Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/154580/Gau-16196.inp" -scrdir="/tmp/webmo-5066/154580/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16197. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Jun-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C9H12O2N ortho 1 ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 N 7 B7 2 A6 3 D5 0 O 8 B8 7 A7 2 D6 0 O 8 B9 7 A8 2 D7 0 H 7 B10 2 A9 3 D8 0 H 6 B11 5 A10 4 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.5235 B2 1.40056 B3 1.3965 B4 1.39475 B5 1.39673 B6 1.4033 B7 1.52 B8 1.258 B9 1.48 B10 1.09 B11 1.0872 B12 1.08681 B13 1.08714 B14 1.08815 B15 1.54043 B16 1.09653 B17 1.09664 B18 1.09543 B19 1.54043 B20 1.09543 B21 1.09664 B22 1.09653 B23 1.09871 A1 120.61295 A2 121.23434 A3 120.08266 A4 119.39681 A5 117.99463 A6 109.47122 A7 120. A8 120. A9 109.47122 A10 120.04214 A11 120.33718 A12 120.15618 A13 119.54332 A14 111.89516 A15 111.28274 A16 110.64761 A17 111.21033 A18 111.89516 A19 111.21033 A20 110.64761 A21 111.28274 A22 107.03973 D1 180. D2 0. D3 0. D4 0. D5 -120. D6 137.79959 D7 -42.20041 D8 120. D9 180. D10 180. D11 180. D12 180. D13 117.35275 D14 63.80457 D15 -176.56157 D16 -56.28845 D17 -117.35275 D18 56.28845 D19 176.56157 D20 -63.80457 D21 0. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5235 estimate D2E/DX2 ! ! R2 R(1,16) 1.5404 estimate D2E/DX2 ! ! R3 R(1,20) 1.5404 estimate D2E/DX2 ! ! R4 R(1,24) 1.0987 estimate D2E/DX2 ! ! R5 R(2,3) 1.4006 estimate D2E/DX2 ! ! R6 R(2,7) 1.4033 estimate D2E/DX2 ! ! R7 R(3,4) 1.3965 estimate D2E/DX2 ! ! R8 R(3,15) 1.0882 estimate D2E/DX2 ! ! R9 R(4,5) 1.3947 estimate D2E/DX2 ! ! R10 R(4,14) 1.0871 estimate D2E/DX2 ! ! R11 R(5,6) 1.3967 estimate D2E/DX2 ! ! R12 R(5,13) 1.0868 estimate D2E/DX2 ! ! R13 R(6,7) 1.3946 estimate D2E/DX2 ! ! R14 R(6,12) 1.0872 estimate D2E/DX2 ! ! R15 R(7,8) 1.52 estimate D2E/DX2 ! ! R16 R(7,11) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.258 estimate D2E/DX2 ! ! R18 R(8,10) 1.48 estimate D2E/DX2 ! ! R19 R(16,17) 1.0965 estimate D2E/DX2 ! ! R20 R(16,18) 1.0966 estimate D2E/DX2 ! ! R21 R(16,19) 1.0954 estimate D2E/DX2 ! ! R22 R(20,21) 1.0954 estimate D2E/DX2 ! ! R23 R(20,22) 1.0966 estimate D2E/DX2 ! ! R24 R(20,23) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.8952 estimate D2E/DX2 ! ! A2 A(2,1,20) 111.8952 estimate D2E/DX2 ! ! A3 A(2,1,24) 107.0397 estimate D2E/DX2 ! ! A4 A(16,1,20) 111.0002 estimate D2E/DX2 ! ! A5 A(16,1,24) 107.3576 estimate D2E/DX2 ! ! A6 A(20,1,24) 107.3576 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.6129 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.3924 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.9946 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2343 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.2223 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.5433 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0827 estimate D2E/DX2 ! ! A14 A(3,4,14) 119.7612 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.1562 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.3968 estimate D2E/DX2 ! ! A17 A(4,5,13) 120.3372 estimate D2E/DX2 ! ! A18 A(6,5,13) 120.266 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2413 estimate D2E/DX2 ! ! A20 A(5,6,12) 120.0421 estimate D2E/DX2 ! ! A21 A(7,6,12) 119.7165 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0502 estimate D2E/DX2 ! ! A23 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A24 A(2,7,11) 109.4712 estimate D2E/DX2 ! ! A25 A(6,7,8) 103.4107 estimate D2E/DX2 ! ! A26 A(6,7,11) 103.4107 estimate D2E/DX2 ! ! A27 A(8,7,11) 109.4712 estimate D2E/DX2 ! ! A28 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A29 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A30 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A31 A(1,16,17) 111.2827 estimate D2E/DX2 ! ! A32 A(1,16,18) 110.6476 estimate D2E/DX2 ! ! A33 A(1,16,19) 111.2103 estimate D2E/DX2 ! ! A34 A(17,16,18) 107.6469 estimate D2E/DX2 ! ! A35 A(17,16,19) 107.7125 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.1924 estimate D2E/DX2 ! ! A37 A(1,20,21) 111.2103 estimate D2E/DX2 ! ! A38 A(1,20,22) 110.6476 estimate D2E/DX2 ! ! A39 A(1,20,23) 111.2827 estimate D2E/DX2 ! ! A40 A(21,20,22) 108.1924 estimate D2E/DX2 ! ! A41 A(21,20,23) 107.7125 estimate D2E/DX2 ! ! A42 A(22,20,23) 107.6469 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 117.3528 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -62.6472 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -117.3528 estimate D2E/DX2 ! ! D4 D(20,1,2,7) 62.6472 estimate D2E/DX2 ! ! D5 D(24,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(24,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(2,1,16,17) 63.8046 estimate D2E/DX2 ! ! D8 D(2,1,16,18) -176.5616 estimate D2E/DX2 ! ! D9 D(2,1,16,19) -56.2885 estimate D2E/DX2 ! ! D10 D(20,1,16,17) -61.9821 estimate D2E/DX2 ! ! D11 D(20,1,16,18) 57.6517 estimate D2E/DX2 ! ! D12 D(20,1,16,19) 177.9249 estimate D2E/DX2 ! ! D13 D(24,1,16,17) -179.0337 estimate D2E/DX2 ! ! D14 D(24,1,16,18) -59.3998 estimate D2E/DX2 ! ! D15 D(24,1,16,19) 60.8733 estimate D2E/DX2 ! ! D16 D(2,1,20,21) 56.2885 estimate D2E/DX2 ! ! D17 D(2,1,20,22) 176.5616 estimate D2E/DX2 ! ! D18 D(2,1,20,23) -63.8046 estimate D2E/DX2 ! ! D19 D(16,1,20,21) -177.9249 estimate D2E/DX2 ! ! D20 D(16,1,20,22) -57.6517 estimate D2E/DX2 ! ! D21 D(16,1,20,23) 61.9821 estimate D2E/DX2 ! ! D22 D(24,1,20,21) -60.8733 estimate D2E/DX2 ! ! D23 D(24,1,20,22) 59.3998 estimate D2E/DX2 ! ! D24 D(24,1,20,23) 179.0337 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D26 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D27 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D28 D(7,2,3,15) 180.0 estimate D2E/DX2 ! ! D29 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D30 D(1,2,7,8) 60.0 estimate D2E/DX2 ! ! D31 D(1,2,7,11) -60.0 estimate D2E/DX2 ! ! D32 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D33 D(3,2,7,8) -120.0 estimate D2E/DX2 ! ! D34 D(3,2,7,11) 120.0 estimate D2E/DX2 ! ! D35 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D36 D(2,3,4,14) 180.0 estimate D2E/DX2 ! ! D37 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D38 D(15,3,4,14) 0.0 estimate D2E/DX2 ! ! D39 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 180.0 estimate D2E/DX2 ! ! D42 D(14,4,5,13) 0.0 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D44 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D45 D(13,5,6,7) 180.0 estimate D2E/DX2 ! ! D46 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D47 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D48 D(5,6,7,8) 122.9248 estimate D2E/DX2 ! ! D49 D(5,6,7,11) -122.9248 estimate D2E/DX2 ! ! D50 D(12,6,7,2) 180.0 estimate D2E/DX2 ! ! D51 D(12,6,7,8) -57.0752 estimate D2E/DX2 ! ! D52 D(12,6,7,11) 57.0752 estimate D2E/DX2 ! ! D53 D(2,7,8,9) 137.7996 estimate D2E/DX2 ! ! D54 D(2,7,8,10) -42.2004 estimate D2E/DX2 ! ! D55 D(6,7,8,9) 7.5055 estimate D2E/DX2 ! ! D56 D(6,7,8,10) -172.4945 estimate D2E/DX2 ! ! D57 D(11,7,8,9) -102.2004 estimate D2E/DX2 ! ! D58 D(11,7,8,10) 77.7996 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 134 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.523498 3 6 0 1.205360 0.000000 2.236714 4 6 0 1.220506 0.000000 3.633133 5 6 0 0.021278 0.000000 4.345297 6 6 0 -1.189556 0.000000 3.649061 7 6 0 -1.197885 0.000000 2.254473 8 7 0 -2.003627 -1.241075 1.906746 9 8 0 -2.586389 -1.887579 2.815032 10 8 0 -2.102561 -1.688897 0.499597 11 1 0 -1.775687 0.889981 2.005116 12 1 0 -2.130542 0.000000 4.193626 13 1 0 0.028236 0.000000 5.432089 14 1 0 2.170049 0.000000 4.162506 15 1 0 2.146158 0.000000 1.689932 16 6 0 -0.656723 -1.269509 -0.574440 17 1 0 -1.717989 -1.325665 -0.304361 18 1 0 -0.591403 -1.277193 -1.669111 19 1 0 -0.168280 -2.174171 -0.196324 20 6 0 -0.656723 1.269509 -0.574440 21 1 0 -0.168280 2.174171 -0.196324 22 1 0 -0.591403 1.277193 -1.669111 23 1 0 -1.717989 1.325665 -0.304361 24 1 0 1.050475 0.000000 -0.321959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523498 0.000000 3 C 2.540824 1.400561 0.000000 4 C 3.832661 2.437251 1.396501 0.000000 5 C 4.345349 2.821879 2.418300 1.394749 0.000000 6 C 3.838058 2.435788 2.780351 2.410115 1.396733 7 C 2.552955 1.403301 2.403311 2.783760 2.420311 8 N 3.031578 2.387816 3.456406 3.862086 3.403974 9 O 4.263422 3.452597 4.274900 4.327204 3.564350 10 O 2.742760 2.884702 4.100279 4.869722 4.706641 11 H 2.822343 2.043792 3.119671 3.524156 3.081817 12 H 4.703797 3.415961 3.867525 3.397598 2.157158 13 H 5.432162 3.908692 3.405296 2.158181 1.086814 14 H 4.694206 3.416647 2.153903 1.087138 2.156533 15 H 2.731642 2.152602 1.088150 2.152408 3.400894 16 C 1.540429 2.538560 3.602999 4.779050 5.125930 17 H 2.191235 2.837242 4.093949 5.088811 5.138264 18 H 2.183326 3.489088 4.484981 5.747002 6.178973 19 H 2.189493 2.777252 3.540280 4.617411 5.038777 20 C 1.540429 2.538560 3.602999 4.779050 5.125930 21 H 2.189493 2.777252 3.540280 4.617411 5.038777 22 H 2.183326 3.489088 4.484981 5.747002 6.178973 23 H 2.191235 2.837242 4.093949 5.088811 5.138264 24 H 1.098707 2.123491 2.563357 3.958745 4.779386 6 7 8 9 10 6 C 0.000000 7 C 1.394613 0.000000 8 N 2.288807 1.520000 0.000000 9 O 2.491927 2.409382 1.258000 0.000000 10 O 3.688505 2.598153 1.480000 2.373774 0.000000 11 H 1.959125 1.090000 2.145468 3.004670 3.004005 12 H 1.087201 2.151781 2.605033 2.381443 4.061897 13 H 2.159214 3.405967 4.254031 4.153096 5.632241 14 H 3.398614 3.870862 4.903906 5.291724 5.875753 15 H 3.868485 3.391362 4.336818 5.217836 4.724498 16 C 4.442244 3.147580 2.823339 3.948942 1.849294 17 H 4.203115 2.928400 2.231084 3.286408 0.962383 18 H 5.501996 4.170558 3.844793 4.945713 2.675143 19 H 4.533984 3.434169 2.943139 3.872681 2.112165 20 C 4.442244 3.147580 3.778024 5.017902 3.463548 21 H 4.533984 3.434169 4.410817 5.604760 4.375962 22 H 5.501996 4.170558 4.595955 5.839802 3.972981 23 H 4.203115 2.928400 3.399814 4.561761 3.143537 24 H 4.559248 3.419522 3.979313 5.160470 3.670009 11 12 13 14 15 11 H 0.000000 12 H 2.389051 0.000000 13 H 3.973707 2.488798 0.000000 14 H 4.584237 4.300704 2.489820 0.000000 15 H 4.033891 4.955668 4.299922 2.472689 0.000000 16 C 3.545361 5.149587 6.177314 5.660473 3.820364 17 H 3.200953 4.707385 6.141135 6.068536 4.546012 18 H 4.427089 6.194502 7.241699 6.577583 4.517592 19 H 4.101113 5.277230 6.036942 5.403166 3.693455 20 C 2.837293 5.149587 6.177314 5.660473 3.820364 21 H 3.013178 5.277230 6.036942 5.403166 3.693455 22 H 3.879743 6.194502 7.241699 6.577583 4.517592 23 H 2.350922 4.707385 6.141135 6.068536 4.546012 24 H 3.767564 5.523530 5.844146 4.622107 2.290901 16 17 18 19 20 16 C 0.000000 17 H 1.096531 0.000000 18 H 1.096645 1.770335 0.000000 19 H 1.095428 1.770094 1.775585 0.000000 20 C 2.539018 2.816764 2.772772 3.498640 0.000000 21 H 3.498640 3.829115 3.776248 4.348342 1.095428 22 H 2.772772 3.147477 2.554386 3.776248 1.096645 23 H 2.816764 2.651330 3.147477 3.829115 1.096531 24 H 2.142412 3.069543 2.478267 2.495630 2.142412 21 22 23 24 21 H 0.000000 22 H 1.775585 0.000000 23 H 1.770094 1.770335 0.000000 24 H 2.495630 2.478267 3.069543 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515137 -1.116822 -0.145648 2 6 0 0.021778 -0.830977 -0.049623 3 6 0 -0.908105 -1.683232 -0.658351 4 6 0 -2.279798 -1.433620 -0.578550 5 6 0 -2.748270 -0.318947 0.116694 6 6 0 -1.833982 0.540971 0.729460 7 6 0 -0.465389 0.286127 0.646077 8 7 0 0.092013 1.554750 0.021339 9 8 0 -0.654282 2.553381 -0.147020 10 8 0 1.512741 1.615129 -0.388888 11 1 0 -0.155007 0.228185 1.689344 12 1 0 -2.187613 1.412938 1.274092 13 1 0 -3.814893 -0.120731 0.181419 14 1 0 -2.980497 -2.111091 -1.060133 15 1 0 -0.552265 -2.555461 -1.203021 16 6 0 2.267663 0.002815 -0.889313 17 1 0 2.208934 0.952209 -0.343801 18 1 0 3.328557 -0.251830 -1.000170 19 1 0 1.848914 0.165997 -1.888303 20 6 0 2.140234 -1.377524 1.237901 21 1 0 1.630677 -2.197983 1.754779 22 1 0 3.200356 -1.640525 1.139919 23 1 0 2.075868 -0.489189 1.877509 24 1 0 1.629603 -2.036594 -0.735627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3034892 0.9461878 0.6497938 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 732.9122246363 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 5.05D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations EnCoef did 3 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -554.710422283 A.U. after 28 cycles NFock= 28 Conv=0.84D-08 -V/T= 2.0076 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38805 -19.38294 -14.71058 -10.43921 -10.41516 Alpha occ. eigenvalues -- -10.40540 -10.40054 -10.38630 -10.38470 -10.38317 Alpha occ. eigenvalues -- -10.36019 -10.33290 -1.33871 -1.23417 -1.09241 Alpha occ. eigenvalues -- -1.00133 -0.99030 -0.94840 -0.90066 -0.85858 Alpha occ. eigenvalues -- -0.82661 -0.80761 -0.75818 -0.74863 -0.70325 Alpha occ. eigenvalues -- -0.69449 -0.67122 -0.66141 -0.63806 -0.62765 Alpha occ. eigenvalues -- -0.61047 -0.60436 -0.58744 -0.58128 -0.55723 Alpha occ. eigenvalues -- -0.54403 -0.53467 -0.52038 -0.51584 -0.50683 Alpha occ. eigenvalues -- -0.49407 -0.48683 -0.44125 -0.34627 Alpha virt. eigenvalues -- -0.30946 -0.28628 -0.19749 -0.15796 -0.09069 Alpha virt. eigenvalues -- -0.07560 -0.05870 -0.04958 -0.01974 -0.01359 Alpha virt. eigenvalues -- -0.00091 0.00775 0.02142 0.03116 0.03258 Alpha virt. eigenvalues -- 0.03797 0.04925 0.05760 0.06459 0.07549 Alpha virt. eigenvalues -- 0.08846 0.11758 0.13693 0.15573 0.15750 Alpha virt. eigenvalues -- 0.17249 0.28255 0.29530 0.32819 0.33391 Alpha virt. eigenvalues -- 0.34597 0.35899 0.36587 0.38112 0.39154 Alpha virt. eigenvalues -- 0.40794 0.41777 0.42242 0.42809 0.43922 Alpha virt. eigenvalues -- 0.45999 0.46445 0.48648 0.51566 0.52025 Alpha virt. eigenvalues -- 0.53577 0.56032 0.58209 0.60698 0.62487 Alpha virt. eigenvalues -- 0.63719 0.64956 0.65660 0.66705 0.67338 Alpha virt. eigenvalues -- 0.68354 0.69675 0.70942 0.71211 0.73205 Alpha virt. eigenvalues -- 0.73746 0.75258 0.76131 0.77424 0.77895 Alpha virt. eigenvalues -- 0.78523 0.80112 0.83044 0.84322 0.84710 Alpha virt. eigenvalues -- 0.85890 0.87981 0.89073 0.91690 0.94279 Alpha virt. eigenvalues -- 0.97778 1.00214 1.01390 1.06291 1.10083 Alpha virt. eigenvalues -- 1.13799 1.14685 1.20165 1.23007 1.25387 Alpha virt. eigenvalues -- 1.26462 1.28985 1.29781 1.33729 1.35852 Alpha virt. eigenvalues -- 1.37609 1.43803 1.45788 1.46945 1.50474 Alpha virt. eigenvalues -- 1.52502 1.55418 1.58313 1.60350 1.61899 Alpha virt. eigenvalues -- 1.64285 1.64961 1.69789 1.70511 1.73290 Alpha virt. eigenvalues -- 1.73787 1.76729 1.78660 1.80320 1.81814 Alpha virt. eigenvalues -- 1.84493 1.85144 1.89379 1.90954 1.91953 Alpha virt. eigenvalues -- 1.93422 1.94921 1.95771 2.01037 2.02160 Alpha virt. eigenvalues -- 2.04385 2.06584 2.08630 2.11617 2.14244 Alpha virt. eigenvalues -- 2.18270 2.20476 2.25372 2.28381 2.29765 Alpha virt. eigenvalues -- 2.32944 2.35223 2.37876 2.39635 2.41020 Alpha virt. eigenvalues -- 2.44338 2.47576 2.50871 2.54142 2.55127 Alpha virt. eigenvalues -- 2.58109 2.60240 2.67830 2.72531 2.83309 Alpha virt. eigenvalues -- 2.85616 2.89563 3.17437 3.50210 3.63718 Alpha virt. eigenvalues -- 3.87173 3.89323 3.94535 4.00628 4.08500 Alpha virt. eigenvalues -- 4.16037 4.23712 4.28667 4.43968 4.57899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097508 0.316181 -0.040183 0.006015 -0.000203 0.006779 2 C 0.316181 4.919479 0.577303 -0.016456 -0.028503 -0.034046 3 C -0.040183 0.577303 4.916558 0.490506 -0.039649 -0.042867 4 C 0.006015 -0.016456 0.490506 4.885199 0.484675 -0.018587 5 C -0.000203 -0.028503 -0.039649 0.484675 4.828557 0.566856 6 C 0.006779 -0.034046 -0.042867 -0.018587 0.566856 5.013882 7 C -0.057411 0.334786 -0.042467 -0.044221 -0.023356 0.333893 8 N -0.007291 -0.042859 0.002447 -0.001720 0.001449 -0.045262 9 O 0.000087 0.002367 -0.000041 0.000321 -0.001770 -0.004672 10 O -0.011672 0.023549 0.000222 -0.000039 0.000040 0.004997 11 H -0.010264 -0.045542 0.004137 0.000735 0.002745 -0.048549 12 H -0.000099 0.003994 0.000423 0.003637 -0.023805 0.362059 13 H 0.000005 0.000232 0.004332 -0.037208 0.370156 -0.035388 14 H -0.000106 0.003959 -0.032571 0.362824 -0.036176 0.004598 15 H -0.006772 -0.042154 0.366044 -0.037913 0.004602 -0.000054 16 C 0.331627 -0.054012 -0.000029 -0.000238 -0.000012 0.000087 17 H -0.000460 -0.014701 -0.000385 0.000025 -0.000027 -0.000063 18 H -0.029369 0.008079 0.000045 -0.000001 0.000001 0.000002 19 H -0.032804 -0.000184 0.000673 -0.000040 -0.000012 0.000017 20 C 0.336666 -0.047029 0.000194 -0.000214 0.000014 0.000193 21 H -0.032028 0.000408 0.000928 -0.000048 0.000005 -0.000093 22 H -0.026124 0.004538 -0.000006 0.000003 0.000000 -0.000003 23 H -0.030297 -0.012136 -0.000182 0.000023 -0.000014 0.000286 24 H 0.389194 -0.051673 -0.006959 0.000457 -0.000013 -0.000073 7 8 9 10 11 12 1 C -0.057411 -0.007291 0.000087 -0.011672 -0.010264 -0.000099 2 C 0.334786 -0.042859 0.002367 0.023549 -0.045542 0.003994 3 C -0.042467 0.002447 -0.000041 0.000222 0.004137 0.000423 4 C -0.044221 -0.001720 0.000321 -0.000039 0.000735 0.003637 5 C -0.023356 0.001449 -0.001770 0.000040 0.002745 -0.023805 6 C 0.333893 -0.045262 -0.004672 0.004997 -0.048549 0.362059 7 C 5.267222 0.155510 -0.068882 -0.043210 0.355130 -0.037574 8 N 0.155510 6.425429 0.232580 0.006892 -0.056439 -0.004737 9 O -0.068882 0.232580 8.102208 -0.036846 0.002291 0.006053 10 O -0.043210 0.006892 -0.036846 8.632271 0.008244 0.000010 11 H 0.355130 -0.056439 0.002291 0.008244 0.530359 -0.004273 12 H -0.037574 -0.004737 0.006053 0.000010 -0.004273 0.456515 13 H 0.005051 -0.000041 -0.000019 0.000000 -0.000236 -0.003912 14 H 0.000281 0.000003 0.000000 0.000000 0.000021 -0.000108 15 H 0.006580 -0.000054 0.000001 -0.000015 -0.000223 0.000010 16 C -0.019720 0.041777 -0.000874 -0.297988 -0.004354 0.000011 17 H 0.005669 0.014592 0.000396 0.041969 -0.001820 0.000002 18 H -0.000058 -0.000556 0.000003 0.010815 0.000165 0.000000 19 H 0.000880 -0.001603 0.000044 -0.006824 0.000091 0.000000 20 C -0.000159 -0.001472 -0.000004 0.001881 0.007687 0.000002 21 H -0.000867 0.000062 0.000000 -0.000052 0.000119 0.000000 22 H -0.000012 -0.000003 0.000000 -0.000027 -0.000110 0.000000 23 H 0.004465 -0.000111 -0.000006 0.001248 0.002339 0.000008 24 H 0.005153 0.000238 0.000001 0.000073 -0.000302 0.000002 13 14 15 16 17 18 1 C 0.000005 -0.000106 -0.006772 0.331627 -0.000460 -0.029369 2 C 0.000232 0.003959 -0.042154 -0.054012 -0.014701 0.008079 3 C 0.004332 -0.032571 0.366044 -0.000029 -0.000385 0.000045 4 C -0.037208 0.362824 -0.037913 -0.000238 0.000025 -0.000001 5 C 0.370156 -0.036176 0.004602 -0.000012 -0.000027 0.000001 6 C -0.035388 0.004598 -0.000054 0.000087 -0.000063 0.000002 7 C 0.005051 0.000281 0.006580 -0.019720 0.005669 -0.000058 8 N -0.000041 0.000003 -0.000054 0.041777 0.014592 -0.000556 9 O -0.000019 0.000000 0.000001 -0.000874 0.000396 0.000003 10 O 0.000000 0.000000 -0.000015 -0.297988 0.041969 0.010815 11 H -0.000236 0.000021 -0.000223 -0.004354 -0.001820 0.000165 12 H -0.003912 -0.000108 0.000010 0.000011 0.000002 0.000000 13 H 0.485008 -0.004247 -0.000102 0.000000 0.000000 0.000000 14 H -0.004247 0.477365 -0.004382 0.000002 0.000000 0.000000 15 H -0.000102 -0.004382 0.506056 0.000058 0.000007 -0.000033 16 C 0.000000 0.000002 0.000058 5.693920 0.202426 0.308108 17 H 0.000000 0.000000 0.000007 0.202426 0.366112 -0.013096 18 H 0.000000 0.000000 -0.000033 0.308108 -0.013096 0.515646 19 H 0.000000 0.000001 0.000011 0.359588 -0.014379 -0.020230 20 C 0.000000 0.000002 0.000090 -0.061789 -0.001189 -0.001498 21 H 0.000000 0.000000 0.000074 0.004893 -0.000055 -0.000097 22 H 0.000000 0.000000 -0.000015 -0.003012 -0.000283 0.003235 23 H 