 H 1.095244 2.146315 2.148411 2.415764 4.907824 16 H 2.190499 1.096557 3.486476 4.263488 5.966360 17 H 2.186542 1.096355 2.759711 4.842439 6.778531 18 H 2.186016 1.098254 2.787825 5.104942 5.988385 19 H 2.181611 2.727955 1.096553 4.601834 6.155857 20 H 2.187109 2.811333 1.098050 4.822898 5.195542 21 H 2.207005 3.494016 1.096407 3.732894 4.702315 22 H 4.037765 5.145653 4.929562 0.972728 4.243812 11 12 13 14 15 11 H 0.000000 12 H 2.366397 0.000000 13 H 3.334334 3.049019 0.000000 14 H 2.445334 2.616392 1.749750 0.000000 15 H 4.675881 2.958193 2.545341 3.052626 0.000000 16 H 5.433190 4.700469 2.445398 3.125132 2.503162 17 H 6.070207 4.918474 3.691724 3.769727 2.494537 18 H 5.004472 4.541684 3.005845 2.580847 3.069882 19 H 5.374875 3.756022 4.332612 3.752318 2.510261 20 H 4.063874 3.140939 3.775833 2.555561 3.071319 21 H 4.054484 2.193611 3.897070 3.179258 2.501327 22 H 5.122218 3.540174 3.725569 4.856427 3.264228 16 17 18 19 20 16 H 0.000000 17 H 1.772603 0.000000 18 H 1.771883 1.770879 0.000000 19 H 3.743502 2.511216 3.081571 0.000000 20 H 3.821397 3.160418 2.632264 1.770065 0.000000 21 H 4.357908 3.757090 3.822048 1.763092 1.771917 22 H 5.001139 5.641218 5.997311 5.474538 5.785753 21 22 21 H 0.000000 22 H 4.618129 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.512710 1.829976 -0.267130 2 6 0 0.775488 0.659543 0.207270 3 6 0 1.698966 -0.537980 0.060344 4 8 0 2.897834 -0.481266 -0.097390 5 6 0 -0.555291 0.549046 -0.579402 6 6 0 -1.696523 -0.294971 0.018930 7 6 0 -2.856895 -0.365824 -0.987143 8 6 0 -2.198506 0.259159 1.363427 9 8 0 1.050205 -1.730560 0.166145 10 1 0 2.483884 1.772743 0.029961 11 1 0 1.108646 2.676410 0.124507 12 1 0 0.540822 0.695999 1.288715 13 1 0 -0.322029 0.202867 -1.593788 14 1 0 -0.918076 1.580642 -0.694850 15 1 0 -1.329159 -1.313232 0.185507 16 1 0 -2.530725 -0.785812 -1.946133 17 1 0 -3.672749 -0.991271 -0.606100 18 1 0 -3.268481 0.633264 -1.183565 19 1 0 -3.044097 -0.332405 1.734176 20 1 0 -2.541975 1.296757 1.257906 21 1 0 -1.427709 0.240912 2.142945 22 1 0 1.744933 -2.405939 0.080027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5418024 0.9344931 0.8149124 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.3727471045 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674234664 A.U. after 12 cycles Convg = 0.4859D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003636064 RMS 0.000681119 Step number 20 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.37D-01 DXMaxT set to 8.92D-01 Eigenvalues --- 0.00061 0.00145 0.00256 0.00281 0.00466 Eigenvalues --- 0.00843 0.03020 0.03484 0.03750 0.04212 Eigenvalues --- 0.04511 0.04592 0.04794 0.04818 0.05183 Eigenvalues --- 0.05297 0.05381 0.05447 0.05473 0.05519 Eigenvalues --- 0.07233 0.09454 0.13079 0.15380 0.15887 Eigenvalues --- 0.16008 0.16016 0.16037 0.16070 0.16167 Eigenvalues --- 0.16331 0.16685 0.17849 0.18159 0.18598 Eigenvalues --- 0.18744 0.25202 0.26608 0.27275 0.27813 Eigenvalues --- 0.28234 0.29746 0.32151 0.33973 0.34306 Eigenvalues --- 0.34374 0.34542 0.34570 0.34624 0.34641 Eigenvalues --- 0.34695 0.34835 0.35005 0.36383 0.40667 Eigenvalues --- 0.43893 0.44135 0.60967 0.71018 1.05588 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.75173 -0.54135 -2.14456 0.18264 1.36348 DIIS coeff's: 0.68569 -0.20110 0.01138 -0.58171 0.47381 Cosine: 0.527 > 0.000 Length: 4.386 GDIIS step was calculated using 10 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.08311022 RMS(Int)= 0.02017569 Iteration 2 RMS(Cart)= 0.02890376 RMS(Int)= 0.00093140 Iteration 3 RMS(Cart)= 0.00123051 RMS(Int)= 0.00006853 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00006852 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006852 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76344 0.00042 0.00959 0.00051 0.01010 2.77354 R2 1.92225 0.00013 0.00172 0.00001 0.00173 1.92398 R3 1.92074 0.00039 0.00220 0.00016 0.00236 1.92311 R4 2.87118 0.00212 0.01017 0.00181 0.01199 2.88316 R5 2.92879 -0.00080 -0.01041 -0.00153 -0.01194 2.91685 R6 2.09233 -0.00005 -0.00283 -0.00067 -0.00350 2.08883 R7 2.28757 0.00177 0.00319 -0.00016 0.00304 2.29060 R8 2.57331 -0.00364 -0.01444 -0.00003 -0.01447 2.55884 R9 2.91090 0.00048 0.00462 0.00002 0.00463 2.91553 R10 2.07288 -0.00007 -0.00093 -0.00024 -0.00117 2.07170 R11 2.07795 -0.00007 0.00050 -0.00006 0.00044 2.07839 R12 2.90531 -0.00012 -0.00130 -0.00058 -0.00187 2.90343 R13 2.90718 -0.00059 -0.00222 0.00023 -0.00198 2.90520 R14 2.06971 0.00048 0.00278 0.00055 0.00332 2.07303 R15 2.07219 -0.00009 -0.00046 -0.00011 -0.00058 2.07161 R16 2.07181 -0.00003 -0.00008 0.00019 0.00011 2.07192 R17 2.07540 -0.00007 -0.00016 -0.00002 -0.00017 2.07523 R18 2.07218 -0.00011 -0.00062 0.00032 -0.00030 2.07188 R19 2.07501 0.00022 0.00005 0.00013 0.00018 2.07520 R20 2.07191 -0.00020 -0.00081 -0.00019 -0.00100 2.07091 R21 1.83819 0.00331 0.00659 0.00000 0.00659 1.84478 A1 1.91935 -0.00062 -0.01041 -0.00145 -0.01179 1.90756 A2 1.91890 -0.00014 -0.00870 0.00081 -0.00782 1.91108 A3 1.89006 0.00014 -0.01064 -0.00047 -0.01096 1.87909 A4 1.86821 0.00077 -0.01349 0.00138 -0.01198 1.85624 A5 1.90210 0.00028 0.00552 -0.00032 0.00506 1.90716 A6 1.97943 -0.00038 -0.00590 -0.00087 -0.00661 1.97282 A7 2.00052 -0.00105 0.00118 0.00080 0.00192 2.00244 A8 1.82268 0.00002 0.00245 -0.00069 0.00205 1.82472 A9 1.89244 0.00031 0.00906 -0.00031 0.00875 1.90120 A10 2.18661 -0.00136 -0.01995 -0.00087 -0.02071 2.16590 A11 1.97488 -0.00012 0.01095 0.00096 0.01202 1.98691 A12 2.12115 0.00146 0.00908 -0.00007 0.00912 2.13027 A13 2.06924 -0.00164 -0.02009 -0.00017 -0.02023 2.04901 A14 1.88525 0.00048 0.00066 -0.00127 -0.00047 1.88477 A15 1.84387 0.00078 0.01385 0.00152 0.01545 1.85932 A16 1.92179 0.00039 0.00225 -0.00104 0.00127 1.92306 A17 1.88640 0.00040 0.00243 0.00049 0.00279 1.88919 A18 1.84330 -0.00029 0.00331 0.00073 0.00415 1.84744 A19 1.90736 0.00022 0.00449 0.00314 0.00761 1.91497 A20 1.96476 -0.00035 -0.00308 0.00080 -0.00229 1.96248 A21 1.89651 -0.00003 -0.00361 -0.00004 -0.00365 1.89286 A22 1.92008 0.00030 0.00630 -0.00085 0.00543 1.92552 A23 1.88582 -0.00026 -0.00537 -0.00132 -0.00668 1.87914 A24 1.88747 0.00011 0.00090 -0.00188 -0.00096 1.88650 A25 1.94491 0.00002 -0.00144 0.00034 -0.00110 1.94380 A26 1.93961 -0.00008 0.00011 -0.00189 -0.00178 1.93782 A27 1.93689 0.00019 0.00066 0.00129 0.00195 1.93884 A28 1.88263 -0.00002 0.00018 0.00026 0.00044 1.88307 A29 1.87914 -0.00009 0.00014 0.00092 0.00106 1.88020 A30 1.87785 -0.00002 0.00039 -0.00089 -0.00050 1.87734 A31 1.93135 0.00003 0.00067 0.00072 0.00138 1.93273 A32 1.93740 0.00007 0.00015 0.00049 0.00064 1.93804 A33 1.96705 -0.00064 -0.00548 -0.00062 -0.00610 1.96096 A34 1.87660 -0.00003 0.00075 -0.00042 0.00032 1.87692 A35 1.86791 0.00034 0.00419 -0.00010 0.00409 1.87200 A36 1.87964 0.00026 0.00009 -0.00011 -0.00002 1.87962 A37 1.83478 0.00155 0.00894 0.00158 0.01051 1.84529 D1 -0.68396 -0.00035 -0.09611 0.00835 -0.08768 -0.77164 D2 -2.85669 0.00028 -0.09221 0.00670 -0.08556 -2.94225 D3 1.31673 -0.00005 -0.10370 0.00790 -0.09594 1.22080 D4 -2.76354 -0.00005 -0.07202 0.00933 -0.06253 -2.82607 D5 1.34691 0.00058 -0.06812 0.00768 -0.06042 1.28649 D6 -0.76285 0.00025 -0.07960 0.00887 -0.07079 -0.83364 D7 0.28799 0.00022 0.27744 -0.01100 0.26629 0.55428 D8 -2.88863 -0.00039 0.29669 -0.01055 0.28609 -2.60254 D9 2.39945 0.00046 0.27522 -0.00990 0.26533 2.66478 D10 -0.77718 -0.00015 0.29446 -0.00945 0.28513 -0.49204 D11 -1.81569 0.00028 0.28884 -0.01030 0.27852 -1.53717 D12 1.29087 -0.00033 0.30808 -0.00985 0.29832 1.58919 D13 -2.79995 0.00003 -0.07818 0.00042 -0.07785 -2.87780 D14 1.28303 0.00035 -0.06647 0.00316 -0.06337 1.21966 D15 -0.68298 0.00010 -0.07748 0.00217 -0.07525 -0.75822 D16 1.39053 -0.00047 -0.06573 -0.00166 -0.06742 1.32311 D17 -0.80968 -0.00015 -0.05402 0.00108 -0.05294 -0.86262 D18 -2.77568 -0.00039 -0.06503 0.00010 -0.06482 -2.84050 D19 -0.63773 -0.00008 -0.07602 -0.00106 -0.07713 -0.71486 D20 -2.83794 0.00025 -0.06431 0.00168 -0.06265 -2.90059 D21 1.47924 0.00000 -0.07533 0.00070 -0.07453 1.40471 D22 -3.11562 0.00051 -0.01894 -0.00061 -0.01938 -3.13500 D23 -0.00758 -0.00014 -0.00034 -0.00020 -0.00072 -0.00829 D24 -3.05076 0.00040 0.05970 -0.00236 0.05732 -2.99344 D25 1.09346 0.00010 0.05053 -0.00407 0.04643 1.13988 D26 -0.99674 0.00020 0.05370 -0.00219 0.05148 -0.94525 D27 -0.86822 0.00008 0.04664 -0.00525 0.04137 -0.82685 D28 -3.00719 -0.00022 0.03746 -0.00696 0.03047 -2.97671 D29 1.18581 -0.00012 0.04063 -0.00508 0.03553 1.22134 D30 1.13719 0.00016 0.05316 -0.00467 0.04854 1.18574 D31 -1.00177 -0.00014 0.04399 -0.00638 0.03765 -0.96412 D32 -3.09197 -0.00004 0.04715 -0.00450 0.04271 -3.04926 D33 1.00515 0.00008 0.02346 -0.00556 0.01790 1.02305 D34 3.10544 0.00000 0.02279 -0.00629 0.01650 3.12194 D35 -1.08888 0.00005 0.02379 -0.00782 0.01598 -1.07290 D36 -3.11257 -0.00001 0.02692 -0.00301 0.02391 -3.08866 D37 -1.01227 -0.00009 0.02625 -0.00374 0.02252 -0.98976 D38 1.07659 -0.00004 0.02725 -0.00526 0.02200 1.09859 D39 -1.05558 0.00014 0.02839 -0.00651 0.02188 -1.03370 D40 1.04471 0.00007 0.02773 -0.00724 0.02048 1.06519 D41 3.13357 0.00011 0.02873 -0.00876 0.01996 -3.12965 D42 3.08885 0.00020 0.03228 0.00405 0.03634 3.12518 D43 1.00664 0.00017 0.03082 0.00379 0.03461 1.04125 D44 -1.10351 0.00023 0.03441 0.00400 0.03841 -1.06510 D45 0.95705 -0.00005 0.02412 0.00007 0.02419 0.98124 D46 -1.12516 -0.00009 0.02265 -0.00018 0.02246 -1.10270 D47 3.04788 -0.00003 0.02624 0.00003 0.02626 3.07414 D48 -1.09891 0.00002 0.02651 0.00323 0.02974 -1.06917 D49 3.10206 -0.00001 0.02504 0.00298 0.02802 3.13008 D50 0.99191 0.00005 0.02863 0.00319 0.03182 1.02373 Item Value Threshold Converged? Maximum Force 0.003636 0.002500 NO RMS Force 0.000681 0.001667 YES Maximum Displacement 0.463618 0.010000 NO RMS Displacement 0.103937 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467694 0.000000 3 C 2.396447 1.525704 0.000000 4 O 2.728275 2.422920 1.212135 0.000000 5 C 2.456029 1.543533 2.584710 3.688039 0.000000 6 C 3.867334 2.637168 3.350905 4.556635 1.542833 7 C 4.965857 3.946141 4.618732 5.819471 2.518059 8 C 4.390960 3.214981 4.148667 5.263139 2.560223 9 O 3.562697 2.414837 1.354081 2.246116 2.798302 10 H 1.018124 2.044074 2.457530 2.319580 3.338226 11 H 1.017664 2.046160 3.276826 3.650316 2.761647 12 H 2.155350 1.105361 2.096878 2.871381 2.170565 13 H 2.759242 2.151649 2.735021 3.752528 1.096297 14 H 2.527800 2.134998 3.470840 4.456012 1.099837 15 H 4.227217 2.837751 3.028789 4.211803 2.157588 16 H 5.107728 4.184097 4.620077 5.767752 2.764354 17 H 5.930417 4.793930 5.356620 6.565181 3.483309 18 H 5.066471 4.282177 5.219432 6.390817 2.784001 19 H 5.458016 4.212949 4.958647 6.079772 3.511651 20 H 4.472999 3.582660 4.785770 5.861352 2.821497 21 H 4.125472 2.937200 3.794623 4.778686 2.850962 22 H 4.217353 3.232647 1.871669 2.263730 3.747788 6 7 8 9 10 6 C 0.000000 7 C 1.536430 0.000000 8 C 1.537365 2.522881 0.000000 9 O 3.016779 4.109525 4.027455 0.000000 10 H 4.652074 5.853460 5.100111 3.784188 0.000000 11 H 4.095666 5.139409 4.341325 4.390384 1.643473 12 H 2.762176 4.234897 2.793373 2.872851 2.508046 13 H 2.179298 2.661981 3.500327 2.783303 3.609011 14 H 2.156930 2.799050 2.745617 3.873765 3.520387 15 H 1.097002 2.141737 2.148064 2.316458 4.852985 16 H 2.188598 1.096251 3.487157 3.992870 5.975036 17 H 2.184428 1.096415 2.752556 4.676586 6.776446 18 H 2.186476 1.098163 2.804131 4.934693 6.031474 19 H 2.181566 2.744494 1.096393 4.606123 6.138400 20 H 2.186716 2.805610 1.098147 4.861461 5.263555 21 H 2.201363 3.493732 1.095880 3.861686 4.658595 22 H 3.956602 4.971102 4.937969 0.976218 4.254196 11 12 13 14 15 11 H 0.000000 12 H 2.379095 0.000000 13 H 3.259039 3.052658 0.000000 14 H 2.435881 2.597501 1.752190 0.000000 15 H 4.653847 2.946370 2.560008 3.054664 0.000000 16 H 5.431704 4.704101 2.452911 3.183621 2.488063 17 H 6.092686 4.922542 3.693586 3.794914 2.494775 18 H 5.049568 4.565506 2.977127 2.618195 3.067902 19 H 5.435882 3.756516 4.334330 3.752306 2.499219 20 H 4.189202 3.197360 3.775248 2.555589 3.072200 21 H 4.081326 2.186258 3.881320 3.122253 2.506208 22 H 5.117007 3.659218 3.619105 4.813618 3.159086 16 17 18 19 20 16 H 0.000000 17 H 1.772688 0.000000 18 H 1.772247 1.770529 0.000000 19 H 3.749943 2.517883 3.121866 0.000000 20 H 3.822286 3.133479 2.640380 1.770223 0.000000 21 H 4.352957 3.757191 3.828295 1.765204 1.771557 22 H 4.752886 5.469824 5.841553 5.441820 5.810185 21 22 21 H 0.000000 22 H 4.707110 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.575291 1.769083 -0.454054 2 6 0 0.785072 0.688905 0.148355 3 6 0 1.663455 -0.558031 0.111389 4 8 0 2.872268 -0.540548 0.199351 5 6 0 -0.555474 0.557045 -0.605330 6 6 0 -1.674019 -0.260765 0.073181 7 6 0 -2.840370 -0.457144 -0.907471 8 6 0 -2.172952 0.392384 1.372394 9 8 0 0.968506 -1.713612 -0.011954 10 1 0 2.525216 1.734684 -0.089315 11 1 0 1.176502 2.668119 -0.192627 12 1 0 0.578373 0.851223 1.222019 13 1 0 -0.344777 0.154630 -1.603096 14 1 0 -0.926041 1.580020 -0.766098 15 1 0 -1.277070 -1.252866 0.321333 16 1 0 -2.513584 -0.970692 -1.819198 17 1 0 -3.640224 -1.053726 -0.453104 18 1 0 -3.273884 0.507266 -1.204019 19 1 0 -2.977259 -0.201993 1.821707 20 1 0 -2.571715 1.397427 1.180552 21 1 0 -1.379942 0.486344 2.122900 22 1 0 1.636903 -2.425105 -0.016959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5368879 0.9475052 0.8248062 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.5199446867 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.673986563 A.U. after 14 cycles Convg = 0.6562D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004011929 RMS 0.000923472 Step number 21 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.60D-01 RLast= 7.64D-01 DXMaxT set to 4.46D-01 Eigenvalues --- 0.00046 0.00139 0.00274 0.00323 0.00595 Eigenvalues --- 0.00793 0.03195 0.03368 0.03582 0.04260 Eigenvalues --- 0.04431 0.04606 0.04805 0.04899 0.05012 Eigenvalues --- 0.05315 0.05372 0.05445 0.05485 0.05736 Eigenvalues --- 0.07406 0.09245 0.12934 0.14778 0.15997 Eigenvalues --- 0.16005 0.16011 0.16045 0.16090 0.16145 Eigenvalues --- 0.16231 0.16374 