0.000000 0.000000 -0.000002 -0.007529 0.004149 -0.000229 24 H 0.000000 -0.000008 0.006541 -0.031793 0.002263 -0.004685 19 20 21 22 23 24 1 C -0.032804 0.336666 -0.032028 -0.026124 -0.030297 0.389194 2 C -0.000184 -0.047029 0.000408 0.004538 -0.012136 -0.051673 3 C 0.000673 0.000194 0.000928 -0.000006 -0.000182 -0.006959 4 C -0.000040 -0.000214 -0.000048 0.000003 0.000023 0.000457 5 C -0.000012 0.000014 0.000005 0.000000 -0.000014 -0.000013 6 C 0.000017 0.000193 -0.000093 -0.000003 0.000286 -0.000073 7 C 0.000880 -0.000159 -0.000867 -0.000012 0.004465 0.005153 8 N -0.001603 -0.001472 0.000062 -0.000003 -0.000111 0.000238 9 O 0.000044 -0.000004 0.000000 0.000000 -0.000006 0.000001 10 O -0.006824 0.001881 -0.000052 -0.000027 0.001248 0.000073 11 H 0.000091 0.007687 0.000119 -0.000110 0.002339 -0.000302 12 H 0.000000 0.000002 0.000000 0.000000 0.000008 0.000002 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000001 0.000002 0.000000 0.000000 0.000000 -0.000008 15 H 0.000011 0.000090 0.000074 -0.000015 -0.000002 0.006541 16 C 0.359588 -0.061789 0.004893 -0.003012 -0.007529 -0.031793 17 H -0.014379 -0.001189 -0.000055 -0.000283 0.004149 0.002263 18 H -0.020230 -0.001498 -0.000097 0.003235 -0.000229 -0.004685 19 H 0.492892 0.004753 -0.000144 -0.000020 0.000017 -0.002557 20 C 0.004753 5.147160 0.374944 0.376523 0.374119 -0.040326 21 H -0.000144 0.374944 0.519657 -0.021991 -0.028982 -0.002909 22 H -0.000020 0.376523 -0.021991 0.490955 -0.024038 -0.003242 23 H 0.000017 0.374119 -0.028982 -0.024038 0.542293 0.004538 24 H -0.002557 -0.040326 -0.002909 -0.003242 0.004538 0.528448 Mulliken charges: 1 1 C -0.198979 2 C 0.194419 3 C -0.158471 4 C -0.077736 5 C -0.105562 6 C -0.063992 7 C -0.136681 8 N 0.281170 9 O -0.233238 10 O -0.335540 11 H 0.258050 12 H 0.241784 13 H 0.216369 14 H 0.228542 15 H 0.201646 16 C -0.461147 17 H 0.408847 18 H 0.223754 19 H 0.219830 20 C -0.470547 21 H 0.186176 22 H 0.203630 23 H 0.170042 24 H 0.207632 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008653 2 C 0.194419 3 C 0.043175 4 C 0.150806 5 C 0.110808 6 C 0.177792 7 C 0.121369 8 N 0.281170 9 O -0.233238 10 O 0.073307 16 C -0.017564 20 C 0.089301 Electronic spatial extent (au): = 1844.9747 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5653 Y= -3.8868 Z= 0.5195 Tot= 4.2222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7012 YY= -62.8955 ZZ= -62.7588 XY= 0.6891 XZ= -0.9170 YZ= 5.2580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0840 YY= -7.1103 ZZ= -6.9737 XY= 0.6891 XZ= -0.9170 YZ= 5.2580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3924 YYY= -10.6579 ZZZ= 0.8588 XYY= -6.0024 XXY= -11.6471 XXZ= -5.4623 XZZ= 1.9070 YZZ= 4.0236 YYZ= -3.6302 XYZ= -10.6116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.3424 YYYY= -784.0333 ZZZZ= -263.5815 XXXY= 17.2584 XXXZ= -3.1881 YYYX= 9.9032 YYYZ= 26.8470 ZZZX= -4.4482 ZZZY= 2.7696 XXYY= -307.9023 XXZZ= -245.6786 YYZZ= -164.0255 XXYZ= 20.7846 YYXZ= 10.5983 ZZXY= -1.1879 N-N= 7.329122246363D+02 E-N=-2.741337486831D+03 KE= 5.505374098628D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015028205 0.005491116 0.005378376 2 6 0.074892416 -0.010786550 -0.022969961 3 6 -0.002969935 -0.001107869 -0.015478404 4 6 0.012962031 0.000675075 -0.008785342 5 6 -0.042963058 0.000917710 0.003509878 6 6 0.045685854 0.005131055 0.095237970 7 6 -0.040967330 0.007777430 -0.025871721 8 7 -0.090186408 -0.010236835 0.019856654 9 8 0.045700734 -0.002681688 -0.052532489 10 8 -0.123302905 -0.062736598 0.192788730 11 1 -0.017111482 0.005102587 -0.015792927 12 1 0.002269470 0.000741124 -0.002294940 13 1 -0.000737909 0.001111977 -0.001274317 14 1 -0.000434233 -0.001066180 -0.000500198 15 1 -0.001234258 0.000005961 0.000466394 16 6 0.176469261 -0.006242823 -0.073399806 17 1 -0.015496355 0.067572638 -0.087137948 18 1 -0.004862022 -0.001880450 -0.006067360 19 1 0.002491455 0.002956468 -0.006950408 20 6 -0.004798660 0.004523723 0.001408305 21 1 0.000220764 -0.000137595 -0.001192981 22 1 0.000600348 -0.000701596 0.002087300 23 1 -0.000531124 0.000612982 -0.001837387 24 1 -0.000668449 -0.005041660 0.001352582 ------------------------------------------------------------------- Cartesian Forces: Max 0.192788730 RMS 0.044416474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.537666821 RMS 0.110771596 Search for a local minimum. Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00455 Eigenvalues --- 0.01485 0.02068 0.02107 0.02130 0.02141 Eigenvalues --- 0.02147 0.02148 0.02152 0.03598 0.04814 Eigenvalues --- 0.05255 0.05394 0.05394 0.05454 0.05454 Eigenvalues --- 0.05663 0.06559 0.07785 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16988 0.17969 Eigenvalues --- 0.18433 0.19631 0.22000 0.22946 0.25000 Eigenvalues --- 0.25000 0.25000 0.28481 0.28481 0.30032 Eigenvalues --- 0.30367 0.33826 0.34056 0.34056 0.34069 Eigenvalues --- 0.34069 0.34193 0.34193 0.34570 0.34813 Eigenvalues --- 0.35027 0.35138 0.35145 0.35183 0.41173 Eigenvalues --- 0.41837 0.45491 0.45869 0.46299 0.46443 Eigenvalues --- 0.80350 RFO step: Lambda=-1.12908781D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.18512321 RMS(Int)= 0.00915141 Iteration 2 RMS(Cart)= 0.01845928 RMS(Int)= 0.00053140 Iteration 3 RMS(Cart)= 0.00023394 RMS(Int)= 0.00052470 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00052470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87899 0.16636 0.00000 0.04300 0.04300 2.92199 R2 2.91099 -0.05434 0.00000 -0.01420 -0.01420 2.89679 R3 2.91099 0.00529 0.00000 0.00138 0.00138 2.91237 R4 2.07625 -0.00103 0.00000 -0.00026 -0.00026 2.07599 R5 2.64668 0.02379 0.00000 0.00588 0.00599 2.65267 R6 2.65185 0.33540 0.00000 0.07956 0.07932 2.73117 R7 2.63900 -0.01474 0.00000 -0.00419 -0.00384 2.63516 R8 2.05631 -0.00131 0.00000 -0.00033 -0.00033 2.05598 R9 2.63569 -0.03511 0.00000 -0.00925 -0.00901 2.62669 R10 2.05439 -0.00063 0.00000 -0.00016 -0.00016 2.05424 R11 2.63944 -0.06609 0.00000 -0.01569 -0.01580 2.62364 R12 2.05378 -0.00128 0.00000 -0.00032 -0.00032 2.05346 R13 2.63544 0.10099 0.00000 0.02417 0.02383 2.65927 R14 2.05451 -0.00311 0.00000 -0.00078 -0.00078 2.05374 R15 2.87238 0.11410 0.00000 0.02942 0.02942 2.90181 R16 2.05980 0.01685 0.00000 0.00421 0.00421 2.06402 R17 2.37728 -0.05772 0.00000 -0.01104 -0.01104 2.36624 R18 2.79679 -0.15607 0.00000 -0.03910 -0.03910 2.75770 R19 2.07214 -0.00993 0.00000 -0.00250 -0.00250 2.06965 R20 2.07236 0.00578 0.00000 0.00145 0.00145 2.07381 R21 2.07006 -0.00373 0.00000 -0.00094 -0.00094 2.06912 R22 2.07006 -0.00042 0.00000 -0.00011 -0.00011 2.06995 R23 2.07236 -0.00205 0.00000 -0.00052 -0.00052 2.07184 R24 2.07214 0.00009 0.00000 0.00002 0.00002 2.07217 A1 1.95294 0.27763 0.00000 0.07988 0.08014 2.03308 A2 1.95294 -0.09508 0.00000 -0.02622 -0.02611 1.92683 A3 1.86820 -0.08258 0.00000 -0.02439 -0.02413 1.84406 A4 1.93732 -0.09906 0.00000 -0.02688 -0.02681 1.91051 A5 1.87374 -0.07972 0.00000 -0.02372 -0.02348 1.85027 A6 1.87374 0.07126 0.00000 0.01890 0.01824 1.89198 A7 2.10509 -0.41329 0.00000 -0.11168 -0.11142 1.99367 A8 2.11870 0.53767 0.00000 0.14308 0.14326 2.26196 A9 2.05939 -0.12438 0.00000 -0.03140 -0.03201 2.02738 A10 2.11594 0.10554 0.00000 0.02859 0.02862 2.14456 A11 2.08082 -0.05298 0.00000 -0.01436 -0.01437 2.06645 A12 2.08642 -0.05255 0.00000 -0.01423 -0.01425 2.07218 A13 2.09584 0.01740 0.00000 0.00270 0.00287 2.09870 A14 2.09023 -0.00892 0.00000 -0.00141 -0.00151 2.08872 A15 2.09712 -0.00848 0.00000 -0.00129 -0.00138 2.09574 A16 2.08387 -0.00658 0.00000 -0.00337 -0.00367 2.08020 A17 2.10028 0.00405 0.00000 0.00190 0.00203 2.10231 A18 2.09904 0.00253 0.00000 0.00147 0.00160 2.10063 A19 2.09861 0.07813 0.00000 0.02208 0.02123 2.11984 A20 2.09513 -0.03818 0.00000 -0.01079 -0.01037 2.08477 A21 2.08945 -0.03995 0.00000 -0.01129 -0.01087 2.07858 A22 2.11273 -0.07010 0.00000 -0.01860 -0.01722 2.09551 A23 1.91063 0.40416 0.00000 0.11432 0.11349 2.02412 A24 1.91063 -0.06180 0.00000 -0.01672 -0.01751 1.89313 A25 1.80486 -0.31921 0.00000 -0.09068 -0.08937 1.71549 A26 1.80486 0.05051 0.00000 0.01167 0.01061 1.81547 A27 1.91063 -0.03097 0.00000 -0.00779 -0.00937 1.90127 A28 2.09440 -0.12753 0.00000 -0.03417 -0.03417 2.06023 A29 2.09440 0.30681 0.00000 0.08219 0.08219 2.17659 A30 2.09440 -0.17928 0.00000 -0.04803 -0.04803 2.04636 A31 1.94225 -0.02161 0.00000 -0.00622 -0.00625 1.93600 A32 1.93117 -0.00693 0.00000 -0.00239 -0.00241 1.92875 A33 1.94099 0.01942 0.00000 0.00599 0.00599 1.94698 A34 1.87879 -0.02537 0.00000 -0.00808 -0.00813 1.87066 A35 1.87994 0.03849 0.00000 0.01178 0.01178 1.89171 A36 1.88831 -0.00389 0.00000 -0.00106 -0.00106 1.88725 A37 1.94099 0.00063 0.00000 0.00019 0.00019 1.94117 A38 1.93117 -0.00227 0.00000 -0.00066 -0.00066 1.93050 A39 1.94225 0.00257 0.00000 0.00075 0.00075 1.94300 A40 1.88831 -0.00002 0.00000 -0.00002 -0.00002 1.88829 A41 1.87994 -0.00042 0.00000 -0.00010 -0.00010 1.87984 A42 1.87879 -0.00054 0.00000 -0.00016 -0.00016 1.87863 D1 2.04819 0.00288 0.00000 -0.00020 -0.00019 2.04800 D2 -1.09340 -0.06082 0.00000 -0.02151 -0.02156 -1.11496 D3 -2.04819 0.01310 0.00000 0.00578 0.00562 -2.04257 D4 1.09340 -0.05060 0.00000 -0.01553 -0.01574 1.07766 D5 0.00000 -0.00362 0.00000 -0.00073 -0.00049 -0.00049 D6 3.14159 -0.06732 0.00000 -0.02204 -0.02186 3.11974 D7 1.11360 0.05530 0.00000 0.01887 0.01887 1.13247 D8 -3.08158 0.00465 0.00000 0.00306 0.00309 -3.07849 D9 -0.98242 0.00797 0.00000 0.00409 0.00411 -0.97831 D10 -1.08179 0.04552 0.00000 0.01330 0.01346 -1.06833 D11 1.00621 -0.00514 0.00000 -0.00251 -0.00232 1.00389 D12 3.10537 -0.00181 0.00000 -0.00148 -0.00131 3.10407 D13 -3.12473 0.06108 0.00000 0.01929 0.01909 -3.10564 D14 -1.03672 0.01043 0.00000 0.00348 0.00331 -1.03341 D15 1.06244 0.01376 0.00000 0.00451 0.00432 1.06676 D16 0.98242 -0.10827 0.00000 -0.03221 -0.03227 0.95015 D17 3.08158 -0.10940 0.00000 -0.03256 -0.03262 3.04896 D18 -1.11360 -0.10990 0.00000 -0.03272 -0.03278 -1.14637 D19 -3.10537 0.10931 0.00000 0.03251 0.03258 -3.07280 D20 -1.00621 0.10818 0.00000 0.03216 0.03223 -0.97399 D21 1.08179 0.10768 0.00000 0.03200 0.03207 1.11386 D22 -1.06244 0.00133 0.00000 0.00044 0.00042 -1.06202 D23 1.03672 0.00020 0.00000 0.00008 0.00007 1.03679 D24 3.12473 -0.00030 0.00000 -0.00007 -0.00009 3.12464 D25 3.14159 -0.04016 0.00000 -0.01487 -0.01305 3.12855 D26 0.00000 -0.04792 0.00000 -0.01621 -0.01468 -0.01468 D27 0.00000 0.02142 0.00000 0.00573 0.00529 0.00529 D28 3.14159 0.01366 0.00000 0.00440 0.00366 -3.13793 D29 3.14159 0.09304 0.00000 0.03073 0.03180 -3.10979 D30 1.04720 0.22645 0.00000 0.06808 0.06917 1.11636 D31 -1.04720 0.05471 0.00000 0.01786 0.01847 -1.02873 D32 0.00000 0.03096 0.00000 0.00995 0.01010 0.01010 D33 -2.09440 0.16436 0.00000 0.04731 0.04746 -2.04693 D34 2.09440 -0.00737 0.00000 -0.00292 -0.00324 2.09116 D35 0.00000 -0.03738 0.00000 -0.01113 -0.01095 -0.01095 D36 3.14159 -0.01237 0.00000 -0.00332 -0.00330 3.13829 D37 3.14159 -0.02959 0.00000 -0.00979 -0.00932 3.13228 D38 0.00000 -0.00459 0.00000 -0.00198 -0.00167 -0.00167 D39 0.00000 0.00078 0.00000 0.00081 0.00074 0.00074 D40 3.14159 0.03444 0.00000 0.01021 0.01028 -3.13132 D41 3.14159 -0.02433 0.00000 -0.00704 -0.00694 3.13465 D42 0.00000 0.00933 0.00000 0.00237 0.00260 0.00260 D43 0.00000 0.05097 0.00000 0.01469 0.01485 0.01485 D44 3.14159 0.05812 0.00000 0.01606 0.01646 -3.12513 D45 3.14159 0.01734 0.00000 0.00529 0.00532 -3.13627 D46 0.00000 0.02449 0.00000 0.00666 0.00693 0.00693 D47 0.00000 -0.06761 0.00000 -0.02031 -0.02046 -0.02046 D48 2.14544 0.15165 0.00000 0.04219 0.04305 2.18849 D49 -2.14544 0.01890 0.00000 0.00459 0.00525 -2.14019 D50 3.14159 -0.07473 0.00000 -0.02168 -0.02206 3.11953 D51 -0.99615 0.14453 0.00000 0.04083 0.04145 -0.95470 D52 0.99615 0.01178 0.00000 0.00323 0.00365 0.99980 D53 2.40506 -0.09014 0.00000 -0.02656 -0.02820 2.37685 D54 -0.73654 -0.10158 0.00000 -0.03030 -0.03194 -0.76847 D55 0.13100 -0.03929 0.00000 -0.01342 -0.01180 0.11919 D56 -3.01060 -0.05072 0.00000 -0.01715 -0.01554 -3.02613 D57 -1.78373 0.06271 0.00000 0.01819 0.01822 -1.76552 D58 1.35786 0.05128 0.00000 0.01446 0.01448 1.37234 Item Value Threshold Converged? Maximum Force 0.537667 0.000450 NO RMS Force 0.110772 0.000300 NO Maximum Displacement 0.851123 0.001800 NO RMS Displacement 0.198014 0.001200 NO Predicted change in Energy=-4.048136D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038989 -0.005328 -0.038539 2 6 0 -0.102820 -0.024488 1.501078 3 6 0 1.118721 -0.004584 2.192386 4 6 0 1.200672 -0.001963 3.584441 5 6 0 0.043157 -0.006308 4.353979 6 6 0 -1.191697 -0.014165 3.719429 7 6 0 -1.296208 -0.035645 2.316254 8 7 0 -2.192205 -1.275232 2.179920 9 8 0 -2.653345 -1.786187 3.225951 10 8 0 -2.552956 -1.904569 0.913673 11 1 0 -1.884191 0.854264 2.081084 12 1 0 -2.099488 -0.002009 4.316824 13 1 0 0.103032 0.005342 5.438910 14 1 0 2.175083 0.010726 4.066157 15 1 0 2.040315 0.007820 1.614280 16 6 0 -0.498635 -1.228541 -0.789895 17 1 0 -1.584739 -1.311389 -0.675884 18 1 0 -0.291124 -1.141810 -1.864015 19 1 0 -0.041693 -2.155555 -0.428335 20 6 0 -0.593832 1.273786 -0.620413 21 1 0 -0.177164 2.171324 -0.150677 22 1 0 -0.413064 1.337127 -1.699923 23 1 0 -1.679036 1.288600 -0.463829 24 1 0 1.119255 0.021215 -0.236466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546252 0.000000 3 C 2.478476 1.403732 0.000000 4 C 3.804668 2.457641 1.394468 0.000000 5 C 4.392519 2.856690 2.414400 1.389982 0.000000 6 C 3.954363 2.471202 2.769474 2.396206 1.388373 7 C 2.707161 1.445273 2.418303 2.800686 2.438663 8 N 3.392999 2.527987 3.546397 3.886581 3.366533 9 O 4.590971 3.547386 4.297773 4.262092 3.422213 10 O 3.351417 3.143710 4.327384 4.984238 4.709447 11 H 2.988364 2.069274 3.125298 3.536889 3.101822 12 H 4.852038 3.451900 3.856178 3.380450 2.142971 13 H 5.477833 3.943322 3.401712 2.154977 1.086645 14 H 4.627276 3.430702 2.151083 1.087055 2.151335 15 H 2.595628 2.146365 1.087978 2.141642 3.390397 16 C 1.532914 2.618200 3.606648 4.850459 5.314775 17 H 2.179104 2.931103 4.152518 5.255805 5.445439 18 H 2.175530 3.550735 4.442447 5.762845 6.329657 19 H 2.186762 2.875382 3.583492 4.720572 5.243757 20 C 1.541160 2.535219 3.532549 4.746428 5.175806 21 H 2.190231 2.748711 3.450194 4.535715 5.008247 22 H 2.183286 3.492371 4.392792 5.685227 6.217932 23 H 2.192426 2.840690 4.068814 5.132910 5.277690 24 H 1.098569 2.124762 2.428988 3.821844 4.714968 6 7 8 9 10 6 C 0.000000 7 C 1.407225 0.000000 8 N 2.227419 1.535570 0.000000 9 O 2.349468 2.394529 1.252160 0.000000 10 O 3.646768 2.653210 1.459310 2.317481 0.000000 11 H 1.979366 1.092230 2.153926 2.978977 3.069407 12 H 1.086790 2.156077 2.489186 2.163343 3.925150 13 H 2.152515 3.422066 4.186765 3.962876 5.583887 14 H 3.384679 3.887695 4.927960 5.220016 5.996738 15 H 3.857206 3.409845 4.458744 5.276968 5.024561 16 C 4.721128 3.421592 3.419088 4.591379 2.753070 17 H 4.599571 3.265527 2.919922 4.073287 1.953459 18 H 5.766929 4.439420 4.470495 5.648280 3.662409 19 H 4.807495 3.687899 3.493232 4.506769 2.858395 20 C 4.566234 3.291194 4.110251 5.329123 4.036525 21 H 4.558877 3.494098 4.622859 5.761509 4.836335 22 H 5.639294 4.335219 5.004293 6.248054 4.681732 23 H 4.408440 3.103070 3.718331 4.900824 3.585747 24 H 4.581577 3.514836 4.299472 5.430243 4.303091 11 12 13 14 15 11 H 0.000000 12 H 2.403766 0.000000 13 H 3.993084 2.471887 0.000000 14 H 4.596714 4.281933 2.485533 0.000000 15 H 4.041796 4.943865 4.287292 2.455580 0.000000 16 C 3.807935 5.490509 6.378282 5.680299 3.708761 17 H 3.518608 5.187155 6.478662 6.194450 4.486221 18 H 4.699573 6.540038 7.402975 6.525141 4.342325 19 H 4.330242 5.602572 6.254198 5.459609 3.631421 20 C 3.023097 5.317045 6.229765 5.588037 3.679029 21 H 3.103118 5.327032 6.001122 5.289890 3.565534 22 H 4.085754 6.390505 7.280312 6.457982 4.332444 23 H 2.589849 4.969617 6.298004 6.083418 4.448877 24 H 3.884030 5.576135 5.765661 4.430288 2.067314 16 17 18 19 20 16 C 0.000000 17 H 1.095210 0.000000 18 H 1.097414 1.764611 0.000000 19 H 1.094932 1.776201 1.775126 0.000000 20 C 2.509867 2.769134 2.733731 3.478812 0.000000 21 H 3.474339 3.792941 3.731672 4.337895 1.095371 22 H 2.723624 3.071825 2.487353 3.735463 1.096371 23 H 2.799226 2.610326 3.129492 3.813707 1.096543 24 H 2.117957 3.046392 2.447593 2.474458 2.156621 21 22 23 24 21 H 0.000000 22 H 1.775302 0.000000 23 H 1.769996 1.770019 0.000000 24 H 2.512176 2.494260 3.080323 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842147 -0.821480 -0.133236 2 6 0 0.302281 -0.754496 -0.009857 3 6 0 -0.370236 -1.838743 -0.595172 4 6 0 -1.758531 -1.968287 -0.575330 5 6 0 -2.542461 -1.007792 0.053124 6 6 0 -1.926074 0.079261 0.658070 7 6 0 -0.528084 0.238302 0.633308 8 7 0 -0.476492 1.650188 0.031733 9 8 0 -1.556700 2.264733 -0.121208 10 8 0 0.745838 2.336389 -0.374007 11 1 0 -0.249188 0.292015 1.687963 12 1 0 -2.533856 0.824762 1.163977 13 1 0 -3.623954 -1.110294 0.078865 14 1 0 -2.225571 -2.828626 -1.047961 15 1 0 0.219913 -2.609530 -1.086401 16 6 0 2.513417 0.300995 -0.932782 17 1 0 2.380202 1.268244 -0.436628 18 1 0 3.593456 0.123511 -1.012347 19 1 0 2.104432 0.373270 -1.945888 20 6 0 2.489279 -0.915759 1.262294 21 1 0 2.078457 -1.754957 1.833968 22 1 0 3.572973 -1.058067 1.176346 23 1 0 2.319290 -0.001446 1.843279 24 1 0 2.055757 -1.751181 -0.678103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1753743 0.9153815 0.6012284 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.6577855748 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 5.33D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990958 0.004578 0.006035 -0.133962 Ang= 15.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.889552780 A.U. after 19 cycles NFock= 19 Conv=0.86D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004819082 0.001036313 0.003807211 2 6 0.063312503 -0.013746060 -0.031658231 3 6 -0.004682791 0.003708490 -0.017332508 4 6 0.007205097 -0.000775165 -0.005682020 5 6 -0.033250884 0.004322441 0.011984265 6 6 0.041278754 0.016594865 0.086119601 7 6 -0.035831747 -0.011221392 -0.024697485 8 7 -0.083590937 -0.109362178 -0.086979819 9 8 0.025269291 0.025795479 -0.046936575 10 8 0.036506546 0.072190045 0.123789380 11 1 -0.010839449 0.004528457 -0.011454648 12 1 0.003600748 0.002048876 -0.002911243 13 1 -0.000983703 0.000476883 -0.001210570 14 1 0.000357122 -0.001512238 -0.000155515 15 1 -0.002150434 0.000548169 0.001330498 16 6 -0.010231361 -0.008887092 -0.004344555 17 1 0.009328954 0.000057283 -0.004596871 18 1 0.005286207 0.003831646 0.003010594 19 1 -0.000976738 -0.000187838 -0.000559566 20 6 -0.003498507 0.009389383 0.005112041 21 1 0.000374003 0.001369927 -0.001694519 22 1 0.001126710 -0.002199633 0.002367032 23 1 -0.000436896 -0.001268262 -0.001389997 24 1 -0.002353405 0.003261600 0.004083502 ------------------------------------------------------------------- Cartesian Forces: Max 0.123789380 RMS 0.031420312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147569234 RMS 0.017991168 Search for a local minimum. Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-01 DEPred=-4.05D-01 R= 4.43D-01 Trust test= 4.43D-01 RLast= 3.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.00233 0.00457 Eigenvalues --- 0.01510 0.02101 0.02110 0.02136 0.02141 Eigenvalues --- 0.02147 0.02148 0.02153 0.03511 0.04919 Eigenvalues --- 0.05271 0.05360 0.05389 0.05457 0.05527 Eigenvalues --- 0.05618 0.06044 0.08405 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16955 0.18889 Eigenvalues --- 0.19592 0.20587 0.21998 0.23105 0.24991 Eigenvalues --- 0.25000 0.28461 0.28480 0.29776 0.30291 Eigenvalues --- 0.33708 0.33827 0.34055 0.34056 0.34069 Eigenvalues --- 0.34074 0.34193 0.34193 0.34811 0.35027 Eigenvalues --- 0.35138 0.35145 0.35183 0.39345 0.41627 Eigenvalues --- 0.45014 0.45850 0.46221 0.46295 0.80020 Eigenvalues --- 3.55921 RFO step: Lambda=-9.93255667D-02 EMin= 2.30048378D-03 Quartic linear search produced a step of 0.10369. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.06467692 RMS(Int)= 0.00404203 Iteration 2 RMS(Cart)= 0.00411487 RMS(Int)= 0.00022410 Iteration 3 RMS(Cart)= 0.00001881 RMS(Int)= 0.00022350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92199 -0.00626 0.00446 -0.01643 -0.01197 2.91002 R2 2.89679 0.00613 -0.00147 0.01323 0.01175 2.90854 R3 2.91237 0.00539 0.00014 0.00985 0.00999 2.92236 R4 2.07599 -0.00297 -0.00003 -0.00482 -0.00485 2.07114 R5 2.65267 -0.01037 0.00062 -0.01418 -0.01351 2.63915 R6 2.73117 0.05541 0.00822 0.06800 0.07644 2.80761 R7 2.63516 0.01232 -0.00040 0.01384 0.01328 2.64844 R8 2.05598 -0.00252 -0.00003 -0.00398 -0.00401 2.05197 R9 2.62669 0.01912 -0.00093 0.02299 0.02183 2.64852 R10 2.05424 0.00023 -0.00002 0.00039 0.00037 2.05461 R11 2.62364 -0.02434 -0.00164 -0.02961 -0.03130 2.59234 R12 2.05346 -0.00126 -0.00003 -0.00196 -0.00199 2.05147 R13 2.65927 0.07729 0.00247 0.09831 0.10094 2.76021 R14 2.05374 -0.00458 -0.00008 -0.00719 -0.00727 2.04646 R15 2.90181 0.02281 0.00305 0.03693 0.03998 2.94178 R16 2.06402 0.01199 0.00044 0.01873 0.01916 2.08318 R17 2.36624 -0.05904 -0.00114 -0.04646 -0.04761 2.31863 R18 2.75770 -0.14757 -0.00405 -0.23300 -0.23705 2.52064 R19 2.06965 -0.00973 -0.00026 -0.01555 -0.01581 2.05384 R20 2.07381 -0.00164 0.00015 -0.00283 -0.00268 2.07113 R21 2.06912 -0.00043 -0.00010 -0.00060 -0.00070 2.06842 R22 2.06995 0.00054 -0.00001 0.00088 0.00087 2.07082 R23 2.07184 -0.00227 -0.00005 -0.00364 -0.00369 2.06815 R24 2.07217 0.00021 0.00000 0.00034 0.00035 2.07251 A1 2.03308 0.01552 0.00831 0.02718 0.03562 2.06870 A2 1.92683 -0.00850 -0.00271 -0.01610 -0.01901 1.90782 A3 1.84406 -0.00530 -0.00250 -0.01565 -0.01817 1.82589 A4 1.91051 -0.00180 -0.00278 0.00351 0.00079 1.91130 A5 1.85027 -0.00358 -0.00243 -0.00270 -0.00498 1.84529 A6 1.89198 0.00332 0.00189 0.00244 0.00407 1.89606 A7 1.99367 -0.00788 -0.01155 -0.00084 -0.01271 1.98096 A8 2.26196 0.01073 0.01485 -0.00020 0.01430 2.27626 A9 2.02738 -0.00296 -0.00332 0.00057 -0.00246 2.02492 A10 2.14456 0.00656 0.00297 0.00500 0.00797 2.15252 A11 2.06645 -0.00330 -0.00149 -0.00252 -0.00402 2.06243 A12 2.07218 -0.00327 -0.00148 -0.00247 -0.00396 2.06822 A13 2.09870 0.01315 0.00030 0.02113 0.02113 2.11983 A14 2.08872 -0.00688 -0.00016 -0.01141 -0.01145 2.07727 A15 2.09574 -0.00628 -0.00014 -0.00979 -0.00981 2.08593 A16 2.08020 -0.00278 -0.00038 -0.00920 -0.00976 2.07044 A17 2.10231 0.00231 0.00021 0.00709 0.00739 2.10970 A18 2.10063 0.00047 0.00017 0.00212 0.00237 2.10301 A19 2.11984 0.00509 0.00220 0.01171 0.01413 2.13397 A20 2.08477 -0.00211 -0.00107 -0.00471 -0.00590 2.07887 A21 2.07858 -0.00298 -0.00113 -0.00701 -0.00825 2.07033 A22 2.09551 -0.01916 -0.00179 -0.02951 -0.03160 2.06391 A23 2.02412 0.00509 0.01177 -0.00472 0.00680 2.03092 A24 1.89313 0.00247 -0.00182 -0.00560 -0.00797 1.88516 A25 1.71549 0.02131 -0.00927 0.07755 0.06847 1.78396 A26 1.81547 0.00225 0.00110 0.00292 0.00419 1.81966 A27 1.90127 -0.01218 -0.00097 -0.03971 -0.04099 1.86027 A28 2.06023 0.00080 -0.00354 0.00662 0.00304 2.06326 A29 2.17659 -0.01137 0.00852 -0.03531 -0.02683 2.14976 A30 2.04636 0.01057 -0.00498 0.02864 0.02362 2.06999 A31 1.93600 0.00558 -0.00065 0.01856 0.01792 1.95392 A32 1.92875 -0.01060 -0.00025 -0.02999 -0.03020 1.89855 A33 1.94698 0.00235 0.00062 0.00465 0.00516 1.95214 A34 1.87066 0.00215 -0.00084 0.00878 0.00808 1.87874 A35 1.89171 -0.00159 0.00122 -0.00453 -0.00344 1.88827 A36 1.88725 0.00217 -0.00011 0.00275 0.00256 1.88982 A37 1.94117 0.00332 0.00002 0.01010 0.01012 1.95129 A38 1.93050 -0.00459 -0.00007 -0.01398 -0.01405 1.91645 A39 1.94300 -0.00019 0.00008 -0.00019 -0.00015 1.94284 A40 1.88829 0.00007 0.00000 -0.00071 -0.00068 1.88761 A41 1.87984 0.00022 -0.00001 0.00337 0.00332 1.88317 A42 1.87863 0.00124 -0.00002 0.00157 0.00151 1.88014 D1 2.04800 -0.00007 -0.00002 -0.00367 -0.00371 2.04429 D2 -1.11496 -0.00692 -0.00224 -0.03199 -0.03423 -1.14919 D3 -2.04257 0.00261 0.00058 0.00917 0.00956 -2.03301 D4 1.07766 -0.00425 -0.00163 -0.01914 -0.02096 1.05670 D5 -0.00049 -0.00072 -0.00005 -0.00482 -0.00467 -0.00517 D6 3.11974 -0.00758 -0.00227 -0.03314 -0.03519 3.08454 D7 1.13247 0.00247 0.00196 0.01014 0.01223 1.14470 D8 -3.07849 0.00190 0.00032 0.01366 0.01398 -3.06452 D9 -0.97831 -0.00096 0.00043 -0.00006 0.00041 -0.97790 D10 -1.06833 0.00329 0.00140 0.00743 0.00882 -1.05952 D11 1.00389 0.00272 -0.00024 0.01095 0.01056 1.01445 D12 3.10407 -0.00014 -0.00014 -0.00277 -0.00300 3.10107 D13 -3.10564 0.00224 0.00198 0.00427 0.00634 -3.09929 D14 -1.03341 0.00167 0.00034 0.00779 0.00809 -1.02532 D15 1.06676 -0.00119 0.00045 -0.00593 -0.00547 1.06129 D16 0.95015 -0.00626 -0.00335 -0.01348 -0.01678 0.93337 D17 3.04896 -0.00705 -0.00338 -0.01704 -0.02042 3.02855 D18 -1.14637 -0.00866 -0.00340 -0.02446 -0.02783 -1.17421 D19 -3.07280 0.00622 0.00338 0.01261 0.01597 -3.05683 D20 -0.97399 0.00543 0.00334 0.00905 0.01233 -0.96165 D21 1.11386 0.00382 0.00333 0.00163 0.00491 1.11878 D22 -1.06202 0.00282 0.00004 0.01262 0.01271 -1.04931 D23 1.03679 0.00203 0.00001 0.00906 0.00907 1.04586 D24 3.12464 0.00042 -0.00001 0.00164 0.00165 3.12629 D25 3.12855 -0.00809 -0.00135 -0.02990 -0.03091 3.09764 D26 -0.01468 -0.00596 -0.00152 -0.02295 -0.02416 -0.03884 D27 0.00529 -0.00239 0.00055 -0.00558 -0.00530 -0.00001 D28 -3.13793 -0.00027 0.00038 0.00136 0.00145 -3.13648 D29 -3.10979 0.01384 0.00330 0.04908 0.05215 -3.05764 D30 1.11636 -0.00505 0.00717 -0.03289 -0.02538 1.09099 D31 -1.02873 0.00545 0.00191 0.02741 0.02976 -0.99897 D32 0.01010 0.00682 0.00105 0.02029 0.02090 0.03100 D33 -2.04693 -0.01206 0.00492 -0.06167 -0.05662 -2.10355 D34 2.09116 -0.00157 -0.00034 -0.00138 -0.00148 2.08968 D35 -0.01095 -0.00302 -0.00114 -0.01208 -0.01326 -0.02421 D36 3.13829 0.00002 -0.00034 -0.00157 -0.00190 3.13639 D37 3.13228 -0.00514 -0.00097 -0.01904 -0.02003 3.11225 D38 -0.00167 -0.00211 -0.00017 -0.00853 -0.00867 -0.01034 D39 0.00074 0.00333 0.00008 0.01399 0.01411 0.01485 D40 -3.13132 0.00344 0.00107 0.01290 0.01410 -3.11722 D41 3.13465 0.00028 -0.00072 0.00343 0.00269 3.13734 D42 0.00260 0.00039 0.00027 0.00234 0.00268 0.00527 D43 0.01485 0.00153 0.00154 0.00156 0.00328 0.01813 D44 -3.12513 0.00163 0.00171 0.00654 0.00845 -3.11668 D45 -3.13627 0.00143 0.00055 0.00268 0.00332 -3.13295 D46 0.00693 0.00152 0.00072 0.00766 0.00849 0.01542 D47 -0.02046 -0.00673 -0.00212 -0.01906 -0.02088 -0.04135 D48 2.18849 0.00588 0.00446 0.02101 0.02523 2.21372 D49 -2.14019 0.00052 0.00054 0.00502 0.00588 -2.13431 D50 3.11953 -0.00683 -0.00229 -0.02402 -0.02603 3.09350 D51 -0.95470 0.00579 0.00430 0.01605 0.02008 -0.93462 D52 0.99980 0.00042 0.00038 0.00006 0.00074 1.00054 D53 2.37685 -0.00216 -0.00292 0.01509 0.01254 2.38939 D54 -0.76847 -0.00479 -0.00331 -0.00111 -0.00405 -0.77252 D55 0.11919 0.00298 -0.00122 -0.00313 -0.00531 0.11388 D56 -3.02613 0.00035 -0.00161 -0.01933 -0.02190 -3.04803 D57 -1.76552 -0.00495 0.00189 -0.02744 -0.02497 -1.79048 D58 1.37234 -0.00758 0.00150 -0.04364 -0.04155 1.33079 Item Value Threshold Converged? Maximum Force 0.147569 0.000450 NO RMS Force 0.017991 0.000300 NO Maximum Displacement 0.217954 0.001800 NO RMS Displacement 0.065050 0.001200 NO Predicted change in Energy=-4.579597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041786 -0.032397 -0.040814 2 6 0 -0.110979 -0.064469 1.491172 3 6 0 1.107164 -0.027151 2.173207 4 6 0 1.206554 0.004672 3.570813 5 6 0 0.065903 0.029838 4.384803 6 6 0 -1.168658 0.004947 3.787226 7 6 0 -1.331986 -0.069072 2.337634 8 7 0 -2.281131 -1.292237 2.175200 9 8 0 -2.751049 -1.800441 3.188293 10 8 0 -2.623940 -1.797608 0.989331 11 1 0 -1.925116 0.825189 2.085214 12 1 0 -2.055239 0.047654 4.407639 13 1 0 0.153819 0.077105 5.465795 14 1 0 2.192235 0.027910 4.029078 15 1 0 2.022014 -0.017752 1.588364 16 6 0 -0.450147 -1.242986 -0.854086 17 1 0 -1.528447 -1.363588 -0.791221 18 1 0 -0.194191 -1.087321 -1.908347 19 1 0 0.017874 -2.174747 -0.521153 20 6 0 -0.606920 1.258460 -0.592510 21 1 0 -0.217241 2.154142 -0.095766 22 1 0 -0.403240 1.347029 -1.664155 23 1 0 -1.695474 1.245908 -0.459462 24 1 0 1.123434 0.019344 -0.209868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539918 0.000000 3 C 2.457021 1.396581 0.000000 4 C 3.794984 2.462839 1.401496 0.000000 5 C 4.426120 2.900565 2.445123 1.401534 0.000000 6 C 4.015029 2.528906 2.790242 2.385050 1.371808 7 C 2.746927 1.485725 2.445046 2.823181 2.480883 8 N 3.448747 2.585511 3.616765 3.974123 3.484077 9 O 4.620935 3.586612 4.365864 4.366621 3.566059 10 O 3.359057 3.093637 4.296187 4.958321 4.701494 11 H 3.020621 2.106055 3.151023 3.561967 3.144018 12 H 4.918603 3.506921 3.872864 3.367702 2.121340 13 H 5.508837 3.985948 3.429412 2.168975 1.085590 14 H 4.603486 3.428453 2.150503 1.087251 2.155883 15 H 2.564320 2.135717 1.085854 2.143730 3.413020 16 C 1.539135 2.646541 3.614966 4.886823 5.415935 17 H 2.191075 2.984333 4.185731 5.327260 5.592389 18 H 2.157830 3.551040 4.413227 5.759837 6.396830 19 H 2.195669 2.918789 3.613627 4.786126 5.378745 20 C 1.546447 2.517504 3.498581 4.711043 5.170672 21 H 2.202514 2.729817 3.414722 4.482322 4.966723 22 H 2.176258 3.468981 4.346843 5.638993 6.208460 23 H 2.197134 2.834199 4.050483 5.119135 5.296053 24 H 1.096002 2.103411 2.383584 3.781622 4.714815 6 7 8 9 10 6 C 0.000000 7 C 1.460641 0.000000 8 N 2.349237 1.556725 0.000000 9 O 2.474290 2.394786 1.226969 0.000000 10 O 3.632530 2.544583 1.333868 2.202634 0.000000 11 H 2.035159 1.102371 2.149031 2.965280 2.927180 12 H 1.082941 2.195823 2.613449 2.320865 3.925970 13 H 2.138163 3.466175 4.316491 4.141311 5.591889 14 H 3.369661 3.910310 5.019029 5.337213 5.980645 15 H 3.875035 3.437056 4.526118 5.340401 5.011149 16 C 4.859566 3.513232 3.539987 4.684628 2.903648 17 H 4.792131 3.391770 3.061254 4.185944 2.135145 18 H 5.880662 4.512180 4.590497 5.746460 3.847691 19 H 4.972027 3.798507 3.651652 4.644031 3.066427 20 C 4.590091 3.297545 4.119375 5.314945 3.988753 21 H 4.538927 3.479479 4.614592 5.730965 4.752470 22 H 5.666092 4.345368 5.023230 6.242197 4.675600 23 H 4.455545 3.112080 3.704945 4.868326 3.496290 24 H 4.607673 3.539304 4.358882 5.465412 4.333844 11 12 13 14 15 11 H 0.000000 12 H 2.452580 0.000000 13 H 4.038555 2.449591 0.000000 14 H 4.622428 4.264356 2.494336 0.000000 15 H 4.066601 4.957477 4.305069 2.447068 0.000000 16 C 3.884890 5.650471 6.484467 5.695845 3.684880 17 H 3.636202 5.412694 6.637459 6.246200 4.481012 18 H 4.754190 6.681568 7.473618 6.495520 4.275808 19 H 4.423570 5.790496 6.397879 5.503103 3.622053 20 C 3.015886 5.344639 6.219114 5.541533 3.646398 21 H 3.072398 5.300583 5.948338 5.228841 3.545092 22 H 4.079974 6.425274 7.263553 6.394487 4.280580 23 H 2.589424 5.025327 6.316221 6.061748 4.428334 24 H 3.900057 5.605901 5.758180 4.371621 2.010587 16 17 18 19 20 16 C 0.000000 17 H 1.086843 0.000000 18 H 1.095997 1.761968 0.000000 19 H 1.094562 1.766925 1.775324 0.000000 20 C 2.519967 2.786365 2.721114 3.490325 0.000000 21 H 3.488520 3.818028 3.713901 4.356089 1.095833 22 H 2.714146 3.061951 2.455481 3.726485 1.094419 23 H 2.810900 2.635797 3.130027 3.826257 1.096727 24 H 2.117700 3.046792 2.417783 2.476529 2.162394 21 22 23 24 21 H 0.000000 22 H 1.773661 0.000000 23 H 1.772664 1.769570 0.000000 24 H 2.523448 2.491673 3.084315 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860088 -0.804543 -0.120358 2 6 0 0.324517 -0.737583 -0.026080 3 6 0 -0.316185 -1.850618 -0.574797 4 6 0 -1.706373 -2.027035 -0.553692 5 6 0 -2.553160 -1.091724 0.056588 6 6 0 -1.996615 0.024962 0.626788 7 6 0 -0.558763 0.280469 0.599030 8 7 0 -0.490847 1.715854 0.000322 9 8 0 -1.543538 2.320361 -0.178182 10 8 0 0.655406 2.325590 -0.305502 11 1 0 -0.278173 0.369042 1.661407 12 1 0 -2.641321 0.741200 1.120871 13 1 0 -3.626874 -1.248920 0.087139 14 1 0 -2.131736 -2.919257 -1.006593 15 1 0 0.296652 -2.618959 -1.036493 16 6 0 2.592573 0.262059 -0.953882 17 1 0 2.489754 1.254936 -0.523939 18 1 0 3.661064 0.019175 -0.977215 19 1 0 2.225731 0.296357 -1.984570 20 6 0 2.458579 -0.846973 1.304950 21 1 0 2.022214 -1.652873 1.905750 22 1 0 3.539248 -1.010485 1.248622 23 1 0 2.291091 0.097891 1.835977 24 1 0 2.065366 -1.760780 -0.615020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1491984 0.9083048 0.5910816 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 709.9186683654 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.007026 0.006593 -0.006315 Ang= 1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.940083876 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009066689 0.002331295 0.004118785 2 6 0.035000467 -0.014610402 -0.016614546 3 6 -0.002751630 0.002917115 -0.003057085 4 6 0.004892423 -0.000373541 -0.006468797 5 6 -0.017350165 0.003602779 0.005155556 6 6 0.020556042 0.006385032 0.033373435 7 6 -0.014942171 -0.001505245 -0.006295133 8 7 -0.061079726 -0.075055072 -0.082748517 9 8 0.017367331 0.019641423 -0.006083727 10 8 0.038205556 0.057243750 0.083410516 11 1 -0.005080387 -0.001348732 -0.007449323 12 1 -0.001864708 -0.001112098 -0.002688190 13 1 0.000134281 0.000510594 -0.000690571 14 1 0.000450415 -0.001531285 -0.000195634 15 1 -0.000378783 0.000240794 0.001653687 16 6 -0.004501012 -0.006929924 -0.000235680 17 1 0.000384997 0.000036643 -0.001197153 18 1 0.003178847 0.001718670 0.002155695 19 1 0.000147699 0.000195798 -0.000084202 20 6 -0.003083053 0.006583324 0.004188344 21 1 0.000527602 0.000437077 -0.001240787 22 1 0.000896932 -0.001162886 0.000838480 23 1 0.000079781 -0.001357619 -0.001229741 24 1 -0.001724049 0.003142510 0.001384589 ------------------------------------------------------------------- Cartesian Forces: Max 0.083410516 RMS 0.021410448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105663363 RMS 0.011291060 Search for a local minimum. Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.05D-02 DEPred=-4.58D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0164D+00 Trust test= 1.10D+00 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00231 0.00232 0.00233 0.00457 Eigenvalues --- 0.01507 0.02098 0.02109 0.02136 0.02142 Eigenvalues --- 0.02148 0.02148 0.02156 0.03369 0.04864 Eigenvalues --- 0.05268 0.05312 0.05355 0.05542 0.05654 Eigenvalues --- 0.05752 0.06356 0.08086 0.15238 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16094 0.16755 0.17361 Eigenvalues --- 0.19287 0.20488 0.21646 0.22112 0.23294 Eigenvalues --- 0.25110 0.28399 0.28490 0.29062 0.29801 Eigenvalues --- 0.31259 0.33826 0.34055 0.34056 0.34069 Eigenvalues --- 0.34192 0.34193 0.34270 0.34947 0.35031 Eigenvalues --- 0.35145 0.35183 0.35251 0.40427 0.42069 Eigenvalues --- 0.45142 0.45854 0.46233 0.51849 0.82826 Eigenvalues --- 3.35149 RFO step: Lambda=-2.78831087D-02 EMin= 2.30599380D-03 Quartic linear search produced a step of 0.98203. Iteration 1 RMS(Cart)= 0.06751391 RMS(Int)= 0.02268058 Iteration 2 RMS(Cart)= 0.01764824 RMS(Int)= 0.00461639 Iteration 3 RMS(Cart)= 0.00442083 RMS(Int)= 0.00032989 Iteration 4 RMS(Cart)= 0.00000356 RMS(Int)= 0.00032988 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91002 -0.00986 -0.01175 -0.01656 -0.02831 2.88171 R2 2.90854 0.00383 0.01154 -0.00240 0.00914 2.91769 R3 2.92236 0.00351 0.00981 0.00662 0.01643 2.93879 R4 2.07114 -0.00177 -0.00476 -0.00223 -0.00700 2.06415 R5 2.63915 -0.00410 -0.01327 0.00415 -0.00901 2.63015 R6 2.80761 0.01703 0.07507 0.00170 0.07714 2.88475 R7 2.64844 0.00265 0.01304 -0.01116 0.00164 2.65009 R8 2.05197 -0.00121 -0.00394 -0.00045 -0.00439 2.04757 R9 2.64852 0.01192 0.02144 0.01107 0.03215 2.68066 R10 2.05461 0.00029 0.00036 0.00086 0.00122 2.05583 R11 2.59234 -0.01061 -0.03074 -0.00627 -0.03714 2.55520 R12 2.05147 -0.00065 -0.00196 -0.00056 -0.00252 2.04895 R13 2.76021 0.02685 0.09913 -0.01747 0.08187 2.84208 R14 2.04646 -0.00006 -0.00714 0.00972 0.00257 2.04904 R15 2.94178 0.00249 0.03926 -0.03065 0.00861 2.95039 R16 2.08318 0.00334 0.01882 -0.00861 0.01021 2.09339 R17 2.31863 -0.01981 -0.04675 0.00640 -0.04035 2.27829 R18 2.52064 -0.10566 -0.23279 -0.21285 -0.44565 2.07500 R19 2.05384 -0.00045 -0.01553 0.01924 0.00372 2.05755 R20 2.07113 -0.00109 -0.00263 -0.00101 -0.00364 2.06749 R21 2.06842 -0.00013 -0.00069 -0.00011 -0.00079 2.06763 R22 2.07082 -0.00002 0.00086 -0.00140 -0.00054 2.07028 R23 2.06815 -0.00075 -0.00362 0.00123 -0.00239 2.06576 R24 2.07251 -0.00021 0.00034 -0.00157 -0.00123 2.07128 A1 2.06870 0.00104 0.03498 0.00601 0.04122 2.10992 A2 1.90782 -0.00219 -0.01867 0.00095 -0.01840 1.88942 A3 1.82589 -0.00077 -0.01784 0.00262 -0.01525 1.81064 A4 1.91130 0.00221 0.00078 0.00471 0.00543 1.91674 A5 1.84529 -0.00007 -0.00489 -0.00959 -0.01416 1.83113 A6 1.89606 -0.00041 0.00400 -0.00653 -0.00291 1.89314 A7 1.98096 0.01294 -0.01248 0.04198 0.02819 2.00915 A8 2.27626 -0.01424 0.01405 -0.04111 -0.02812 2.24814 A9 2.02492 0.00115 -0.00242 -0.00259 -0.00507 2.01985 A10 2.15252 -0.00009 0.00782 -0.00037 0.00758 2.16011 A11 2.06243 0.00128 -0.00395 0.01264 0.00862 2.07105 A12 2.06822 -0.00119 -0.00389 -0.01224 -0.01620 2.05202 A13 2.11983 0.00507 0.02075 -0.00312 0.01722 2.13705 A14 2.07727 -0.00295 -0.01124 -0.00092 -0.01199 2.06528 A15 2.08593 -0.00213 -0.00963 0.00433 -0.00513 2.08079 A16 2.07044 -0.00101 -0.00959 0.00323 -0.00667 2.06377 A17 2.10970 0.00031 0.00726 -0.00826 -0.00087 2.10883 A18 2.10301 0.00071 0.00233 0.00511 0.00758 2.11058 A19 2.13397 0.00047 0.01387 -0.00202 0.01208 2.14604 A20 2.07887 0.00315 -0.00579 0.03308 0.02709 2.10596 A21 2.07033 -0.00362 -0.00810 -0.03091 -0.03921 2.03112 A22 2.06391 -0.00564 -0.03104 0.00618 -0.02490 2.03900 A23 2.03092 -0.00354 0.00668 0.02829 0.03486 2.06579 A24 1.88516 0.00161 -0.00782 0.02450 0.01645 1.90161 A25 1.78396 0.01246 0.06724 -0.07918 -0.01211 1.77185 A26 1.81966 0.00171 0.00412 0.02157 0.02594 1.84560 A27 1.86027 -0.00645 -0.04025 -0.00396 -0.04428 1.81600 A28 2.06326 -0.00888 0.00298 -0.08453 -0.08161 1.98165 A29 2.14976 -0.02443 -0.02634 -0.07590 -0.10232 2.04744 A30 2.06999 0.03328 0.02320 0.16097 0.18410 2.25409 A31 1.95392 0.00226 0.01759 -0.01442 0.00302 1.95694 A32 1.89855 -0.00532 -0.02966 -0.00224 -0.03198 1.86658 A33 1.95214 0.00027 0.00507 0.00037 0.00523 1.95737 A34 1.87874 0.00184 0.00794 -0.00960 -0.00167 1.87707 A35 1.88827 -0.00016 -0.00338 0.02327 0.01963 1.90791 A36 1.88982 0.00119 0.00252 0.00267 0.00505 1.89487 A37 1.95129 0.00174 0.00994 -0.00036 0.00958 1.96087 A38 1.91645 -0.00263 -0.01380 -0.00255 -0.01638 1.90007 A39 1.94284 -0.00063 -0.00015 -0.00430 -0.00455 1.93829 A40 1.88761 0.00001 -0.00066 -0.00078 -0.00138 1.88623 A41 1.88317 0.00075 0.00326 0.00621 0.00942 1.89258 A42 1.88014 0.00081 0.00149 0.00207 0.00342 1.88357 D1 2.04429 -0.00058 -0.00364 -0.00750 -0.01108 2.03320 D2 -1.14919 -0.00395 -0.03362 -0.04972 -0.08340 -1.23259 D3 -2.03301 0.00137 0.00939 0.00506 0.01420 -2.01882 D4 1.05670 -0.00200 -0.02059 -0.03715 -0.05812 0.99858 D5 -0.00517 -0.00052 -0.00459 -0.00069 -0.00490 -0.01007 D6 3.08454 -0.00388 -0.03456 -0.04291 -0.07722 3.00732 D7 1.14470 0.00122 0.01201 0.04219 0.05451 1.19921 D8 -3.06452 0.00143 0.01373 0.02006 0.03400 -3.03052 D9 -0.97790 -0.00039 0.00040 0.02214 0.02276 -0.95514 D10 -1.05952 0.00138 0.00866 0.03140 0.03985 -1.01967 D11 1.01445 0.00159 0.01037 0.00927 0.01934 1.03379 D12 3.10107 -0.00024 -0.00295 0.01135 0.00811 3.10917 D13 -3.09929 0.00080 0.00623 0.04190 0.04822 -3.05108 D14 -1.02532 0.00101 0.00795 0.01977 0.02771 -0.99762 D15 1.06129 -0.00082 -0.00538 0.02185 0.01647 1.07776 D16 0.93337 -0.00060 -0.01648 -0.00512 -0.02142 0.91195 D17 3.02855 -0.00122 -0.02005 -0.00804 -0.02800 3.00055 D18 -1.17421 -0.00232 -0.02733 -0.00983 -0.03700 -1.21121 D19 -3.05683 0.00079 0.01568 0.00721 0.02278 -3.03405 D20 -0.96165 0.00017 0.01211 0.00429 0.01620 -0.94546 D21 1.11878 -0.00093 0.00482 0.00250 0.00720 1.12597 D22 -1.04931 0.00167 0.01248 -0.00525 0.00726 -1.04205 D23 1.04586 0.00105 0.00891 -0.00817 0.00068 1.04654 D24 3.12629 -0.00005 0.00162 -0.00996 -0.00832 3.11797 D25 3.09764 -0.00381 -0.03035 -0.01447 -0.04573 3.05191 D26 -0.03884 -0.00304 -0.02373 -0.02322 -0.04777 -0.08661 D27 -0.00001 -0.00041 -0.00520 0.02277 0.01768 0.01768 D28 -3.13648 0.00036 0.00142 0.01401 0.01564 -3.12084 D29 -3.05764 0.00416 0.05121 0.00095 0.05096 -3.00668 D30 1.09099 -0.00551 -0.02492 0.08438 0.05930 1.15029 D31 -0.99897 0.00396 0.02923 0.05237 0.08115 -0.91782 D32 0.03100 0.00100 0.02053 -0.04110 -0.02093 0.01008 D33 -2.10355 -0.00868 -0.05560 0.04234 -0.01259 -2.11614 D34 2.08968 0.00080 -0.00145 0.01033 0.00926 2.09894 D35 -0.02421 -0.00107 -0.01302 0.00259 -0.01071 -0.03493 D36 3.13639 -0.00046 -0.00187 -0.01545 -0.01744 3.11895 D37 3.11225 -0.00184 -0.01967 0.01144 -0.00862 3.10362 D38 -0.01034 -0.00123 -0.00851 -0.00660 -0.01535 -0.02569 D39 0.01485 0.00153 0.01386 -0.00842 0.00535 0.02019 D40 -3.11722 0.00080 0.01385 -0.01744 -0.00358 -3.12080 D41 3.13734 0.00091 0.00264 0.00965 0.01206 -3.13379 D42 0.00527 0.00018 0.00263 0.00063 0.00313 0.00840 D43 0.01813 -0.00065 0.00322 -0.01257 -0.00912 0.00901 D44 -3.11668 -0.00078 0.00830 -0.03647 -0.02840 3.13810 D45 -3.13295 0.00008 0.00326 -0.00366 -0.00023 -3.13318 D46 0.01542 -0.00005 0.00833 -0.02756 -0.01951 -0.00409 D47 -0.04135 -0.00053 -0.02051 0.03782 0.01751 -0.02384 D48 2.21372 0.00151 0.02477 0.01136 0.03599 2.24971 D49 -2.13431 -0.00050 0.00578 -0.01392 -0.00806 -2.14237 D50 3.09350 -0.00038 -0.02556 0.06185 0.03626 3.12976 D51 -0.93462 0.00166 0.01972 0.03538 0.05474 -0.87988 D52 1.00054 -0.00035 0.00073 0.01011 0.01069 1.01123 D53 2.38939 0.00121 0.01232 -0.05015 -0.03709 2.35230 D54 -0.77252 0.00005 -0.00397 -0.01667 -0.01990 -0.79242 D55 0.11388 0.00075 -0.00522 -0.01218 -0.01831 0.09557 D56 -3.04803 -0.00040 -0.02150 0.02130 -0.00112 -3.04915 D57 -1.79048 -0.00383 -0.02452 -0.00358 -0.02792 -1.81841 D58 1.33079 -0.00499 -0.04081 0.02990 -0.01073 1.32006 Item Value Threshold Converged? Maximum Force 0.105663 0.000450 NO RMS Force 0.011291 0.000300 NO Maximum Displacement 0.403366 0.001800 NO RMS Displacement 0.077519 0.001200 NO Predicted change in Energy=-4.206183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042243 -0.065354 -0.055409 2 6 0 -0.089249 -0.125435 1.462659 3 6 0 1.112438 -0.067451 2.162469 4 6 0 1.197790 -0.004063 3.560799 5 6 0 0.049280 0.048287 4.391735 6 6 0 -1.167929 0.012029 3.804026 7 6 0 -1.354987 -0.092301 2.315390 8 7 0 -2.352075 -1.289051 2.209555 9 8 0 -2.744291 -1.684998 3.278623 10 8 0 -2.601376 -1.649547 1.202784 11 1 0 -1.960805 0.788853 2.026058 12 1 0 -2.071882 0.046457 4.401854 13 1 0 0.145893 0.116148 5.469544 14 1 0 2.185021 0.016664 4.017380 15 1 0 2.040288 -0.068095 1.602890 16 6 0 -0.396663 -1.254669 -0.936739 17 1 0 -1.476725 -1.392310 -0.931509 18 1 0 -0.099222 -1.018168 -1.962696 19 1 0 0.088710 -2.189261 -0.639925 20 6 0 -0.641738 1.239893 -0.552364 21 1 0 -0.277017 2.128173 -0.024953 22 1 0 -0.429616 1.366778 -1.617205 23 1 0 -1.729541 1.185917 -0.429268 24 1 0 1.118477 0.023935 -0.219307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524936 0.000000 3 C 2.462581 1.391814 0.000000 4 C 3.796841 2.464424 1.402365 0.000000 5 C 4.448602 2.937492 2.472514 1.418545 0.000000 6 C 4.045459 2.581558 2.810889 2.378244 1.352152 7 C 2.752029 1.526546 2.472284 2.841742 2.510566 8 N 3.515715 2.651837 3.673878 4.009812 3.509543 9 O 4.637217 3.574802 4.328582 4.294784 3.470927 10 O 3.328879 2.949786 4.149270 4.764610 4.480851 11 H 3.012370 2.157791 3.193225 3.600120 3.191443 12 H 4.934492 3.549542 3.894575 3.376489 2.121187 13 H 5.528905 4.021042 3.450313 2.182715 1.084256 14 H 4.602808 3.423316 2.144342 1.087898 2.168531 15 H 2.596564 2.134919 1.083529 2.132443 3.428603 16 C 1.543973 2.669604 3.645815 4.932965 5.503563 17 H 2.199007 3.043371 4.246378 5.409352 5.721971 18 H 2.136729 3.539792 4.403290 5.763648 6.445011 19 H 2.203361 2.951594 3.661080 4.863253 5.506885 20 C 1.555141 2.495933 3.486632 4.674334 5.132402 21 H 2.216847 2.706842 3.396493 4.424828 4.892804 22 H 2.170912 3.439203 4.326764 5.598159 6.170505 23 H 2.201060 2.826586 4.045352 5.089788 5.263124 24 H 1.092299 2.076036 2.383536 3.781041 4.733444 6 7 8 9 10 6 C 0.000000 7 C 1.503965 0.000000 8 N 2.374310 1.561280 0.000000 9 O 2.375050 2.322642 1.205617 0.000000 10 O 3.403243 2.283942 1.098042 2.081055 0.000000 11 H 2.096015 1.107773 2.122369 2.881442 2.652151 12 H 1.084304 2.210548 2.582298 2.170649 3.659350 13 H 2.123893 3.499254 4.340732 4.049374 5.373119 14 H 3.359734 3.929414 5.055528 5.266833 5.797224 15 H 3.891539 3.469313 4.599090 5.321152 4.919971 16 C 4.967316 3.584108 3.704590 4.844153 3.097458 17 H 4.949022 3.499600 3.262389 4.406541 2.426153 18 H 5.954705 4.553701 4.749358 5.908678 4.084075 19 H 5.116006 3.900691 3.858413 4.861604 3.305061 20 C 4.556606 3.241524 4.116917 5.258533 3.907632 21 H 4.464624 3.401430 4.579990 5.616166 4.602298 22 H 5.636506 4.295408 5.039183 6.216123 4.665521 23 H 4.428792 3.050783 3.671022 4.797950 3.385785 24 H 4.627635 3.543477 4.434866 5.484245 4.319744 11 12 13 14 15 11 H 0.000000 12 H 2.491565 0.000000 13 H 4.092469 2.462386 0.000000 14 H 4.663637 4.274334 2.505338 0.000000 15 H 4.113657 4.975667 4.309721 2.420309 0.000000 16 C 3.924371 5.744551 6.573733 5.729283 3.714351 17 H 3.706617 5.555990 6.773612 6.315465 4.532782 18 H 4.758252 6.747763 7.522296 6.484593 4.265389 19 H 4.491897 5.923354 6.530221 5.563373 3.652153 20 C 2.931148 5.292813 6.176289 5.510846 3.680926 21 H 2.972467 5.210729 5.866566 5.182718 3.583764 22 H 3.993983 6.377253 7.219231 6.356705 4.304451 23 H 2.497952 4.975470 6.281531 6.038512 4.462490 24 H 3.886996 5.615517 5.772127 4.368877 2.044164 16 17 18 19 20 16 C 0.000000 17 H 1.088810 0.000000 18 H 1.094070 1.760921 0.000000 19 H 1.094142 1.780657 1.776654 0.000000 20 C 2.535872 2.787373 2.717020 3.507181 0.000000 21 H 3.505608 3.828178 3.699448 4.376320 1.095548 22 H 2.708524 3.029716 2.432383 3.724131 1.093153 23 H 2.826756 2.638829 3.141230 3.839562 1.096075 24 H 2.108362 3.041063 2.368158 2.477010 2.165142 21 22 23 24 21 H 0.000000 22 H 1.771518 0.000000 23 H 1.777960 1.770229 0.000000 24 H 2.532389 2.480714 3.083098 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.938836 -0.672914 -0.101523 2 6 0 0.414566 -0.700329 -0.065769 3 6 0 -0.166719 -1.869581 -0.547540 4 6 0 -1.543745 -2.131180 -0.502885 5 6 0 -2.470770 -1.231084 0.082541 6 6 0 -2.000785 -0.070491 0.592887 7 6 0 -0.546153 0.309798 0.556328 8 7 0 -0.614118 1.743843 -0.057261 9 8 0 -1.739162 2.149183 -0.210524 10 8 0 0.338588 2.240377 -0.284203 11 1 0 -0.253889 0.482089 1.610870 12 1 0 -2.675072 0.647321 1.046538 13 1 0 -3.528037 -1.468581 0.119847 14 1 0 -1.905570 -3.066320 -0.924924 15 1 0 0.474067 -2.628082 -0.981251 16 6 0 2.692881 0.350720 -0.977562 17 1 0 2.579425 1.368738 -0.608408 18 1 0 3.755516 0.096281 -0.922268 19 1 0 2.378506 0.308332 -2.024710 20 6 0 2.459217 -0.599022 1.362104 21 1 0 2.029395 -1.381516 1.997070 22 1 0 3.545177 -0.724144 1.357896 23 1 0 2.233681 0.374897 1.811542 24 1 0 2.206263 -1.647899 -0.515051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1841439 0.8968802 0.5956745 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.6234023726 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999259 0.013825 0.004652 -0.035618 Ang= 4.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.937821631 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006625402 0.006018453 0.002755848 2 6 0.005905088 -0.009981558 0.001235673 3 6 -0.002729676 -0.000141328 0.000270860 4 6 -0.004134574 -0.000432640 0.002686217 5 6 0.010370448 0.001958453 0.001471266 6 6 -0.001563218 0.010696984 -0.002739783 7 6 0.015834702 0.020646497 0.019784509 8 7 0.059768357 0.075187390 0.170634224 9 8 -0.018037968 -0.019030554 0.032304313 10 8 -0.058886643 -0.081661948 -0.227214149 11 1 0.001251656 -0.004270998 -0.004262443 12 1 0.002133256 0.002086398 -0.001326912 13 1 0.001093713 0.000071851 0.000124645 14 1 -0.000175102 -0.000588645 0.000103737 15 1 0.000656631 0.000011537 -0.000800379 16 6 -0.004968841 -0.002046410 0.004526961 17 1 -0.001513373 -0.001662573 0.000129764 18 1 0.001424726 -0.000735986 0.000459813 19 1 -0.000449486 0.000173702 0.000183209 20 6 -0.000933540 0.001112700 0.002029799 21 1 0.000413978 -0.000335664 -0.000450121 22 1 0.000205918 0.000106600 -0.000300285 23 1 0.000007999 -0.000639138 -0.000962927 24 1 0.000951351 0.003456876 -0.000643839 ------------------------------------------------------------------- Cartesian Forces: Max 0.227214149 RMS 0.037919421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.248504455 RMS 0.023528258 Search for a local minimum. Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.26D-03 DEPred=-4.21D-02 R=-5.38D-02 Trust test=-5.38D-02 RLast= 5.85D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44847. Iteration 1 RMS(Cart)= 0.03490960 RMS(Int)= 0.00057564 Iteration 2 RMS(Cart)= 0.00071745 RMS(Int)= 0.00006484 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00006483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88171 -0.00847 0.01270 0.00000 0.01270 2.89441 R2 2.91769 0.00184 -0.00410 0.00000 -0.00410 2.91359 R3 2.93879 0.00024 -0.00737 0.00000 -0.00737 2.93142 R4 2.06415 0.00131 0.00314 0.00000 0.00314 2.06728 R5 2.63015 -0.00326 0.00404 0.00000 0.00402 2.63417 R6 2.88475 -0.01208 -0.03460 0.00000 -0.03463 2.85013 R7 2.65009 -0.00018 -0.00074 0.00000 -0.00073 2.64936 R8 2.04757 0.00098 0.00197 0.00000 0.00197 2.04954 R9 2.68066 -0.00395 -0.01442 0.00000 -0.01439 2.66627 R10 2.05583 -0.00013 -0.00055 0.00000 -0.00055 2.05528 R11 2.55520 0.00967 0.01666 0.00000 0.01668 2.57188 R12 2.04895 0.00023 0.00113 0.00000 0.00113 2.05008 R13 2.84208 0.00241 -0.03672 0.00000 -0.03672 2.80536 R14 2.04904 -0.00245 -0.00115 0.00000 -0.00115 2.04788 R15 2.95039 0.03215 -0.00386 0.00000 -0.00386 2.94653 R16 2.09339 -0.00297 -0.00458 0.00000 -0.00458 2.08881 R17 2.27829 0.04077 0.01809 0.00000 0.01809 2.29638 R18 2.07500 0.24850 0.19986 0.00000 0.19986 2.27486 R19 2.05755 0.00171 -0.00167 0.00000 -0.00167 2.05589 R20 2.06749 -0.00021 0.00163 0.00000 0.00163 2.06913 R21 2.06763 -0.00029 0.00036 0.00000 0.00036 2.06799 R22 2.07028 -0.00036 0.00024 0.00000 0.00024 2.07053 R23 2.06576 0.00035 0.00107 0.00000 0.00107 2.06683 R24 2.07128 -0.00008 0.00055 0.00000 0.00055 2.07183 A1 2.10992 -0.01006 -0.01849 0.00000 -0.01852 2.09140 A2 1.88942 0.00411 0.00825 0.00000 0.00837 1.89779 A3 1.81064 0.00218 0.00684 0.00000 0.00684 1.81748 A4 1.91674 0.00356 -0.00244 0.00000 -0.00241 1.91432 A5 1.83113 0.00329 0.00635 0.00000 0.00630 1.83743 A6 1.89314 -0.00305 0.00131 0.00000 0.00135 1.89449 A7 2.00915 0.01565 -0.01264 0.00000 -0.01240 1.99675 A8 2.24814 -0.02472 0.01261 0.00000 0.01279 2.26093 A9 2.01985 0.00891 0.00227 0.00000 0.00237 2.02222 A10 2.16011 -0.00277 -0.00340 0.00000 -0.00344 2.15667 A11 2.07105 0.00103 -0.00387 0.00000 -0.00385 2.06720 A12 2.05202 0.00173 0.00726 0.00000 0.00728 2.05930 A13 2.13705 -0.00068 -0.00772 0.00000 -0.00770 2.12935 A14 2.06528 0.00047 0.00538 0.00000 0.00537 2.07065 A15 2.08079 0.00020 0.00230 0.00000 0.00229 2.08309 A16 2.06377 -0.00032 0.00299 0.00000 0.00303 2.06680 A17 2.10883 -0.00095 0.00039 0.00000 0.00037 2.10921 A18 2.11058 0.00127 -0.00340 0.00000 -0.00341 2.10717 A19 2.14604 -0.00080 -0.00542 0.00000 -0.00540 2.14064 A20 2.10596 0.00016 -0.01215 0.00000 -0.01214 2.09382 A21 2.03112 0.00063 0.01758 0.00000 0.01759 2.04872 A22 2.03900 -0.00435 0.01117 0.00000 0.01107 2.05008 A23 2.06579 -0.02393 -0.01564 0.00000 -0.01566 2.05013 A24 1.90161 0.00339 -0.00738 0.00000 -0.00743 1.89418 A25 1.77185 0.03048 0.00543 0.00000 0.00547 1.77732 A26 1.84560 -0.00179 -0.01164 0.00000 -0.01163 1.83398 A27 1.81600 -0.00154 0.01986 0.00000 0.01984 1.83584 A28 1.98165 0.01141 0.03660 0.00000 0.03661 2.01826 A29 2.04744 -0.00385 0.04589 0.00000 0.04589 2.09334 A30 2.25409 -0.00756 -0.08256 0.00000 -0.08256 2.17153 A31 1.95694 0.00178 -0.00136 0.00000 -0.00132 1.95562 A32 1.86658 -0.00010 0.01434 0.00000 0.01437 1.88094 A33 1.95737 -0.00069 -0.00235 0.00000 -0.00232 1.95505 A34 1.87707 0.00027 0.00075 0.00000 0.00079 1.87786 A35 1.90791 -0.00096 -0.00881 0.00000 -0.00877 1.89914 A36 1.89487 -0.00030 -0.00227 0.00000 -0.00225 1.89262 A37 1.96087 -0.00009 -0.00430 0.00000 -0.00430 1.95658 A38 1.90007 -0.00017 0.00735 0.00000 0.00735 1.90742 A39 1.93829 -0.00016 0.00204 0.00000 0.00206 1.94035 A40 1.88623 -0.00009 0.00062 0.00000 0.00061 1.88684 A41 1.89258 0.00067 -0.00422 0.00000 -0.00422 1.88836 A42 1.88357 -0.00016 -0.00154 0.00000 -0.00151 1.88205 D1 2.03320 -0.00005 0.00497 0.00000 0.00495 2.03815 D2 -1.23259 -0.00065 0.03740 0.00000 0.03742 -1.19516 D3 -2.01882 0.00044 -0.00637 0.00000 -0.00636 -2.02517 D4 0.99858 -0.00016 0.02606 0.00000 0.02612 1.02470 D5 -0.01007 -0.00023 0.00220 0.00000 0.00214 -0.00793 D6 3.00732 -0.00083 0.03463 0.00000 0.03462 3.04194 D7 1.19921 0.00005 -0.02445 0.00000 -0.02449 1.17472 D8 -3.03052 0.00130 -0.01525 0.00000 -0.01530 -3.04582 D9 -0.95514 0.00048 -0.01021 0.00000 -0.01025 -0.96539 D10 -1.01967 -0.00055 -0.01787 0.00000 -0.01783 -1.03749 D11 1.03379 0.00070 -0.00867 0.00000 -0.00864 1.02516 D12 3.10917 -0.00012 -0.00364 0.00000 -0.00359 3.10558 D13 -3.05108 -0.00046 -0.02162 0.00000 -0.02162 -3.07269 D14 -0.99762 0.00080 -0.01243 0.00000 -0.01243 -1.01005 D15 1.07776 -0.00002 -0.00739 0.00000 -0.00738 1.07038 D16 0.91195 0.00359 0.00961 0.00000 0.00957 0.92153 D17 3.00055 0.00330 0.01256 0.00000 0.01254 3.01308 D18 -1.21121 0.00290 0.01659 0.00000 0.01656 -1.19465 D19 -3.03405 -0.00360 -0.01021 0.00000 -0.01019 -3.04425 D20 -0.94546 -0.00389 -0.00726 0.00000 -0.00723 -0.95269 D21 1.12597 -0.00428 -0.00323 0.00000 -0.00321 1.12277 D22 -1.04205 0.00051 -0.00326 0.00000 -0.00326 -1.04531 D23 1.04654 0.00023 -0.00031 0.00000 -0.00029 1.04625 D24 3.11797 -0.00017 0.00373 0.00000 0.00373 3.12170 D25 3.05191 -0.00606 0.02051 0.00000 0.02077 3.07268 D26 -0.08661 -0.00342 0.02142 0.00000 0.02167 -0.06494 D27 0.01768 -0.00294 -0.00793 0.00000 -0.00801 0.00966 D28 -3.12084 -0.00030 -0.00701 0.00000 -0.00712 -3.12796 D29 -3.00668 0.00325 -0.02285 0.00000 -0.02265 -3.02933 D30 1.15029 -0.01513 -0.02660 0.00000 -0.02650 1.12379 D31 -0.91782 0.00057 -0.03639 0.00000 -0.03619 -0.95401 D32 0.01008 0.00303 0.00939 0.00000 0.00936 0.01944 D33 -2.11614 -0.01535 0.00564 0.00000 0.00551 -2.11063 D34 2.09894 0.00035 -0.00415 0.00000 -0.00418 2.09476 D35 -0.03493 0.00023 0.00480 0.00000 0.00486 -0.03007 D36 3.11895 0.00118 0.00782 0.00000 0.00785 3.12680 D37 3.10362 -0.00239 0.00387 0.00000 0.00395 3.10757 D38 -0.02569 -0.00143 0.00688 0.00000 0.00694 -0.01874 D39 0.02019 0.00252 -0.00240 0.00000 -0.00237 0.01783 D40 -3.12080 0.00019 0.00161 0.00000 0.00163 -3.11917 D41 -3.13379 0.00157 -0.00541 0.00000 -0.00536 -3.13915 D42 0.00840 -0.00077 -0.00140 0.00000 -0.00136 0.00704 D43 0.00901 -0.00220 0.00409 0.00000 0.00407 0.01308 D44 3.13810 -0.00316 0.01274 0.00000 0.01283 -3.13225 D45 -3.13318 0.00013 0.00010 0.00000 0.00008 -3.13310 D46 -0.00409 -0.00083 0.00875 0.00000 0.00884 0.00475 D47 -0.02384 -0.00052 -0.00785 0.00000 -0.00782 -0.03166 D48 2.24971 -0.00964 -0.01614 0.00000 -0.01618 2.23353 D49 -2.14237 -0.00074 0.00362 0.00000 0.00366 -2.13871 D50 3.12976 0.00041 -0.01626 0.00000 -0.01618 3.11359 D51 -0.87988 -0.00871 -0.02455 0.00000 -0.02454 -0.90441 D52 1.01123 0.00018 -0.00479 0.00000 -0.00470 1.00653 D53 2.35230 0.00521 0.01663 0.00000 0.01658 2.36889 D54 -0.79242 0.00398 0.00892 0.00000 0.00887 -0.78354 D55 0.09557 0.00155 0.00821 0.00000 0.00817 0.10373 D56 -3.04915 0.00032 0.00050 0.00000 0.00046 -3.04870 D57 -1.81841 -0.00637 0.01252 0.00000 0.01262 -1.80579 D58 1.32006 -0.00761 0.00481 0.00000 0.00491 1.32497 Item Value Threshold Converged? Maximum Force 0.248504 0.000450 NO RMS Force 0.023528 0.000300 NO Maximum Displacement 0.184713 0.001800 NO RMS Displacement 0.034845 0.001200 NO Predicted change in Energy=-3.170509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041954 -0.050355 -0.048959 2 6 0 -0.098940 -0.097866 1.475462 3 6 0 1.110146 -0.049117 2.167419 4 6 0 1.201735 0.000092 3.565539 5 6 0 0.056687 0.039939 4.388950 6 6 0 -1.168324 0.008497 3.796814 7 6 0 -1.344649 -0.082098 2.325577 8 7 0 -2.320162 -1.291383 2.194333 9 8 0 -2.748200 -1.737576 3.240463 10 8 0 -2.610462 -1.713646 1.105038 11 1 0 -1.944898 0.805062 2.052729 12 1 0 -2.064579 0.046631 4.404812 13 1 0 0.149401 0.098625 5.468240 14 1 0 2.188276 0.022110 4.022860 15 1 0 2.032266 -0.045312 1.596476 16 6 0 -0.420790 -1.250074 -0.899664 17 1 0 -1.500413 -1.380585 -0.868534 18 1 0 -0.141438 -1.050088 -1.939303 19 1 0 0.056695 -2.183578 -0.586393 20 6 0 -0.626031 1.248797 -0.570833 21 1 0 -0.250032 2.140679 -0.057340 22 1 0 -0.417626 1.358259 -1.638920 23 1 0 -1.714344 1.213423 -0.442983 24 1 0 1.120755 0.021994 -0.215395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531655 0.000000 3 C 2.460360 1.393940 0.000000 4 C 3.796344 2.463691 1.401980 0.000000 5 C 4.438852 2.920894 2.460265 1.410931 0.000000 6 C 4.032147 2.558041 2.801726 2.381331 1.360979 7 C 2.749926 1.508222 2.460105 2.833431 2.497227 8 N 3.485986 2.622039 3.648419 3.993980 3.498310 9 O 4.631627 3.580846 4.346165 4.327488 3.513683 10 O 3.336698 3.009269 4.212153 4.850135 4.579609 11 H 3.016026 2.134497 3.174282 3.582997 3.170123 12 H 4.927775 3.530681 3.885097 3.372737 2.121337 13 H 5.520256 4.005317 3.440970 2.176554 1.084854 14 H 4.603440 3.425637 2.147114 1.087608 2.162871 15 H 2.582406 2.135285 1.084572 2.137534 3.421708 16 C 1.541803 2.659397 3.632225 4.912590 5.464572 17 H 2.195475 3.017253 4.219578 5.372976 5.664237 18 H 2.146276 3.545300 4.408353 5.762836 6.424499 19 H 2.199930 2.936947 3.639940 4.828878 5.449592 20 C 1.551242 2.505723 3.492408 4.691435 5.150426 21 H 2.210420 2.717241 3.405121 4.451403 4.927137 22 H 2.173335 3.452714 4.336244 5.617236 6.188550 23 H 2.199311 2.830096 4.047956 5.103326 5.278370 24 H 1.093959 2.088305 2.383899 3.781864 4.725733 6 7 8 9 10 6 C 0.000000 7 C 1.484533 0.000000 8 N 2.363127 1.559237 0.000000 9 O 2.419567 2.355330 1.215193 0.000000 10 O 3.505881 2.398738 1.203803 2.139997 0.000000 11 H 2.068675 1.105350 2.134469 2.919078 2.772180 12 H 1.083693 2.204108 2.596502 2.237507 3.779560 13 H 2.130302 3.484420 4.330051 4.090320 5.471627 14 H 3.364230 3.920866 5.039324 5.298814 5.878301 15 H 3.884348 3.454923 4.566591 5.330976 4.957799 16 C 4.919320 3.552444 3.630721 4.774426 3.004728 17 H 4.879068 3.451474 3.171923 4.309092 2.288695 18 H 5.922680 4.535848 4.678889 5.839334 3.975474 19 H 5.051570 3.854808 3.765354 4.765625 3.193039 20 C 4.572611 3.267550 4.119312 5.286587 3.939869 21 H 4.499330 3.437618 4.597230 5.670733 4.666752 22 H 5.650895 4.318708 5.033297 6.230903 4.666308 23 H 4.441381 3.078957 3.687344 4.831669 3.430325 24 H 4.619295 3.541975 4.401324 5.477942 4.321801 11 12 13 14 15 11 H 0.000000 12 H 2.474234 0.000000 13 H 4.068274 2.456683 0.000000 14 H 4.645165 4.270043 2.500398 0.000000 15 H 4.092571 4.967831 4.307721 2.432329 0.000000 16 C 3.906804 5.702714 6.534088 5.714623 3.701304 17 H 3.675378 5.492122 6.713022 6.284880 4.509883 18 H 4.757139 6.719305 7.501722 6.490344 4.270398 19 H 4.461312 5.863937 6.471138 5.536597 3.638678 20 C 2.969746 5.317111 6.196337 5.525133 3.665854 21 H 3.018085 5.252468 5.904369 5.204009 3.566868 22 H 4.033220 6.399963 7.240161 6.374305 4.294155 23 H 2.539389 4.998518 6.297530 6.049250 4.447571 24 H 3.893047 5.611887 5.766551 4.370630 2.029349 16 17 18 19 20 16 C 0.000000 17 H 1.087928 0.000000 18 H 1.094935 1.761416 0.000000 19 H 1.094331 1.774538 1.776069 0.000000 20 C 2.528756 2.786901 2.718899 3.499650 0.000000 21 H 3.497982 3.823714 3.706019 4.367285 1.095676 22 H 2.711073 3.044206 2.442673 3.725239 1.093721 23 H 2.819691 2.637373 3.136318 3.833635 1.096367 24 H 2.112520 3.043738 2.390471 2.476774 2.163941 21 22 23 24 21 H 0.000000 22 H 1.772474 0.000000 23 H 1.775594 1.769949 0.000000 24 H 2.528412 2.485688 3.083680 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906303 -0.728589 -0.109986 2 6 0 0.375949 -0.716741 -0.047978 3 6 0 -0.230112 -1.862917 -0.559875 4 6 0 -1.613221 -2.089606 -0.525694 5 6 0 -2.506363 -1.174719 0.070968 6 6 0 -1.999667 -0.031462 0.608079 7 6 0 -0.551958 0.295540 0.575728 8 7 0 -0.562056 1.731719 -0.031323 9 8 0 -1.660260 2.225076 -0.196371 10 8 0 0.476845 2.280873 -0.292581 11 1 0 -0.263950 0.430657 1.634309 12 1 0 -2.661960 0.684597 1.080326 13 1 0 -3.571306 -1.378767 0.105178 14 1 0 -2.002026 -3.007036 -0.961633 15 1 0 0.399638 -2.624646 -1.006508 16 6 0 2.647155 0.315913 -0.968655 17 1 0 2.536553 1.323029 -0.572330 18 1 0 3.713529 0.068165 -0.949997 19 1 0 2.307852 0.306851 -2.009016 20 6 0 2.463816 -0.705363 1.337422 21 1 0 2.033606 -1.499491 1.957733 22 1 0 3.548117 -0.845788 1.309202 23 1 0 2.262328 0.256225 1.824015 24 1 0 2.147920 -1.695773 -0.560455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1682250 0.9021931 0.5937512 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 713.2721616773 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.007589 0.002463 -0.020687 Ang= 2.