0.16974 0.17885 0.18595 Eigenvalues --- 0.20805 0.23422 0.26791 0.27229 0.27828 Eigenvalues --- 0.28526 0.29519 0.31173 0.34197 0.34325 Eigenvalues --- 0.34341 0.34542 0.34547 0.34629 0.34653 Eigenvalues --- 0.34719 0.34743 0.35070 0.35486 0.43869 Eigenvalues --- 0.43946 0.57066 0.59462 0.69065 1.06700 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.05300247 RMS(Int)= 0.00279551 Iteration 2 RMS(Cart)= 0.00390576 RMS(Int)= 0.00002491 Iteration 3 RMS(Cart)= 0.00001947 RMS(Int)= 0.00002215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77354 -0.00087 0.00000 -0.00541 -0.00541 2.76813 R2 1.92398 0.00009 0.00000 -0.00065 -0.00065 1.92332 R3 1.92311 0.00002 0.00000 -0.00081 -0.00081 1.92230 R4 2.88316 0.00235 0.00000 -0.00254 -0.00254 2.88062 R5 2.91685 0.00073 0.00000 0.00643 0.00643 2.92329 R6 2.08883 0.00101 0.00000 0.00119 0.00119 2.09002 R7 2.29060 0.00008 0.00000 -0.00115 -0.00115 2.28946 R8 2.55884 -0.00067 0.00000 0.00471 0.00471 2.56356 R9 2.91553 0.00050 0.00000 -0.00181 -0.00181 2.91372 R10 2.07170 -0.00008 0.00000 0.00050 0.00050 2.07220 R11 2.07839 0.00006 0.00000 -0.00035 -0.00035 2.07804 R12 2.90343 0.00016 0.00000 0.00081 0.00081 2.90425 R13 2.90520 0.00024 0.00000 0.00004 0.00004 2.90524 R14 2.07303 -0.00148 0.00000 -0.00150 -0.00150 2.07153 R15 2.07161 0.00003 0.00000 0.00017 0.00017 2.07178 R16 2.07192 0.00003 0.00000 -0.00004 -0.00004 2.07189 R17 2.07523 0.00007 0.00000 0.00006 0.00006 2.07529 R18 2.07188 -0.00002 0.00000 -0.00009 -0.00009 2.07179 R19 2.07520 0.00019 0.00000 0.00034 0.00034 2.07554 R20 2.07091 0.00017 0.00000 0.00027 0.00027 2.07118 R21 1.84478 0.00038 0.00000 -0.00155 -0.00155 1.84323 A1 1.90756 -0.00081 0.00000 0.00434 0.00433 1.91189 A2 1.91108 -0.00012 0.00000 0.00322 0.00320 1.91428 A3 1.87909 0.00030 0.00000 0.00471 0.00468 1.88378 A4 1.85624 -0.00207 0.00000 0.00869 0.00869 1.86492 A5 1.90716 -0.00070 0.00000 -0.00330 -0.00330 1.90386 A6 1.97282 0.00036 0.00000 0.00215 0.00214 1.97496 A7 2.00244 0.00395 0.00000 -0.00239 -0.00238 2.00005 A8 1.82472 -0.00054 0.00000 -0.00134 -0.00136 1.82336 A9 1.90120 -0.00089 0.00000 -0.00339 -0.00340 1.89780 A10 2.16590 -0.00201 0.00000 0.00866 0.00855 2.17446 A11 1.98691 0.00401 0.00000 -0.00674 -0.00685 1.98006 A12 2.13027 -0.00201 0.00000 -0.00228 -0.00239 2.12788 A13 2.04901 0.00300 0.00000 0.00972 0.00972 2.05873 A14 1.88477 -0.00108 0.00000 -0.00023 -0.00025 1.88452 A15 1.85932 -0.00074 0.00000 -0.00602 -0.00602 1.85330 A16 1.92306 -0.00030 0.00000 -0.00116 -0.00118 1.92188 A17 1.88919 -0.00152 0.00000 -0.00102 -0.00101 1.88818 A18 1.84744 0.00043 0.00000 -0.00263 -0.00264 1.84481 A19 1.91497 -0.00031 0.00000 -0.00343 -0.00343 1.91154 A20 1.96248 0.00014 0.00000 0.00037 0.00037 1.96284 A21 1.89286 0.00012 0.00000 0.00097 0.00097 1.89384 A22 1.92552 -0.00012 0.00000 -0.00140 -0.00140 1.92412 A23 1.87914 0.00013 0.00000 0.00212 0.00212 1.88126 A24 1.88650 0.00006 0.00000 0.00159 0.00159 1.88809 A25 1.94380 -0.00013 0.00000 0.00039 0.00039 1.94419 A26 1.93782 0.00024 0.00000 0.00046 0.00046 1.93828 A27 1.93884 0.00015 0.00000 0.00006 0.00006 1.93890 A28 1.88307 -0.00008 0.00000 -0.00074 -0.00074 1.88233 A29 1.88020 -0.00008 0.00000 -0.00047 -0.00047 1.87973 A30 1.87734 -0.00011 0.00000 0.00024 0.00024 1.87758 A31 1.93273 0.00003 0.00000 -0.00040 -0.00040 1.93233 A32 1.93804 -0.00006 0.00000 -0.00025 -0.00025 1.93779 A33 1.96096 0.00036 0.00000 0.00124 0.00124 1.96219 A34 1.87692 -0.00004 0.00000 -0.00018 -0.00018 1.87674 A35 1.87200 -0.00021 0.00000 -0.00089 -0.00089 1.87112 A36 1.87962 -0.00010 0.00000 0.00043 0.00043 1.88004 A37 1.84529 -0.00000 0.00000 -0.00050 -0.00050 1.84479 D1 -0.77164 0.00162 0.00000 0.05352 0.05352 -0.71812 D2 -2.94225 -0.00147 0.00000 0.05296 0.05296 -2.88929 D3 1.22080 -0.00008 0.00000 0.05820 0.05822 1.27901 D4 -2.82607 0.00180 0.00000 0.04341 0.04339 -2.78268 D5 1.28649 -0.00129 0.00000 0.04285 0.04284 1.32933 D6 -0.83364 0.00010 0.00000 0.04809 0.04809 -0.78555 D7 0.55428 0.00013 0.00000 -0.13411 -0.13409 0.42019 D8 -2.60254 -0.00092 0.00000 -0.16096 -0.16099 -2.76352 D9 2.66478 0.00021 0.00000 -0.13357 -0.13355 2.53123 D10 -0.49204 -0.00084 0.00000 -0.16042 -0.16044 -0.65248 D11 -1.53717 0.00095 0.00000 -0.13998 -0.13995 -1.67712 D12 1.58919 -0.00010 0.00000 -0.16683 -0.16685 1.42234 D13 -2.87780 0.00110 0.00000 0.05297 0.05297 -2.82482 D14 1.21966 0.00016 0.00000 0.04731 0.04731 1.26696 D15 -0.75822 0.00052 0.00000 0.05334 0.05333 -0.70489 D16 1.32311 0.00166 0.00000 0.04578 0.04579 1.36890 D17 -0.86262 0.00072 0.00000 0.04013 0.04013 -0.82249 D18 -2.84050 0.00108 0.00000 0.04615 0.04615 -2.79435 D19 -0.71486 0.00051 0.00000 0.05128 0.05129 -0.66357 D20 -2.90059 -0.00043 0.00000 0.04563 0.04563 -2.85497 D21 1.40471 -0.00007 0.00000 0.05165 0.05165 1.45636 D22 -3.13500 0.00099 0.00000 0.01780 0.01773 -3.11728 D23 -0.00829 -0.00004 0.00000 -0.00832 -0.00825 -0.01654 D24 -2.99344 -0.00033 0.00000 -0.01485 -0.01485 -3.00829 D25 1.13988 -0.00004 0.00000 -0.01081 -0.01081 1.12907 D26 -0.94525 -0.00028 0.00000 -0.01366 -0.01366 -0.95891 D27 -0.82685 0.00030 0.00000 -0.00844 -0.00844 -0.83529 D28 -2.97671 0.00059 0.00000 -0.00440 -0.00440 -2.98111 D29 1.22134 0.00035 0.00000 -0.00726 -0.00726 1.21408 D30 1.18574 -0.00020 0.00000 -0.01278 -0.01278 1.17296 D31 -0.96412 0.00008 0.00000 -0.00874 -0.00874 -0.97287 D32 -3.04926 -0.00016 0.00000 -0.01160 -0.01160 -3.06085 D33 1.02305 0.00003 0.00000 -0.00795 -0.00795 1.01509 D34 3.12194 0.00001 0.00000 -0.00831 -0.00831 3.11363 D35 -1.07290 0.00013 0.00000 -0.00767 -0.00767 -1.08057 D36 -3.08866 -0.00009 0.00000 -0.01082 -0.01082 -3.09948 D37 -0.98976 -0.00011 0.00000 -0.01118 -0.01118 -1.00094 D38 1.09859 0.00001 0.00000 -0.01054 -0.01054 1.08805 D39 -1.03370 -0.00001 0.00000 -0.00845 -0.00845 -1.04215 D40 1.06519 -0.00003 0.00000 -0.00881 -0.00880 1.05639 D41 -3.12965 0.00008 0.00000 -0.00816 -0.00816 -3.13781 D42 3.12518 -0.00023 0.00000 -0.00487 -0.00487 3.12032 D43 1.04125 -0.00016 0.00000 -0.00422 -0.00422 1.03703 D44 -1.06510 -0.00024 0.00000 -0.00545 -0.00545 -1.07055 D45 0.98124 0.00016 0.00000 0.00033 0.00033 0.98156 D46 -1.10270 0.00023 0.00000 0.00098 0.00098 -1.10172 D47 3.07414 0.00015 0.00000 -0.00025 -0.00025 3.07389 D48 -1.06917 0.00004 0.00000 -0.00238 -0.00238 -1.07155 D49 3.13008 0.00011 0.00000 -0.00173 -0.00173 3.12835 D50 1.02373 0.00003 0.00000 -0.00296 -0.00296 1.02078 Item Value Threshold Converged? Maximum Force 0.004012 0.002500 NO RMS Force 0.000923 0.001667 YES Maximum Displacement 0.276169 0.010000 NO RMS Displacement 0.053615 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464829 0.000000 3 C 2.400844 1.524357 0.000000 4 O 2.712813 2.426555 1.211528 0.000000 5 C 2.453658 1.546936 2.584478 3.664541 0.000000 6 C 3.861302 2.647022 3.384276 4.589183 1.541874 7 C 4.955591 3.952315 4.645540 5.824300 2.514582 8 C 4.362701 3.220845 4.186950 5.331097 2.559754 9 O 3.598847 2.410343 1.356576 2.246331 2.842326 10 H 1.017778 2.044271 2.447617 2.298417 3.333728 11 H 1.017235 2.045514 3.274425 3.638252 2.781310 12 H 2.154792 1.105990 2.095103 2.925888 2.171482 13 H 2.780293 2.154633 2.718645 3.682166 1.096563 14 H 2.498925 2.133224 3.461057 4.417560 1.099651 15 H 4.241163 2.855603 3.082445 4.275382 2.156888 16 H 5.107479 4.189284 4.641067 5.748086 2.757051 17 H 5.921478 4.803200 5.393715 6.593418 3.480601 18 H 5.043026 4.283986 5.236076 6.378434 2.783693 19 H 5.434239 4.222411 5.008950 6.167640 3.510738 20 H 4.423916 3.579278 4.807395 5.902184 2.819276 21 H 4.102322 2.946907 3.838658 4.876999 2.854294 22 H 4.250492 3.228462 1.872899 2.262865 3.777432 6 7 8 9 10 6 C 0.000000 7 C 1.536860 0.000000 8 C 1.537384 2.522018 0.000000 9 O 3.060743 4.193149 4.024771 0.000000 10 H 4.656477 5.847225 5.099732 3.789024 0.000000 11 H 4.088594 5.137960 4.295199 4.405624 1.645656 12 H 2.755916 4.229849 2.791666 2.789207 2.532088 13 H 2.177795 2.659785 3.499858 2.864987 3.606222 14 H 2.155202 2.787577 2.748076 3.911532 3.498980 15 H 1.096207 2.143121 2.148684 2.361970 4.875469 16 H 2.189329 1.096341 3.487048 4.107925 5.968444 17 H 2.185123 1.096394 2.756805 4.749950 6.776250 18 H 2.186927 1.098196 2.798134 5.014280 6.013083 19 H 2.181256 2.742969 1.096346 4.608706 6.143770 20 H 2.186692 2.803796 1.098328 4.862599 5.244310 21 H 2.202364 3.493875 1.096022 3.821240 4.669848 22 H 4.000842 5.048576 4.951752 0.975397 4.256387 11 12 13 14 15 11 H 0.000000 12 H 2.366920 0.000000 13 H 3.313162 3.049752 0.000000 14 H 2.445759 2.614988 1.750505 0.000000 15 H 4.657302 2.934733 2.555881 3.053435 0.000000 16 H 5.446985 4.696572 2.444783 3.164144 2.493440 17 H 6.085068 4.917991 3.688891 3.787520 2.493723 18 H 5.041488 4.564129 2.983262 2.608004 3.068772 19 H 5.389302 3.753757 4.332820 3.752122 2.500753 20 H 4.126758 3.199989 3.774926 2.556062 3.072417 21 H 4.028896 2.187120 3.883414 3.132149 2.507314 22 H 5.129585 3.594474 3.670410 4.837927 3.212165 16 17 18 19 20 16 H 0.000000 17 H 1.772269 0.000000 18 H 1.772045 1.770692 0.000000 19 H 3.751471 2.521790 3.112885 0.000000 20 H 3.818559 3.139411 2.632539 1.770215 0.000000 21 H 4.354448 3.760667 3.824134 1.764704 1.772094 22 H 4.854737 5.546028 5.913098 5.466212 5.821441 21 22 21 H 0.000000 22 H 4.692233 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.538520 1.802641 -0.374549 2 6 0 0.780429 0.674492 0.171622 3 6 0 1.685797 -0.548915 0.086478 4 8 0 2.896037 -0.507590 0.048933 5 6 0 -0.554726 0.542219 -0.598364 6 6 0 -1.687290 -0.275887 0.053846 7 6 0 -2.842227 -0.442354 -0.946329 8 6 0 -2.198680 0.362682 1.355483 9 8 0 1.008582 -1.724174 0.107573 10 1 0 2.501872 1.754626 -0.049709 11 1 0 1.139015 2.676983 -0.041849 12 1 0 0.559557 0.780335 1.250152 13 1 0 -0.331798 0.148159 -1.597098 14 1 0 -0.919636 1.567271 -0.757555 15 1 0 -1.302982 -1.274774 0.290914 16 1 0 -2.506702 -0.935508 -1.866213 17 1 0 -3.650944 -1.045687 -0.517322 18 1 0 -3.266897 0.531251 -1.225224 19 1 0 -3.016332 -0.229598 1.782829 20 1 0 -2.583749 1.374987 1.173042 21 1 0 -1.417176 0.435908 2.120436 22 1 0 1.689355 -2.421746 0.070967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5413576 0.9404367 0.8171816 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.7896143866 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674312140 A.U. after 12 cycles Convg = 0.7946D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001804412 RMS 0.000430463 Step number 22 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 4.17D-01 DXMaxT set to 6.31D-01 Eigenvalues --- 0.00025 0.00126 0.00280 0.00312 0.00571 Eigenvalues --- 0.00770 0.03291 0.03495 0.03830 0.04105 Eigenvalues --- 0.04337 0.04527 0.04775 0.04840 0.04986 Eigenvalues --- 0.05309 0.05366 0.05442 0.05479 0.05764 Eigenvalues --- 0.07311 0.09275 0.12798 0.14416 0.15970 Eigenvalues --- 0.15985 0.16009 0.16037 0.16047 0.16094 Eigenvalues --- 0.16153 0.16362 0.16880 0.17743 0.18716 Eigenvalues --- 0.20623 0.21775 0.26563 0.27221 0.27761 Eigenvalues --- 0.27949 0.28971 0.31001 0.33501 0.34302 Eigenvalues --- 0.34329 0.34477 0.34544 0.34606 0.34635 Eigenvalues --- 0.34652 0.34748 0.34841 0.35198 0.43784 Eigenvalues --- 0.43914 0.44188 0.50878 0.64677 1.04366 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15736 -0.39107 0.23371 Cosine: 0.967 > 0.500 Length: 1.162 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.05941128 RMS(Int)= 0.00355406 Iteration 2 RMS(Cart)= 0.00494624 RMS(Int)= 0.00002526 Iteration 3 RMS(Cart)= 0.00002853 RMS(Int)= 0.00001892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76813 -0.00022 -0.00321 -0.00151 -0.00473 2.76340 R2 1.92332 0.00013 -0.00051 0.00017 -0.00034 1.92298 R3 1.92230 0.00004 -0.00068 0.00019 -0.00049 1.92181 R4 2.88062 0.00120 -0.00320 0.00256 -0.00064 2.87998 R5 2.92329 0.00000 0.00380 0.00090 0.00470 2.92799 R6 2.09002 0.00070 0.00100 0.00099 0.00199 2.09201 R7 2.28946 0.00066 -0.00089 0.00103 0.00014 2.28959 R8 2.56356 -0.00166 0.00412 -0.00442 -0.00030 2.56326 R9 2.91372 0.00039 -0.00137 0.00166 0.00029 2.91401 R10 2.07220 -0.00002 0.00035 0.00022 0.00058 2.07278 R11 2.07804 -0.00003 -0.00016 -0.00074 -0.00089 2.07715 R12 2.90425 0.00003 0.00057 -0.00036 0.00021 2.90445 R13 2.90524 0.00003 0.00047 -0.00113 -0.00066 2.90457 R14 2.07153 -0.00054 -0.00101 0.00036 -0.00066 2.07087 R15 2.07178 0.00000 0.00016 -0.00018 -0.00002 2.07177 R16 2.07189 0.00003 -0.00003 0.00009 0.00005 2.07194 R17 2.07529 -0.00000 0.00005 -0.00014 -0.00009 2.07520 R18 2.07179 0.00001 0.00006 -0.00021 -0.00015 2.07164 R19 2.07554 0.00004 0.00001 0.00015 0.00016 2.07570 R20 2.07118 0.00010 0.00028 -0.00002 0.00025 2.07143 R21 1.84323 0.00089 -0.00179 0.00195 0.00016 1.84340 A1 1.91189 -0.00060 0.00344 -0.00216 0.00127 1.91316 A2 1.91428 -0.00010 0.00233 -0.00038 0.00195 1.91624 A3 1.88378 0.00020 0.00330 0.00083 0.00413 1.88791 A4 1.86492 -0.00096 0.00417 0.00745 0.01162 1.87654 A5 1.90386 -0.00000 -0.00170 0.00247 0.00079 1.90465 A6 1.97496 0.00009 0.00188 0.00058 0.00246 1.97742 A7 2.00005 0.00156 -0.00082 -0.00621 -0.00706 1.99300 A8 1.82336 -0.00030 -0.00069 -0.00353 -0.00428 1.81908 A9 1.89780 -0.00037 -0.00258 -0.00102 -0.00364 1.89416 A10 2.17446 -0.00125 0.00619 -0.00034 0.00576 2.18022 A11 1.98006 0.00180 -0.00389 -0.00287 -0.00684 1.97322 A12 2.12788 -0.00056 -0.00251 0.00291 0.00032 2.12820 A13 2.05873 0.00065 0.00626 -0.00458 0.00168 2.06041 A14 1.88452 -0.00025 0.00007 0.00032 0.00039 1.88491 A15 1.85330 -0.00007 -0.00456 0.00290 -0.00167 1.85164 A16 1.92188 0.00002 -0.00048 -0.00008 -0.00056 1.92132 A17 1.88818 -0.00047 -0.00081 0.00299 0.00218 1.89036 A18 1.84481 0.00006 -0.00138 -0.00116 -0.00254 1.84226 A19 1.91154 -0.00004 -0.00232 0.00248 0.00016 1.91170 A20 1.96284 -0.00004 0.00059 -0.00299 -0.00240 1.96045 A21 1.89384 0.00005 0.00101 -0.00053 0.00047 1.89431 A22 1.92412 -0.00003 -0.00149 0.00199 0.00049 1.92461 A23 1.88126 0.00002 0.00189 -0.00142 0.00047 1.88173 A24 1.88809 0.00004 0.00047 0.00044 0.00092 1.88901 A25 1.94419 -0.00009 0.00032 -0.00065 -0.00033 1.94387 A26 1.93828 0.00018 0.00049 0.00016 0.00065 1.93893 A27 1.93890 0.00004 -0.00045 0.00089 0.00045 1.93935 