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.006234 -0.002212 0.014932 Ang= -1.87 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.960982557 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007714322 0.004287430 0.003570582 2 6 0.018768003 -0.012311849 -0.006810830 3 6 -0.002799352 0.001299249 -0.001345048 4 6 -0.000143621 -0.000500200 -0.001428620 5 6 -0.002518937 0.002849043 0.002876596 6 6 0.008422226 0.008394025 0.013167471 7 6 -0.000080349 0.008169584 0.006513313 8 7 -0.010875968 -0.014290010 -0.008807632 9 8 -0.001375954 -0.001501617 0.012036269 10 8 0.003576628 0.006052655 -0.017415002 11 1 -0.001454194 -0.002966187 -0.005673302 12 1 0.000267193 0.000531588 -0.001963232 13 1 0.000641986 0.000279423 -0.000258254 14 1 0.000103674 -0.001018624 -0.000020522 15 1 0.000158526 0.000129214 0.000289281 16 6 -0.004990789 -0.004348183 0.002541514 17 1 -0.000796680 -0.001013055 -0.000392165 18 1 0.002145051 0.000341887 0.001298563 19 1 -0.000171816 0.000215052 0.000096631 20 6 -0.001970041 0.003535974 0.003137409 21 1 0.000479437 0.000030891 -0.000806997 22 1 0.000547260 -0.000485214 0.000211660 23 1 0.000033586 -0.000978266 -0.001091756 24 1 -0.000251547 0.003297192 0.000274070 ------------------------------------------------------------------- Cartesian Forces: Max 0.018768003 RMS 0.005466361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022531114 RMS 0.005264730 Search for a local minimum. Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00232 0.00232 0.00457 Eigenvalues --- 0.01510 0.02091 0.02108 0.02134 0.02142 Eigenvalues --- 0.02148 0.02150 0.02167 0.03249 0.04844 Eigenvalues --- 0.05230 0.05304 0.05387 0.05607 0.05773 Eigenvalues --- 0.05829 0.06304 0.08176 0.15932 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16093 0.17161 0.19417 Eigenvalues --- 0.19670 0.21674 0.22049 0.23293 0.24567 Eigenvalues --- 0.25710 0.28450 0.28497 0.29793 0.31272 Eigenvalues --- 0.33826 0.34054 0.34056 0.34069 0.34188 Eigenvalues --- 0.34192 0.34217 0.34917 0.35029 0.35145 Eigenvalues --- 0.35183 0.35236 0.40201 0.41923 0.45095 Eigenvalues --- 0.45832 0.46201 0.48630 0.53190 0.85836 Eigenvalues --- 3.21023 RFO step: Lambda=-1.21933621D-02 EMin= 2.30385135D-03 Quartic linear search produced a step of 0.00133. Iteration 1 RMS(Cart)= 0.09983508 RMS(Int)= 0.00364606 Iteration 2 RMS(Cart)= 0.00689083 RMS(Int)= 0.00092297 Iteration 3 RMS(Cart)= 0.00002759 RMS(Int)= 0.00092286 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00092286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89441 -0.00982 -0.00002 -0.02570 -0.02572 2.86868 R2 2.91359 0.00292 0.00001 0.00602 0.00603 2.91962 R3 2.93142 0.00168 0.00001 0.00586 0.00587 2.93729 R4 2.06728 -0.00007 -0.00001 -0.00017 -0.00017 2.06711 R5 2.63417 -0.00389 -0.00001 -0.00649 -0.00610 2.62807 R6 2.85013 -0.00017 0.00006 -0.00309 -0.00256 2.84756 R7 2.64936 0.00123 0.00000 -0.00006 -0.00013 2.64923 R8 2.04954 -0.00002 0.00000 0.00016 0.00016 2.04970 R9 2.66627 0.00341 0.00002 0.00667 0.00626 2.67253 R10 2.05528 0.00007 0.00000 0.00025 0.00025 2.05553 R11 2.57188 0.00013 -0.00003 0.00126 0.00083 2.57271 R12 2.05008 -0.00019 0.00000 -0.00046 -0.00046 2.04962 R13 2.80536 0.01254 0.00006 0.01678 0.01685 2.82221 R14 2.04788 -0.00130 0.00000 -0.00172 -0.00172 2.04616 R15 2.94653 0.01418 0.00001 0.04084 0.04085 2.98738 R16 2.08881 -0.00019 0.00001 -0.00271 -0.00270 2.08611 R17 2.29638 0.01140 -0.00003 0.01847 0.01844 2.31482 R18 2.27486 0.01277 -0.00033 0.01991 0.01958 2.29444 R19 2.05589 0.00090 0.00000 0.00603 0.00603 2.06191 R20 2.06913 -0.00062 0.00000 -0.00150 -0.00151 2.06762 R21 2.06799 -0.00023 0.00000 -0.00070 -0.00070 2.06728 R22 2.07053 -0.00019 0.00000 -0.00079 -0.00079 2.06974 R23 2.06683 -0.00015 0.00000 -0.00003 -0.00004 2.06680 R24 2.07183 -0.00012 0.00000 -0.00058 -0.00058 2.07125 A1 2.09140 -0.00571 0.00003 0.00976 0.00946 2.10087 A2 1.89779 0.00140 -0.00001 0.00746 0.00706 1.90485 A3 1.81748 0.00104 -0.00001 -0.01900 -0.01898 1.79850 A4 1.91432 0.00326 0.00000 0.01776 0.01752 1.93185 A5 1.83743 0.00195 -0.00001 -0.00329 -0.00312 1.83431 A6 1.89449 -0.00202 0.00000 -0.01904 -0.01899 1.87550 A7 1.99675 0.01569 0.00002 0.03998 0.03554 2.03229 A8 2.26093 -0.02139 -0.00002 -0.05844 -0.06086 2.20007 A9 2.02222 0.00553 0.00000 0.00808 0.00644 2.02866 A10 2.15667 -0.00200 0.00001 -0.00379 -0.00293 2.15374 A11 2.06720 0.00134 0.00001 0.00550 0.00505 2.07226 A12 2.05930 0.00065 -0.00001 -0.00176 -0.00227 2.05703 A13 2.12935 0.00191 0.00001 0.00454 0.00435 2.13370 A14 2.07065 -0.00106 -0.00001 -0.00332 -0.00332 2.06732 A15 2.08309 -0.00085 0.00000 -0.00151 -0.00154 2.08154 A16 2.06680 -0.00062 0.00000 -0.00435 -0.00476 2.06204 A17 2.10921 -0.00036 0.00000 -0.00271 -0.00252 2.10668 A18 2.10717 0.00099 0.00001 0.00709 0.00728 2.11445 A19 2.14064 -0.00057 0.00001 0.00005 0.00012 2.14076 A20 2.09382 0.00175 0.00002 0.01269 0.01267 2.10649 A21 2.04872 -0.00119 -0.00003 -0.01273 -0.01279 2.03593 A22 2.05008 -0.00427 -0.00002 -0.00558 -0.00492 2.04516 A23 2.05013 -0.01574 0.00003 -0.02361 -0.02525 2.02488 A24 1.89418 0.00267 0.00001 -0.01756 -0.01882 1.87536 A25 1.77732 0.02253 -0.00001 0.08439 0.08346 1.86077 A26 1.83398 -0.00036 0.00002 0.00102 0.00216 1.83614 A27 1.83584 -0.00345 -0.00003 -0.03865 -0.03952 1.79631 A28 2.01826 0.00370 -0.00006 -0.00552 -0.00653 2.01173 A29 2.09334 -0.01740 -0.00008 -0.05560 -0.05663 2.03671 A30 2.17153 0.01368 0.00014 0.06036 0.05953 2.23106 A31 1.95562 0.00210 0.00000 0.00912 0.00904 1.96466 A32 1.88094 -0.00243 -0.00002 -0.01887 -0.01892 1.86203 A33 1.95505 -0.00036 0.00000 0.00320 0.00308 1.95813 A34 1.87786 0.00094 0.00000 -0.00611 -0.00610 1.87176 A35 1.89914 -0.00064 0.00001 0.01610 0.01595 1.91509 A36 1.89262 0.00039 0.00000 -0.00474 -0.00480 1.88782 A37 1.95658 0.00074 0.00001 0.00538 0.00537 1.96195 A38 1.90742 -0.00131 -0.00001 -0.01031 -0.01033 1.89709 A39 1.94035 -0.00039 0.00000 -0.00096 -0.00100 1.93934 A40 1.88684 -0.00004 0.00000 -0.00302 -0.00302 1.88383 A41 1.88836 0.00072 0.00001 0.01096 0.01094 1.89930 A42 1.88205 0.00029 0.00000 -0.00225 -0.00229 1.87976 D1 2.03815 -0.00029 -0.00001 -0.04889 -0.04938 1.98877 D2 -1.19516 -0.00207 -0.00006 -0.19235 -0.19193 -1.38710 D3 -2.02517 0.00086 0.00001 -0.00765 -0.00812 -2.03330 D4 1.02470 -0.00093 -0.00004 -0.15111 -0.15067 0.87402 D5 -0.00793 -0.00031 0.00000 -0.03558 -0.03606 -0.04398 D6 3.04194 -0.00210 -0.00006 -0.17904 -0.17861 2.86334 D7 1.17472 0.00053 0.00004 0.11452 0.11467 1.28939 D8 -3.04582 0.00137 0.00002 0.10041 0.10048 -2.94534 D9 -0.96539 0.00008 0.00002 0.08435 0.08441 -0.88098 D10 -1.03749 0.00029 0.00003 0.07773 0.07775 -0.95975 D11 1.02516 0.00113 0.00001 0.06362 0.06356 1.08871 D12 3.10558 -0.00016 0.00001 0.04756 0.04748 -3.13012 D13 -3.07269 0.00002 0.00004 0.09312 0.09319 -2.97950 D14 -1.01005 0.00086 0.00002 0.07901 0.07900 -0.93104 D15 1.07038 -0.00043 0.00001 0.06295 0.06293 1.13331 D16 0.92153 0.00197 -0.00002 -0.02350 -0.02354 0.89798 D17 3.01308 0.00152 -0.00002 -0.03076 -0.03083 2.98225 D18 -1.19465 0.00080 -0.00003 -0.04068 -0.04075 -1.23539 D19 -3.04425 -0.00189 0.00002 0.00950 0.00961 -3.03464 D20 -0.95269 -0.00234 0.00001 0.00224 0.00232 -0.95037 D21 1.12277 -0.00306 0.00001 -0.00768 -0.00759 1.11517 D22 -1.04531 0.00106 0.00001 0.00464 0.00462 -1.04069 D23 1.04625 0.00061 0.00000 -0.00262 -0.00267 1.04358 D24 3.12170 -0.00011 -0.00001 -0.01254 -0.01259 3.10911 D25 3.07268 -0.00485 -0.00003 -0.11732 -0.12167 2.95101 D26 -0.06494 -0.00310 -0.00003 -0.10213 -0.10592 -0.17087 D27 0.00966 -0.00172 0.00001 0.00960 0.01053 0.02019 D28 -3.12796 0.00003 0.00001 0.02479 0.02628 -3.10168 D29 -3.02933 0.00323 0.00004 0.15875 0.15561 -2.87372 D30 1.12379 -0.01104 0.00004 0.06238 0.06097 1.18477 D31 -0.95401 0.00198 0.00006 0.14267 0.14085 -0.81316 D32 0.01944 0.00183 -0.00002 0.01487 0.01459 0.03403 D33 -2.11063 -0.01243 -0.00001 -0.08150 -0.08004 -2.19067 D34 2.09476 0.00059 0.00001 -0.00121 -0.00017 2.09459 D35 -0.03007 -0.00026 -0.00001 -0.03554 -0.03660 -0.06667 D36 3.12680 0.00043 -0.00001 -0.01364 -0.01389 3.11291 D37 3.10757 -0.00200 -0.00001 -0.05065 -0.05221 3.05536 D38 -0.01874 -0.00131 -0.00001 -0.02875 -0.02950 -0.04824 D39 0.01783 0.00201 0.00000 0.03364 0.03380 0.05162 D40 -3.11917 0.00031 0.00000 0.02420 0.02475 -3.09442 D41 -3.13915 0.00132 0.00001 0.01157 0.01089 -3.12826 D42 0.00704 -0.00038 0.00000 0.00213 0.00184 0.00888 D43 0.01308 -0.00169 -0.00001 -0.00773 -0.00710 0.00599 D44 -3.13225 -0.00227 -0.00002 -0.00234 -0.00206 -3.13431 D45 -3.13310 0.00000 0.00000 0.00167 0.00197 -3.13113 D46 0.00475 -0.00058 -0.00001 0.00706 0.00701 0.01176 D47 -0.03166 -0.00016 0.00001 -0.01605 -0.01652 -0.04818 D48 2.23353 -0.00493 0.00003 0.02042 0.02031 2.25384 D49 -2.13871 -0.00067 -0.00001 0.00925 0.00895 -2.12976 D50 3.11359 0.00040 0.00003 -0.02136 -0.02142 3.09217 D51 -0.90441 -0.00437 0.00004 0.01511 0.01541 -0.88900 D52 1.00653 -0.00011 0.00001 0.00394 0.00406 1.01059 D53 2.36889 0.00354 -0.00003 -0.03515 -0.03541 2.33347 D54 -0.78354 0.00266 -0.00001 -0.10919 -0.10939 -0.89293 D55 0.10373 0.00115 -0.00001 -0.08287 -0.08347 0.02026 D56 -3.04870 0.00027 0.00000 -0.15692 -0.15744 3.07704 D57 -1.80579 -0.00551 -0.00002 -0.10221 -0.10150 -1.90729 D58 1.32497 -0.00639 -0.00001 -0.17626 -0.17547 1.14950 Item Value Threshold Converged? Maximum Force 0.022531 0.000450 NO RMS Force 0.005265 0.000300 NO Maximum Displacement 0.317431 0.001800 NO RMS Displacement 0.102553 0.001200 NO Predicted change in Energy=-8.336949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019263 -0.076609 -0.024888 2 6 0 -0.060448 -0.207371 1.485410 3 6 0 1.144921 -0.148433 2.176566 4 6 0 1.230035 -0.030521 3.570912 5 6 0 0.084641 0.117960 4.387071 6 6 0 -1.138297 0.084014 3.789805 7 6 0 -1.311820 -0.110023 2.319219 8 7 0 -2.358536 -1.280793 2.138162 9 8 0 -2.805946 -1.747592 3.178559 10 8 0 -2.689237 -1.545668 1.000326 11 1 0 -1.871328 0.776865 1.974225 12 1 0 -2.042292 0.200234 4.374360 13 1 0 0.181949 0.250741 5.459115 14 1 0 2.215735 -0.018760 4.030733 15 1 0 2.071134 -0.176881 1.612826 16 6 0 -0.361985 -1.266826 -0.933206 17 1 0 -1.439486 -1.433591 -0.974653 18 1 0 -0.034750 -1.007620 -1.944575 19 1 0 0.143554 -2.190806 -0.637505 20 6 0 -0.730016 1.212107 -0.465107 21 1 0 -0.400976 2.096819 0.090418 22 1 0 -0.531746 1.387729 -1.526253 23 1 0 -1.813448 1.100313 -0.342533 24 1 0 1.086104 0.087143 -0.202599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518042 0.000000 3 C 2.473593 1.390714 0.000000 4 C 3.794453 2.458850 1.401910 0.000000 5 C 4.416731 2.923445 2.466068 1.414244 0.000000 6 C 3.989691 2.560645 2.805292 2.381182 1.361418 7 C 2.695874 1.506866 2.461179 2.834446 2.505612 8 N 3.432604 2.619070 3.682108 4.061255 3.603223 9 O 4.586509 3.574465 4.378430 4.403569 3.646407 10 O 3.247332 2.989461 4.246949 4.925878 4.683172 11 H 2.880834 2.118242 3.161468 3.580466 3.175185 12 H 4.866213 3.527021 3.887184 3.377410 2.128562 13 H 5.496173 4.007363 3.444094 2.177820 1.084610 14 H 4.612581 3.419832 2.145086 1.087740 2.165001 15 H 2.627230 2.135604 1.084657 2.136111 3.424838 16 C 1.544994 2.657644 3.632113 4.934578 5.515656 17 H 2.207125 3.075268 4.273286 5.455008 5.786049 18 H 2.134220 3.522194 4.371913 5.742386 6.432023 19 H 2.204671 2.912456 3.618427 4.853664 5.529940 20 C 1.554349 2.503548 3.513530 4.655682 5.040284 21 H 2.216683 2.715005 3.432633 4.393132 4.755306 22 H 2.168408 3.440433 4.345328 5.576414 6.079444 23 H 2.201107 2.850337 4.081320 5.084941 5.190078 24 H 1.093868 2.061721 2.391523 3.778088 4.697760 6 7 8 9 10 6 C 0.000000 7 C 1.493447 0.000000 8 N 2.465685 1.580854 0.000000 9 O 2.551363 2.377502 1.224950 0.000000 10 O 3.583639 2.387014 1.214164 2.190683 0.000000 11 H 2.076948 1.103921 2.120897 2.949037 2.647945 12 H 1.082782 2.203055 2.700746 2.409800 3.853676 13 H 2.134817 3.495775 4.452908 4.256970 5.599250 14 H 3.364245 3.921894 5.108670 5.378880 5.964358 15 H 3.886869 3.456564 4.595277 5.357664 4.990978 16 C 4.973356 3.580314 3.663293 4.807358 3.038487 17 H 5.009382 3.552144 3.249249 4.383490 2.339867 18 H 5.940757 4.540542 4.705671 5.871421 4.001029 19 H 5.139944 3.897434 3.846155 4.843380 3.335175 20 C 4.420811 3.136717 3.955204 5.132798 3.686647 21 H 4.275570 3.266089 4.408351 5.486346 4.396792 22 H 5.507091 4.199932 4.887341 6.094053 4.432063 23 H 4.308702 2.966726 3.481470 4.636131 3.093783 24 H 4.570259 3.485467 4.383601 5.472343 4.285592 11 12 13 14 15 11 H 0.000000 12 H 2.474345 0.000000 13 H 4.078875 2.475176 0.000000 14 H 4.643957 4.277480 2.499838 0.000000 15 H 4.072253 4.968758 4.306485 2.427382 0.000000 16 C 3.861081 5.757252 6.592469 5.730881 3.686506 17 H 3.710591 5.625362 6.845393 6.357380 4.538593 18 H 4.681281 6.739293 7.512992 6.461179 4.216631 19 H 4.437111 5.967728 6.567450 5.550150 3.582659 20 C 2.728071 5.115310 6.070611 5.514078 3.754135 21 H 2.730007 4.964183 5.707076 5.181595 3.687650 22 H 3.797496 6.205572 7.113190 6.356646 4.367700 23 H 2.339943 4.807451 6.193747 6.050793 4.532618 24 H 3.736400 5.545107 5.735788 4.382737 2.082249 16 17 18 19 20 16 C 0.000000 17 H 1.091118 0.000000 18 H 1.094137 1.759398 0.000000 19 H 1.093959 1.786914 1.772047 0.000000 20 C 2.549445 2.786162 2.756701 3.517479 0.000000 21 H 3.516168 3.831015 3.729994 4.382934 1.095259 22 H 2.725286 3.014647 2.481873 3.748575 1.093702 23 H 2.838836 2.638199 3.189621 3.840355 1.096060 24 H 2.112813 3.047508 2.342925 2.503316 2.152382 21 22 23 24 21 H 0.000000 22 H 1.770179 0.000000 23 H 1.782007 1.768208 0.000000 24 H 2.517154 2.461915 3.074654 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793999 -0.883617 -0.060841 2 6 0 0.283988 -0.742875 -0.128009 3 6 0 -0.421426 -1.850450 -0.585998 4 6 0 -1.815933 -1.966480 -0.500922 5 6 0 -2.617110 -0.989841 0.134985 6 6 0 -2.005205 0.123611 0.624121 7 6 0 -0.533869 0.351574 0.507551 8 7 0 -0.347474 1.798784 -0.100673 9 8 0 -1.385271 2.412161 -0.318044 10 8 0 0.792611 2.201861 -0.209889 11 1 0 -0.176474 0.471936 1.545059 12 1 0 -2.577947 0.894341 1.124481 13 1 0 -3.689399 -1.125947 0.224701 14 1 0 -2.287654 -2.857397 -0.909487 15 1 0 0.130787 -2.678843 -1.016469 16 6 0 2.699350 -0.034689 -0.980988 17 1 0 2.752876 1.009274 -0.668233 18 1 0 3.708273 -0.449996 -0.898948 19 1 0 2.391667 -0.090780 -2.029287 20 6 0 2.251466 -0.765737 1.419979 21 1 0 1.697578 -1.438956 2.082984 22 1 0 3.311204 -1.029077 1.481534 23 1 0 2.141405 0.261273 1.786700 24 1 0 1.959722 -1.918476 -0.374130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1489999 0.9101893 0.5972570 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 711.9345798970 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998599 0.014721 0.008253 0.050152 Ang= 6.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.967414790 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157934 0.003446169 0.001894547 2 6 0.006076552 0.001381945 -0.002862470 3 6 0.000126056 -0.002718159 0.000617647 4 6 0.000274197 -0.000562675 -0.002341408 5 6 -0.003825488 0.001519909 -0.000104550 6 6 0.002488847 -0.000681858 0.002685663 7 6 0.003376698 0.005474256 0.008335012 8 7 -0.012574373 -0.001283564 0.000999711 9 8 0.006000131 0.001042469 -0.011478821 10 8 0.004145378 0.000679802 0.005092769 11 1 -0.000890527 -0.002239156 -0.003726215 12 1 -0.001313760 -0.001929112 0.000400716 13 1 0.000186923 0.000665957 -0.000140753 14 1 -0.000090235 -0.000556391 0.000126281 15 1 0.000260690 -0.000433813 -0.000567103 16 6 -0.005162646 -0.001852513 -0.000112550 17 1 0.001129185 -0.001265607 0.001612108 18 1 0.001527169 -0.000581558 0.000227551 19 1 -0.000699740 0.000128744 0.000585893 20 6 -0.002594936 -0.000859251 0.001068541 21 1 0.000569435 -0.000164100 -0.000116112 22 1 0.000321305 -0.000049403 0.000096737 23 1 0.000151938 -0.000597303 -0.000872195 24 1 0.000675135 0.001435210 -0.001420995 ------------------------------------------------------------------- Cartesian Forces: Max 0.012574373 RMS 0.003054292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012338627 RMS 0.002647142 Search for a local minimum. Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -6.43D-03 DEPred=-8.34D-03 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 4.2426D-01 1.8095D+00 Trust test= 7.72D-01 RLast= 6.03D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00231 0.00232 0.00308 0.00471 Eigenvalues --- 0.01865 0.02086 0.02113 0.02133 0.02144 Eigenvalues --- 0.02149 0.02156 0.02390 0.03294 0.04832 Eigenvalues --- 0.05120 0.05197 0.05292 0.05687 0.05907 Eigenvalues --- 0.06025 0.06474 0.07772 0.15852 0.15989 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16097 0.17931 0.19803 Eigenvalues --- 0.20401 0.21902 0.22100 0.23193 0.24797 Eigenvalues --- 0.25353 0.28470 0.28496 0.29658 0.29872 Eigenvalues --- 0.33836 0.34056 0.34056 0.34069 0.34189 Eigenvalues --- 0.34191 0.34219 0.34937 0.35030 0.35145 Eigenvalues --- 0.35183 0.35246 0.39671 0.42061 0.45024 Eigenvalues --- 0.45861 0.46179 0.51292 0.78915 0.97896 Eigenvalues --- 3.05626 RFO step: Lambda=-5.87642120D-03 EMin= 2.20978818D-03 Quartic linear search produced a step of 0.07320. Iteration 1 RMS(Cart)= 0.09478839 RMS(Int)= 0.02260742 Iteration 2 RMS(Cart)= 0.02516788 RMS(Int)= 0.00513491 Iteration 3 RMS(Cart)= 0.00159031 RMS(Int)= 0.00487645 Iteration 4 RMS(Cart)= 0.00001192 RMS(Int)= 0.00487644 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00487644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86868 -0.00320 -0.00188 -0.00713 -0.00902 2.85967 R2 2.91962 0.00219 0.00044 0.00485 0.00530 2.92491 R3 2.93729 -0.00069 0.00043 -0.00118 -0.00075 2.93654 R4 2.06711 0.00110 -0.00001 0.00350 0.00349 2.07060 R5 2.62807 -0.00182 -0.00045 -0.00387 -0.00426 2.62380 R6 2.84756 -0.00025 -0.00019 0.00508 0.00492 2.85249 R7 2.64923 0.00002 -0.00001 -0.00119 -0.00119 2.64804 R8 2.04970 0.00053 0.00001 0.00180 0.00181 2.05152 R9 2.67253 0.00368 0.00046 0.00619 0.00661 2.67915 R10 2.05553 -0.00003 0.00002 -0.00010 -0.00008 2.05545 R11 2.57271 -0.00201 0.00006 -0.00345 -0.00344 2.56927 R12 2.04962 -0.00004 -0.00003 -0.00013 -0.00016 2.04945 R13 2.82221 0.00024 0.00123 0.00166 0.00287 2.82508 R14 2.04616 0.00111 -0.00013 0.00260 0.00248 2.04864 R15 2.98738 0.00189 0.00299 0.02370 0.02669 3.01407 R16 2.08611 -0.00018 -0.00020 -0.00199 -0.00219 2.08392 R17 2.31482 -0.01234 0.00135 -0.00612 -0.00477 2.31005 R18 2.29444 -0.00605 0.00143 0.01572 0.01716 2.31160 R19 2.06191 -0.00098 0.00044 -0.00044 0.00000 2.06192 R20 2.06762 0.00011 -0.00011 0.00038 0.00027 2.06789 R21 2.06728 -0.00027 -0.00005 -0.00112 -0.00117 2.06611 R22 2.06974 -0.00002 -0.00006 -0.00037 -0.00043 2.06931 R23 2.06680 -0.00004 0.00000 0.00006 0.00006 2.06685 R24 2.07125 -0.00019 -0.00004 -0.00070 -0.00074 2.07051 A1 2.10087 -0.00687 0.00069 -0.01437 -0.01370 2.08717 A2 1.90485 0.00312 0.00052 0.00749 0.00797 1.91282 A3 1.79850 0.00195 -0.00139 0.00663 0.00523 1.80372 A4 1.93185 0.00168 0.00128 0.00017 0.00145 1.93330 A5 1.83431 0.00161 -0.00023 0.00105 0.00084 1.83516 A6 1.87550 -0.00119 -0.00139 0.00046 -0.00095 1.87456 A7 2.03229 0.00908 0.00260 0.02051 0.02281 2.05509 A8 2.20007 -0.01026 -0.00446 -0.01990 -0.02450 2.17557 A9 2.02866 0.00146 0.00047 0.00014 0.00042 2.02908 A10 2.15374 -0.00275 -0.00021 -0.00609 -0.00630 2.14744 A11 2.07226 0.00098 0.00037 0.00155 0.00191 2.07417 A12 2.05703 0.00176 -0.00017 0.00453 0.00436 2.06139 A13 2.13370 0.00144 0.00032 0.00655 0.00677 2.14047 A14 2.06732 -0.00063 -0.00024 -0.00293 -0.00314 2.06419 A15 2.08154 -0.00079 -0.00011 -0.00351 -0.00358 2.07796 A16 2.06204 0.00047 -0.00035 -0.00007 -0.00063 2.06141 A17 2.10668 -0.00041 -0.00018 -0.00263 -0.00281 2.10387 A18 2.11445 -0.00006 0.00053 0.00261 0.00314 2.11759 A19 2.14076 -0.00236 0.00001 -0.00671 -0.00682 2.13394 A20 2.10649 0.00176 0.00093 0.00987 0.01086 2.11735 A21 2.03593 0.00060 -0.00094 -0.00316 -0.00404 2.03189 A22 2.04516 0.00181 -0.00036 0.00601 0.00567 2.05083 A23 2.02488 -0.00801 -0.00185 -0.01478 -0.01728 2.00760 A24 1.87536 0.00060 -0.00138 -0.00989 -0.01202 1.86334 A25 1.86077 0.00623 0.00611 0.02694 0.03315 1.89392 A26 1.83614 0.00127 0.00016 0.02426 0.02489 1.86103 A27 1.79631 -0.00171 -0.00289 -0.03538 -0.03896 1.75735 A28 2.01173 0.00420 -0.00048 0.01955 -0.01104 2.00069 A29 2.03671 -0.00335 -0.00415 0.00804 -0.02619 2.01052 A30 2.23106 -0.00049 0.00436 0.01013 -0.01796 2.21311 A31 1.96466 0.00035 0.00066 0.00145 0.00210 1.96676 A32 1.86203 0.00030 -0.00138 0.00001 -0.00139 1.86063 A33 1.95813 -0.00081 0.00023 -0.00463 -0.00442 1.95371 A34 1.87176 0.00105 -0.00045 0.00557 0.00513 1.87689 A35 1.91509 -0.00069 0.00117 0.00173 0.00289 1.91797 A36 1.88782 -0.00008 -0.00035 -0.00395 -0.00432 1.88350 A37 1.96195 -0.00037 0.00039 -0.00057 -0.00019 1.96175 A38 1.89709 -0.00038 -0.00076 -0.00618 -0.00695 1.89014 A39 1.93934 -0.00013 -0.00007 0.00051 0.00041 1.93976 A40 1.88383 0.00012 -0.00022 -0.00231 -0.00255 1.88128 A41 1.89930 0.00074 0.00080 0.01072 0.01150 1.91080 A42 1.87976 0.00003 -0.00017 -0.00245 -0.00263 1.87713 D1 1.98877 -0.00164 -0.00362 -0.13612 -0.13976 1.84901 D2 -1.38710 0.00031 -0.01405 -0.13164 -0.14566 -1.53276 D3 -2.03330 -0.00229 -0.00059 -0.14145 -0.14209 -2.17539 D4 0.87402 -0.00034 -0.01103 -0.13697 -0.14799 0.72603 D5 -0.04398 -0.00143 -0.00264 -0.13466 -0.13730 -0.18129 D6 2.86334 0.00052 -0.01307 -0.13018 -0.14321 2.72013 D7 1.28939 -0.00086 0.00839 0.06435 0.07275 1.36214 D8 -2.94534 0.00080 0.00736 0.07193 0.07929 -2.86605 D9 -0.88098 0.00043 0.00618 0.06454 0.07073 -0.81025 D10 -0.95975 -0.00075 0.00569 0.06666 0.07234 -0.88740 D11 1.08871 0.00091 0.00465 0.07424 0.07888 1.16759 D12 -3.13012 0.00054 0.00348 0.06685 0.07032 -3.05980 D13 -2.97950 -0.00104 0.00682 0.06546 0.07229 -2.90722 D14 -0.93104 0.00061 0.00578 0.07304 0.07882 -0.85222 D15 1.13331 0.00024 0.00461 0.06565 0.07026 1.20357 D16 0.89798 0.00293 -0.00172 -0.00736 -0.00909 0.88890 D17 2.98225 0.00260 -0.00226 -0.01469 -0.01695 2.96530 D18 -1.23539 0.00233 -0.00298 -0.02123 -0.02422 -1.25961 D19 -3.03464 -0.00232 0.00070 -0.02039 -0.01969 -3.05432 D20 -0.95037 -0.00265 0.00017 -0.02773 -0.02755 -0.97792 D21 1.11517 -0.00293 -0.00056 -0.03426 -0.03482 1.08035 D22 -1.04069 -0.00021 0.00034 -0.01880 -0.01846 -1.05916 D23 1.04358 -0.00053 -0.00020 -0.02613 -0.02633 1.01725 D24 3.10911 -0.00081 -0.00092 -0.03267 -0.03359 3.07552 D25 2.95101 -0.00039 -0.00891 -0.01610 -0.02531 2.92569 D26 -0.17087 -0.00020 -0.00775 -0.01567 -0.02368 -0.19455 D27 0.02019 -0.00039 0.00077 -0.01700 -0.01613 0.00406 D28 -3.10168 -0.00019 0.00192 -0.01657 -0.01450 -3.11618 D29 -2.87372 -0.00360 0.01139 0.00261 0.01367 -2.86005 D30 1.18477 -0.00665 0.00446 -0.02906 -0.02454 1.16022 D31 -0.81316 -0.00037 0.01031 0.03024 0.04032 -0.77284 D32 0.03403 -0.00076 0.00107 0.00949 0.01057 0.04459 D33 -2.19067 -0.00380 -0.00586 -0.02217 -0.02765 -2.21832 D34 2.09459 0.00248 -0.00001 0.03713 0.03722 2.13180 D35 -0.06667 0.00060 -0.00268 -0.00094 -0.00369 -0.07036 D36 3.11291 0.00010 -0.00102 -0.00429 -0.00526 3.10764 D37 3.05536 0.00040 -0.00382 -0.00139 -0.00533 3.05003 D38 -0.04824 -0.00010 -0.00216 -0.00475 -0.00691 -0.05515 D39 0.05162 0.00057 0.00247 0.02756 0.03011 0.08173 D40 -3.09442 -0.00052 0.00181 0.00610 0.00811 -3.08631 D41 -3.12826 0.00108 0.00080 0.03095 0.03171 -3.09655 D42 0.00888 -0.00002 0.00013 0.00950 0.00972 0.01860 D43 0.00599 -0.00178 -0.00052 -0.03457 -0.03488 -0.02889 D44 -3.13431 -0.00216 -0.00015 -0.04018 -0.04018 3.10870 D45 -3.13113 -0.00068 0.00014 -0.01300 -0.01269 3.13936 D46 0.01176 -0.00106 0.00051 -0.01861 -0.01799 -0.00623 D47 -0.04818 0.00194 -0.00121 0.01675 0.01548 -0.03271 D48 2.25384 -0.00189 0.00149 0.02680 0.02838 2.28221 D49 -2.12976 -0.00085 0.00066 0.00778 0.00862 -2.12113 D50 3.09217 0.00231 -0.00157 0.02216 0.02054 3.11271 D51 -0.88900 -0.00151 0.00113 0.03221 0.03344 -0.85556 D52 1.01059 -0.00048 0.00030 0.01318 0.01369 1.02428 D53 2.33347 -0.00048 -0.00259 -0.31678 -0.31610 2.01738 D54 -0.89293 0.00360 -0.00801 0.11705 0.10498 -0.78795 D55 0.02026 -0.00201 -0.00611 -0.33783 -0.34046 -0.32020 D56 3.07704 0.00207 -0.01153 0.09600 0.08062 -3.12552 D57 -1.90729 -0.00494 -0.00743 -0.35988 -0.36307 -2.27035 D58 1.14950 -0.00086 -0.01285 0.07394 0.05801 1.20751 Item Value Threshold Converged? Maximum Force 0.012339 0.000450 NO RMS Force 0.002647 0.000300 NO Maximum Displacement 0.373675 0.001800 NO RMS Displacement 0.102139 0.001200 NO Predicted change in Energy=-4.459468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001355 -0.053851 -0.010971 2 6 0 -0.053175 -0.202645 1.493979 3 6 0 1.150825 -0.229424 2.184979 4 6 0 1.234703 -0.109679 3.578612 5 6 0 0.101131 0.132612 4.394886 6 6 0 -1.122173 0.155171 3.801988 7 6 0 -1.298660 -0.029328 2.328984 8 7 0 -2.430651 -1.126826 2.088073 9 8 0 -2.668399 -1.834507 3.056054 10 8 0 -2.662612 -1.386946 0.915530 11 1 0 -1.807994 0.875038 1.956450 12 1 0 -2.026249 0.305734 4.380985 13 1 0 0.211773 0.270209 5.464941 14 1 0 2.216243 -0.173191 4.042971 15 1 0 2.074744 -0.328203 1.623568 16 6 0 -0.296803 -1.277154 -0.911141 17 1 0 -1.364252 -1.486225 -0.997078 18 1 0 0.071760 -1.027158 -1.910697 19 1 0 0.231474 -2.172313 -0.572019 20 6 0 -0.851488 1.170543 -0.444886 21 1 0 -0.598716 2.075507 0.117466 22 1 0 -0.654903 1.368473 -1.502444 23 1 0 -1.922294 0.962982 -0.341063 24 1 0 1.051386 0.193610 -0.202778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513270 0.000000 3 C 2.484814 1.388457 0.000000 4 C 3.795968 2.452135 1.401281 0.000000 5 C 4.410929 2.924290 2.473180 1.417743 0.000000 6 C 3.980536 2.568599 2.815876 2.382207 1.359599 7 C 2.676944 1.509472 2.461859 2.825943 2.500717 8 N 3.387021 2.619056 3.693467 4.085477 3.649314 9 O 4.439028 3.455786 4.233384 4.299106 3.651346 10 O 3.119658 2.923412 4.182542 4.890039 4.696089 11 H 2.829721 2.110609 3.166492 3.585957 3.184639 12 H 4.850747 3.533592 3.899056 3.383811 2.134457 13 H 5.489527 4.007784 3.448131 2.179206 1.084524 14 H 4.621084 3.412988 2.142525 1.087696 2.165885 15 H 2.654416 2.135555 1.085617 2.139070 3.433323 16 C 1.547797 2.645473 3.574818 4.885324 5.504518 17 H 2.211105 3.093843 4.246251 5.439337 5.817324 18 H 2.135707 3.505317 4.309909 5.685659 6.411420 19 H 2.203545 2.868617 3.495863 4.742222 5.477208 20 C 1.553951 2.506421 3.589617 4.709533 5.040653 21 H 2.216021 2.717054 3.556432 4.485086 4.749837 22 H 2.162908 3.436428 4.405793 5.618957 6.072680 23 H 2.200758 2.866998 4.152925 5.145978 5.216606 24 H 1.095715 2.063021 2.426979 3.797960 4.695234 6 7 8 9 10 6 C 0.000000 7 C 1.494968 0.000000 8 N 2.508613 1.594975 0.000000 9 O 2.627937 2.379808 1.222425 0.000000 10 O 3.617004 2.387749 1.223243 2.186821 0.000000 11 H 2.096323 1.102761 2.100592 3.048124 2.632576 12 H 1.084093 2.202807 2.733718 2.597774 3.908900 13 H 2.134961 3.493616 4.509696 4.304412 5.630754 14 H 3.363171 3.913181 5.130758 5.252971 5.920922 15 H 3.898647 3.459305 4.599146 5.178646 4.905588 16 C 4.994635 3.613751 3.683910 4.655507 2.990959 17 H 5.077777 3.631741 3.283981 4.271999 2.313799 18 H 5.954675 4.566028 4.718279 5.729651 3.948899 19 H 5.136291 3.917845 3.905898 4.656854 3.347437 20 C 4.374951 3.055162 3.766636 4.958637 3.416380 21 H 4.187769 3.132262 4.182609 5.311036 4.109155 22 H 5.461451 4.128936 4.719281 5.923948 4.179692 23 H 4.296234 2.915948 3.244446 4.463522 2.765729 24 H 4.556752 3.461537 4.372200 5.345096 4.188383 11 12 13 14 15 11 H 0.000000 12 H 2.500022 0.000000 13 H 4.093262 2.486959 0.000000 14 H 4.652616 4.282797 2.497298 0.000000 15 H 4.078511 4.982305 4.311022 2.428490 0.000000 16 C 3.890849 5.788187 6.580836 5.663688 3.598540 17 H 3.807334 5.707269 6.879434 6.320293 4.476102 18 H 4.701771 6.764873 7.490180 6.385470 4.122075 19 H 4.454091 5.980825 6.512387 5.406841 3.408663 20 C 2.601662 5.041527 6.071836 5.599773 3.884272 21 H 2.507058 4.831929 5.701885 5.328248 3.897891 22 H 3.679272 6.133901 7.106460 6.432094 4.483484 23 H 2.302035 4.768702 6.224457 6.134993 4.637159 24 H 3.647282 5.522254 5.730083 4.417898 2.157565 16 17 18 19 20 16 C 0.000000 17 H 1.091120 0.000000 18 H 1.094280 1.762831 0.000000 19 H 1.093339 1.788221 1.768883 0.000000 20 C 2.552702 2.761569 2.798371 3.516199 0.000000 21 H 3.519875 3.809749 3.766897 4.382759 1.095031 22 H 2.734450 2.984606 2.536486 3.766765 1.093732 23 H 2.825849 2.596225 3.225006 3.810792 1.095668 24 H 2.117201 3.047633 2.316663 2.531044 2.152659 21 22 23 24 21 H 0.000000 22 H 1.768378 0.000000 23 H 1.788804 1.766213 0.000000 24 H 2.523277 2.445579 3.074708 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689693 -1.007479 -0.012435 2 6 0 0.199323 -0.762381 -0.105769 3 6 0 -0.596053 -1.792107 -0.590386 4 6 0 -1.993889 -1.788745 -0.492246 5 6 0 -2.710404 -0.770352 0.185600 6 6 0 -2.010888 0.287644 0.675329 7 6 0 -0.524297 0.387169 0.552576 8 7 0 -0.158832 1.830623 -0.019106 9 8 0 -1.085820 2.412764 -0.563285 10 8 0 1.035215 2.037850 -0.185341 11 1 0 -0.127577 0.466998 1.578403 12 1 0 -2.509692 1.109951 1.175593 13 1 0 -3.788834 -0.827950 0.284918 14 1 0 -2.542845 -2.620961 -0.927157 15 1 0 -0.117676 -2.651199 -1.050475 16 6 0 2.639632 -0.338947 -1.035350 17 1 0 2.825472 0.712813 -0.812176 18 1 0 3.596394 -0.865223 -0.964011 19 1 0 2.274283 -0.442768 -2.060597 20 6 0 2.171286 -0.743394 1.441213 21 1 0 1.568788 -1.276893 2.183822 22 1 0 3.202360 -1.097068 1.530933 23 1 0 2.168443 0.328137 1.669904 24 1 0 1.781129 -2.083559 -0.197591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1839714 0.9036320 0.6146407 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 714.4914859285 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998868 0.018176 0.000387 0.043948 Ang= 5.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.962569514 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002037393 0.006939024 0.001578336 2 6 0.000298220 0.000334031 -0.001464916 3 6 0.000327498 -0.003054604 0.001632027 4 6 0.000367623 -0.000249368 -0.001176010 5 6 -0.001684910 0.000248105 -0.000827626 6 6 -0.002847844 -0.002743561 -0.003618901 7 6 -0.007482995 0.014077224 0.006653594 8 7 0.037496381 -0.041296846 -0.012475748 9 8 -0.012665865 0.014871105 -0.002090643 10 8 -0.012774645 0.016278029 0.012783443 11 1 0.002544257 0.002090540 -0.000617825 12 1 -0.000961644 -0.001649904 0.001064111 13 1 0.000083220 0.000404196 -0.000075509 14 1 -0.000125635 -0.000126013 0.000289661 15 1 -0.000139007 0.000103118 -0.000588247 16 6 -0.002226761 -0.002292923 -0.001044142 17 1 0.001229078 -0.000955904 0.002123533 18 1 0.000686088 -0.000548600 0.000184224 19 1 -0.000639261 -0.000575459 0.000383182 20 6 -0.000740343 -0.002690749 -0.002157772 21 1 0.000434943 0.000157585 0.000026695 22 1 -0.000096111 0.000698318 0.000037928 23 1 0.000572997 -0.000349989 -0.000219162 24 1 0.000382109 0.000332647 -0.000400233 ------------------------------------------------------------------- Cartesian Forces: Max 0.041296846 RMS 0.008076741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014710224 RMS 0.003733560 Search for a local minimum. Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 6 DE= 4.85D-03 DEPred=-4.46D-03 R=-1.09D+00 Trust test=-1.09D+00 RLast= 7.54D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72590. Iteration 1 RMS(Cart)= 0.07287347 RMS(Int)= 0.00844030 Iteration 2 RMS(Cart)= 0.00901240 RMS(Int)= 0.00097257 Iteration 3 RMS(Cart)= 0.00021296 RMS(Int)= 0.00095060 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00095060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85967 -0.00053 0.00655 0.00000 0.00655 2.86621 R2 2.92491 0.00268 -0.00384 0.00000 -0.00384 2.92107 R3 2.93654 -0.00116 0.00055 0.00000 0.00055 2.93709 R4 2.07060 0.00051 -0.00253 0.00000 -0.00253 2.06807 R5 2.62380 -0.00013 0.00310 0.00000 0.00309 2.62690 R6 2.85249 -0.00231 -0.00357 0.00000 -0.00357 2.84892 R7 2.64804 -0.00003 0.00086 0.00000 0.00086 2.64890 R8 2.05152 0.00018 -0.00132 0.00000 -0.00132 2.05020 R9 2.67915 0.00161 -0.00480 0.00000 -0.00480 2.67435 R10 2.05545 0.00002 0.00006 0.00000 0.00006 2.05551 R11 2.56927 -0.00110 0.00249 0.00000 0.00250 2.57177 R12 2.04945 -0.00001 0.00012 0.00000 0.00012 2.04957 R13 2.82508 -0.00531 -0.00209 0.00000 -0.00208 2.82300 R14 2.04864 0.00114 -0.00180 0.00000 -0.00180 2.04684 R15 3.01407 -0.00130 -0.01937 0.00000 -0.01937 2.99469 R16 2.08392 0.00075 0.00159 0.00000 0.00159 2.08551 R17 2.31005 -0.00780 0.00346 0.00000 0.00346 2.31351 R18 2.31160 -0.01329 -0.01246 0.00000 -0.01246 2.29914 R19 2.06192 -0.00119 0.00000 0.00000 0.00000 2.06192 R20 2.06789 -0.00006 -0.00020 0.00000 -0.00020 2.06769 R21 2.06611 0.00028 0.00085 0.00000 0.00085 2.06696 R22 2.06931 0.00025 0.00031 0.00000 0.00031 2.06962 R23 2.06685 0.00007 -0.00004 0.00000 -0.00004 2.06681 R24 2.07051 -0.00052 0.00054 0.00000 0.00054 2.07105 A1 2.08717 -0.00758 0.00994 0.00000 0.00994 2.09711 A2 1.91282 0.00567 -0.00578 0.00000 -0.00578 1.90704 A3 1.80372 0.00100 -0.00379 0.00000 -0.00379 1.79993 A4 1.93330 0.00066 -0.00106 0.00000 -0.00106 1.93224 A5 1.83516 0.00171 -0.00061 0.00000 -0.00061 1.83454 A6 1.87456 -0.00127 0.00069 0.00000 0.00069 1.87525 A7 2.05509 0.00441 -0.01656 0.00000 -0.01656 2.03853 A8 2.17557 -0.00257 0.01778 0.00000 0.01778 2.19335 A9 2.02908 -0.00143 -0.00030 0.00000 -0.00029 2.02879 A10 2.14744 -0.00134 0.00457 0.00000 0.00458 2.15203 A11 2.07417 0.00007 -0.00139 0.00000 -0.00139 2.07277 A12 2.06139 0.00128 -0.00316 0.00000 -0.00317 2.05822 A13 2.14047 0.00038 -0.00491 0.00000 -0.00490 2.13557 A14 2.06419 0.00011 0.00228 0.00000 0.00227 2.06646 A15 2.07796 -0.00047 0.00260 0.00000 0.00259 2.08055 A16 2.06141 0.00032 0.00046 0.00000 0.00049 2.06190 A17 2.10387 -0.00023 0.00204 0.00000 0.00204 2.10592 A18 2.11759 -0.00010 -0.00228 0.00000 -0.00227 2.11532 A19 2.13394 -0.00232 0.00495 0.00000 0.00498 2.13892 A20 2.11735 0.00090 -0.00788 0.00000 -0.00789 2.10946 A21 2.03189 0.00142 0.00293 0.00000 0.00292 2.03481 A22 2.05083 0.00449 -0.00412 0.00000 -0.00411 2.04672 A23 2.00760 -0.00501 0.01255 0.00000 0.01266 2.02025 A24 1.86334 -0.00070 0.00873 0.00000 0.00886 1.87219 A25 1.89392 -0.00103 -0.02406 0.00000 -0.02410 1.86982 A26 1.86103 -0.00042 -0.01806 0.00000 -0.01814 1.84288 A27 1.75735 0.00279 0.02828 0.00000 0.02841 1.78576 A28 2.00069 0.00583 0.00801 0.00000 0.01412 2.01481 A29 2.01052 0.00399 0.01901 0.00000 0.02512 2.03564 A30 2.21311 -0.00008 0.01304 0.00000 0.01915 2.23225 A31 1.96676 -0.00060 -0.00153 0.00000 -0.00153 1.96524 A32 1.86063 0.00080 0.00101 0.00000 0.00101 1.86165 A33 1.95371 0.00000 0.00321 0.00000 0.00321 1.95692 A34 1.87689 0.00092 -0.00372 0.00000 -0.00372 1.87317 A35 1.91797 -0.00075 -0.00210 0.00000 -0.00210 1.91588 A36 1.88350 -0.00026 0.00314 0.00000 0.00314 1.88664 A37 1.96175 -0.00040 0.00014 0.00000 0.00014 1.96190 A38 1.89014 0.00096 0.00504 0.00000 0.00505 1.89519 A39 1.93976 -0.00052 -0.00030 0.00000 -0.00030 1.93946 A40 1.88128 -0.00041 0.00185 0.00000 0.00185 1.88313 A41 1.91080 0.00052 -0.00835 0.00000 -0.00835 1.90246 A42 1.87713 -0.00013 0.00191 0.00000 0.00191 1.87905 D1 1.84901 -0.00211 0.10145 0.00000 0.10145 1.95046 D2 -1.53276 -0.00019 0.10574 0.00000 0.10574 -1.42702 D3 -2.17539 -0.00234 0.10314 0.00000 0.10315 -2.07224 D4 0.72603 -0.00041 0.10743 0.00000 0.10744 0.83347 D5 -0.18129 -0.00091 0.09967 0.00000 0.09966 -0.08162 D6 2.72013 0.00102 0.10395 0.00000 0.10395 2.82408 D7 1.36214 0.00019 -0.05281 0.00000 -0.05281 1.30933 D8 -2.86605 0.00148 -0.05755 0.00000 -0.05755 -2.92360 D9 -0.81025 0.00166 -0.05134 0.00000 -0.05134 -0.86160 D10 -0.88740 -0.00177 -0.05251 0.00000 -0.05251 -0.93992 D11 1.16759 -0.00048 -0.05726 0.00000 -0.05725 1.11034 D12 -3.05980 -0.00030 -0.05104 0.00000 -0.05104 -3.11084 D13 -2.90722 -0.00154 -0.05247 0.00000 -0.05247 -2.95969 D14 -0.85222 -0.00025 -0.05722 0.00000 -0.05722 -0.90944 D15 1.20357 -0.00007 -0.05100 0.00000 -0.05101 1.15257 D16 0.88890 0.00267 0.00659 0.00000 0.00659 0.89549 D17 2.96530 0.00255 0.01231 0.00000 0.01231 2.97761 D18 -1.25961 0.00268 0.01758 0.00000 0.01758 -1.24203 D19 -3.05432 -0.00223 0.01429 0.00000 0.01429 -3.04003 D20 -0.97792 -0.00235 0.02000 0.00000 0.02000 -0.95792 D21 1.08035 -0.00222 0.02527 0.00000 0.02527 1.10563 D22 -1.05916 -0.00057 0.01340 0.00000 0.01340 -1.04575 D23 1.01725 -0.00069 0.01911 0.00000 0.01911 1.03636 D24 3.07552 -0.00056 0.02439 0.00000 0.02439 3.09991 D25 2.92569 0.00182 0.01838 0.00000 0.01838 2.94407 D26 -0.19455 0.00156 0.01719 0.00000 0.01719 -0.17736 D27 0.00406 0.00030 0.01171 0.00000 0.01170 0.01576 D28 -3.11618 0.00004 0.01052 0.00000 0.01051 -3.10567 D29 -2.86005 -0.00420 -0.00992 0.00000 -0.00991 -2.86995 D30 1.16022 -0.00195 0.01782 0.00000 0.01779 1.17801 D31 -0.77284 -0.00241 -0.02927 0.00000 -0.02925 -0.80209 D32 0.04459 -0.00157 -0.00767 0.00000 -0.00767 0.03692 D33 -2.21832 0.00068 0.02007 0.00000 0.02002 -2.19830 D34 2.13180 0.00023 -0.02702 0.00000 -0.02702 2.10478 D35 -0.07036 0.00084 0.00268 0.00000 0.00268 -0.06768 D36 3.10764 0.00001 0.00382 0.00000 0.00381 3.11145 D37 3.05003 0.00108 0.00387 0.00000 0.00387 3.05390 D38 -0.05515 0.00026 0.00501 0.00000 0.00500 -0.05014 D39 0.08173 -0.00029 -0.02185 0.00000 -0.02187 0.05986 D40 -3.08631 -0.00082 -0.00589 0.00000 -0.00592 -3.09223 D41 -3.09655 0.00056 -0.02302 0.00000 -0.02302 -3.11957 D42 0.01860 0.00002 -0.00705 0.00000 -0.00707 0.01153 D43 -0.02889 -0.00121 0.02532 0.00000 0.02529 -0.00361 D44 3.10870 -0.00138 0.02917 0.00000 0.02914 3.13784 D45 3.13936 -0.00067 0.00921 0.00000 0.00918 -3.13464 D46 -0.00623 -0.00084 0.01306 0.00000 0.01304 0.00680 D47 -0.03271 0.00214 -0.01123 0.00000 -0.01123 -0.04393 D48 2.28221 -0.00205 -0.02060 0.00000 -0.02062 2.26160 D49 -2.12113 