A28 1.88233 -0.00005 -0.00022 -0.00043 -0.00065 1.88168 A29 1.87973 -0.00004 -0.00032 -0.00012 -0.00044 1.87929 A30 1.87758 -0.00006 0.00015 0.00013 0.00028 1.87786 A31 1.93233 0.00006 -0.00039 0.00109 0.00070 1.93303 A32 1.93779 -0.00009 -0.00019 -0.00049 -0.00067 1.93712 A33 1.96219 0.00017 0.00162 -0.00243 -0.00081 1.96138 A34 1.87674 -0.00001 -0.00010 0.00036 0.00025 1.87699 A35 1.87112 -0.00011 -0.00110 0.00128 0.00019 1.87130 A36 1.88004 -0.00002 0.00007 0.00033 0.00040 1.88045 A37 1.84479 0.00005 -0.00254 0.00630 0.00376 1.84855 D1 -0.71812 0.00074 0.02891 0.03915 0.06806 -0.65006 D2 -2.88929 -0.00056 0.02833 0.04055 0.06887 -2.82042 D3 1.27901 -0.00015 0.03158 0.03972 0.07131 1.35032 D4 -2.78268 0.00091 0.02144 0.03965 0.06109 -2.72159 D5 1.32933 -0.00039 0.02086 0.04105 0.06190 1.39123 D6 -0.78555 0.00002 0.02411 0.04022 0.06434 -0.72121 D7 0.42019 -0.00028 -0.08334 -0.08059 -0.16391 0.25629 D8 -2.76352 -0.00047 -0.09220 -0.08860 -0.18081 -2.94433 D9 2.53123 0.00001 -0.08303 -0.07603 -0.15906 2.37218 D10 -0.65248 -0.00018 -0.09189 -0.08404 -0.17596 -0.82845 D11 -1.67712 0.00021 -0.08712 -0.08303 -0.17011 -1.84724 D12 1.42234 0.00002 -0.09598 -0.09104 -0.18702 1.23533 D13 -2.82482 0.00041 0.02653 0.02335 0.04988 -2.77495 D14 1.26696 0.00010 0.02226 0.02675 0.04900 1.31596 D15 -0.70489 0.00017 0.02598 0.02655 0.05252 -0.65237 D16 1.36890 0.00061 0.02296 0.01610 0.03908 1.40798 D17 -0.82249 0.00030 0.01869 0.01950 0.03820 -0.78430 D18 -2.79435 0.00037 0.02241 0.01930 0.04172 -2.75263 D19 -0.66357 0.00029 0.02610 0.02499 0.05108 -0.61249 D20 -2.85497 -0.00002 0.02182 0.02839 0.05021 -2.80476 D21 1.45636 0.00005 0.02555 0.02819 0.05373 1.51009 D22 -3.11728 0.00050 0.00732 0.01223 0.01949 -3.09779 D23 -0.01654 0.00030 -0.00113 0.00438 0.00331 -0.01323 D24 -3.00829 -0.00009 -0.01573 0.02569 0.00996 -2.99832 D25 1.12907 0.00000 -0.01255 0.02342 0.01087 1.13994 D26 -0.95891 -0.00005 -0.01418 0.02507 0.01089 -0.94802 D27 -0.83529 0.00011 -0.01100 0.02235 0.01136 -0.82393 D28 -2.98111 0.00020 -0.00781 0.02008 0.01226 -2.96885 D29 1.21408 0.00014 -0.00945 0.02173 0.01229 1.22637 D30 1.17296 -0.00006 -0.01336 0.02260 0.00924 1.18220 D31 -0.97287 0.00003 -0.01017 0.02032 0.01014 -0.96272 D32 -3.06085 -0.00003 -0.01181 0.02198 0.01017 -3.05068 D33 1.01509 0.00005 -0.00543 0.01611 0.01067 1.02576 D34 3.11363 0.00006 -0.00516 0.01523 0.01007 3.12370 D35 -1.08057 0.00013 -0.00494 0.01609 0.01115 -1.06942 D36 -3.09948 -0.00005 -0.00729 0.01538 0.00809 -3.09139 D37 -1.00094 -0.00004 -0.00702 0.01451 0.00748 -0.99346 D38 1.08805 0.00004 -0.00680 0.01537 0.00857 1.09662 D39 -1.04215 -0.00001 -0.00644 0.01619 0.00975 -1.03240 D40 1.05639 -0.00000 -0.00617 0.01531 0.00914 1.06553 D41 -3.13781 0.00008 -0.00595 0.01617 0.01023 -3.12758 D42 3.12032 -0.00006 -0.00926 0.02054 0.01128 3.13159 D43 1.03703 -0.00003 -0.00875 0.01969 0.01094 1.04797 D44 -1.07055 -0.00005 -0.00983 0.02129 0.01146 -1.05909 D45 0.98156 0.00004 -0.00560 0.01799 0.01239 0.99395 D46 -1.10172 0.00007 -0.00510 0.01715 0.01205 -1.08967 D47 3.07389 0.00005 -0.00618 0.01875 0.01257 3.08646 D48 -1.07155 0.00001 -0.00733 0.01833 0.01100 -1.06055 D49 3.12835 0.00004 -0.00682 0.01748 0.01066 3.13902 D50 1.02078 0.00002 -0.00790 0.01908 0.01118 1.03196 Item Value Threshold Converged? Maximum Force 0.001804 0.002500 YES RMS Force 0.000430 0.001667 YES Maximum Displacement 0.280264 0.010000 NO RMS Displacement 0.059754 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462328 0.000000 3 C 2.408875 1.524019 0.000000 4 O 2.704567 2.429910 1.211599 0.000000 5 C 2.454396 1.549423 2.580418 3.624677 0.000000 6 C 3.854158 2.650623 3.402360 4.595470 1.542027 7 C 4.954893 3.955069 4.648332 5.788410 2.514941 8 C 4.333052 3.227361 4.223841 5.391617 2.557536 9 O 3.625304 2.404527 1.356419 2.246450 2.899533 10 H 1.017598 2.042804 2.435739 2.284368 3.326930 11 H 1.016976 2.044450 3.271033 3.631653 2.813315 12 H 2.155112 1.107045 2.092221 2.986386 2.171717 13 H 2.806340 2.157323 2.698510 3.588107 1.096868 14 H 2.479783 2.133769 3.450854 4.366822 1.099178 15 H 4.241321 2.855067 3.107374 4.300145 2.157119 16 H 5.124713 4.191852 4.629852 5.675683 2.762026 17 H 5.917552 4.807094 5.408734 6.583171 3.481331 18 H 5.031894 4.285271 5.230831 6.326873 2.779173 19 H 5.404703 4.224703 5.044451 6.233307 3.509490 20 H 4.395840 3.595733 4.843303 5.952988 2.820807 21 H 4.056382 2.946684 3.885865 4.976155 2.845778 22 H 4.279103 3.225931 1.875378 2.266632 3.817967 6 7 8 9 10 6 C 0.000000 7 C 1.536971 0.000000 8 C 1.537034 2.522255 0.000000 9 O 3.112545 4.270624 4.037811 0.000000 10 H 4.654639 5.841064 5.100771 3.775251 0.000000 11 H 4.089622 5.165930 4.251502 4.402971 1.647767 12 H 2.741180 4.221350 2.793676 2.691417 2.559693 13 H 2.177746 2.655050 3.497341 2.964043 3.599213 14 H 2.156616 2.794194 2.742647 3.959839 3.483106 15 H 1.095860 2.143319 2.148806 2.410616 4.875785 16 H 2.189187 1.096333 3.486818 4.203149 5.963924 17 H 2.185709 1.096423 2.754458 4.824025 6.772791 18 H 2.187311 1.098147 2.802918 5.086082 6.000134 19 H 2.181393 2.749433 1.096265 4.614587 6.142556 20 H 2.185960 2.797897 1.098412 4.885334 5.252459 21 H 2.201582 3.494146 1.096155 3.804052 4.666601 22 H 4.046768 5.110442 4.978172 0.975483 4.244389 11 12 13 14 15 11 H 0.000000 12 H 2.350754 0.000000 13 H 3.381366 3.045502 0.000000 14 H 2.482542 2.635990 1.748682 0.000000 15 H 4.650975 2.894745 2.560761 3.053920 0.000000 16 H 5.502304 4.682370 2.446080 3.179240 2.489922 17 H 6.097674 4.904314 3.687819 3.790883 2.498047 18 H 5.073643 4.571293 2.967181 2.610976 3.068956 19 H 5.342365 3.741295 4.332182 3.751356 2.497504 20 H 4.096805 3.234533 3.771199 2.554656 3.072122 21 H 3.943985 2.180181 3.878355 3.114600 2.511040 22 H 5.128520 3.520937 3.737312 4.872259 3.260531 16 17 18 19 20 16 H 0.000000 17 H 1.771866 0.000000 18 H 1.771712 1.770860 0.000000 19 H 3.754206 2.526012 3.128829 0.000000 20 H 3.815574 3.126101 2.631012 1.770382 0.000000 21 H 4.353965 3.762483 3.825290 1.764868 1.772531 22 H 4.924325 5.613070 5.968197 5.488508 5.852235 21 22 21 H 0.000000 22 H 4.702365 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.509453 1.830233 -0.298927 2 6 0 0.775337 0.664104 0.190583 3 6 0 1.697518 -0.543059 0.068218 4 8 0 2.893567 -0.486168 -0.116727 5 6 0 -0.551766 0.531797 -0.598090 6 6 0 -1.694889 -0.284802 0.037741 7 6 0 -2.829489 -0.462264 -0.983763 8 6 0 -2.232100 0.365245 1.322777 9 8 0 1.056511 -1.722906 0.260428 10 1 0 2.486294 1.759634 -0.022698 11 1 0 1.124158 2.677036 0.111819 12 1 0 0.538807 0.717372 1.270752 13 1 0 -0.316172 0.137637 -1.594209 14 1 0 -0.910934 1.557262 -0.764262 15 1 0 -1.312920 -1.280255 0.290883 16 1 0 -2.476629 -0.971013 -1.888534 17 1 0 -3.649664 -1.056120 -0.563297 18 1 0 -3.244054 0.508306 -1.287172 19 1 0 -3.049069 -0.230043 1.747031 20 1 0 -2.625504 1.370609 1.120327 21 1 0 -1.461866 0.457645 2.097216 22 1 0 1.743093 -2.413230 0.200230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273486 0.9366238 0.8134649 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.1898710056 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674377800 A.U. after 14 cycles Convg = 0.5715D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001111172 RMS 0.000219511 Step number 23 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.64D-01 RLast= 4.80D-01 DXMaxT set to 6.31D-01 Eigenvalues --- 0.00093 0.00121 0.00275 0.00311 0.00578 Eigenvalues --- 0.00676 0.03331 0.03584 0.03933 0.04004 Eigenvalues --- 0.04473 0.04535 0.04824 0.04837 0.04969 Eigenvalues --- 0.05315 0.05370 0.05428 0.05477 0.05818 Eigenvalues --- 0.07188 0.09267 0.12827 0.14012 0.15725 Eigenvalues --- 0.15980 0.16009 0.16019 0.16044 0.16128 Eigenvalues --- 0.16193 0.16407 0.16753 0.17751 0.18963 Eigenvalues --- 0.20224 0.21647 0.23875 0.26765 0.27312 Eigenvalues --- 0.27869 0.28716 0.31695 0.31963 0.34291 Eigenvalues --- 0.34328 0.34474 0.34542 0.34577 0.34629 Eigenvalues --- 0.34654 0.34720 0.34810 0.35146 0.41018 Eigenvalues --- 0.43874 0.44017 0.49347 0.64499 1.03751 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.58700 0.50569 -0.03368 0.45892 -0.95998 DIIS coeff's: 0.44207 Cosine: 0.918 > 0.500 Length: 1.028 GDIIS step was calculated using 6 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03768908 RMS(Int)= 0.00126595 Iteration 2 RMS(Cart)= 0.00166036 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00001142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76340 0.00041 0.00263 0.00119 0.00382 2.76722 R2 1.92298 0.00007 0.00039 0.00018 0.00056 1.92354 R3 1.92181 -0.00004 0.00043 0.00016 0.00059 1.92240 R4 2.87998 -0.00012 0.00172 0.00156 0.00329 2.88326 R5 2.92799 -0.00007 -0.00240 -0.00167 -0.00407 2.92392 R6 2.09201 -0.00013 -0.00119 0.00061 -0.00058 2.09143 R7 2.28959 0.00050 0.00051 0.00083 0.00134 2.29093 R8 2.56326 -0.00111 -0.00258 -0.00208 -0.00466 2.55860 R9 2.91401 -0.00003 0.00069 0.00032 0.00101 2.91502 R10 2.07278 0.00009 -0.00026 -0.00003 -0.00029 2.07249 R11 2.07715 -0.00005 0.00026 -0.00015 0.00011 2.07726 R12 2.90445 -0.00007 -0.00072 0.00013 -0.00059 2.90387 R13 2.90457 0.00008 0.00015 -0.00019 -0.00004 2.90453 R14 2.07087 0.00017 0.00075 0.00011 0.00085 2.07173 R15 2.07177 0.00003 -0.00010 0.00004 -0.00006 2.07171 R16 2.07194 0.00001 -0.00005 0.00017 0.00012 2.07206 R17 2.07520 -0.00002 0.00004 -0.00003 0.00001 2.07521 R18 2.07164 0.00004 -0.00007 0.00018 0.00010 2.07174 R19 2.07570 -0.00005 -0.00001 -0.00005 -0.00006 2.07564 R20 2.07143 0.00002 -0.00030 0.00029 -0.00002 2.07142 R21 1.84340 0.00054 0.00123 0.00122 0.00244 1.84584 A1 1.91316 0.00013 -0.00190 -0.00151 -0.00342 1.90974 A2 1.91624 -0.00005 -0.00208 -0.00028 -0.00237 1.91387 A3 1.88791 -0.00005 -0.00296 -0.00020 -0.00318 1.88473 A4 1.87654 -0.00041 -0.00669 -0.00030 -0.00696 1.86958 A5 1.90465 0.00055 0.00032 0.00269 0.00299 1.90764 A6 1.97742 0.00000 -0.00178 0.00006 -0.00171 1.97571 A7 1.99300 -0.00026 0.00253 0.00025 0.00279 1.99579 A8 1.81908 0.00020 0.00268 -0.00216 0.00056 1.81964 A9 1.89416 -0.00011 0.00285 -0.00076 0.00210 1.89627 A10 2.18022 -0.00001 -0.00533 -0.00070 -0.00606 2.17416 A11 1.97322 -0.00024 0.00409 0.00109 0.00514 1.97836 A12 2.12820 0.00028 0.00145 0.00014 0.00154 2.12974 A13 2.06041 -0.00070 -0.00278 -0.00373 -0.00651 2.05390 A14 1.88491 0.00031 0.00016 0.00089 0.00104 1.88595 A15 1.85164 0.00018 0.00249 0.00130 0.00381 1.85545 A16 1.92132 0.00012 0.00069 0.00009 0.00077 1.92209 A17 1.89036 0.00025 -0.00119 0.00171 0.00051 1.89087 A18 1.84226 -0.00013 0.00107 0.00016 0.00124 1.84350 A19 1.91170 -0.00000 0.00087 0.00099 0.00186 1.91356 A20 1.96045 0.00007 0.00006 -0.00064 -0.00059 1.95986 A21 1.89431 -0.00005 -0.00033 -0.00041 -0.00074 1.89357 A22 1.92461 -0.00009 0.00086 -0.00063 0.00023 1.92483 A23 1.88173 0.00007 -0.00128 0.00078 -0.00049 1.88124 A24 1.88901 0.00000 -0.00026 -0.00005 -0.00031 1.88870 A25 1.94387 -0.00004 -0.00004 -0.00046 -0.00050 1.94337 A26 1.93893 0.00010 -0.00076 0.00122 0.00046 1.93939 A27 1.93935 -0.00006 0.00020 -0.00036 -0.00016 1.93919 A28 1.88168 0.00000 0.00039 0.00013 0.00051 1.88220 A29 1.87929 0.00001 0.00052 -0.00059 -0.00007 1.87922 A30 1.87786 -0.00001 -0.00027 0.00004 -0.00023 1.87763 A31 1.93303 0.00003 -0.00047 0.00102 0.00054 1.93357 A32 1.93712 -0.00015 0.00120 -0.00192 -0.00073 1.93639 A33 1.96138 0.00027 -0.00103 0.00143 0.00040 1.96179 A34 1.87699 0.00003 0.00007 -0.00023 -0.00016 1.87683 A35 1.87130 -0.00013 0.00067 -0.00038 0.00029 1.87159 A36 1.88045 -0.00005 -0.00041 0.00005 -0.00036 1.88009 A37 1.84855 -0.00048 0.00045 -0.00143 -0.00098 1.84757 D1 -0.65006 -0.00005 -0.03032 0.00389 -0.02642 -0.67648 D2 -2.82042 0.00019 -0.02937 0.00210 -0.02726 -2.84768 D3 1.35032 -0.00006 -0.03204 0.00111 -0.03093 1.31939 D4 -2.72159 -0.00004 -0.02429 0.00521 -0.01908 -2.74067 D5 1.39123 0.00021 -0.02334 0.00343 -0.01991 1.37131 D6 -0.72121 -0.00005 -0.02601 0.00244 -0.02359 -0.74480 D7 0.25629 -0.00031 0.08122 0.00606 0.08725 0.34354 D8 -2.94433 0.00034 0.08465 0.01613 0.10077 -2.84356 D9 2.37218 -0.00008 0.07840 0.00942 0.08784 2.46001 D10 -0.82845 0.00058 0.08183 0.01950 0.10136 -0.72709 D11 -1.84724 -0.00022 0.08503 0.00724 0.09225 -1.75498 D12 1.23533 0.00043 0.08846 0.01732 0.10578 1.34110 D13 -2.77495 -0.00026 -0.02427 0.01029 -0.01399 -2.78894 D14 1.31596 -0.00016 -0.02318 0.01229 -0.01090 1.30506 D15 -0.65237 -0.00024 -0.02569 0.01109 -0.01461 -0.66698 D16 1.40798 0.00005 -0.01764 0.00856 -0.00909 1.39889 D17 -0.78430 0.00015 -0.01656 0.01056 -0.00600 -0.79029 D18 -2.75263 0.00007 -0.01907 0.00936 -0.00970 -2.76233 D19 -0.61249 0.00003 -0.02444 0.01160 -0.01284 -0.62533 D20 -2.80476 0.00012 -0.02335 0.01360 -0.00975 -2.81451 D21 1.51009 0.00004 -0.02587 0.01240 -0.01346 1.49664 D22 -3.09779 -0.00035 -0.00633 -0.00208 -0.00838 -3.10617 D23 -0.01323 0.00028 -0.00315 0.00763 0.00445 -0.00877 D24 -2.99832 -0.00002 -0.00200 0.02052 0.01851 -2.97981 D25 1.13994 0.00004 -0.00375 0.02105 0.01729 1.15723 D26 -0.94802 0.00003 -0.00324 0.02178 0.01853 -0.92949 D27 -0.82393 -0.00004 -0.00343 0.01881 0.01538 -0.80855 D28 -2.96885 0.00002 -0.00518 0.01934 0.01416 -2.95469 D29 1.22637 0.00001 -0.00466 0.02007 0.01540 1.24177 D30 1.18220 0.00001 -0.00245 0.02000 0.01756 1.19976 D31 -0.96272 0.00008 -0.00420 0.02053 0.01634 -0.94638 D32 -3.05068 0.00007 -0.00368 0.02126 0.01758 -3.03310 D33 1.02576 -0.00005 -0.00531 0.00994 0.00463 1.03039 D34 3.12370 0.00000 -0.00536 0.01062 0.00525 3.12895 D35 -1.06942 0.00002 -0.00608 0.01124 0.00516 -1.06425 D36 -3.09139 -0.00002 -0.00408 0.00939 0.00532 -3.08607 D37 -0.99346 0.00003 -0.00413 0.01007 0.00594 -0.98752 D38 1.09662 0.00005 -0.00485 0.01069 0.00585 1.10247 D39 -1.03240 -0.00002 -0.00466 0.00944 0.00478 -1.02763 D40 1.06553 0.00003 -0.00471 0.01012 0.00540 1.07093 D41 -3.12758 0.00004 -0.00543 0.01074 0.00531 -3.12227 D42 3.13159 -0.00002 -0.00717 0.01614 0.00896 3.14056 D43 1.04797 0.00002 -0.00772 0.01701 0.00928 1.05725 D44 -1.05909 0.00001 -0.00734 0.01732 0.00998 -1.04911 D45 0.99395 -0.00001 -0.00894 0.01576 0.00682 1.00077 D46 -1.08967 0.00004 -0.00950 0.01663 0.00714 -1.08253 D47 3.08646 0.00003 -0.00911 0.01694 0.00783 3.09429 D48 -1.06055 -0.00004 -0.00773 0.01520 0.00747 -1.05308 D49 3.13902 0.00000 -0.00828 0.01607 0.00779 -3.13638 D50 1.03196 -0.00001 -0.00789 0.01638 0.00848 1.04044 Item Value Threshold Converged? Maximum Force 0.001111 0.002500 YES RMS Force 0.000220 0.001667 YES Maximum Displacement 0.154077 0.010000 NO RMS Displacement 0.037518 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464352 0.000000 3 C 2.405746 1.525757 0.000000 4 O 2.705291 2.428313 1.212308 0.000000 5 C 2.456845 1.547272 2.582389 3.647017 0.000000 6 C 3.856182 2.644048 3.393762 4.595397 1.542563 7 C 4.962446 3.949982 4.634850 5.799656 2.516773 8 C 4.342821 3.228618 4.224895 5.379484 2.557460 9 O 3.612060 2.408068 1.353952 2.245823 2.864630 10 H 1.017896 2.042458 2.436356 2.278866 3.330627 11 H 1.017290 2.044846 3.271752 3.627054 2.805119 12 H 2.155472 1.106738 2.093937 2.953059 2.171182 13 H 2.804096 2.156103 2.703975 3.637853 1.096714 14 H 2.491437 2.134861 3.456190 4.393053 1.099238 15 H 4.231682 2.839208 3.087411 4.284291 2.157366 16 H 5.129271 4.184157 4.610493 5.694799 2.765832 17 H 5.923547 4.800704 5.393733 6.585815 3.483104 18 H 5.046631 4.285116 5.222468 6.345642 2.778723 19 H 5.411067 4.220519 5.036189 6.209277 3.509927 20 H 4.423084 3.610229 4.855588 5.957876 2.824031 21 H 4.056073 2.944747 3.891699 4.951089 2.841397 22 H 4.266016 3.229423 1.873507 2.265467 3.794949 6 7 8 9 10 6 C 0.000000 7 C 1.536660 0.000000 8 C 1.537013 2.522180 0.000000 9 O 3.086750 4.204092 4.064142 0.000000 10 H 4.651130 5.845549 5.099129 3.776945 0.000000 11 H 4.087899 5.169645 4.260132 4.405649 1.646363 12 H 2.737761 4.220016 2.798874 2.746061 2.546099 13 H 2.178663 2.651937 3.496511 2.892937 3.607956 14 H 2.157512 2.805653 2.735734 3.930805 3.493651 15 H 1.096311 2.143006 2.148887 2.383969 4.859451 16 H 2.188529 1.096301 3.486355 4.101242 5.968854 17 H 2.185810 1.096484 2.752188 4.769541 6.773363 18 H 2.186924 1.098153 2.805487 5.023361 6.012790 19 H 2.181807 2.753053 1.096319 4.635192 6.135133 20 H 2.185393 2.793954 1.098380 4.907942 5.269514 21 H 2.201842 3.494329 1.096146 3.871882 4.652973 22 H 4.027341 5.053212 5.000510 0.976776 4.245056 11 12 13 14 15 11 H 0.000000 12 H 2.355530 0.000000 13 H 3.365840 3.046350 0.000000 14 H 2.476683 2.632898 1.749431 0.000000 15 H 4.640541 2.880588 2.567470 3.054020 0.000000 16 H 5.502657 4.677663 2.446703 3.197306 2.487220 17 H 6.101213 4.901103 3.687591 3.798871 2.499994 18 H 5.083868 4.576345 2.955347 2.622315 3.068743 19 H 5.350219 3.739278 4.332789 3.748957 2.495144 20 H 4.123285 3.255178 3.768392 2.551496 3.071940 21 H 3.941918 2.181624 3.877048 3.096098 2.514368 22 H 5.130464 3.562510 3.687414 4.852435 3.239692 16 17 18 19 20 16 H 0.000000 17 H 1.772221 0.000000 18 H 1.771644 1.770764 0.000000 19 H 3.755457 2.527549 3.138120 0.000000 20 H 3.813361 3.116751 2.629631 1.770295 0.000000 21 H 4.353732 3.763012 3.825575 1.765090 1.772267 22 H 4.834606 5.563978 5.913674 5.504021 5.873218 21 22 21 H 0.000000 22 H 4.760629 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.525781 1.808398 -0.372793 2 6 0 0.776145 0.671956 0.166532 3 6 0 1.691966 -0.546112 0.092263 4 8 0 2.898845 -0.494118 -0.009869 5 6 0 -0.552260 0.519764 -0.612075 6 6 0 -1.690716 -0.273846 0.061424 7 6 0 -2.824241 -0.509165 -0.949056 8 6 0 -2.232031 0.432813 1.314428 9 8 0 1.031199 -1.722210 0.207876 10 1 0 2.495889 1.748018 -0.070540 11 1 0 1.137710 2.676674 -0.011716 12 1 0 0.545084 0.773958 1.244065 13 1 0 -0.322986 0.090375 -1.594846 14 1 0 -0.911997 1.539239 -0.811031 15 1 0 -1.301175 -1.253576 0.361897 16 1 0 -2.468569 -1.062614 -1.826021 17 1 0 -3.642325 -1.083542 -0.498381 18 1 0 -3.242690 0.442567 -1.302676 19 1 0 -3.039330 -0.150901 1.772099 20 1 0 -2.639963 1.421036 1.062547 21 1 0 -1.460358 0.575571 2.079724 22 1 0 1.716720 -2.417433 0.179280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5361265 0.9395140 0.8135455 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.4816663356 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674426376 A.U. after 12 cycles Convg = 0.5265D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000721915 RMS 0.000181416 Step number 24 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.82D-01 RLast= 2.53D-01 DXMaxT set to 7.60D-01 Eigenvalues --- 0.00097 0.00126 0.00280 0.00301 0.00556 Eigenvalues --- 0.00684 0.03378 0.03691 0.03824 0.04303 Eigenvalues --- 0.04488 0.04536 0.04801 0.04845 0.04987 Eigenvalues --- 0.05311 0.05370 0.05434 0.05476 0.05791 Eigenvalues --- 0.07231 0.09231 0.12918 0.15397 0.15705 Eigenvalues --- 0.15995 0.16011 0.16030 0.16049 0.16138 Eigenvalues --- 0.16341 0.16493 0.17267 0.17817 0.18672 Eigenvalues --- 0.20428 0.22313 0.25530 0.26693 0.27437 Eigenvalues --- 0.27944 0.28745 0.31683 0.32578 0.34293 Eigenvalues --- 0.34329 0.34449 0.34543 0.34576 0.34625 Eigenvalues --- 0.34672 0.34753 0.34818 0.35093 0.39967 Eigenvalues --- 0.43770 0.43971 0.47302 0.65118 1.04263 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.325 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.69286 -0.35085 -0.39798 -0.26575 0.47354 DIIS coeff's: -0.31908 -0.00839 0.42131 -0.68924 0.59906 DIIS coeff's: 0.05705 -0.07098 -0.14155 Cosine: 0.598 > 0.500 Length: 1.744 GDIIS step was calculated using 13 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01550586 RMS(Int)= 0.00018457 Iteration 2 RMS(Cart)= 0.00025592 RMS(Int)= 0.00002138 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76722 -0.00029 -0.00152 -0.00007 -0.00158 2.76564 R2 1.92354 0.00001 -0.00014 -0.00002 -0.00015 1.92339 R3 1.92240 -0.00008 -0.00030 -0.00007 -0.00037 1.92203 R4 2.88326 0.00008 -0.00107 -0.00026 -0.00132 2.88194 R5 2.92392 0.00023 0.00136 -0.00000 0.00136 2.92528 R6 2.09143 0.00024 0.00051 0.00002 0.00053 2.09196 R7 2.29093 -0.00021 -0.00032 -0.00000 -0.00032 2.29061 R8 2.55860 0.00001 0.00096 -0.00018 0.00078 2.55938 R9 2.91502 0.00000 -0.00039 -0.00005 -0.00044 2.91458 R10 2.07249 0.00001 0.00021 -0.00001 0.00020 2.07269 R11 2.07726 -0.00001 -0.00026 -0.00004 -0.00031 2.07695 R12 2.90387 0.00000 -0.00007 -0.00007 -0.00014 2.90372 R13 2.90453 0.00020 0.00084 -0.00017 0.00068 2.90521 R14 2.07173 -0.00034 -0.00034 0.00003 -0.00030 2.07142 R15 2.07171 0.00004 0.00000 0.00011 0.00011 2.07182 R16 2.07206 -0.00002 -0.00008 -0.00000 -0.00008 2.07197 R17 2.07521 0.00004 0.00006 0.00007 0.00013 2.07533 R18 2.07174 0.00003 0.00000 0.00016 0.00016 2.07190 R19 2.07564 -0.00001 -0.00010 0.00005 -0.00005 2.07558 R20 2.07142 0.00007 0.00019 0.00001 0.00020 2.07161 R21 1.84584 -0.00047 -0.00103 -0.00007 -0.00110 1.84474 A1 1.90974 -0.00008 0.00117 -0.00006 0.00111 1.91085 A2 1.91387 0.00003 0.00022 0.00142 0.00164 1.91551 A3 1.88473 0.00004 0.00147 0.00006 0.00153 1.88626 A4 1.86958 -0.00051 0.00193 0.00015 0.00208 1.87166 A5 1.90764 -0.00001 0.00105 0.00031 0.00137 1.90901 A6 1.97571 0.00008 0.00094 -0.00000 0.00094 1.97665 A7 1.99579 0.00072 -0.00181 -0.00074 -0.00256 1.99323 A8 1.81964 -0.00005 -0.00118 0.00052 -0.00068 1.81897 A9 1.89627 -0.00021 -0.00098 -0.00024 -0.00124 1.89503 A10 2.17416 -0.00015 0.00243 0.00046 0.00277 2.17692 A11 1.97836 0.00068 -0.00189 -0.00016 -0.00217 1.97619 A12 2.12974 -0.00053 -0.00021 -0.00031 -0.00064 2.12910 A13 2.05390 0.00047 0.00080 -0.00112 -0.00033 2.05357 A14 1.88595 -0.00011 0.00071 0.00063 0.00136 1.88731 A15 1.85545 -0.00017 -0.00064 -0.00029 -0.00095 1.85449 A16 1.92209 -0.00006 -0.00099 0.00053 -0.00044 1.92164 A17 1.89087 -0.00023 0.00074 0.00037 0.00109 1.89196 A18 1.84350 0.00006 -0.00077 -0.00007 -0.00083 1.84268 A19 1.91356 -0.00005 -0.00081 0.00072 -0.00010 1.91346 A20 1.95986 0.00005 -0.00041 0.00017 -0.00024 1.95962 A21 1.89357 -0.00000 0.00007 -0.00024 -0.00017 1.89340 A22 1.92483 -0.00009 -0.00087 -0.00055 -0.00143 1.92341 A23 1.88124 0.00006 0.00117 -0.00022 0.00094 1.88218 A24 1.88870 0.00004 0.00098 0.00011 0.00109 1.88979 A25 1.94337 -0.00006 -0.00025 0.00004 -0.00022 1.94315 A26 1.93939 0.00012 0.00056 0.00020 0.00077 1.94016 A27 1.93919 -0.00005 -0.00029 -0.00045 -0.00074 1.93845 A28 1.88220 -0.00002 0.00001 0.00009 0.00010 1.88229 A29 1.87922 0.00002 -0.00007 0.00021 0.00014 1.87936 A30 1.87763 -0.00002 0.00004 -0.00007 -0.00003 1.87760 A31 1.93357 0.00001 0.00010 0.00030 0.00040 1.93398 A32 1.93639 -0.00004 -0.00059 -0.00010 -0.00069 1.93570 A33 1.96179 0.00028 0.00173 0.00031 0.00204 1.96383 A34 1.87683 0.00000 -0.00008 0.00004 -0.00004 1.87679 A35 1.87159 -0.00015 -0.00100 0.00005 -0.00095 1.87064 A36 1.88009 -0.00012 -0.00025 -0.00063 -0.00088 1.87921 A37 1.84757 -0.00024 -0.00010 -0.00084 -0.00095 1.84662 D1 -0.67648 0.00034 0.01960 0.00258 0.02218 -0.65429 D2 -2.84768 -0.00021 0.01996 0.00320 0.02316 -2.82452 D3 1.31939 0.00001 0.01984 0.00330 0.02313 1.34252 D4 -2.74067 0.00033 0.01697 0.00170 0.01868 -2.72199 D5 1.37131 -0.00023 0.01733 0.00233 0.01965 1.39097 D6 -0.74480 -0.00000 0.01720 0.00243 0.01963 -0.72517 D7 0.34354 -0.00007 -0.04009 0.00056 -0.03952 0.30401 D8 -2.84356 -0.00012 -0.04101 0.00027 -0.04075 -2.88431 D9 2.46001 0.00002 -0.03851 0.00058 -0.03793 2.42208 D10 -0.72709 -0.00003 -0.03943 0.00029 -0.03916 -0.76624 D11 -1.75498 0.00011 -0.04149 0.00023 -0.04125 -1.79623 D12 1.34110 0.00006 -0.04241 -0.00006 -0.04247 1.29863 D13 -2.78894 0.00019 0.01725 0.00228 0.01953 -2.76942 D14 1.30506 0.00000 0.01733 0.00186 0.01920 1.32426 D15 -0.66698 0.00007 0.01818 0.00179 0.01998 -0.64700 D16 1.39889 0.00037 0.01523 0.00236 0.01758 1.41647 D17 -0.79029 0.00018 0.01531 0.00194 0.01725 -0.77304 D18 -2.76233 0.00025 0.01616 0.00187 0.01803 -2.74430 D19 -0.62533 0.00015 0.01847 0.00231 0.02077 -0.60456 D20 -2.81451 -0.00004 0.01855 0.00189 0.02044 -2.79408 D21 1.49664 0.00002 0.01939 0.00182 0.02122 1.51786 D22 -3.10617 0.00015 0.00327 0.00124 0.00448 -3.10169 D23 -0.00877 0.00010 0.00239 0.00098 0.00340 -0.00538 D24 -2.97981 -0.00014 -0.00332 0.00043 -0.00289 -2.98270 D25 1.15723 -0.00002 -0.00133 0.00051 -0.00082 1.15641 D26 -0.92949 -0.00009 -0.00235 0.00043 -0.00191 -0.93140 D27 -0.80855 0.00003 -0.00254 0.00088 -0.00166 -0.81021 D28 -2.95469 0.00016 -0.00055 0.00096 0.00041 -2.95429 D29 1.24177 0.00008 -0.00156 0.00088 -0.00069 1.24109 D30 1.19976 -0.00006 -0.00356 0.00129 -0.00228 1.19748 D31 -0.94638 0.00006 -0.00157 0.00137 -0.00021 -0.94659 D32 -3.03310 -0.00001 -0.00259 0.00129 -0.00130 -3.03440 D33 1.03039 -0.00001 -0.00455 -0.00220 -0.00675 1.02364 D34 3.12895 0.00001 -0.00433 -0.00193 -0.00626 3.12269 D35 -1.06425 0.00003 -0.00409 -0.00219 -0.00628 -1.07054 D36 -3.08607 -0.00005 -0.00622 -0.00187 -0.00810 -3.09417 D37 -0.98752 -0.00003 -0.00600 -0.00160 -0.00760 -0.99512 D38 1.10247 -0.00001 -0.00577 -0.00186 -0.00763 1.09484 D39 -1.02763 -0.00002 -0.00485 -0.00219 -0.00703 -1.03466 D40 1.07093 0.00000 -0.00463 -0.00191 -0.00654 1.06439 D41 -3.12227 0.00002 -0.00439 -0.00217 -0.00656 -3.12884 D42 3.14056 -0.00006 -0.00393 0.00232 -0.00162 3.13894 D43 1.05725 -0.00005 -0.00351 0.00213 -0.00138 1.05587 D44 -1.04911 -0.00006 -0.00397 0.00279 -0.00117 -1.05028 D45 1.00077 0.00004 -0.00196 0.00167 -0.00029 1.00048 D46 -1.08253 0.00005 -0.00154 0.00149 -0.00005 -1.08258 D47 3.09429 0.00004 -0.00199 0.00215 0.00016 3.09445 D48 -1.05308 -0.00001 -0.00345 0.00219 -0.00126 -1.05433 D49 -3.13638 0.00000 -0.00303 0.00201 -0.00102 -3.13740 D50 1.04044 -0.00000 -0.00349 0.00267 -0.00081 1.03963 Item Value Threshold Converged? Maximum Force 0.000722 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.071119 0.010000 NO RMS Displacement 0.015547 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463514 0.000000 3 C 2.406349 1.525056 0.000000 4 O 2.703288 2.429260 1.212138 0.000000 5 C 2.457955 1.547992 2.580275 3.636708 0.000000 6 C 3.853076 2.644204 3.400668 4.599273 1.542330 7 C 4.962077 3.950456 4.638961 5.794779 2.516433 8 C 4.329980 3.228018 4.235798 5.394758 2.557356 9 O 3.616920 2.406092 1.354367 2.245650 2.875238 10 H 1.017814 2.042425 2.430856 2.273184 3.329055 11 H 1.017093 2.045087 3.269309 3.624264 2.816924 12 H 2.155604 1.107018 2.093003 2.968102 2.171093 13 H 2.816137 2.157828 2.696114 3.613803 1.096820 14 H 2.485172 2.134642 3.451042 4.377669 1.099076 15 H 4.232175 2.839672 3.098886 4.295953 2.156917 16 H 5.131416 4.183202 4.611432 5.681867 2.762245 17 H 5.922270 4.801175 5.399525 6.585657 3.483031 18 H 5.045700 4.286649 5.225719 6.338129 2.780744 19 H 5.399427 4.220650 5.050468 6.229826 3.510083 20 H 4.405449 3.608150 4.861627 5.965454 2.822706 21 H 4.042332 2.946222 3.907783 4.977979 2.843624 22 H 4.269797 3.226889 1.872805 2.264100 3.801019 6 7 8 9 10 6 C 0.000000 7 C 1.536585 0.000000 8 C 1.537370 2.521159 0.000000 9 O 3.102759 4.225983 4.074682 0.000000 10 H 4.650008 5.843868 5.096034 3.771584 0.000000 11 H 4.087270 5.176772 4.243165 4.403897 1.647052 12 H 2.730471 4.214339 2.795155 2.723339 2.555641 13 H 2.178213 2.651855 3.496377 2.906903 3.608599 14 H 2.158003 2.804993 2.736508 3.939350 3.488021 15 H 1.096150 2.143527 2.149892 2.402057 4.860842 16 H 2.188351 1.096360 3.485840 4.127400 5.965623 17 H 2.186263 1.096441 2.754810 4.789181 6.772265 18 H 2.186375 1.098219 2.799922 5.044922 6.011122 19 H 2.182477 2.751993 1.096405 4.648743 6.133237 20 H 2.185189 2.792093 1.098351 4.917009 5.262763 21 H 2.203682 3.494555 1.096250 3.878367 4.652448 22 H 4.042324 5.072772 5.014202 0.976194 4.237766 11 12 13 14 15 11 H 0.000000 12 H 2.351654 0.000000 13 H 3.391445 3.044855 0.000000 14 H 2.490127 2.640810 1.748838 0.000000 15 H 4.638709 2.867065 2.566466 3.054102 0.000000 16 H 5.514070 4.670081 2.442363 3.191162 2.490331 17 H 6.105052 4.894278 3.686072 3.800356 2.498849 18 H 5.093851 4.574742 2.960212 2.623735 3.068793 19 H 5.332368 3.733422 4.332860 3.749574 2.497195 20 H 4.105180 3.257055 3.767096 2.551031 3.072285 21 H 3.917043 2.179746 3.879330 3.098744 2.517059 22 H 5.127084 3.544194 3.693421 4.856265 3.258778 16 17 18 19 20 16 H 0.000000 17 H 1.772295 0.000000 18 H 1.771835 1.770761 0.000000 19 H 3.756786 2.530229 3.130807 0.000000 20 H 3.809933 3.120576 2.622399 1.770314 0.000000 