0.00050 -0.00626 0.00000 -0.00630 -2.12743 D50 3.11271 0.00230 -0.01491 0.00000 -0.01490 3.09780 D51 -0.85556 -0.00189 -0.02428 0.00000 -0.02429 -0.87985 D52 1.02428 0.00066 -0.00994 0.00000 -0.00998 1.01430 D53 2.01738 0.01320 0.22946 0.00000 0.22947 2.24684 D54 -0.78795 -0.01346 -0.07621 0.00000 -0.07607 -0.86402 D55 -0.32020 0.01235 0.24714 0.00000 0.24711 -0.07309 D56 -3.12552 -0.01431 -0.05852 0.00000 -0.05843 3.09923 D57 -2.27035 0.01195 0.26355 0.00000 0.26339 -2.00697 D58 1.20751 -0.01471 -0.04211 0.00000 -0.04215 1.16536 Item Value Threshold Converged? Maximum Force 0.014710 0.000450 NO RMS Force 0.003734 0.000300 NO Maximum Displacement 0.272351 0.001800 NO RMS Displacement 0.074699 0.001200 NO Predicted change in Energy=-8.511028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015082 -0.069731 -0.021467 2 6 0 -0.057749 -0.205508 1.487421 3 6 0 1.147720 -0.170354 2.178774 4 6 0 1.232179 -0.052417 3.572983 5 6 0 0.089141 0.121681 4.389043 6 6 0 -1.134026 0.103461 3.792691 7 6 0 -1.308127 -0.087491 2.321344 8 7 0 -2.378911 -1.238847 2.123482 9 8 0 -2.770352 -1.775394 3.151927 10 8 0 -2.687334 -1.505709 0.977225 11 1 0 -1.853901 0.804660 1.969016 12 1 0 -2.038293 0.228935 4.375575 13 1 0 0.189802 0.255575 5.460615 14 1 0 2.217236 -0.061534 4.034212 15 1 0 2.073936 -0.217975 1.615830 16 6 0 -0.343974 -1.269678 -0.927329 17 1 0 -1.419126 -1.447845 -0.980669 18 1 0 -0.005688 -1.013698 -1.935922 19 1 0 0.168078 -2.185889 -0.619539 20 6 0 -0.763037 1.202212 -0.460047 21 1 0 -0.454594 2.093189 0.097158 22 1 0 -0.565143 1.383660 -1.520291 23 1 0 -1.843878 1.064167 -0.342413 24 1 0 1.077986 0.116961 -0.203230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516734 0.000000 3 C 2.476702 1.390093 0.000000 4 C 3.794957 2.457015 1.401735 0.000000 5 C 4.415283 2.923704 2.468028 1.415203 0.000000 6 C 3.987261 2.562832 2.808214 2.381490 1.360921 7 C 2.690718 1.507581 2.461376 2.832134 2.504294 8 N 3.420357 2.619190 3.685358 4.068002 3.615949 9 O 4.553939 3.548710 4.344476 4.377921 3.647746 10 O 3.219080 2.977506 4.234918 4.920630 4.690172 11 H 2.866999 2.116256 3.162970 3.582064 3.177799 12 H 4.862050 3.528843 3.890506 3.379245 2.130178 13 H 5.494505 4.007512 3.445215 2.178202 1.084586 14 H 4.614985 3.417957 2.144378 1.087728 2.165239 15 H 2.634691 2.135586 1.084920 2.136917 3.427170 16 C 1.545763 2.654317 3.616842 4.921260 5.512467 17 H 2.208216 3.080294 4.266469 5.450906 5.794142 18 H 2.134629 3.517834 4.355721 5.727513 6.426761 19 H 2.204365 2.900376 3.585057 4.822992 5.515161 20 C 1.554240 2.504344 3.535294 4.671222 5.040579 21 H 2.216504 2.715571 3.467587 4.419297 4.754237 22 H 2.166905 3.439365 4.362561 5.588750 6.077903 23 H 2.201014 2.854930 4.102448 5.102863 5.197261 24 H 1.094374 2.062081 2.400282 3.783153 4.697532 6 7 8 9 10 6 C 0.000000 7 C 1.493866 0.000000 8 N 2.477456 1.584724 0.000000 9 O 2.572594 2.382643 1.224258 0.000000 10 O 3.595698 2.391696 1.216652 2.192932 0.000000 11 H 2.082232 1.103603 2.115519 2.982590 2.648786 12 H 1.083141 2.202982 2.709673 2.459788 3.870274 13 H 2.134861 3.495212 4.468562 4.268183 5.610777 14 H 3.364003 3.919537 5.114834 5.347128 5.956980 15 H 3.890125 3.457329 4.596493 5.315288 4.973507 16 C 4.978784 3.589016 3.667338 4.773195 3.028923 17 H 5.027205 3.572978 3.255859 4.360212 2.333463 18 H 5.944594 4.547364 4.707615 5.840356 3.989953 19 H 5.138519 3.902723 3.861115 4.798629 3.341509 20 C 4.408023 3.113936 3.904414 5.093311 3.619601 21 H 4.251777 3.229688 4.348730 5.446126 4.325704 22 H 5.494571 4.180248 4.841939 6.055757 4.369180 23 H 4.304176 2.951093 3.416251 4.596942 3.009506 24 H 4.567336 3.479771 4.382001 5.444978 4.266634 11 12 13 14 15 11 H 0.000000 12 H 2.481327 0.000000 13 H 4.082828 2.478393 0.000000 14 H 4.646449 4.279068 2.499134 0.000000 15 H 4.074117 4.972560 4.307736 2.427670 0.000000 16 C 3.869312 5.765184 6.589169 5.712819 3.663336 17 H 3.736770 5.646618 6.854227 6.347756 4.522816 18 H 4.687308 6.746155 7.507199 6.441312 4.192010 19 H 4.442117 5.970813 6.552060 5.510837 3.535796 20 C 2.692282 5.094781 6.071101 5.538723 3.791387 21 H 2.668748 4.928326 5.706027 5.223208 3.747173 22 H 3.764492 6.185854 7.111650 6.378301 4.400594 23 H 2.325973 4.795291 6.202001 6.075747 4.563756 24 H 3.713158 5.539782 5.734738 4.391545 2.100732 16 17 18 19 20 16 C 0.000000 17 H 1.091118 0.000000 18 H 1.094177 1.760341 0.000000 19 H 1.093789 1.787272 1.771183 0.000000 20 C 2.550335 2.779263 2.768040 3.517335 0.000000 21 H 3.517199 3.825043 3.740011 4.383137 1.095196 22 H 2.727769 3.006310 2.496611 3.753751 1.093710 23 H 2.835255 2.626402 3.199333 3.832444 1.095953 24 H 2.114014 3.047719 2.335585 2.510849 2.152461 21 22 23 24 21 H 0.000000 22 H 1.769688 0.000000 23 H 1.783878 1.767663 0.000000 24 H 2.518832 2.457448 3.074713 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766878 -0.920419 -0.049298 2 6 0 0.261482 -0.750463 -0.122661 3 6 0 -0.469876 -1.836655 -0.589204 4 6 0 -1.866310 -1.919646 -0.500063 5 6 0 -2.643929 -0.931406 0.149159 6 6 0 -2.006952 0.166647 0.639717 7 6 0 -0.530312 0.359247 0.521082 8 7 0 -0.294962 1.808498 -0.075268 9 8 0 -1.308908 2.421099 -0.384204 10 8 0 0.861381 2.164901 -0.202116 11 1 0 -0.161288 0.467554 1.555504 12 1 0 -2.559442 0.951667 1.141407 13 1 0 -3.718474 -1.045804 0.241862 14 1 0 -2.360229 -2.794520 -0.916947 15 1 0 0.061831 -2.673727 -1.029259 16 6 0 2.686088 -0.117884 -0.998177 17 1 0 2.775649 0.930147 -0.708089 18 1 0 3.682402 -0.563579 -0.921121 19 1 0 2.362742 -0.186872 -2.040800 20 6 0 2.229298 -0.764024 1.426293 21 1 0 1.660716 -1.401424 2.111779 22 1 0 3.282046 -1.052672 1.494157 23 1 0 2.148111 0.277576 1.757338 24 1 0 1.912684 -1.968222 -0.329484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1559136 0.9085959 0.6012556 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.3690022757 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.004375 -0.000024 0.011953 Ang= 1.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 -0.013817 -0.000403 -0.032005 Ang= -4.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.968208149 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575285 0.004459635 0.001826281 2 6 0.004466740 0.001018496 -0.002540034 3 6 0.000185047 -0.002810738 0.000896099 4 6 0.000278721 -0.000477062 -0.002020948 5 6 -0.003243617 0.001229560 -0.000320956 6 6 0.000930216 -0.001452921 0.000900659 7 6 -0.000202135 0.007208354 0.007427612 8 7 0.000358610 -0.013774498 -0.001645717 9 8 0.001655023 0.006388980 -0.010922524 10 8 0.000428938 0.005815792 0.008714022 11 1 0.000001163 -0.000991095 -0.002906860 12 1 -0.001288327 -0.001905177 0.000590745 13 1 0.000158843 0.000595290 -0.000125283 14 1 -0.000108217 -0.000441232 0.000171761 15 1 0.000140808 -0.000297741 -0.000576336 16 6 -0.004440364 -0.002032767 -0.000403484 17 1 0.001182994 -0.001154319 0.001749130 18 1 0.001313542 -0.000546275 0.000228268 19 1 -0.000668631 -0.000055030 0.000530577 20 6 -0.002095502 -0.001416610 0.000233458 21 1 0.000514258 -0.000085029 -0.000057385 22 1 0.000208224 0.000158269 0.000092043 23 1 0.000233286 -0.000558281 -0.000701649 24 1 0.000565663 0.001124398 -0.001139478 ------------------------------------------------------------------- Cartesian Forces: Max 0.013774498 RMS 0.003144417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012505283 RMS 0.002507684 Search for a local minimum. Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00231 0.00235 0.00354 0.01816 Eigenvalues --- 0.01944 0.02109 0.02131 0.02143 0.02149 Eigenvalues --- 0.02156 0.02323 0.03199 0.04811 0.05020 Eigenvalues --- 0.05125 0.05288 0.05557 0.05708 0.05915 Eigenvalues --- 0.06008 0.07205 0.07986 0.15827 0.15977 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16083 0.17786 0.19756 Eigenvalues --- 0.20417 0.21764 0.22116 0.23197 0.24285 Eigenvalues --- 0.25108 0.28427 0.28502 0.29198 0.29850 Eigenvalues --- 0.33795 0.34053 0.34056 0.34068 0.34183 Eigenvalues --- 0.34190 0.34200 0.34940 0.35025 0.35145 Eigenvalues --- 0.35171 0.35195 0.39265 0.42122 0.44568 Eigenvalues --- 0.45826 0.46020 0.51737 0.77822 1.11540 Eigenvalues --- 2.89195 RFO step: Lambda=-5.30565230D-03 EMin= 1.80770919D-03 Quartic linear search produced a step of -0.00308. Iteration 1 RMS(Cart)= 0.14162123 RMS(Int)= 0.00729189 Iteration 2 RMS(Cart)= 0.01355411 RMS(Int)= 0.00027921 Iteration 3 RMS(Cart)= 0.00010214 RMS(Int)= 0.00027343 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86621 -0.00254 0.00001 -0.00398 -0.00397 2.86224 R2 2.92107 0.00232 0.00000 0.00804 0.00804 2.92910 R3 2.93709 -0.00086 0.00000 -0.00490 -0.00490 2.93219 R4 2.06807 0.00093 0.00000 0.00689 0.00689 2.07496 R5 2.62690 -0.00137 0.00000 -0.00482 -0.00469 2.62221 R6 2.84892 -0.00090 0.00000 0.01159 0.01166 2.86058 R7 2.64890 0.00005 0.00000 -0.00283 -0.00279 2.64611 R8 2.05020 0.00043 0.00000 0.00346 0.00345 2.05366 R9 2.67435 0.00315 -0.00001 0.01040 0.01030 2.68465 R10 2.05551 -0.00002 0.00000 -0.00025 -0.00025 2.05526 R11 2.57177 -0.00179 0.00000 -0.00794 -0.00805 2.56372 R12 2.04957 -0.00004 0.00000 -0.00011 -0.00011 2.04946 R13 2.82300 -0.00144 0.00000 -0.00577 -0.00581 2.81718 R14 2.04684 0.00117 0.00000 0.00673 0.00673 2.05357 R15 2.99469 -0.00003 -0.00002 0.02680 0.02678 3.02147 R16 2.08551 0.00013 0.00000 -0.00267 -0.00267 2.08283 R17 2.31351 -0.01251 0.00000 -0.02124 -0.02124 2.29227 R18 2.29914 -0.00959 -0.00001 0.00882 0.00880 2.30794 R19 2.06192 -0.00106 0.00000 -0.00282 -0.00282 2.05909 R20 2.06769 0.00007 0.00000 0.00126 0.00126 2.06896 R21 2.06696 -0.00012 0.00000 -0.00176 -0.00176 2.06521 R22 2.06962 0.00005 0.00000 -0.00038 -0.00038 2.06924 R23 2.06681 -0.00003 0.00000 0.00019 0.00019 2.06700 R24 2.07105 -0.00024 0.00000 -0.00137 -0.00137 2.06968 A1 2.09711 -0.00694 0.00001 -0.03417 -0.03406 2.06305 A2 1.90704 0.00371 -0.00001 0.01620 0.01576 1.92280 A3 1.79993 0.00169 0.00000 0.01901 0.01883 1.81877 A4 1.93224 0.00137 0.00000 -0.00585 -0.00590 1.92634 A5 1.83454 0.00161 0.00000 0.00177 0.00195 1.83650 A6 1.87525 -0.00115 0.00000 0.00856 0.00835 1.88360 A7 2.03853 0.00796 -0.00002 0.02858 0.02821 2.06674 A8 2.19335 -0.00824 0.00002 -0.01370 -0.01430 2.17905 A9 2.02879 0.00060 0.00000 -0.00381 -0.00419 2.02460 A10 2.15203 -0.00241 0.00001 -0.01063 -0.01059 2.14144 A11 2.07277 0.00075 0.00000 0.00113 0.00109 2.07387 A12 2.05822 0.00165 0.00000 0.00961 0.00959 2.06780 A13 2.13557 0.00118 -0.00001 0.01126 0.01103 2.14661 A14 2.06646 -0.00044 0.00000 -0.00429 -0.00424 2.06221 A15 2.08055 -0.00072 0.00000 -0.00642 -0.00637 2.07419 A16 2.06190 0.00041 0.00000 0.00195 0.00139 2.06330 A17 2.10592 -0.00035 0.00000 -0.00470 -0.00469 2.10123 A18 2.11532 -0.00007 0.00000 0.00242 0.00240 2.11771 A19 2.13892 -0.00241 0.00001 -0.01409 -0.01442 2.12450 A20 2.10946 0.00159 -0.00001 0.01612 0.01624 2.12570 A21 2.03481 0.00082 0.00000 -0.00202 -0.00189 2.03292 A22 2.04672 0.00270 0.00000 0.01576 0.01558 2.06230 A23 2.02025 -0.00710 0.00001 -0.01812 -0.01846 2.00179 A24 1.87219 0.00017 0.00001 -0.01076 -0.01210 1.86009 A25 1.86982 0.00400 -0.00003 0.01070 0.01106 1.88089 A26 1.84288 0.00085 -0.00002 0.04703 0.04702 1.88991 A27 1.78576 -0.00050 0.00003 -0.04770 -0.04822 1.73755 A28 2.01481 0.00283 -0.00001 0.01067 0.00993 2.02474 A29 2.03564 -0.00302 0.00000 0.01134 0.01061 2.04624 A30 2.23225 0.00033 0.00000 -0.01993 -0.02067 2.21158 A31 1.96524 0.00008 0.00000 -0.00242 -0.00248 1.96276 A32 1.86165 0.00040 0.00000 0.00796 0.00794 1.86959 A33 1.95692 -0.00060 0.00000 -0.00995 -0.00998 1.94694 A34 1.87317 0.00103 0.00000 0.01358 0.01353 1.88670 A35 1.91588 -0.00068 0.00000 -0.00233 -0.00239 1.91348 A36 1.88664 -0.00012 0.00000 -0.00557 -0.00555 1.88109 A37 1.96190 -0.00037 0.00000 -0.00358 -0.00361 1.95829 A38 1.89519 0.00000 0.00001 -0.00673 -0.00675 1.88843 A39 1.93946 -0.00027 0.00000 0.00037 0.00036 1.93982 A40 1.88313 -0.00002 0.00000 -0.00357 -0.00361 1.87952 A41 1.90246 0.00068 -0.00001 0.01681 0.01679 1.91924 A42 1.87905 -0.00002 0.00000 -0.00366 -0.00368 1.87537 D1 1.95046 -0.00178 0.00012 -0.21194 -0.21197 1.73849 D2 -1.42702 0.00016 0.00012 -0.15475 -0.15456 -1.58158 D3 -2.07224 -0.00236 0.00012 -0.23562 -0.23575 -2.30799 D4 0.83347 -0.00042 0.00012 -0.17843 -0.17834 0.65513 D5 -0.08162 -0.00132 0.00012 -0.20997 -0.20978 -0.29141 D6 2.82408 0.00062 0.00012 -0.15279 -0.15238 2.67171 D7 1.30933 -0.00060 -0.00006 0.05806 0.05811 1.36744 D8 -2.92360 0.00095 -0.00007 0.07820 0.07826 -2.84534 D9 -0.86160 0.00072 -0.00006 0.07083 0.07087 -0.79073 D10 -0.93992 -0.00097 -0.00006 0.07252 0.07231 -0.86760 D11 1.11034 0.00058 -0.00007 0.09266 0.09246 1.20280 D12 -3.11084 0.00034 -0.00006 0.08530 0.08507 -3.02577 D13 -2.95969 -0.00117 -0.00006 0.06433 0.06431 -2.89538 D14 -0.90944 0.00038 -0.00007 0.08447 0.08446 -0.82498 D15 1.15257 0.00015 -0.00006 0.07710 0.07706 1.22963 D16 0.89549 0.00282 0.00001 0.00526 0.00537 0.90086 D17 2.97761 0.00257 0.00001 -0.00585 -0.00572 2.97189 D18 -1.24203 0.00239 0.00002 -0.01427 -0.01414 -1.25618 D19 -3.04003 -0.00230 0.00002 -0.03255 -0.03262 -3.07265 D20 -0.95792 -0.00255 0.00002 -0.04365 -0.04370 -1.00162 D21 1.10563 -0.00272 0.00003 -0.05208 -0.05213 1.05350 D22 -1.04575 -0.00032 0.00002 -0.02870 -0.02872 -1.07448 D23 1.03636 -0.00057 0.00002 -0.03981 -0.03981 0.99655 D24 3.09991 -0.00075 0.00003 -0.04824 -0.04823 3.05167 D25 2.94407 0.00025 0.00002 0.01982 0.02045 2.96452 D26 -0.17736 0.00029 0.00002 0.01330 0.01394 -0.16342 D27 0.01576 -0.00015 0.00001 -0.02998 -0.03002 -0.01426 D28 -3.10567 -0.00011 0.00001 -0.03651 -0.03653 3.14099 D29 -2.86995 -0.00386 -0.00001 -0.05725 -0.05672 -2.92668 D30 1.17801 -0.00533 0.00002 -0.07079 -0.07014 1.10787 D31 -0.80209 -0.00093 -0.00003 0.00532 0.00553 -0.79656 D32 0.03692 -0.00104 -0.00001 0.00354 0.00338 0.04030 D33 -2.19830 -0.00251 0.00002 -0.01000 -0.01004 -2.20834 D34 2.10478 0.00189 -0.00003 0.06611 0.06564 2.17042 D35 -0.06768 0.00067 0.00000 0.01268 0.01301 -0.05468 D36 3.11145 0.00006 0.00000 -0.00434 -0.00410 3.10736 D37 3.05390 0.00061 0.00000 0.01907 0.01941 3.07331 D38 -0.05014 0.00001 0.00001 0.00204 0.00230 -0.04784 D39 0.05986 0.00031 -0.00003 0.03529 0.03545 0.09531 D40 -3.09223 -0.00062 -0.00001 -0.00042 -0.00023 -3.09246 D41 -3.11957 0.00093 -0.00003 0.05250 0.05271 -3.06685 D42 0.01153 0.00000 -0.00001 0.01679 0.01703 0.02856 D43 -0.00361 -0.00162 0.00003 -0.06202 -0.06186 -0.06547 D44 3.13784 -0.00194 0.00003 -0.07498 -0.07493 3.06291 D45 -3.13464 -0.00069 0.00001 -0.02606 -0.02578 3.12277 D46 0.00680 -0.00100 0.00002 -0.03902 -0.03884 -0.03204 D47 -0.04393 0.00205 -0.00001 0.04380 0.04403 0.00009 D48 2.26160 -0.00184 -0.00002 0.04221 0.04235 2.30394 D49 -2.12743 -0.00046 -0.00001 0.01275 0.01262 -2.11482 D50 3.09780 0.00235 -0.00002 0.05624 0.05643 -3.12895 D51 -0.87985 -0.00154 -0.00003 0.05465 0.05475 -0.82510 D52 1.01430 -0.00016 -0.00001 0.02519 0.02502 1.03932 D53 2.24684 0.00325 0.00027 -0.10565 -0.10579 2.14105 D54 -0.86402 -0.00107 -0.00009 -0.17143 -0.17191 -1.03593 D55 -0.07309 0.00185 0.00029 -0.12224 -0.12205 -0.19514 D56 3.09923 -0.00248 -0.00007 -0.18802 -0.18816 2.91107 D57 -2.00697 -0.00028 0.00031 -0.15820 -0.15742 -2.16439 D58 1.16536 -0.00461 -0.00005 -0.22399 -0.22354 0.94182 Item Value Threshold Converged? Maximum Force 0.012505 0.000450 NO RMS Force 0.002508 0.000300 NO Maximum Displacement 0.723652 0.001800 NO RMS Displacement 0.149713 0.001200 NO Predicted change in Energy=-4.010944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016967 -0.013262 -0.017415 2 6 0 -0.024931 -0.150114 1.490440 3 6 0 1.176666 -0.228596 2.179986 4 6 0 1.254395 -0.148346 3.575782 5 6 0 0.122014 0.084378 4.401504 6 6 0 -1.101461 0.122555 3.816540 7 6 0 -1.267954 0.010194 2.339345 8 7 0 -2.412765 -1.069991 2.058153 9 8 0 -2.767919 -1.729345 3.012371 10 8 0 -2.865426 -1.122769 0.925055 11 1 0 -1.779911 0.917350 1.979083 12 1 0 -2.012304 0.224441 4.400413 13 1 0 0.237143 0.184020 5.475289 14 1 0 2.231538 -0.251186 4.042133 15 1 0 2.098043 -0.344720 1.615538 16 6 0 -0.208121 -1.284711 -0.874911 17 1 0 -1.260604 -1.557544 -0.946495 18 1 0 0.154801 -1.061653 -1.883485 19 1 0 0.365999 -2.132873 -0.493667 20 6 0 -0.932869 1.123973 -0.477974 21 1 0 -0.751236 2.058975 0.062205 22 1 0 -0.750136 1.312695 -1.539773 23 1 0 -1.982376 0.829070 -0.372662 24 1 0 1.047472 0.299890 -0.231066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514632 0.000000 3 C 2.493961 1.387613 0.000000 4 C 3.802702 2.446493 1.400260 0.000000 5 C 4.421246 2.924188 2.478989 1.420656 0.000000 6 C 3.996066 2.577597 2.826921 2.383570 1.356662 7 C 2.684379 1.513751 2.461419 2.813566 2.487974 8 N 3.365748 2.621111 3.688741 4.074394 3.639913 9 O 4.458714 3.512011 4.301728 4.358439 3.683883 10 O 3.229156 3.055181 4.325842 4.994875 4.740010 11 H 2.842678 2.111446 3.177248 3.590566 3.190499 12 H 4.867406 3.543710 3.912169 3.389735 2.138909 13 H 5.500654 4.007412 3.451373 2.180228 1.084527 14 H 4.630428 3.407786 2.140293 1.087598 2.166066 15 H 2.665948 2.135542 1.086748 2.143096 3.442444 16 C 1.550015 2.629782 3.516449 4.820679 5.461131 17 H 2.209113 3.073499 4.181061 5.363026 5.762693 18 H 2.144839 3.499511 4.272000 5.643300 6.388704 19 H 2.200316 2.832109 3.381106 4.613894 5.379445 20 C 1.551647 2.514419 3.652990 4.778688 5.099298 21 H 2.211480 2.729001 3.665349 4.608692 4.846764 22 H 2.159672 3.442081 4.463715 5.685217 6.129289 23 H 2.198431 2.874290 4.196930 5.198292 5.270264 24 H 1.098021 2.077531 2.471672 3.838727 4.729019 6 7 8 9 10 6 C 0.000000 7 C 1.490789 0.000000 8 N 2.496720 1.598894 0.000000 9 O 2.617882 2.393503 1.213018 0.000000 10 O 3.608752 2.415727 1.221310 2.175851 0.000000 11 H 2.113821 1.102188 2.087170 3.008128 2.539961 12 H 1.086703 2.201808 2.705938 2.512945 3.823729 13 H 2.132390 3.482769 4.502375 4.330973 5.660235 14 H 3.361467 3.900545 5.116266 5.314126 6.037787 15 H 3.911468 3.461184 4.590133 5.248420 5.071307 16 C 4.978772 3.623736 3.675517 4.675599 3.213623 17 H 5.053174 3.640686 3.254703 4.239591 2.503434 18 H 5.955739 4.583162 4.704144 5.740863 4.124731 19 H 5.081170 3.910051 3.919571 4.719807 3.670857 20 C 4.412948 3.047961 3.665448 4.867374 3.278889 21 H 4.238799 3.106424 4.066315 5.207865 3.916351 22 H 5.498177 4.124584 4.624565 5.835020 4.059718 23 H 4.338732 2.921633 3.114567 4.315207 2.504700 24 H 4.586118 3.471618 4.369249 5.403229 4.321035 11 12 13 14 15 11 H 0.000000 12 H 2.529222 0.000000 13 H 4.102406 2.493392 0.000000 14 H 4.659761 4.285415 2.494184 0.000000 15 H 4.094327 4.997442 4.317429 2.432063 0.000000 16 C 3.932541 5.775955 6.533030 5.585467 3.521976 17 H 3.867013 5.685943 6.820235 6.228004 4.394936 18 H 4.751736 6.770358 7.463915 6.331085 4.066121 19 H 4.474739 5.930032 6.404143 5.253044 3.262854 20 C 2.607164 5.076711 6.139526 5.686467 3.965638 21 H 2.456808 4.876049 5.813246 5.483941 4.038438 22 H 3.687693 6.169535 7.173543 6.518725 4.562361 23 H 2.362095 4.811311 6.288154 6.197938 4.688341 24 H 3.641444 5.551443 5.764768 4.468325 2.220173 16 17 18 19 20 16 C 0.000000 17 H 1.089624 0.000000 18 H 1.094846 1.768397 0.000000 19 H 1.092859 1.783786 1.767402 0.000000 20 C 2.546483 2.741797 2.816993 3.506331 0.000000 21 H 3.514739 3.788950 3.787470 4.373648 1.094994 22 H 2.735386 2.975034 2.564094 3.769886 1.093812 23 H 2.805050 2.558548 3.228768 3.781880 1.095227 24 H 2.121794 3.047804 2.319730 2.540020 2.159127 21 22 23 24 21 H 0.000000 22 H 1.767276 0.000000 23 H 1.793734 1.764782 0.000000 24 H 2.532930 2.443334 3.078971 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671718 -1.065756 0.040606 2 6 0 0.179735 -0.817636 -0.040243 3 6 0 -0.638592 -1.849757 -0.476748 4 6 0 -2.035216 -1.795199 -0.391942 5 6 0 -2.732181 -0.710739 0.205092 6 6 0 -2.014843 0.366197 0.612728 7 6 0 -0.527037 0.396504 0.523475 8 7 0 -0.106716 1.785564 -0.147573 9 8 0 -1.007241 2.433085 -0.638678 10 8 0 1.070378 2.104545 -0.082001 11 1 0 -0.122963 0.553230 1.536876 12 1 0 -2.494617 1.256605 1.010110 13 1 0 -3.813240 -0.732882 0.288874 14 1 0 -2.606413 -2.632567 -0.786171 15 1 0 -0.179121 -2.743469 -0.890495 16 6 0 2.564391 -0.546438 -1.115244 17 1 0 2.756297 0.523809 -1.044361 18 1 0 3.523372 -1.069558 -1.041843 19 1 0 2.131811 -0.778070 -2.091750 20 6 0 2.221520 -0.579928 1.407828 21 1 0 1.653104 -0.986928 2.250602 22 1 0 3.253918 -0.928218 1.504133 23 1 0 2.237586 0.513888 1.461035 24 1 0 1.765205 -2.159308 0.008127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1658084 0.9082414 0.6081535 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 713.2935423898 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998396 0.038438 -0.004071 0.041369 Ang= 6.