21 H 4.355027 3.765549 3.821532 1.764624 1.771758 22 H 4.857101 5.583358 5.932316 5.522727 5.883797 21 22 21 H 0.000000 22 H 4.772733 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.514780 1.814794 -0.359605 2 6 0 0.773294 0.668909 0.168619 3 6 0 1.696969 -0.542081 0.090356 4 8 0 2.900101 -0.485236 -0.045734 5 6 0 -0.551429 0.508433 -0.616005 6 6 0 -1.693271 -0.277702 0.059991 7 6 0 -2.823149 -0.520325 -0.952729 8 6 0 -2.240233 0.442418 1.303280 9 8 0 1.047431 -1.720252 0.246320 10 1 0 2.489093 1.750323 -0.072370 11 1 0 1.130533 2.676996 0.019130 12 1 0 0.536137 0.760827 1.246022 13 1 0 -0.318186 0.068769 -1.593403 14 1 0 -0.908745 1.525998 -0.827793 15 1 0 -1.305761 -1.254681 0.371265 16 1 0 -2.463039 -1.075946 -1.826578 17 1 0 -3.641306 -1.095110 -0.502815 18 1 0 -3.242764 0.429239 -1.310973 19 1 0 -3.051204 -0.135038 1.762599 20 1 0 -2.644980 1.428595 1.038690 21 1 0 -1.473814 0.592747 2.072544 22 1 0 1.737236 -2.410290 0.215151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5357600 0.9380509 0.8122218 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.3458962155 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674437056 A.U. after 11 cycles Convg = 0.6870D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000224367 RMS 0.000055204 Step number 25 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.66D+00 RLast= 1.28D-01 DXMaxT set to 7.60D-01 Eigenvalues --- 0.00091 0.00130 0.00272 0.00285 0.00395 Eigenvalues --- 0.00662 0.03347 0.03602 0.03831 0.04232 Eigenvalues --- 0.04327 0.04562 0.04754 0.04847 0.04997 Eigenvalues --- 0.05300 0.05369 0.05444 0.05474 0.05768 Eigenvalues --- 0.07311 0.09259 0.12858 0.15375 0.15654 Eigenvalues --- 0.15993 0.16010 0.16038 0.16049 0.16141 Eigenvalues --- 0.16197 0.16553 0.16917 0.17841 0.18804 Eigenvalues --- 0.20678 0.22815 0.26288 0.26585 0.27373 Eigenvalues --- 0.27908 0.28888 0.31490 0.32340 0.34290 Eigenvalues --- 0.34326 0.34402 0.34542 0.34573 0.34631 Eigenvalues --- 0.34659 0.34746 0.34823 0.35116 0.39470 Eigenvalues --- 0.43729 0.43952 0.46650 0.64394 1.04052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.220 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29597 0.12816 -0.33751 -0.08662 Cosine: 0.987 > 0.500 Length: 0.975 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02817103 RMS(Int)= 0.00034617 Iteration 2 RMS(Cart)= 0.00045774 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76564 -0.00001 0.00074 -0.00020 0.00054 2.76618 R2 1.92339 -0.00001 0.00016 -0.00001 0.00015 1.92354 R3 1.92203 -0.00003 0.00010 -0.00005 0.00005 1.92207 R4 2.88194 0.00006 0.00095 0.00022 0.00116 2.88310 R5 2.92528 0.00019 -0.00091 -0.00037 -0.00128 2.92400 R6 2.09196 0.00001 0.00008 0.00025 0.00033 2.09229 R7 2.29061 0.00004 0.00048 -0.00048 0.00001 2.29062 R8 2.55938 0.00000 -0.00177 0.00129 -0.00048 2.55890 R9 2.91458 -0.00001 0.00032 0.00010 0.00043 2.91501 R10 2.07269 0.00001 -0.00001 -0.00024 -0.00026 2.07243 R11 2.07695 0.00000 -0.00012 -0.00004 -0.00017 2.07679 R12 2.90372 0.00006 -0.00027 0.00006 -0.00021 2.90351 R13 2.90521 -0.00003 0.00013 0.00016 0.00028 2.90549 R14 2.07142 -0.00007 0.00021 0.00003 0.00024 2.07166 R15 2.07182 0.00001 0.00001 -0.00006 -0.00006 2.07176 R16 2.07197 -0.00000 0.00003 -0.00006 -0.00003 2.07195 R17 2.07533 -0.00002 0.00003 -0.00003 0.00000 2.07534 R18 2.07190 -0.00002 0.00008 -0.00010 -0.00002 2.07189 R19 2.07558 0.00000 -0.00003 -0.00007 -0.00010 2.07548 R20 2.07161 0.00002 0.00007 0.00011 0.00019 2.07180 R21 1.84474 0.00002 0.00073 -0.00124 -0.00051 1.84423 A1 1.91085 0.00000 -0.00101 -0.00065 -0.00166 1.90919 A2 1.91551 0.00000 -0.00035 -0.00010 -0.00045 1.91505 A3 1.88626 0.00000 -0.00054 -0.00020 -0.00074 1.88551 A4 1.87166 -0.00017 -0.00133 -0.00066 -0.00199 1.86966 A5 1.90901 0.00005 0.00174 0.00147 0.00321 1.91222 A6 1.97665 0.00001 -0.00023 -0.00115 -0.00139 1.97526 A7 1.99323 0.00018 -0.00018 0.00126 0.00107 1.99430 A8 1.81897 0.00004 -0.00033 -0.00068 -0.00102 1.81794 A9 1.89503 -0.00010 0.00021 -0.00036 -0.00015 1.89487 A10 2.17692 -0.00004 -0.00125 -0.00125 -0.00251 2.17441 A11 1.97619 0.00022 0.00094 0.00163 0.00257 1.97876 A12 2.12910 -0.00018 0.00049 -0.00051 -0.00003 2.12907 A13 2.05357 0.00010 -0.00271 -0.00259 -0.00530 2.04827 A14 1.88731 -0.00002 0.00088 0.00080 0.00167 1.88898 A15 1.85449 -0.00005 0.00119 0.00138 0.00257 1.85707 A16 1.92164 -0.00001 0.00015 0.00010 0.00024 1.92188 A17 1.89196 -0.00005 0.00073 0.00016 0.00090 1.89286 A18 1.84268 0.00002 0.00006 0.00048 0.00053 1.84321 A19 1.91346 -0.00003 0.00077 0.00087 0.00164 1.91510 A20 1.95962 -0.00001 -0.00053 -0.00104 -0.00156 1.95805 A21 1.89340 0.00002 -0.00033 -0.00013 -0.00045 1.89294 A22 1.92341 0.00002 -0.00028 0.00007 -0.00021 1.92319 A23 1.88218 0.00001 0.00011 -0.00015 -0.00004 1.88214 A24 1.88979 -0.00001 0.00027 0.00040 0.00067 1.89045 A25 1.94315 0.00002 -0.00030 -0.00013 -0.00044 1.94271 A26 1.94016 0.00002 0.00048 -0.00003 0.00045 1.94061 A27 1.93845 0.00000 -0.00025 -0.00003 -0.00028 1.93817 A28 1.88229 -0.00002 0.00019 0.00003 0.00022 1.88251 A29 1.87936 -0.00003 -0.00003 0.00011 0.00008 1.87944 A30 1.87760 0.00000 -0.00008 0.00006 -0.00002 1.87758 A31 1.93398 -0.00002 0.00041 0.00009 0.00050 1.93448 A32 1.93570 -0.00001 -0.00057 -0.00022 -0.00079 1.93491 A33 1.96383 0.00002 0.00070 0.00015 0.00085 1.96468 A34 1.87679 0.00002 -0.00006 0.00026 0.00020 1.87699 A35 1.87064 -0.00000 -0.00014 -0.00012 -0.00026 1.87037 A36 1.87921 0.00001 -0.00038 -0.00016 -0.00053 1.87868 A37 1.84662 -0.00002 -0.00037 0.00047 0.00010 1.84672 D1 -0.65429 0.00008 0.00125 -0.00557 -0.00432 -0.65862 D2 -2.82452 -0.00006 0.00126 -0.00760 -0.00634 -2.83087 D3 1.34252 0.00002 -0.00010 -0.00742 -0.00752 1.33501 D4 -2.72199 0.00008 0.00273 -0.00488 -0.00215 -2.72414 D5 1.39097 -0.00007 0.00273 -0.00691 -0.00418 1.38679 D6 -0.72517 0.00002 0.00138 -0.00673 -0.00535 -0.73052 D7 0.30401 -0.00001 0.01111 0.02626 0.03738 0.34139 D8 -2.88431 0.00005 0.01502 0.02311 0.03813 -2.84617 D9 2.42208 0.00005 0.01225 0.02846 0.04071 2.46279 D10 -0.76624 0.00010 0.01616 0.02531 0.04147 -0.72478 D11 -1.79623 0.00004 0.01218 0.02824 0.04043 -1.75580 D12 1.29863 0.00010 0.01609 0.02509 0.04119 1.33982 D13 -2.76942 0.00006 0.00416 0.01118 0.01534 -2.75407 D14 1.32426 0.00001 0.00530 0.01235 0.01765 1.34191 D15 -0.64700 0.00002 0.00427 0.01077 0.01504 -0.63196 D16 1.41647 0.00012 0.00473 0.01012 0.01485 1.43132 D17 -0.77304 0.00007 0.00587 0.01129 0.01716 -0.75588 D18 -2.74430 0.00008 0.00484 0.00971 0.01455 -2.72975 D19 -0.60456 0.00004 0.00512 0.01047 0.01559 -0.58897 D20 -2.79408 -0.00001 0.00626 0.01164 0.01790 -2.77617 D21 1.51786 -0.00000 0.00523 0.01006 0.01529 1.53314 D22 -3.10169 -0.00004 -0.00054 0.00160 0.00105 -3.10064 D23 -0.00538 0.00002 0.00318 -0.00148 0.00171 -0.00367 D24 -2.98270 -0.00003 0.00786 0.00899 0.01685 -2.96585 D25 1.15641 -0.00002 0.00803 0.00899 0.01702 1.17343 D26 -0.93140 -0.00002 0.00824 0.00922 0.01746 -0.91394 D27 -0.81021 0.00002 0.00702 0.00811 0.01513 -0.79508 D28 -2.95429 0.00003 0.00719 0.00811 0.01530 -2.93898 D29 1.24109 0.00003 0.00739 0.00834 0.01574 1.25683 D30 1.19748 0.00001 0.00757 0.00882 0.01640 1.21388 D31 -0.94659 0.00001 0.00775 0.00883 0.01657 -0.93002 D32 -3.03440 0.00002 0.00795 0.00906 0.01701 -3.01739 D33 1.02364 0.00001 0.00089 0.00420 0.00509 1.02873 D34 3.12269 0.00002 0.00125 0.00413 0.00537 3.12806 D35 -1.07054 0.00003 0.00130 0.00417 0.00547 -1.06507 D36 -3.09417 -0.00000 0.00056 0.00353 0.00409 -3.09008 D37 -0.99512 -0.00000 0.00092 0.00346 0.00438 -0.99074 D38 1.09484 0.00001 0.00097 0.00350 0.00447 1.09930 D39 -1.03466 0.00000 0.00079 0.00396 0.00475 -1.02991 D40 1.06439 0.00001 0.00115 0.00389 0.00503 1.06942 D41 -3.12884 0.00002 0.00120 0.00393 0.00512 -3.12371 D42 3.13894 -0.00001 0.00430 0.00147 0.00577 -3.13848 D43 1.05587 -0.00001 0.00448 0.00122 0.00570 1.06157 D44 -1.05028 -0.00002 0.00488 0.00148 0.00636 -1.04393 D45 1.00048 0.00002 0.00388 0.00102 0.00490 1.00538 D46 -1.08258 0.00002 0.00406 0.00078 0.00483 -1.07775 D47 3.09445 0.00001 0.00446 0.00103 0.00549 3.09994 D48 -1.05433 -0.00000 0.00375 0.00093 0.00468 -1.04965 D49 -3.13740 -0.00000 0.00393 0.00069 0.00462 -3.13278 D50 1.03963 -0.00001 0.00433 0.00095 0.00527 1.04490 Item Value Threshold Converged? Maximum Force 0.000224 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.092624 0.010000 NO RMS Displacement 0.028155 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463802 0.000000 3 C 2.405310 1.525671 0.000000 4 O 2.704886 2.428252 1.212142 0.000000 5 C 2.460415 1.547314 2.581114 3.646535 0.000000 6 C 3.849781 2.639572 3.405053 4.606198 1.542556 7 C 4.967404 3.947095 4.633552 5.800771 2.517980 8 C 4.320275 3.230188 4.254536 5.403773 2.556325 9 O 3.612269 2.408434 1.354111 2.245410 2.862334 10 H 1.017894 2.041595 2.429037 2.269124 3.330908 11 H 1.017118 2.045048 3.268890 3.621449 2.817447 12 H 2.155036 1.107193 2.092856 2.952229 2.170513 13 H 2.828854 2.158383 2.692272 3.633311 1.096684 14 H 2.485827 2.135956 3.450640 4.384443 1.098988 15 H 4.223313 2.826357 3.099605 4.298378 2.156872 16 H 5.142451 4.177563 4.596100 5.686180 2.766056 17 H 5.924146 4.796713 5.397714 6.591929 3.484450 18 H 5.053390 4.287238 5.220438 6.344143 2.779787 19 H 5.387945 4.218433 5.065310 6.234497 3.509659 20 H 4.404690 3.620169 4.883230 5.979839 2.823166 21 H 4.021506 2.947008 3.935892 4.987217 2.840178 22 H 4.265240 3.228434 1.872458 2.263849 3.793051 6 7 8 9 10 6 C 0.000000 7 C 1.536471 0.000000 8 C 1.537520 2.521000 0.000000 9 O 3.109210 4.200052 4.120516 0.000000 10 H 4.645322 5.846407 5.087124 3.770340 0.000000 11 H 4.077848 5.181402 4.221966 4.405019 1.646693 12 H 2.718974 4.206900 2.798200 2.744629 2.550966 13 H 2.178486 2.648011 3.494465 2.864248 3.620908 14 H 2.158806 2.815748 2.728595 3.927979 3.488583 15 H 1.096277 2.143488 2.150611 2.414383 4.849027 16 H 2.187913 1.096329 3.485451 4.070690 5.972388 17 H 2.186478 1.096427 2.752989 4.776498 6.771378 18 H 2.186074 1.098221 2.801546 5.018007 6.016981 19 H 2.182964 2.754473 1.096395 4.694514 6.120621 20 H 2.184712 2.788962 1.098298 4.955463 5.264328 21 H 2.204492 3.494975 1.096350 3.953119 4.633990 22 H 4.051842 5.051801 5.058931 0.975923 4.235529 11 12 13 14 15 11 H 0.000000 12 H 2.351829 0.000000 13 H 3.403168 3.042965 0.000000 14 H 2.492000 2.648541 1.749013 0.000000 15 H 4.621235 2.835746 2.572703 3.053842 0.000000 16 H 5.526941 4.657264 2.442585 3.208470 2.488117 17 H 6.103156 4.882677 3.684991 3.807719 2.501027 18 H 5.105177 4.579402 2.947552 2.634137 3.068632 19 H 5.309071 3.726432 4.332458 3.745431 2.496660 20 H 4.097143 3.281314 3.761540 2.544908 3.072417 21 H 3.877665 2.181490 3.878647 3.081727 2.520518 22 H 5.127118 3.558307 3.661439 4.847431 3.275325 16 17 18 19 20 16 H 0.000000 17 H 1.772400 0.000000 18 H 1.771864 1.770740 0.000000 19 H 3.757530 2.531158 3.137337 0.000000 20 H 3.808088 3.113571 2.620965 1.770395 0.000000 21 H 4.355329 3.765969 3.821771 1.764524 1.771450 22 H 4.806508 5.575258 5.908398 5.568908 5.921576 21 22 21 H 0.000000 22 H 4.844521 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.510586 1.804095 -0.408246 2 6 0 0.770382 0.670492 0.148313 3 6 0 1.700519 -0.538085 0.105207 4 8 0 2.907132 -0.474574 0.008567 5 6 0 -0.552822 0.482667 -0.631453 6 6 0 -1.694069 -0.272489 0.080427 7 6 0 -2.817580 -0.578814 -0.921886 8 6 0 -2.251523 0.513396 1.278591 9 8 0 1.053141 -1.719411 0.243013 10 1 0 2.482831 1.751292 -0.111497 11 1 0 1.120704 2.674936 -0.055887 12 1 0 0.532327 0.790885 1.222887 13 1 0 -0.321342 0.000656 -1.588949 14 1 0 -0.908636 1.490752 -0.886279 15 1 0 -1.301848 -1.228079 0.447622 16 1 0 -2.450552 -1.184149 -1.759022 17 1 0 -3.636713 -1.128414 -0.443227 18 1 0 -3.237788 0.346455 -1.338291 19 1 0 -3.058004 -0.044027 1.769455 20 1 0 -2.665028 1.478159 0.955320 21 1 0 -1.489122 0.716974 2.039699 22 1 0 1.747438 -2.405235 0.238065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5397211 0.9382272 0.8097109 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2853846072 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674449165 A.U. after 11 cycles Convg = 0.4693D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000272938 RMS 0.000055172 Step number 26 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.22D-01 DXMaxT set to 7.60D-01 Eigenvalues --- 0.00074 0.00126 0.00259 0.00291 0.00373 Eigenvalues --- 0.00688 0.03331 0.03661 0.03826 0.04210 Eigenvalues --- 0.04372 0.04608 0.04749 0.04865 0.05000 Eigenvalues --- 0.05298 0.05371 0.05441 0.05500 0.05775 Eigenvalues --- 0.07343 0.09244 0.12823 0.15376 0.15837 Eigenvalues --- 0.16010 0.16013 0.16029 0.16083 0.16148 Eigenvalues --- 0.16416 0.16614 0.17130 0.17943 0.19032 Eigenvalues --- 0.20757 0.24209 0.25711 0.26587 0.27338 Eigenvalues --- 0.27918 0.28854 0.31250 0.32648 0.34290 Eigenvalues --- 0.34328 0.34398 0.34542 0.34576 0.34630 Eigenvalues --- 0.34665 0.34723 0.34832 0.35073 0.38488 Eigenvalues --- 0.43735 0.43954 0.46921 0.64993 1.04533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.109 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.33545 -0.31468 0.02579 -0.04698 0.00042 Cosine: 0.991 > 0.500 Length: 1.114 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01323435 RMS(Int)= 0.00009967 Iteration 2 RMS(Cart)= 0.00012649 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76618 -0.00002 0.00033 0.00003 0.00036 2.76654 R2 1.92354 0.00000 0.00007 0.00004 0.00011 1.92365 R3 1.92207 -0.00001 0.00004 -0.00001 0.00002 1.92210 R4 2.88310 -0.00008 0.00052 -0.00021 0.00030 2.88340 R5 2.92400 0.00013 -0.00059 0.00012 -0.00047 2.92353 R6 2.09229 0.00004 0.00009 0.00019 0.00029 2.09258 R7 2.29062 0.00021 0.00006 0.00025 0.00031 2.29092 R8 2.55890 -0.00003 -0.00036 -0.00021 -0.00057 2.55833 R9 2.91501 -0.00006 0.00018 -0.00020 -0.00002 2.91499 R10 2.07243 0.00002 -0.00010 0.00003 -0.00007 2.07236 R11 2.07679 -0.00001 -0.00006 -0.00005 -0.00010 2.07669 R12 2.90351 0.00002 -0.00010 -0.00001 -0.00011 2.90340 R13 2.90549 -0.00001 0.00011 0.00007 0.00017 2.90566 R14 2.07166 -0.00002 0.00011 0.00003 0.00014 2.07180 R15 2.07176 0.00002 -0.00002 0.00007 0.00005 2.07181 R16 2.07195 0.00001 -0.00001 0.00004 0.00004 2.07198 R17 2.07534 -0.00001 0.00000 -0.00002 -0.00001 2.07532 R18 2.07189 0.00001 0.00000 0.00006 0.00007 2.07195 R19 2.07548 0.00000 -0.00004 -0.00003 -0.00007 2.07541 R20 2.07180 0.00001 0.00007 0.00002 0.00008 2.07188 R21 1.84423 0.00027 -0.00008 0.00046 0.00038 1.84460 A1 1.90919 -0.00001 -0.00069 -0.00032 -0.00101 1.90819 A2 1.91505 0.00002 -0.00023 0.00012 -0.00011 1.91494 A3 1.88551 -0.00001 -0.00037 -0.00015 -0.00052 1.88500 A4 1.86966 -0.00003 -0.00095 0.00005 -0.00091 1.86875 A5 1.91222 -0.00003 0.00124 0.00038 0.00163 1.91385 A6 1.97526 0.00004 -0.00053 -0.00003 -0.00056 1.97470 A7 1.99430 0.00013 0.00044 0.00105 0.00150 1.99580 A8 1.81794 -0.00002 -0.00033 -0.00063 -0.00096 1.81699 A9 1.89487 -0.00007 0.00002 -0.00083 -0.00081 1.89407 A10 2.17441 0.00015 -0.00107 0.00041 -0.00066 2.17375 A11 1.97876 -0.00008 0.00106 -0.00021 0.00085 1.97960 A12 2.12907 -0.00007 0.00005 -0.00019 -0.00014 2.12894 A13 2.04827 0.00017 -0.00209 0.00026 -0.00182 2.04645 A14 1.88898 -0.00005 0.00064 -0.00002 0.00062 1.88960 A15 1.85707 -0.00008 0.00102 -0.00048 0.00054 1.85761 A16 1.92188 -0.00004 0.00011 0.00003 0.00014 1.92202 A17 1.89286 -0.00004 0.00035 -0.00014 0.00021 1.89308 A18 1.84321 0.00004 0.00022 0.00034 0.00056 1.84377 A19 1.91510 -0.00004 0.00063 0.00017 0.00081 1.91591 A20 1.95805 -0.00000 -0.00056 0.00031 -0.00025 1.95780 A21 1.89294 0.00002 -0.00019 -0.00024 -0.00043 1.89251 A22 1.92319 0.00007 -0.00009 0.00067 0.00058 1.92378 A23 1.88214 -0.00001 -0.00002 -0.00047 -0.00049 1.88165 A24 1.89045 -0.00003 0.00023 -0.00050 -0.00027 1.89018 A25 1.94271 0.00003 -0.00017 0.00016 -0.00001 1.94270 A26 1.94061 -0.00001 0.00019 -0.00003 0.00016 1.94077 A27 1.93817 0.00001 -0.00012 -0.00003 -0.00014 1.93802 A28 1.88251 -0.00001 0.00010 -0.00000 0.00010 1.88261 A29 1.87944 -0.00003 0.00003 -0.00014 -0.00011 1.87933 A30 1.87758 0.00000 -0.00002 0.00002 0.00000 1.87758 A31 1.93448 0.00002 0.00020 0.00031 0.00051 1.93499 A32 1.93491 0.00007 -0.00031 0.00062 0.00030 1.93522 A33 1.96468 -0.00015 0.00035 -0.00109 -0.00075 1.96393 A34 1.87699 -0.00003 0.00006 -0.00001 0.00005 1.87705 A35 1.87037 0.00005 -0.00010 0.00009 -0.00000 1.87037 A36 1.87868 0.00003 -0.00021 0.00010 -0.00011 1.87857 A37 1.84672 -0.00002 -0.00003 -0.00044 -0.00048 1.84624 D1 -0.65862 0.00004 -0.00225 -0.00212 -0.00437 -0.66299 D2 -2.83087 -0.00008 -0.00295 -0.00368 -0.00663 -2.83750 D3 1.33501 0.00001 -0.00351 -0.00287 -0.00638 1.32863 D4 -2.72414 0.00004 -0.00125 -0.00182 -0.00307 -2.72722 D5 1.38679 -0.00008 -0.00195 -0.00339 -0.00533 1.38146 D6 -0.73052 0.00001 -0.00251 -0.00257 -0.00508 -0.73560 D7 0.34139 0.00000 0.01585 0.00523 0.02108 0.36247 D8 -2.84617 0.00004 0.01671 0.00556 0.02227 -2.82390 D9 2.46279 0.00003 0.01702 0.00642 0.02345 2.48623 D10 -0.72478 0.00006 0.01789 0.00675 0.02464 -0.70014 D11 -1.75580 -0.00001 0.01707 0.00556 0.02263 -1.73317 D12 1.33982 0.00002 0.01794 0.00589 0.02383 1.36364 D13 -2.75407 0.00005 0.00488 0.00292 0.00780 -2.74627 D14 1.34191 0.00002 0.00579 0.00269 0.00848 1.35039 D15 -0.63196 0.00004 0.00476 0.00254 0.00730 -0.62466 D16 1.43132 0.00003 0.00491 0.00187 0.00678 1.43810 D17 -0.75588 -0.00001 0.00582 0.00164 0.00746 -0.74842 D18 -2.72975 0.00001 0.00479 0.00149 0.00627 -2.72348 D19 -0.58897 0.00003 0.00504 0.00258 0.00762 -0.58135 D20 -2.77617 -0.00000 0.00595 0.00235 0.00831 -2.76787 D21 1.53314 0.00001 0.00492 0.00220 0.00712 1.54026 D22 -3.10064 -0.00002 0.00005 0.00023 0.00027 -3.10036 D23 -0.00367 0.00002 0.00085 0.00056 0.00141 -0.00225 D24 -2.96585 0.00001 0.00645 0.00051 0.00695 -2.95890 D25 1.17343 -0.00005 0.00649 -0.00070 0.00580 1.17923 D26 -0.91394 -0.00002 0.00668 -0.00010 0.00657 -0.90737 D27 -0.79508 0.00003 0.00575 0.00072 0.00647 -0.78861 D28 -2.93898 -0.00002 0.00580 -0.00048 0.00532 -2.93367 D29 1.25683 0.00001 0.00598 0.00011 0.00609 1.26292 D30 1.21388 0.00004 0.00627 0.00107 0.00733 1.22121 D31 -0.93002 -0.00002 0.00631 -0.00014 0.00617 -0.92384 D32 -3.01739 0.00001 0.00649 0.00046 0.00695 -3.01044 D33 1.02873 -0.00001 0.00178 -0.00275 -0.00098 1.02775 D34 3.12806 -0.00001 0.00191 -0.00266 -0.00075 3.12732 D35 -1.06507 -0.00001 0.00194 -0.00267 -0.00073 -1.06581 D36 -3.09008 0.00001 0.00145 -0.00179 -0.00034 -3.09042 D37 -0.99074 0.00000 0.00158 -0.00169 -0.00011 -0.99085 D38 1.09930 0.00001 0.00161 -0.00170 -0.00009 1.09921 D39 -1.02991 -0.00000 0.00166 -0.00229 -0.00063 -1.03054 D40 1.06942 -0.00000 0.00180 -0.00220 -0.00040 1.06903 D41 -3.12371 -0.00000 0.00183 -0.00221 -0.00038 -3.12410 D42 -3.13848 0.00002 0.00231 0.00190 0.00421 -3.13427 D43 1.06157 -0.00001 0.00231 0.00130 0.00361 1.06518 D44 -1.04393 -0.00000 0.00257 0.00149 0.00406 -1.03987 D45 1.00538 0.00002 0.00195 0.00097 0.00292 1.00831 D46 -1.07775 -0.00001 0.00195 0.00038 0.00232 -1.07542 D47 3.09994 -0.00000 0.00220 0.00056 0.00277 3.10271 D48 -1.04965 0.00002 0.00189 0.00145 0.00334 -1.04631 D49 -3.13278 -0.00001 0.00189 0.00086 0.00274 -3.13004 D50 1.04490 -0.00000 0.00214 0.00105 0.00319 1.04809 Item Value Threshold Converged? Maximum Force 0.000273 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.046150 0.010000 NO RMS Displacement 0.013234 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463992 0.000000 3 C 2.404781 1.525832 0.000000 4 O 2.707074 2.428123 1.212304 0.000000 5 C 2.461774 1.547065 2.582286 3.653010 0.000000 6 C 3.848455 2.637883 3.408461 4.610723 1.542544 7 C 4.969826 3.945852 4.632973 5.806217 2.518638 8 C 4.315916 3.231180 4.262840 5.406711 2.556177 9 O 3.608829 2.408990 1.353808 2.245194 2.855150 10 H 1.017953 2.041111 2.428821 2.269414 3.332326 11 H 1.017129 2.045148 3.269031 3.621772 2.816336 12 H 2.154932 1.107343 2.092352 2.943355 2.169802 13 H 2.834998 2.158601 2.691710 3.645827 1.096648 14 H 2.485664 2.136113 3.450643 4.389162 1.098935 15 H 4.219921 2.821209 3.101956 4.300795 2.156594 16 H 5.146115 4.174538 4.591350 5.691790 2.766450 17 H 5.925164 4.794887 5.397838 6.595993 3.485009 18 H 5.058107 4.288676 5.220843 6.351135 2.780834 19 H 5.382655 4.217290 5.071660 6.234818 3.509818 20 H 4.404992 3.626097 4.893366 5.986272 2.824858 21 H 4.010857 2.945875 3.945985 4.987051 2.837571 22 H 4.262154 3.228776 1.872015 2.263092 3.788984 6 7 8 9 10 6 C 0.000000 7 C 1.536412 0.000000 8 C 1.537611 2.521541 0.000000 9 O 3.113853 4.189264 4.142533 0.000000 10 H 4.643363 5.848063 5.081792 3.769749 0.000000 11 H 4.072288 5.181276 4.211656 4.404955 1.646441 12 H 2.713552 4.203087 2.798693 2.755847 2.547701 13 H 2.178547 2.646454 3.493964 2.841634 3.628199 14 H 2.158914 2.820368 2.725851 3.921062 3.488382 15 H 1.096351 2.143125 2.150544 2.423872 4.844579 16 H 2.187872 1.096354 3.485894 4.045885 5.975510 17 H 2.186557 1.096446 2.753848 4.771319 6.771243 18 H 2.185912 1.098214 2.802014 5.006811 6.021176 19 H 2.183438 2.756954 1.096430 4.716997 6.113384 20 H 2.184985 2.788802 1.098262 4.973810 5.264045 21 H 2.204078 3.495137 1.096393 3.986614 4.622443 22 H 4.058141 5.044258 5.080120 0.976123 4.234768 11 12 13 14 15 11 H 0.000000 12 H 2.352885 0.000000 13 H 3.407020 3.041701 0.000000 14 H 2.490092 2.651178 1.749312 0.000000 15 H 4.613056 2.822174 2.574881 3.053421 0.000000 16 H 5.528893 4.650738 2.441202 3.214001 2.487900 17 H 6.100910 4.877202 3.683961 3.811599 2.500581 18 H 5.108557 4.581181 2.944512 2.640129 3.068312 19 H 5.297777 3.722145 4.332723 3.744594 2.495757 20 H 4.092775 3.291211 3.760916 2.544396 3.072511 21 H 3.859187 2.180403 3.877094 3.073860 2.520946 22 H 5.126929 3.565676 3.645358 4.842465 3.286357 16 17 18 19 20 16 H 0.000000 17 H 1.772498 0.000000 18 H 1.771808 1.770751 0.000000 19 H 3.759729 2.534258 3.140323 0.000000 20 H 3.808084 3.113011 2.620781 1.770429 0.000000 21 H 4.355207 3.767313 3.821399 1.764587 1.771383 22 H 4.786198 5.572685 5.899739 5.591071 5.939558 21 22 21 H 0.000000 22 H 4.875894 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.507952 1.798757 -0.431523 2 6 0 0.768936 0.670666 0.138158 3 6 0 1.702866 -0.535673 0.111999 4 8 0 2.911016 -0.468278 0.037750 5 6 0 -0.554121 0.470042 -0.638169 6 6 0 -1.695137 -0.269787 0.089963 7 6 0 -2.816415 -0.604180 -0.905768 8 6 0 -2.255627 0.544064 1.267990 9 8 0 1.057037 -1.719037 0.235897 10 1 0 2.478598 1.753370 -0.128185 11 1 0 1.113522 2.673224 -0.093464 12 1 0 0.530385 0.804063 1.211241 13 1 0 -0.323877 -0.031225 -1.585985 14 1 0 -0.908985 1.473353 -0.912202 15 1 0 -1.301155 -1.215139 0.481207 16 1 0 -2.446458 -1.228776 -1.727354 17 1 0 -3.634627 -1.144228 -0.414778 18 1 0 -3.238717 0.309316 -1.345382 19 1 0 -3.059119 -0.004030 1.774104 20 1 0 -2.673591 1.498457 0.920687 21 1 0 -1.493146 0.770393 2.022626 22 1 0 1.754074 -2.402330 0.243938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5417315 0.9379588 0.8083780 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2297953406 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.674449376 A.U. after 10 cycles Convg = 0.4958D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000131259 RMS 0.000033505 Step number 27 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.40D-02 RLast= 6.59D-02 DXMaxT set to 3.80D-01 Eigenvalues --- 0.00061 0.00125 0.00280 0.00289 0.00396 Eigenvalues --- 0.00686 0.03347 0.03684 0.03826 0.04227 Eigenvalues --- 0.04456 0.04624 0.04725 0.04868 0.04999 Eigenvalues --- 0.05298 0.05379 0.05451 0.05493 0.05781 Eigenvalues --- 0.07314 0.09203 0.12809 0.15496 0.15828 Eigenvalues --- 0.16004 0.16018 0.16060 0.16089 0.16179 Eigenvalues --- 0.16298 0.16667 0.17306 0.18026 0.19274 Eigenvalues --- 0.20598 0.23251 0.26103 0.26621 0.27364 Eigenvalues --- 0.27916 0.28873 0.31506 0.33299 0.34309 Eigenvalues --- 0.34327 0.34465 0.34542 0.34582 0.34629 Eigenvalues --- 0.34669 0.34734 0.34843 0.35066 0.39075 Eigenvalues --- 0.43780 0.43968 0.47470 0.65514 1.04749 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.13467 -0.11553 -0.23563 0.14560 0.08914 DIIS coeff's: -0.01824 Cosine: 0.979 > 0.500 Length: 1.243 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00288140 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76654 -0.00007 0.00004 -0.00029 -0.00025 2.76630 R2 1.92365 0.00000 0.00000 0.00002 0.00002 1.92367 R3 1.92210 0.00001 0.00003 -0.00001 0.00002 1.92212 R4 2.88340 -0.00013 0.00011 -0.00048 -0.00038 2.88303 R5 2.92353 0.00002 -0.00001 -0.00001 -0.00002 2.92351 R6 2.09258 0.00004 0.00001 0.00019 0.00019 2.09277 R7 2.29092 0.00004 0.00002 -0.00008 -0.00006 2.29086 R8 2.55833 0.00012 0.00007 0.00036 0.00043 2.55876 R9 2.91499 -0.00004 0.00003 -0.00012 -0.00009 2.91490 R10 2.07236 0.00000 -0.00003 0.00001 -0.00002 2.07234 R11 2.07669 0.00000 0.00003 -0.00002 0.00000 2.07669 R12 2.90340 0.00001 0.00006 -0.00006 -0.00001 2.90339 R13 2.90566 -0.00005 -0.00013 -0.00003 -0.00016 2.90550 R14 2.07180 0.00004 0.00002 0.00010 0.00012 2.07192 R15 2.07181 -0.00000 -0.00001 -0.00001 -0.00003 2.07178 R16 2.07198 -0.00000 0.00001 -0.00001 0.00000 2.07198 R17 2.07532 -0.00001 -0.00003 -0.00002 -0.00005 2.07528 R18 2.07195 -0.00001 -0.00004 -0.00001 -0.00004 2.07191 R19 2.07541 0.00001 0.00001 -0.00002 -0.00001 2.07541 R20 2.07188 -0.00001 -0.00002 0.00000 -0.00002 2.07186 R21 1.84460 0.00011 0.00011 -0.00012 -0.00001 1.84460 A1 1.90819 0.00001 -0.00014 0.00019 0.00005 1.90823 A2 1.91494 -0.00000 -0.00018 0.00004 -0.00013 1.91481 A3 1.88500 -0.00000 -0.00011 -0.00002 -0.00013 1.88487 A4 1.86875 0.00006 0.00009 0.00014 0.00024 1.86899 A5 1.91385 -0.00004 -0.00021 0.00024 0.00003 1.91387 A6 1.97470 0.00001 -0.00014 0.00025 0.00011 1.97481 A7 1.99580 -0.00001 0.00045 -0.00001 0.00044 1.99624 A8 1.81699 -0.00003 -0.00012 -0.00041 -0.00053 1.81646 A9 1.89407 0.00000 -0.00006 -0.00022 -0.00028 1.89379 A10 2.17375 0.00006 -0.00020 0.00030 0.00010 2.17386 A11 1.97960 -0.00012 0.00014 -0.00042 -0.00027 1.97933 A12 2.12894 0.00005 0.00002 0.00013 0.00014 2.12908 A13 2.04645 0.00004 0.00022 -0.00033 -0.00011 2.04634 A14 1.88960 -0.00001 -0.00025 0.00015 -0.00009 1.88950 A15 1.85761 -0.00002 0.00003 0.00005 0.00008 1.85769 A16 1.92202 -0.00003 0.00005 -0.00015 -0.00010 1.92192 A17 1.89308 0.00000 -0.00019 0.00024 0.00006 1.89313 A18 1.84377 0.00001 0.00013 0.00008 0.00021 1.84398 A19 1.91591 -0.00002 0.00003 0.00011 0.00015 1.91605 A20 1.95780 0.00000 -0.00001 0.00000 -0.00001 1.95779 A21 1.89251 0.00001 0.00003 0.00002 0.00006 1.89257 A22 1.92378 0.00003 0.00038 0.00008 0.00046 1.92424 A23 1.88165 -0.00001 -0.00023 -0.00009 -0.00032 1.88133 A24 1.89018 -0.00002 -0.00022 -0.00014 -0.00036 1.88982 A25 1.94270 0.00001 0.00007 -0.00007 -0.00000 1.94270 A26 1.94077 -0.00004 -0.00016 -0.00017 -0.00032 1.94045 A27 1.93802 0.00004 0.00016 0.00021 0.00037 1.93839 A28 1.88261 0.00001 -0.00005 0.00002 -0.00003 1.88258 A29 1.87933 -0.00002 -0.00005 0.00002 -0.00002 1.87931 A30 1.87758 -0.00000 0.00003 -0.00002 0.00001 1.87759 A31 1.93499 -0.00001 -0.00003 -0.00001 -0.00004 1.93494 A32 1.93522 0.00004 0.00021 0.00013 0.00034 1.93556 A33 1.96393 -0.00009 -0.00057 -0.00019 -0.00076 1.96317 A34 1.87705 -0.00001 0.00004 -0.00002 0.00002 1.87706 A35 1.87037 0.00004 0.00018 0.00002 0.00020 1.87057 A36 1.87857 0.00003 0.00020 0.00008 0.00028 1.87885 A37 1.84624 0.00007 0.00028 0.00007 0.00035 1.84659 D1 -0.66299 -0.00001 -0.00236 -0.00093 -0.00329 -0.66628 D2 -2.83750 -0.00002 -0.00284 -0.00116 -0.00400 -2.84150 D3 1.32863 -0.00000 -0.00252 -0.00121 -0.00373 1.32490 D4 -2.72722 -0.00001 -0.00203 -0.00105 -0.00308 -2.73030 D5 1.38146 -0.00002 -0.00251 -0.00128 -0.00379 1.37767 D6 -0.73560 -0.00000 -0.00219 -0.00133 -0.00352 -0.73913 D7 0.36247 0.00003 0.00294 0.00027 0.00320 0.36568 D8 -2.82390 0.00000 0.00211 0.00047 0.00258 -2.82133 D9 2.48623 0.00002 0.00302 0.00067 0.00369 2.48992 D10 -0.70014 -0.00001 0.00219 0.00087 0.00306 -0.69708 D11 -1.73317 0.00000 0.00311 0.00013 0.00324 -1.72993 D12 1.36364 -0.00003 0.00228 0.00032 0.00261 1.36625 D13 -2.74627 0.00001 -0.00098 0.00141 0.00043 -2.74584 D14 1.35039 0.00002 -0.00101 0.00174 0.00073 1.35112 D15 -0.62466 0.00002 -0.00106 0.00155 0.00049 -0.62418 D16 1.43810 -0.00004 -0.00125 0.00105 -0.00020 1.43791 D17 -0.74842 -0.00002 -0.00128 0.00138 0.00010 -0.74832 D18 -2.72348 -0.00003 -0.00133 0.00120 -0.00014 -2.72361 D19 -0.58135 -0.00000 -0.00133 0.00172 0.00039 -0.58096 D20 -2.76787 0.00001 -0.00136 0.00205 0.00069 -2.76718 D21 1.54026 0.00001 -0.00141 0.00186 0.00045 1.54071 D22 -3.10036 0.00002 0.00004 0.00027 0.00031 -3.10005 D23 -0.00225 -0.00001 -0.00077 0.00047 -0.00030 -0.00255 D24 -2.95890 0.00002 0.00075 0.00284 0.00359 -2.95531 D25 1.17923 -0.00001 0.00026 0.00265 0.00290 1.18213 D26 -0.90737 0.00000 0.00052 0.00280 0.00332 -0.90405 D27 -0.78861 0.00001 0.00064 0.00265 0.00329 -0.78532 D28 -2.93367 -0.00001 0.00014 0.00246 0.00260 -2.93107 D29 1.26292 -0.00000 0.00040 0.00262 0.00302 1.26594 D30 1.22121 0.00002 0.00072 0.00280 0.00352 1.22473 D31 -0.92384 -0.00001 0.00022 0.00261 0.00283 -0.92101 D32 -3.01044 0.00000 0.00048 0.00277 0.00325 -3.00719 D33 1.02775 0.00001 0.00129 0.00070 0.00199 1.02974 D34 3.12732 -0.00001 0.00117 0.00057 0.00174 3.12905 D35 -1.06581 -0.00000 0.00120 0.00058 0.00178 -1.06403 D36 -3.09042 0.00002 0.00156 0.00084 0.00240 -3.08802 D37 -0.99085 0.00001 0.00143 0.00071 0.00214 -0.98871 D38 1.09921 0.00001 0.00147 0.00072 0.00218 1.10139 D39 -1.03054 0.00001 0.00137 0.00066 0.00203 -1.02851 D40 1.06903 -0.00000 0.00124 0.00053 0.00177 1.07080 D41 -3.12410 -0.00000 0.00128 0.00054 0.00182 -3.12228 D42 -3.13427 0.00001 0.00060 0.00232 0.00291 -3.13136 D43 1.06518 0.00000 0.00044 0.00226 0.00270 1.06788 D44 -1.03987 -0.00001 0.00042 0.00220 0.00262 -1.03725 D45 1.00831 0.00001 0.00029 0.00211 0.00240 1.01071 D46 -1.07542 0.00000 0.00013 0.00205 0.00218 -1.07324 D47 3.10271 -0.00001 0.00012 0.00199 0.00211 3.10482 D48 -1.04631 0.00001 0.00048 0.00226 0.00274 -1.04357 D49 -3.13004 0.00001 0.00032 0.00220 0.00252 -3.12752 D50 1.04809 -0.00000 0.00031 0.00214 0.00245 1.05054 Item Value Threshold Converged? Maximum Force 0.000131 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.009582 0.010000 YES RMS Displacement 0.002882 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0171 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5258 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.5471 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1073 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3538 -DE/DX = 0.0001 ! ! R9 R(5,6) 1.5425 -DE/DX = 0.0 ! ! R10 R(5,13) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5364 -DE/DX = 0.0 ! ! R13 R(6,8) 1.5376 -DE/DX = -0.0001 ! ! R14 R(6,15) 1.0964 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0964 -DE/DX = 0.0 ! ! R16 R(7,17) 1.0964 -DE/DX = 0.0 ! ! R17 R(7,18) 1.0982 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0964 -DE/DX = 0.0 ! ! R19 R(8,20) 1.0983 -DE/DX = 0.0 ! ! R20 R(8,21) 1.0964 -DE/DX = 0.0 ! ! R21 R(9,22) 0.9761 -DE/DX = 0.0001 ! ! A1 A(2,1,10) 109.3309 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.7182 -DE/DX = 0.0 ! ! A3 A(10,1,11) 108.0024 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.0715 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 109.6554 -DE/DX = 0.0 ! ! A6 A(1,2,12) 113.1419 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.3508 -DE/DX = 0.0 ! ! A8 A(3,2,12) 104.1058 -DE/DX = 0.0 ! ! A9 A(5,2,12) 108.522 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.5468 -DE/DX = 0.0001 ! ! A11 A(2,3,9) 113.4229 -DE/DX = -0.0001 ! ! A12 A(4,3,9) 121.9791 -DE/DX = 0.0001 ! ! A13 A(2,5,6) 117.253 -DE/DX = 0.0 ! ! A14 A(2,5,13) 108.2659 -DE/DX = 0.0 ! ! A15 A(2,5,14) 106.433 -DE/DX = 0.0 ! ! A16 A(6,5,13) 110.1235 -DE/DX = 0.0 ! ! A17 A(6,5,14) 108.4653 -DE/DX = 0.0 ! ! A18 A(13,5,14) 105.6401 -DE/DX = 0.0 ! ! A19 A(5,6,7) 109.7734 -DE/DX = 0.0 ! ! A20 A(5,6,8) 112.1739 -DE/DX = 0.0 ! ! A21 A(5,6,15) 108.4329 -DE/DX = 0.0 ! ! A22 A(7,6,8) 110.2244 -DE/DX = 0.0 ! ! A23 A(7,6,15) 107.8104 -DE/DX = 0.0 ! ! A24 A(8,6,15) 108.2995 -DE/DX = 0.0 ! ! A25 A(6,7,16) 111.3086 -DE/DX = 0.0 ! ! A26 A(6,7,17) 111.1981 -DE/DX = 0.0 ! ! A27 A(6,7,18) 111.0404 -DE/DX = 0.0 ! ! A28 A(16,7,17) 107.8655 -DE/DX = 0.0 ! ! A29 A(16,7,18) 107.6777 -DE/DX = 0.0 ! ! A30 A(17,7,18) 107.5776 -DE/DX = 0.0 ! ! A31 A(6,8,19) 110.8665 -DE/DX = 0.0 ! ! A32 A(6,8,20) 110.8798 -DE/DX = 0.0 ! ! A33 A(6,8,21) 112.525 -DE/DX = -0.0001 ! ! A34 A(19,8,20) 107.5469 -DE/DX = 0.0 ! ! A35 A(19,8,21) 107.1645 -DE/DX = 0.0 ! ! A36 A(20,8,21) 107.6339 -DE/DX = 0.0 ! ! A37 A(3,9,22) 105.782 -DE/DX = 0.0001 ! ! D1 D(10,1,2,3) -37.9864 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) -162.5765 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) 76.1248 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -156.2581 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 79.1518 -DE/DX = 0.0 ! ! D6 D(11,1,2,12) -42.1469 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 20.768 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -161.7977 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 142.4506 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) -40.1151 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -99.3032 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 78.131 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -157.3496 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) 77.3718 -DE/DX = 0.0 ! ! D15 D(1,2,5,14) -35.7906 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) 82.3972 -DE/DX = 0.0 ! ! D17 D(3,2,5,13) -42.8814 -DE/DX = 0.0 ! ! D18 D(3,2,5,14) -156.0437 -DE/DX = 0.0 ! ! D19 D(12,2,5,6) -33.3087 -DE/DX = 0.0 ! ! D20 D(12,2,5,13) -158.5873 -DE/DX = 0.0 ! ! D21 D(12,2,5,14) 88.2504 -DE/DX = 0.0 ! ! D22 D(2,3,9,22) -177.6377 -DE/DX = 0.0 ! ! D23 D(4,3,9,22) -0.1291 -DE/DX = 0.0 ! ! D24 D(2,5,6,7) -169.5325 -DE/DX = 0.0 ! ! D25 D(2,5,6,8) 67.5647 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) -51.9886 -DE/DX = 0.0 ! ! D27 D(13,5,6,7) -45.184 -DE/DX = 0.0 ! ! D28 D(13,5,6,8) -168.0868 -DE/DX = 0.0 ! ! D29 D(13,5,6,15) 72.3599 -DE/DX = 0.0 ! ! D30 D(14,5,6,7) 69.9704 -DE/DX = 0.0 ! ! D31 D(14,5,6,8) -52.9324 -DE/DX = 0.0 ! ! D32 D(14,5,6,15) -172.4857 -DE/DX = 0.0 ! ! D33 D(5,6,7,16) 58.8857 -DE/DX = 0.0 ! ! D34 D(5,6,7,17) 179.182 -DE/DX = 0.0 ! ! D35 D(5,6,7,18) -61.0662 -DE/DX = 0.0 ! ! D36 D(8,6,7,16) -177.068 -DE/DX = 0.0 ! ! D37 D(8,6,7,17) -56.7717 -DE/DX = 0.0 ! ! D38 D(8,6,7,18) 62.9801 -DE/DX = 0.0 ! ! D39 D(15,6,7,16) -59.0456 -DE/DX = 0.0 ! ! D40 D(15,6,7,17) 61.2506 -DE/DX = 0.0 ! ! D41 D(15,6,7,18) -178.9975 -DE/DX = 0.0 ! ! D42 D(5,6,8,19) -179.5805 -DE/DX = 0.0 ! ! D43 D(5,6,8,20) 61.0306 -DE/DX = 0.0 ! ! D44 D(5,6,8,21) -59.5802 -DE/DX = 0.0 ! ! D45 D(7,6,8,19) 57.7717 -DE/DX = 0.0 ! ! D46 D(7,6,8,20) -61.6172 -DE/DX = 0.0 ! ! D47 D(7,6,8,21) 177.7721 -DE/DX = 0.0 ! ! D48 D(15,6,8,19) -59.9492 -DE/DX = 0.0 ! ! D49 D(15,6,8,20) -179.3381 -DE/DX = 0.0 ! ! D50 D(15,6,8,21) 60.0512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463992 0.000000 3 C 2.404781 1.525832 0.000000 4 O 2.707074 2.428123 1.212304 0.000000 5 C 2.461774 1.547065 2.582286 3.653010 0.000000 6 C 3.848455 2.637883 3.408461 4.610723 1.542544 7 C 4.969826 3.945852 4.632973 5.806217 2.518638 8 C 4.315916 3.231180 4.262840 5.406711 2.556177 9 O 3.608829 2.408990 1.353808 2.245194 2.855150 10 H 1.017953 2.041111 2.428821 2.269414 3.332326 11 H 1.017129 2.045148 3.269031 3.621772 2.816336 12 H 2.154932 1.107343 2.092352 2.943355 2.169802 13 H 2.834998 2.158601 2.691710 3.645827 1.096648 14 H 2.485664 2.136113 3.450643 4.389162 1.098935 15 H 4.219921 2.821209 3.101956 4.300795 2.156594 16 H 5.146115 4.174538 4.591350 5.691790 2.766450 17 H 5.925164 4.794887 5.397838 6.595993 3.485009 18 H 5.058107 4.288676 5.220843 6.351135 2.780834 19 H 5.382655 4.217290 5.071660 6.234818 3.509818 20 H 4.404992 3.626097 4.893366 5.986272 2.824858 21 H 4.010857 2.945875 3.945985 4.987051 2.837571 22 H 4.262154 3.228776 1.872015 2.263092 3.788984 6 7 8 9 10 6 C 0.000000 7 C 1.536412 0.000000 8 C 1.537611 2.521541 0.000000 9 O 3.113853 4.189264 4.142533 0.000000 10 H 4.643363 5.848063 5.081792 3.769749 0.000000 11 H 4.072288 5.181276 4.211656 4.404955 1.646441 12 H 2.713552 4.203087 2.798693 2.755847 2.547701 13 H 2.178547 2.646454 3.493964 2.841634 3.628199 14 H 2.158914 2.820368 2.725851 3.921062 3.488382 15 H 1.096351 2.143125 2.150544 2.423872 4.844579 16 H 2.187872 1.096354 3.485894 4.045885 5.975510 17 H 2.186557 1.096446 2.753848 4.771319 6.771243 18 H 2.185912 1.098214 2.802014 5.006811 6.021176 19 H 2.183438 2.756954 1.096430 4.716997 6.113384 20 H 2.184985 2.788802 1.098262 4.973810 5.264045 21 H 2.204078 3.495137 1.096393 3.986614 4.622443 22 H 4.058141 5.044258 5.080120 0.976123 4.234768 11 12 13 14 15 11 H 0.000000 12 H 2.352885 0.000000 13 H 3.407020 3.041701 0.000000 14 H 2.490092 2.651178 1.749312 0.000000 15 H 4.613056 2.822174 2.574881 3.053421 0.000000 16 H 5.528893 4.650738 2.441202 3.214001 2.487900 17 H 6.100910 4.877202 3.683961 3.811599 2.500581 18 H 5.108557 4.581181 2.944512 2.640129 3.068312 19 H 5.297777 3.722145 4.332723 3.744594 2.495757 20 H 4.092775 3.291211 3.760916 2.544396 3.072511 21 H 3.859187 2.180403 3.877094 3.073860 2.520946 22 H 5.126929 3.565676 3.645358 4.842465 3.286357 16 17 18 19 20 16 H 0.000000 17 H 1.772498 0.000000 18 H 1.771808 1.770751 0.000000 19 H 3.759729 2.534258 3.140323 0.000000 20 H 3.808084 3.113011 2.620781 1.770429 0.000000 21 H 4.355207 3.767313 3.821399 1.764587 1.771383 22 H 4.786198 5.572685 5.899739 5.591071 5.939558 21 22 21 H 0.000000 22 H 4.875894 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.507952 1.798757 -0.431523 2 6 0 0.768936 0.670666 0.138158 3 6 0 1.702866 -0.535673 0.111999 4 8 0 2.911016 -0.468278 0.037750 5 6 0 -0.554121 0.470042 -0.638169 6 6 0 -1.695137 -0.269787 0.089963 7 6 0 -2.816415 -0.604180 -0.905768 8 6 0 -2.255627 0.544064 1.267990 9 8 0 1.057037 -1.719037 0.235897 10 1 0 2.478598 1.753370 -0.128185 11 1 0 1.113522 2.673224 -0.093464 12 1 0 0.530385 0.804063 1.211241 13 1 0 -0.323877 -0.031225 -1.585985 14 1 0 -0.908985 1.473353 -0.912202 15 1 0 -1.301155 -1.215139 0.481207 16 1 0 -2.446458 -1.228776 -1.727354 17 1 0 -3.634627 -1.144228 -0.414778 18 1 0 -3.238717 0.309316 -1.345382 19 1 0 -3.059119 -0.004030 1.774104 20 1 0 -2.673591 1.498457 0.920687 21 1 0 -1.493146 0.770393 2.022626 22 1 0 1.754074 -2.402330 0.243938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5417315 0.9379588 0.8083780 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20336 -19.14468 -14.31168 -10.32338 -10.23107 Alpha occ. eigenvalues -- -10.18564 -10.18196 -10.17403 -10.17107 -1.11184 Alpha occ. eigenvalues -- -1.02013 -0.88827 -0.80204 -0.73160 -0.68081 Alpha occ. eigenvalues -- -0.66253 -0.59269 -0.56133 -0.51651 -0.48983 Alpha occ. eigenvalues -- -0.48033 -0.45283 -0.43843 -0.43403 -0.41767 Alpha occ. eigenvalues -- -0.41257 -0.39065 -0.38242 -0.37348 -0.36042 Alpha occ. eigenvalues -- -0.32800 -0.32466 -0.32006 -0.31780 -0.28049 Alpha occ. eigenvalues -- -0.23520 Alpha virt. eigenvalues -- 0.00497 0.06841 0.08907 0.10090 0.11959 Alpha virt. eigenvalues -- 0.12949 0.14750 0.15418 0.16651 0.17533 Alpha virt. eigenvalues -- 0.17844 0.19090 0.20161 0.22067 0.22476 Alpha virt. eigenvalues -- 0.23589 0.24446 0.26320 0.27708 0.29895 Alpha virt. eigenvalues -- 0.33291 0.37191 0.50416 0.51538 0.51995 Alpha virt. eigenvalues -- 0.53091 0.53343 0.57015 0.60957 0.62943 Alpha virt. eigenvalues -- 0.65267 0.65754 0.68016 0.69770 0.71701 Alpha virt. eigenvalues -- 0.72186 0.73072 0.74446 0.76097 0.78613 Alpha virt. eigenvalues -- 0.81679 0.83078 0.85167 0.86304 0.88330 Alpha virt. eigenvalues -- 0.88807 0.89622 0.90285 0.91705 0.92125 Alpha virt. eigenvalues -- 0.93354 0.94081 0.94835 0.95460 0.97182 Alpha virt. eigenvalues -- 0.98963 1.00778 1.00887 1.05098 1.06284 Alpha virt. eigenvalues -- 1.10618 1.13140 1.17147 1.22287 1.30831 Alpha virt. eigenvalues -- 1.37817 1.39039 1.42070 1.46250 1.47583 Alpha virt. eigenvalues -- 1.49025 1.54875 1.61418 1.67434 1.68634 Alpha virt. eigenvalues -- 1.70019 1.73375 1.78233 1.78895 1.79376 Alpha virt. eigenvalues -- 1.82421 1.85222 1.86143 1.87930 1.90071 Alpha virt. eigenvalues -- 1.93575 1.97558 1.98973 2.00073 2.02251 Alpha virt. eigenvalues -- 2.04577 2.06775 2.10139 2.14212 2.16163 Alpha virt. eigenvalues -- 2.22984 2.24377 2.26158 2.28709 2.32433 Alpha virt. eigenvalues -- 2.37903 2.39501 2.42899 2.47890 2.51434 Alpha virt. eigenvalues -- 2.53131 2.54497 2.63081 2.65954 2.69259 Alpha virt. eigenvalues -- 2.72034 2.76248 2.80121 2.89292 2.98462 Alpha virt. eigenvalues -- 3.10919 3.78317 3.88167 4.10940 4.17903 Alpha virt. eigenvalues -- 4.27754 4.28961 4.39960 4.59887 4.62656 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.728206 2 C -0.062756 3 C 0.590040 4 O -0.469110 5 C -0.239800 6 C -0.081408 7 C -0.444247 8 C -0.449727 9 O -0.562458 10 H 0.319506 11 H 0.296594 12 H 0.148822 13 H 0.146242 14 H 0.135614 15 H 0.148887 16 H 0.143021 17 H 0.139421 18 H 0.137986 19 H 0.144093 20 H 0.137429 21 H 0.138854 22 H 0.411205 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.112106 2 C 0.086065 3 C 0.590040 4 O -0.469110 5 C 0.042056 6 C 0.067479 7 C -0.023819 8 C -0.029352 9 O -0.151253 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1532.0413 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2609 Y= -0.3478 Z= 1.4475 Tot= 1.9509 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H13N1O2\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_leucine_3423\\0,1\N,1.2408999396, -1.9365640452,-0.6368253053\C,0.8002377591,-0.5903787323,-0.2668605559 \C,1.3580042358,-0.3029028398,1.1239729687\O,2.300913234,-0.8816118496 ,1.6196542274\C,-0.7410247001,-0.501477432,-0.3669485277\C,-1.35740779 64,0.9009489045,-0.5478170303\C,-2.8811464968,0.8264583423,-0.36551722 98\C,-1.015069172,1.5132541957,-1.916077089\O,0.7297601095,0.716478081 8,1.7556114292\H,2.1907364026,-2.084174775,-0.3017889913\H,1.246834452 7,-2.0294670856,-1.6496855055\H,1.2403488877,0.2018438151,-0.903174130 6\H,-1.171561686,-0.9920407052,0.514312889\H,-1.0332556966,-1.12336311 13,-1.2245710084\H,-0.9579824226,1.5585253249,0.2332319239\H,-3.145364 6812,0.4401298989,0.6259112432\H,-3.3423605565,1.8151218933,-0.4751511 286\H,-3.3358287723,0.1635571437,-1.1137823444\H,-1.4569759885,2.51141 08966,-2.0188377573\H,-1.4074081493,0.8918244629,-2.7322110722\H,0.065 1917816,1.6202527741,-2.0699124012\H,1.1943771256,0.8279832963,2.60679 49528\\Version=IA64L-G03RevC.02\State=1-A\HF=-441.6744494\RMSD=4.958e- 09\RMSF=4.989e-05\Dipole=-0.0958443,0.6869394,-0.3287003\PG=C01 [X(C6H 13N1O2)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 15 minutes 19.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 02:49:41 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23252.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26634. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------- L_leucine_3423 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.2408999396,-1.9365640452,-0.6368253053 C,0,0.8002377591,-0.5903787323,-0.2668605559 C,0,1.3580042358,-0.3029028398,1.1239729687 O,0,2.300913234,-0.8816118496,1.6196542274 C,0,-0.7410247001,-0.501477432,-0.3669485277 C,0,-1.3574077964,0.9009489045,-0.5478170303 C,0,-2.8811464968,0.8264583423,-0.3655172298 C,0,-1.015069172,1.5132541957,-1.916077089 O,0,0.7297601095,0.7164780818,1.7556114292 H,0,2.1907364026,-2.084174775,-0.3017889913 H,0,1.2468344527,-2.0294670856,-1.6496855055 H,0,1.2403488877,0.2018438151,-0.9031741306 H,0,-1.171561686,-0.9920407052,0.514312889 H,0,-1.0332556966,-1.1233631113,-1.2245710084 H,0,-0.9579824226,1.5585253249,0.2332319239 H,0,-3.1453646812,0.4401298989,0.6259112432 H,0,-3.3423605565,1.8151218933,-0.4751511286 H,0,-3.3358287723,0.1635571437,-1.1137823444 H,0,-1.4569759885,2.5114108966,-2.0188377573 H,0,-1.4074081493,0.8918244629,-2.7322110722 H,0,0.0651917816,1.6202527741,-2.0699124012 H,0,1.1943771256,0.8279832963,2.6067949528 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463992 0.000000 3 C 2.404781 1.525832 0.000000 4 O 2.707074 2.428123 1.212304 0.000000 5 C 2.461774 1.547065 2.582286 3.653010 0.000000 6 C 3.848455 2.637883 3.408461 4.610723 1.542544 7 C 4.969826 3.945852 4.632973 5.806217 2.518638 8 C 4.315916 3.231180 4.262840 5.406711 2.556177 9 O 3.608829 2.408990 1.353808 2.245194 2.855150 10 H 1.017953 2.041111 2.428821 2.269414 3.332326 11 H 1.017129 2.045148 3.269031 3.621772 2.816336 12 H 2.154932 1.107343 2.092352 2.943355 2.169802 13 H 2.834998 2.158601 2.691710 3.645827 1.096648 14 H 2.485664 2.136113 3.450643 4.389162 1.098935 15 H 4.219921 2.821209 3.101956 4.300795 2.156594 16 H 5.146115 4.174538 4.591350 5.691790 2.766450 17 H 5.925164 4.794887 5.397838 6.595993 3.485009 18 H 5.058107 4.288676 5.220843 6.351135 2.780834 19 H 5.382655 4.217290 5.071660 6.234818 3.509818 20 H 4.404992 3.626097 4.893366 5.986272 2.824858 21 H 4.010857 2.945875 3.945985 4.987051 2.837571 22 H 4.262154 3.228776 1.872015 2.263092 3.788984 6 7 8 9 10 6 C 0.000000 7 C 1.536412 0.000000 8 C 1.537611 2.521541 0.000000 9 O 3.113853 4.189264 4.142533 0.000000 10 H 4.643363 5.848063 5.081792 3.769749 0.000000 11 H 4.072288 5.181276 4.211656 4.404955 1.646441 12 H 2.713552 4.203087 2.798693 2.755847 2.547701 13 H 2.178547 2.646454 3.493964 2.841634 3.628199 14 H 2.158914 2.820368 2.725851 3.921062 3.488382 15 H 1.096351 2.143125 2.150544 2.423872 4.844579 16 H 2.187872 1.096354 3.485894 4.045885 5.975510 17 H 2.186557 1.096446 2.753848 4.771319 6.771243 18 H 2.185912 1.098214 2.802014 5.006811 6.021176 19 H 2.183438 2.756954 1.096430 4.716997 6.113384 20 H 2.184985 2.788802 1.098262 4.973810 5.264045 21 H 2.204078 3.495137 1.096393 3.986614 4.622443 22 H 4.058141 5.044258 5.080120 0.976123 4.234768 11 12 13 14 15 11 H 0.000000 12 H 2.352885 0.000000 13 H 3.407020 3.041701 0.000000 14 H 2.490092 2.651178 1.749312 0.000000 15 H 4.613056 2.822174 2.574881 3.053421 0.000000 16 H 5.528893 4.650738 2.441202 3.214001 2.487900 17 H 6.100910 4.877202 3.683961 3.811599 2.500581 18 H 5.108557 4.581181 2.944512 2.640129 3.068312 19 H 5.297777 3.722145 4.332723 3.744594 2.495757 20 H 4.092775 3.291211 3.760916 2.544396 3.072511 21 H 3.859187 2.180403 3.877094 3.073860 2.520946 22 H 5.126929 3.565676 3.645358 4.842465 3.286357 16 17 18 19 20 16 H 0.000000 17 H 1.772498 0.000000 18 H 1.771808 1.770751 0.000000 19 H 3.759729 2.534258 3.140323 0.000000 20 H 3.808084 3.113011 2.620781 1.770429 0.000000 21 H 4.355207 3.767313 3.821399 1.764587 1.771383 22 H 4.786198 5.572685 5.899739 5.591071 5.939558 21 22 21 H 0.000000 22 H 4.875894 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.507952 1.798757 -0.431523 2 6 0 0.768936 0.670666 0.138158 3 6 0 1.702866 -0.535673 0.111999 4 8 0 2.911016 -0.468278 0.037750 5 6 0 -0.554121 0.470042 -0.638169 6 6 0 -1.695137 -0.269787 0.089963 7 6 0 -2.816415 -0.604180 -0.905768 8 6 0 -2.255627 0.544064 1.267990 9 8 0 1.057037 -1.719037 0.235897 10 1 0 2.478598 1.753370 -0.128185 11 1 0 1.113522 2.673224 -0.093464 12 1 0 0.530385 0.804063 1.211241 13 1 0 -0.323877 -0.031225 -1.585985 14 1 0 -0.908985 1.473353 -0.912202 15 1 0 -1.301155 -1.215139 0.481207 16 1 0 -2.446458 -1.228776 -1.727354 17 1 0 -3.634627 -1.144228 -0.414778 18 1 0 -3.238717 0.309316 -1.345382 19 1 0 -3.059119 -0.004030 1.774104 20 1 0 -2.673591 1.498457 0.920687 21 1 0 -1.493146 0.770393 2.022626 22 1 0 1.754074 -2.402330 0.243938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5417315 0.9379588 0.8083780 146 basis functions, 213 primitive gaussians, 146 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.2297953406 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -438.812538473 A.U. after 11 cycles Convg = 0.6628D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 146 NOA= 36 NOB= 36 NVA= 110 NVB= 110 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 244.0111 Anisotropy = 42.2519 XX= 265.6060 YX= -15.2296 ZX= 2.1288 XY= 1.6162 YY= 258.4725 ZY= -9.8493 XZ= -2.2452 YZ= -31.6283 ZZ= 207.9549 Eigenvalues: 200.4464 259.4080 272.1791 2 C Isotropic = 157.1764 Anisotropy = 25.0258 XX= 152.1624 YX= 7.3721 ZX= 4.4269 XY= 9.5416 YY= 168.2242 ZY= -9.1837 XZ= 3.8386 YZ= -8.3652 ZZ= 151.1426 Eigenvalues: 141.8614 155.8075 173.8603 3 C Isotropic = 47.7609 Anisotropy = 87.3341 XX= 79.5002 YX= -21.9923 ZX= 4.0015 XY= 1.7849 YY= -40.7586 ZY= 9.4727 XZ= 4.9173 YZ= 13.8127 ZZ= 104.5411 Eigenvalues: -42.5766 79.8757 105.9837 4 O Isotropic = -51.9682 Anisotropy = 543.9427 XX= -252.8522 YX= -40.0633 ZX= 38.1409 XY= -36.8515 YY= -207.1770 ZY= 31.2282 XZ= 58.9426 YZ= 45.0503 ZZ= 304.1247 Eigenvalues: -281.1204 -185.4443 310.6603 5 C Isotropic = 165.3296 Anisotropy = 40.5023 XX= 182.5484 YX= 15.8807 ZX= -0.0123 XY= 18.5514 YY= 159.2390 ZY= -13.4089 XZ= 1.9237 YZ= -10.5754 ZZ= 154.2014 Eigenvalues: 140.7377 162.9200 192.3312 6 C Isotropic = 182.2813 Anisotropy = 14.0295 XX= 189.3964 YX= 5.3651 ZX= -1.0823 XY= 5.2803 YY= 177.5604 ZY= 2.7162 XZ= -3.1820 YZ= 0.0134 ZZ= 179.8871 Eigenvalues: 174.6974 180.5122 191.6343 7 C Isotropic = 182.7900 Anisotropy = 34.8795 XX= 190.9860 YX= 11.4425 ZX= 12.4901 XY= 6.2463 YY= 170.6704 ZY= 7.6745 XZ= 12.3385 YZ= 10.8733 ZZ= 186.7137 Eigenvalues: 165.9153 176.4118 206.0430 8 C Isotropic = 186.3574 Anisotropy = 28.4588 XX= 177.7859 YX= -5.8901 ZX= -10.7731 XY= -4.4873 YY= 187.8346 ZY= 11.9315 XZ= -8.9664 YZ= 7.8266 ZZ= 193.4516 Eigenvalues: 173.0043 180.7379 205.3299 9 O Isotropic = 165.5267 Anisotropy = 164.0102 XX= 64.8517 YX= 151.1511 ZX= -1.9185 XY= 35.5307 YY= 233.1586 ZY= -4.3867 XZ= 6.5337 YZ= -5.9130 ZZ= 198.5699 Eigenvalues: 23.2289 198.4844 274.8669 10 H Isotropic = 30.7516 Anisotropy = 16.4733 XX= 41.1374 YX= 0.5544 ZX= 2.9309 XY= 2.1610 YY= 29.2202 ZY= -0.9657 XZ= 3.0881 YZ= 0.5085 ZZ= 21.8974 Eigenvalues: 21.4136 29.1075 41.7339 11 H Isotropic = 32.2719 Anisotropy = 14.5185 XX= 31.1701 YX= -1.5008 ZX= -2.4157 XY= -2.4294 YY= 41.3251 ZY= 2.4111 XZ= -0.9915 YZ= 1.2786 ZZ= 24.3204 Eigenvalues: 23.8123 31.0525 41.9509 12 H Isotropic = 28.4580 Anisotropy = 6.2716 XX= 28.7294 YX= 2.2016 ZX= -1.3908 XY= 1.9858 YY= 25.0505 ZY= -0.1243 XZ= -2.5685 YZ= 1.1951 ZZ= 31.5942 Eigenvalues: 23.8698 28.8651 32.6391 13 H Isotropic = 29.8237 Anisotropy = 5.5443 XX= 30.7829 YX= 0.1823 ZX= -0.7517 XY= 0.6904 YY= 25.9305 ZY= 2.0895 XZ= -0.3536 YZ= 2.5102 ZZ= 32.7578 Eigenvalues: 25.1682 30.7831 33.5199 14 H Isotropic = 30.9070 Anisotropy = 5.7458 XX= 32.2473 YX= 0.5519 ZX= 0.8639 XY= 0.2106 YY= 32.8904 ZY= -2.9205 XZ= 1.0703 YZ= -4.3400 ZZ= 27.5833 Eigenvalues: 25.5795 32.4039 34.7375 15 H Isotropic = 29.7357 Anisotropy = 9.6094 XX= 30.3990 YX= -2.9856 ZX= 1.1870 XY= -3.0704 YY= 33.3840 ZY= -2.6307 XZ= 1.1333 YZ= -3.1248 ZZ= 25.4240 Eigenvalues: 24.4866 28.5785 36.1420 16 H Isotropic = 30.7924 Anisotropy = 10.7824 XX= 28.7259 YX= 0.6935 ZX= 1.4569 XY= 0.2719 YY= 30.1262 ZY= 5.5788 XZ= 0.1467 YZ= 6.0577 ZZ= 33.5250 Eigenvalues: 25.7611 28.6353 37.9806 17 H Isotropic = 30.8382 Anisotropy = 11.5922 XX= 35.1127 YX= 5.8705 ZX= -1.2552 XY= 5.2658 YY= 29.4332 ZY= -0.2679 XZ= -0.0364 YZ= -0.2076 ZZ= 27.9688 Eigenvalues: 26.0130 27.9353 38.5664 18 H Isotropic = 31.0981 Anisotropy = 9.0382 XX= 32.1487 YX= -2.6890 ZX= 3.9296 XY= -2.0577 YY= 30.4532 ZY= -2.0877 XZ= 3.9692 YZ= -2.6887 ZZ= 30.6922 Eigenvalues: 27.3460 28.8246 37.1235 19 H Isotropic = 30.9259 Anisotropy = 11.4912 XX= 32.2337 YX= 2.8440 ZX= -5.1284 XY= 2.1872 YY= 27.9703 ZY= -0.9515 XZ= -5.9035 YZ= -1.5426 ZZ= 32.5736 Eigenvalues: 26.1606 28.0303 38.5867 20 H Isotropic = 31.3987 Anisotropy = 9.2957 XX= 30.5854 YX= -4.0697 ZX= -0.5721 XY= -3.9617 YY= 35.1651 ZY= 0.2231 XZ= -0.9391 YZ= 1.0871 ZZ= 28.4457 Eigenvalues: 27.9741 28.6263 37.5959 21 H Isotropic = 30.5425 Anisotropy = 9.2992 XX= 30.8607 YX= 0.6218 ZX= 1.5946 XY= 1.4659 YY= 25.9783 ZY= 3.6126 XZ= 2.1920 YZ= 3.2562 ZZ= 34.7886 Eigenvalues: 24.7734 30.1122 36.7420 22 H Isotropic = 26.6414 Anisotropy = 13.7059 XX= 22.5416 YX= -3.9568 ZX= 0.6007 XY= -7.1873 YY= 33.3906 ZY= -0.3296 XZ= 0.6781 YZ= -0.5459 ZZ= 23.9919 Eigenvalues: 20.1437 24.0017 35.7786 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17014 -19.11549 -14.28726 -10.31236 -10.21869 Alpha occ. eigenvalues -- -10.17258 -10.16955 -10.16102 -10.15843 -1.15321 Alpha occ. eigenvalues -- -1.06021 -0.91568 -0.82794 -0.75400 -0.69917 Alpha occ. eigenvalues -- -0.68205 -0.60822 -0.57605 -0.53177 -0.49659 Alpha occ. eigenvalues -- -0.49305 -0.46400 -0.44998 -0.44297 -0.42889 Alpha occ. eigenvalues -- -0.42010 -0.39805 -0.38887 -0.37908 -0.36658 Alpha occ. eigenvalues -- -0.33608 -0.33267 -0.32319 -0.32022 -0.28552 Alpha occ. eigenvalues -- -0.22772 Alpha virt. eigenvalues -- 0.01979 0.10725 0.12628 0.13809 0.15519 Alpha virt. eigenvalues -- 0.15994 0.17827 0.18751 0.20044 0.20990 Alpha virt. eigenvalues -- 0.21376 0.23008 0.23530 0.25305 0.25479 Alpha virt. eigenvalues -- 0.27022 0.27516 0.29314 0.30992 0.33918 Alpha virt. eigenvalues -- 0.37245 0.44439 0.66087 0.67072 0.69429 Alpha virt. eigenvalues -- 0.71300 0.72896 0.73577 0.77887 0.78720 Alpha virt. eigenvalues -- 0.80583 0.81568 0.85927 0.86043 0.87683 Alpha virt. eigenvalues -- 0.91717 0.93281 0.97245 0.98245 1.00955 Alpha virt. eigenvalues -- 1.01069 1.03500 1.06664 1.09191 1.10031 Alpha virt. eigenvalues -- 1.10799 1.11037 1.13714 1.14087 1.16180 Alpha virt. eigenvalues -- 1.16919 1.18250 1.25098 1.27927 1.33683 Alpha virt. eigenvalues -- 1.37428 1.45772 1.46703 1.53487 1.59871 Alpha virt. eigenvalues -- 1.62453 1.65245 1.70168 1.79864 1.89414 Alpha virt. eigenvalues -- 1.93214 1.97272 1.98598 1.99268 2.01001 Alpha virt. eigenvalues -- 2.03243 2.05588 2.06651 2.06692 2.08452 Alpha virt. eigenvalues -- 2.10215 2.18127 2.22857 2.23085 2.25245 Alpha virt. eigenvalues -- 2.30789 2.31893 2.32608 2.36672 2.37971 Alpha virt. eigenvalues -- 2.40457 2.41108 2.45076 2.46946 2.50140 Alpha virt. eigenvalues -- 2.51799 2.58312 2.58790 2.62057 2.64249 Alpha virt. eigenvalues -- 2.66292 2.69412 2.70411 2.72656 2.75565 Alpha virt. eigenvalues -- 2.77057 2.77619 2.79559 2.89256 2.95850 Alpha virt. eigenvalues -- 3.05125 3.06948 3.08311 3.17230 3.42941 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.493953 2 C -0.179841 3 C 0.691610 4 O -0.498715 5 C -0.192837 6 C -0.333388 7 C -0.360938 8 C -0.366645 9 O -0.465740 10 H 0.204141 11 H 0.190144 12 H 0.180971 13 H 0.164561 14 H 0.157360 15 H 0.186034 16 H 0.142536 17 H 0.138808 18 H 0.137516 19 H 0.144219 20 H 0.136219 21 H 0.132813 22 H 0.285123 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.099668 2 C 0.001130 3 C 0.691610 4 O -0.498715 5 C 0.129084 6 C -0.147354 7 C 0.057923 8 C 0.046606 9 O -0.180617 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1530.9602 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0145 Y= -0.3757 Z= 1.4852 Tot= 1.8375 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H13N1O2\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_leucine_3423\\0,1\ N,0,1.2408999396,-1.9365640452,-0.6368253053\C,0,0.8002377591,-0.59037 87323,-0.2668605559\C,0,1.3580042358,-0.3029028398,1.1239729687\O,0,2. 300913234,-0.8816118496,1.6196542274\C,0,-0.7410247001,-0.501477432,-0 .3669485277\C,0,-1.3574077964,0.9009489045,-0.5478170303\C,0,-2.881146 4968,0.8264583423,-0.3655172298\C,0,-1.015069172,1.5132541957,-1.91607 7089\O,0,0.7297601095,0.7164780818,1.7556114292\H,0,2.1907364026,-2.08 4174775,-0.3017889913\H,0,1.2468344527,-2.0294670856,-1.6496855055\H,0 ,1.2403488877,0.2018438151,-0.9031741306\H,0,-1.171561686,-0.992040705 2,0.514312889\H,0,-1.0332556966,-1.1233631113,-1.2245710084\H,0,-0.957 9824226,1.5585253249,0.2332319239\H,0,-3.1453646812,0.4401298989,0.625 9112432\H,0,-3.3423605565,1.8151218933,-0.4751511286\H,0,-3.3358287723 ,0.1635571437,-1.1137823444\H,0,-1.4569759885,2.5114108966,-2.01883775 73\H,0,-1.4074081493,0.8918244629,-2.7322110722\H,0,0.0651917816,1.620 2527741,-2.0699124012\H,0,1.1943771256,0.8279832963,2.6067949528\\Vers ion=IA64L-G03RevC.02\State=1-A\HF=-438.8125385\RMSD=6.628e-09\Dipole=- 0.0107716,0.6647459,-0.2839012\PG=C01 [X(C6H13N1O2)]\\@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 52.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 02:50:35 2006.