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.971179780 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005335717 0.009153476 0.002080421 2 6 0.000085153 -0.002674698 0.000349104 3 6 0.001420990 -0.002486887 0.000349263 4 6 0.000680843 0.000201975 -0.000412491 5 6 0.000772055 -0.000599701 0.000205290 6 6 -0.003404972 -0.000915040 -0.003392510 7 6 -0.001588800 0.002055220 -0.002599768 8 7 -0.007730442 -0.006387825 -0.012698832 9 8 0.003096010 0.000588394 0.003263149 10 8 0.009313098 0.004465284 0.008301610 11 1 0.001596626 0.001798098 0.001215725 12 1 0.001195961 -0.000398314 0.000060090 13 1 0.000259411 0.000030537 -0.000005697 14 1 -0.000002886 0.000186685 0.000394346 15 1 -0.000393192 0.000601744 0.000180254 16 6 0.000443070 -0.003304459 0.001548682 17 1 -0.001191482 -0.000858945 0.002093581 18 1 -0.000473046 -0.000081424 0.000708561 19 1 -0.000115016 -0.001340358 0.000000005 20 6 0.000727947 -0.002159914 -0.003495536 21 1 0.000055140 0.000525183 -0.000048384 22 1 -0.000125175 0.001102876 0.000023808 23 1 0.001293572 0.000478334 0.000460385 24 1 -0.000579149 0.000019758 0.001418946 ------------------------------------------------------------------- Cartesian Forces: Max 0.012698832 RMS 0.003084357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011345068 RMS 0.002669318 Search for a local minimum. Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.97D-03 DEPred=-4.01D-03 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-01 DXNew= 3.5676D-01 2.1376D+00 Trust test= 7.41D-01 RLast= 7.13D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00232 0.00261 0.00521 0.01716 Eigenvalues --- 0.01989 0.02109 0.02132 0.02145 0.02151 Eigenvalues --- 0.02159 0.02298 0.03470 0.04305 0.04956 Eigenvalues --- 0.05193 0.05208 0.05483 0.05784 0.05878 Eigenvalues --- 0.06181 0.06527 0.07627 0.15810 0.15947 Eigenvalues --- 0.15983 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16071 0.16107 0.17758 0.19329 Eigenvalues --- 0.20360 0.21800 0.22276 0.23414 0.24768 Eigenvalues --- 0.25420 0.28376 0.28497 0.29079 0.29884 Eigenvalues --- 0.33819 0.34054 0.34056 0.34086 0.34188 Eigenvalues --- 0.34196 0.34286 0.34939 0.35029 0.35146 Eigenvalues --- 0.35183 0.35268 0.39405 0.42100 0.44607 Eigenvalues --- 0.45890 0.46023 0.51685 0.79234 1.07766 Eigenvalues --- 2.86472 RFO step: Lambda=-1.90339399D-03 EMin= 2.25704362D-03 Quartic linear search produced a step of -0.02292. Iteration 1 RMS(Cart)= 0.05289730 RMS(Int)= 0.00244135 Iteration 2 RMS(Cart)= 0.00273490 RMS(Int)= 0.00011002 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00010978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 -0.00460 0.00009 -0.00643 -0.00634 2.85590 R2 2.92910 0.00236 -0.00018 0.00654 0.00635 2.93546 R3 2.93219 -0.00032 0.00011 -0.00213 -0.00202 2.93017 R4 2.07496 -0.00081 -0.00016 -0.00096 -0.00112 2.07384 R5 2.62221 0.00080 0.00011 0.00139 0.00151 2.62372 R6 2.86058 -0.00683 -0.00027 -0.00376 -0.00396 2.85662 R7 2.64611 -0.00012 0.00006 -0.00139 -0.00137 2.64474 R8 2.05366 -0.00049 -0.00008 -0.00070 -0.00078 2.05287 R9 2.68465 0.00085 -0.00024 0.00115 0.00085 2.68550 R10 2.05526 0.00015 0.00001 0.00029 0.00029 2.05555 R11 2.56372 0.00206 0.00018 0.00180 0.00197 2.56569 R12 2.04946 0.00002 0.00000 0.00005 0.00005 2.04951 R13 2.81718 -0.00316 0.00013 -0.00467 -0.00449 2.81269 R14 2.05357 -0.00101 -0.00015 -0.00188 -0.00203 2.05154 R15 3.02147 -0.00224 -0.00061 0.00357 0.00296 3.02443 R16 2.08283 0.00034 0.00006 0.00132 0.00138 2.08421 R17 2.29227 0.00134 0.00049 -0.00266 -0.00217 2.29010 R18 2.30794 -0.01135 -0.00020 -0.00905 -0.00926 2.29869 R19 2.05909 0.00123 0.00006 0.00171 0.00178 2.06087 R20 2.06896 -0.00082 -0.00003 -0.00172 -0.00175 2.06720 R21 2.06521 0.00098 0.00004 0.00225 0.00229 2.06750 R22 2.06924 0.00044 0.00001 0.00116 0.00117 2.07040 R23 2.06700 0.00015 0.00000 0.00035 0.00034 2.06735 R24 2.06968 -0.00132 0.00003 -0.00374 -0.00370 2.06597 A1 2.06305 -0.01061 0.00078 -0.03762 -0.03720 2.02585 A2 1.92280 0.00728 -0.00036 0.03885 0.03873 1.96153 A3 1.81877 0.00084 -0.00043 -0.01030 -0.01102 1.80774 A4 1.92634 0.00215 0.00014 0.00884 0.00928 1.93562 A5 1.83650 0.00313 -0.00004 0.00306 0.00266 1.83916 A6 1.88360 -0.00281 -0.00019 -0.00441 -0.00454 1.87906 A7 2.06674 0.00520 -0.00065 -0.00032 -0.00120 2.06554 A8 2.17905 -0.00727 0.00033 0.00074 0.00086 2.17990 A9 2.02460 0.00228 0.00010 0.00467 0.00477 2.02937 A10 2.14144 -0.00194 0.00024 -0.00286 -0.00262 2.13882 A11 2.07387 0.00091 -0.00003 -0.00037 -0.00045 2.07342 A12 2.06780 0.00102 -0.00022 0.00303 0.00276 2.07056 A13 2.14661 -0.00081 -0.00025 -0.00174 -0.00204 2.14457 A14 2.06221 0.00080 0.00010 0.00347 0.00358 2.06580 A15 2.07419 0.00002 0.00015 -0.00164 -0.00147 2.07272 A16 2.06330 0.00042 -0.00003 0.00188 0.00183 2.06513 A17 2.10123 -0.00051 0.00011 -0.00298 -0.00286 2.09837 A18 2.11771 0.00007 -0.00005 0.00085 0.00081 2.11852 A19 2.12450 -0.00139 0.00033 -0.00048 -0.00008 2.12443 A20 2.12570 -0.00002 -0.00037 -0.00389 -0.00431 2.12139 A21 2.03292 0.00141 0.00004 0.00429 0.00428 2.03720 A22 2.06230 0.00146 -0.00036 -0.00173 -0.00223 2.06007 A23 2.00179 -0.00731 0.00042 -0.01494 -0.01471 1.98708 A24 1.86009 0.00078 0.00028 0.00776 0.00813 1.86822 A25 1.88089 0.00385 -0.00025 -0.01128 -0.01181 1.86908 A26 1.88991 -0.00085 -0.00108 0.00240 0.00137 1.89127 A27 1.73755 0.00238 0.00111 0.02415 0.02538 1.76293 A28 2.02474 -0.00125 -0.00023 -0.00695 -0.00717 2.01757 A29 2.04624 -0.00708 -0.00024 -0.00315 -0.00338 2.04286 A30 2.21158 0.00838 0.00047 0.00977 0.01025 2.22183 A31 1.96276 -0.00159 0.00006 -0.01365 -0.01358 1.94917 A32 1.86959 0.00035 -0.00018 0.00445 0.00424 1.87383 A33 1.94694 0.00122 0.00023 0.00829 0.00850 1.95544 A34 1.88670 0.00094 -0.00031 0.00262 0.00232 1.88902 A35 1.91348 -0.00063 0.00005 -0.00322 -0.00315 1.91034 A36 1.88109 -0.00021 0.00013 0.00221 0.00228 1.88337 A37 1.95829 -0.00002 0.00008 -0.00292 -0.00284 1.95545 A38 1.88843 0.00136 0.00015 0.00870 0.00885 1.89728 A39 1.93982 -0.00032 -0.00001 -0.00109 -0.00111 1.93871 A40 1.87952 -0.00083 0.00008 -0.00630 -0.00621 1.87331 A41 1.91924 -0.00013 -0.00038 -0.00112 -0.00151 1.91773 A42 1.87537 -0.00005 0.00008 0.00300 0.00307 1.87844 D1 1.73849 -0.00088 0.00486 -0.04113 -0.03593 1.70256 D2 -1.58158 0.00088 0.00354 -0.00545 -0.00160 -1.58318 D3 -2.30799 -0.00014 0.00540 -0.02411 -0.01882 -2.32681 D4 0.65513 0.00162 0.00409 0.01157 0.01550 0.67063 D5 -0.29141 0.00037 0.00481 -0.01694 -0.01230 -0.30371 D6 2.67171 0.00214 0.00349 0.01874 0.02202 2.69373 D7 1.36744 0.00100 -0.00133 0.03457 0.03313 1.40057 D8 -2.84534 0.00146 -0.00179 0.03276 0.03085 -2.81450 D9 -0.79073 0.00209 -0.00162 0.04274 0.04103 -0.74970 D10 -0.86760 -0.00214 -0.00166 0.00345 0.00188 -0.86572 D11 1.20280 -0.00168 -0.00212 0.00165 -0.00040 1.20240 D12 -3.02577 -0.00105 -0.00195 0.01163 0.00978 -3.01599 D13 -2.89538 -0.00161 -0.00147 0.00266 0.00119 -2.89419 D14 -0.82498 -0.00115 -0.00194 0.00085 -0.00109 -0.82608 D15 1.22963 -0.00052 -0.00177 0.01083 0.00909 1.23872 D16 0.90086 0.00317 -0.00012 0.00617 0.00590 0.90676 D17 2.97189 0.00300 0.00013 0.00226 0.00222 2.97411 D18 -1.25618 0.00358 0.00032 0.01059 0.01076 -1.24542 D19 -3.07265 -0.00331 0.00075 -0.00490 -0.00395 -3.07660 D20 -1.00162 -0.00348 0.00100 -0.00881 -0.00763 -1.00925 D21 1.05350 -0.00290 0.00119 -0.00048 0.00091 1.05441 D22 -1.07448 -0.00002 0.00066 0.00093 0.00155 -1.07293 D23 0.99655 -0.00019 0.00091 -0.00299 -0.00212 0.99443 D24 3.05167 0.00040 0.00111 0.00534 0.00641 3.05808 D25 2.96452 0.00037 -0.00047 0.01446 0.01397 2.97849 D26 -0.16342 0.00090 -0.00032 0.03124 0.03087 -0.13255 D27 -0.01426 -0.00022 0.00069 -0.01773 -0.01708 -0.03133 D28 3.14099 0.00031 0.00084 -0.00096 -0.00017 3.14082 D29 -2.92668 -0.00288 0.00130 -0.03019 -0.02894 -2.95561 D30 1.10787 -0.00252 0.00161 0.00458 0.00611 1.11397 D31 -0.79656 -0.00236 -0.00013 -0.02185 -0.02199 -0.81855 D32 0.04030 -0.00085 -0.00008 0.00427 0.00421 0.04452 D33 -2.20834 -0.00050 0.00023 0.03904 0.03925 -2.16908 D34 2.17042 -0.00034 -0.00150 0.01261 0.01116 2.18158 D35 -0.05468 0.00088 -0.00030 0.01690 0.01657 -0.03811 D36 3.10736 0.00039 0.00009 0.01173 0.01180 3.11915 D37 3.07331 0.00034 -0.00044 0.00016 -0.00033 3.07298 D38 -0.04784 -0.00014 -0.00005 -0.00502 -0.00511 -0.05295 D39 0.09531 -0.00025 -0.00081 -0.00009 -0.00092 0.09439 D40 -3.09246 -0.00077 0.00001 -0.00595 -0.00595 -3.09841 D41 -3.06685 0.00024 -0.00121 0.00518 0.00393 -3.06293 D42 0.02856 -0.00028 -0.00039 -0.00069 -0.00110 0.02746 D43 -0.06547 -0.00098 0.00142 -0.01355 -0.01215 -0.07762 D44 3.06291 -0.00125 0.00172 -0.02133 -0.01961 3.04330 D45 3.12277 -0.00043 0.00059 -0.00753 -0.00697 3.11580 D46 -0.03204 -0.00070 0.00089 -0.01531 -0.01442 -0.04646 D47 0.00009 0.00152 -0.00101 0.01152 0.01050 0.01059 D48 2.30394 -0.00390 -0.00097 -0.02319 -0.02417 2.27978 D49 -2.11482 0.00014 -0.00029 0.00038 0.00007 -2.11475 D50 -3.12895 0.00179 -0.00129 0.01896 0.01767 -3.11128 D51 -0.82510 -0.00363 -0.00125 -0.01575 -0.01700 -0.84210 D52 1.03932 0.00041 -0.00057 0.00782 0.00724 1.04656 D53 2.14105 -0.00072 0.00242 -0.13597 -0.13338 2.00767 D54 -1.03593 0.00080 0.00394 -0.14485 -0.14074 -1.17667 D55 -0.19514 0.00005 0.00280 -0.10963 -0.10698 -0.30212 D56 2.91107 0.00156 0.00431 -0.11851 -0.11435 2.79673 D57 -2.16439 -0.00123 0.00361 -0.11879 -0.11520 -2.27959 D58 0.94182 0.00028 0.00512 -0.12767 -0.12256 0.81925 Item Value Threshold Converged? Maximum Force 0.011345 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.262216 0.001800 NO RMS Displacement 0.053044 0.001200 NO Predicted change in Energy=-1.039311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003517 0.017483 -0.014909 2 6 0 -0.035198 -0.117262 1.489854 3 6 0 1.168614 -0.223544 2.173393 4 6 0 1.250029 -0.160370 3.569130 5 6 0 0.117770 0.062207 4.398582 6 6 0 -1.107982 0.108462 3.816561 7 6 0 -1.276520 0.030579 2.339775 8 7 0 -2.393925 -1.078436 2.051746 9 8 0 -2.629160 -1.835174 2.968611 10 8 0 -2.941869 -1.042689 0.966325 11 1 0 -1.793694 0.943721 2.000467 12 1 0 -2.015083 0.185149 4.408062 13 1 0 0.235939 0.143178 5.473635 14 1 0 2.226328 -0.272814 4.035394 15 1 0 2.086596 -0.332193 1.602757 16 6 0 -0.212931 -1.291166 -0.823344 17 1 0 -1.269974 -1.549280 -0.896613 18 1 0 0.167784 -1.117270 -1.834024 19 1 0 0.339128 -2.133650 -0.396204 20 6 0 -0.925618 1.146563 -0.530832 21 1 0 -0.742339 2.096732 -0.017071 22 1 0 -0.725469 1.307168 -1.594301 23 1 0 -1.977674 0.866643 -0.430553 24 1 0 1.038755 0.318393 -0.220052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511279 0.000000 3 C 2.490825 1.388411 0.000000 4 C 3.798784 2.444802 1.399537 0.000000 5 C 4.415196 2.918272 2.477376 1.421106 0.000000 6 C 3.990472 2.572039 2.827210 2.386150 1.357703 7 C 2.680149 1.511656 2.463928 2.816244 2.486711 8 N 3.349601 2.608289 3.665695 4.052617 3.621784 9 O 4.389159 3.444791 4.201525 4.267751 3.631872 10 O 3.280561 3.095034 4.361660 5.012494 4.728909 11 H 2.854755 2.116299 3.188680 3.597773 3.190880 12 H 4.864723 3.539398 3.911101 3.388828 2.136415 13 H 5.494901 4.001483 3.449054 2.178913 1.084555 14 H 4.629267 3.408588 2.142017 1.087752 2.165677 15 H 2.660514 2.135638 1.086333 2.143826 3.442159 16 C 1.553376 2.600101 3.468273 4.765793 5.404581 17 H 2.203163 3.044761 4.138746 5.312471 5.706296 18 H 2.150309 3.476978 4.226085 5.592941 6.343425 19 H 2.210293 2.786244 3.307473 4.521886 5.278329 20 C 1.550578 2.544263 3.684540 4.821950 5.153989 21 H 2.208978 2.769953 3.719349 4.682401 4.937314 22 H 2.165454 3.466625 4.486218 5.719903 6.178643 23 H 2.195210 2.903316 4.227076 5.241211 5.325275 24 H 1.097429 2.065659 2.457465 3.825147 4.716527 6 7 8 9 10 6 C 0.000000 7 C 1.488411 0.000000 8 N 2.485347 1.600459 0.000000 9 O 2.609735 2.388745 1.211870 0.000000 10 O 3.579404 2.410738 1.216412 2.175999 0.000000 11 H 2.113304 1.102917 2.109983 3.059013 2.516661 12 H 1.085628 2.201631 2.700444 2.555545 3.769891 13 H 2.133829 3.481565 4.485293 4.289267 5.640975 14 H 3.363165 3.903474 5.092212 5.211022 6.059880 15 H 3.911576 3.461986 4.564376 5.134477 5.118135 16 C 4.928366 3.589367 3.614987 4.529132 3.272882 17 H 4.998835 3.601417 3.190263 4.107199 2.553900 18 H 5.921073 4.563350 4.654360 5.603890 4.185385 19 H 4.986841 3.844449 3.817789 4.496866 3.716398 20 C 4.473336 3.099828 3.711637 4.902949 3.331601 21 H 4.334011 3.179475 4.133937 5.285289 3.957394 22 H 5.555236 4.172564 4.665674 5.858201 4.122021 23 H 4.401043 2.977472 3.180944 4.390737 2.554699 24 H 4.576767 3.463531 4.346894 5.315922 4.370973 11 12 13 14 15 11 H 0.000000 12 H 2.533961 0.000000 13 H 4.101607 2.490845 0.000000 14 H 4.667061 4.282310 2.490629 0.000000 15 H 4.103995 4.996114 4.316782 2.437370 0.000000 16 C 3.932867 5.726681 6.473854 5.531217 3.477559 17 H 3.857773 5.630543 6.761084 6.178849 4.358292 18 H 4.774767 6.739795 7.415879 6.277004 4.013683 19 H 4.445579 5.830962 6.296794 5.163652 3.208542 20 C 2.683687 5.148196 6.197550 5.727112 3.976475 21 H 2.550538 4.985563 5.909421 5.554296 4.065266 22 H 3.767700 6.241025 7.227372 6.550032 4.562499 23 H 2.439191 4.886516 6.346884 6.238323 4.699984 24 H 3.653014 5.546452 5.752677 4.457429 2.200878 16 17 18 19 20 16 C 0.000000 17 H 1.090565 0.000000 18 H 1.093918 1.769892 0.000000 19 H 1.094074 1.783565 1.769099 0.000000 20 C 2.556562 2.742252 2.831745 3.518168 0.000000 21 H 3.522528 3.787532 3.802559 4.382858 1.095611 22 H 2.758334 2.990410 2.594854 3.795791 1.093993 23 H 2.815091 2.560222 3.241701 3.790845 1.093267 24 H 2.126349 3.045680 2.329083 2.555978 2.154348 21 22 23 24 21 H 0.000000 22 H 1.763902 0.000000 23 H 1.791687 1.765329 0.000000 24 H 2.525072 2.445143 3.073066 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665486 -1.067243 0.029925 2 6 0 0.176031 -0.815724 -0.017278 3 6 0 -0.650214 -1.833420 -0.474767 4 6 0 -2.045055 -1.771451 -0.378415 5 6 0 -2.728517 -0.686450 0.234115 6 6 0 -2.000676 0.382924 0.646478 7 6 0 -0.514822 0.398297 0.560632 8 7 0 -0.098465 1.775123 -0.141129 9 8 0 -0.983881 2.346449 -0.739673 10 8 0 1.046014 2.154285 0.020306 11 1 0 -0.109706 0.548216 1.575438 12 1 0 -2.476336 1.276900 1.037813 13 1 0 -3.809483 -0.701291 0.321020 14 1 0 -2.627864 -2.598304 -0.778229 15 1 0 -0.196773 -2.724840 -0.898890 16 6 0 2.487008 -0.530548 -1.174251 17 1 0 2.687587 0.537361 -1.081147 18 1 0 3.444481 -1.059592 -1.177944 19 1 0 1.990847 -0.726191 -2.129524 20 6 0 2.297487 -0.620923 1.373674 21 1 0 1.770479 -1.043462 2.236278 22 1 0 3.329367 -0.982148 1.413199 23 1 0 2.325095 0.469159 1.452365 24 1 0 1.744129 -2.160305 -0.028221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1701389 0.9068769 0.6145563 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 713.8571327165 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001682 -0.006824 0.001364 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.972578677 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001344721 0.007083561 0.000218431 2 6 -0.000025826 -0.001549002 0.001085328 3 6 0.000686480 -0.001354047 -0.000251907 4 6 0.000017002 0.000142819 -0.000033784 5 6 -0.000039337 -0.000732756 0.000230077 6 6 -0.000378974 -0.000625971 -0.001158229 7 6 -0.001292753 0.002275976 -0.002512766 8 7 -0.005661587 -0.000161111 -0.008515824 9 8 0.002428295 -0.002457712 0.003693290 10 8 0.006833183 0.002504043 0.002275019 11 1 0.000972246 -0.000066296 0.000543601 12 1 0.000264885 0.000466254 0.000229822 13 1 0.000042762 -0.000141124 0.000020862 14 1 -0.000006446 0.000286097 0.000112181 15 1 -0.000105956 0.000180346 0.000237688 16 6 -0.001089749 -0.002412606 0.001733357 17 1 -0.000979549 -0.001158710 0.001454164 18 1 -0.000455812 0.000006731 0.000185038 19 1 -0.000119188 -0.000224320 -0.000073603 20 6 0.000717409 -0.002430483 -0.000368053 21 1 -0.000167674 -0.000066750 0.000297155 22 1 0.000218411 -0.000162182 0.000161951 23 1 -0.000259938 0.000543537 0.000474705 24 1 -0.000253164 0.000053709 -0.000038504 ------------------------------------------------------------------- Cartesian Forces: Max 0.008515824 RMS 0.001992793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010269966 RMS 0.002309082 Search for a local minimum. Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.40D-03 DEPred=-1.04D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 6.0000D-01 9.9229D-01 Trust test= 1.35D+00 RLast= 3.31D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00232 0.00258 0.00505 0.01770 Eigenvalues --- 0.01985 0.02114 0.02129 0.02142 0.02151 Eigenvalues --- 0.02158 0.02331 0.03548 0.04568 0.04995 Eigenvalues --- 0.05096 0.05274 0.05448 0.05661 0.05734 Eigenvalues --- 0.05866 0.07068 0.07583 0.15224 0.15824 Eigenvalues --- 0.15976 0.15980 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16067 0.16182 0.16910 0.19447 Eigenvalues --- 0.20168 0.21821 0.22196 0.23244 0.24478 Eigenvalues --- 0.25714 0.28404 0.28897 0.29207 0.29909 Eigenvalues --- 0.33811 0.34046 0.34056 0.34139 0.34166 Eigenvalues --- 0.34196 0.34344 0.34958 0.35034 0.35146 Eigenvalues --- 0.35183 0.35579 0.39211 0.42058 0.44542 Eigenvalues --- 0.45919 0.46050 0.51025 0.77296 1.09062 Eigenvalues --- 2.55319 RFO step: Lambda=-1.62991377D-03 EMin= 1.60177074D-03 Quartic linear search produced a step of 0.82508. Iteration 1 RMS(Cart)= 0.08602944 RMS(Int)= 0.01543095 Iteration 2 RMS(Cart)= 0.01813746 RMS(Int)= 0.00079713 Iteration 3 RMS(Cart)= 0.00073647 RMS(Int)= 0.00027615 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00027615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85590 -0.00401 -0.00523 -0.00672 -0.01195 2.84396 R2 2.93546 0.00183 0.00524 0.00571 0.01095 2.94640 R3 2.93017 -0.00203 -0.00167 -0.01200 -0.01367 2.91650 R4 2.07384 -0.00022 -0.00092 -0.00029 -0.00121 2.07263 R5 2.62372 -0.00004 0.00124 0.00094 0.00222 2.62593 R6 2.85662 -0.00646 -0.00327 -0.00854 -0.01160 2.84502 R7 2.64474 0.00048 -0.00113 0.00003 -0.00127 2.64347 R8 2.05287 -0.00023 -0.00065 -0.00069 -0.00134 2.05153 R9 2.68550 0.00105 0.00070 0.00013 0.00062 2.68612 R10 2.05555 0.00001 0.00024 -0.00007 0.00017 2.05572 R11 2.56569 0.00081 0.00162 0.00084 0.00242 2.56810 R12 2.04951 0.00001 0.00004 0.00008 0.00012 2.04963 R13 2.81269 -0.00107 -0.00371 -0.00196 -0.00551 2.80718 R14 2.05154 -0.00006 -0.00168 0.00002 -0.00165 2.04989 R15 3.02443 -0.00197 0.00244 0.00174 0.00418 3.02861 R16 2.08421 -0.00068 0.00114 -0.00272 -0.00159 2.08262 R17 2.29010 0.00386 -0.00179 0.00844 0.00665 2.29675 R18 2.29869 -0.00503 -0.00764 -0.00280 -0.01043 2.28825 R19 2.06087 0.00112 0.00147 0.00428 0.00574 2.06661 R20 2.06720 -0.00033 -0.00145 -0.00081 -0.00226 2.06495 R21 2.06750 0.00008 0.00189 -0.00009 0.00180 2.06930 R22 2.07040 0.00006 0.00096 0.00014 0.00110 2.07150 R23 2.06735 -0.00014 0.00028 -0.00070 -0.00042 2.06693 R24 2.06597 0.00015 -0.00306 0.00100 -0.00206 2.06392 A1 2.02585 -0.00702 -0.03069 -0.03006 -0.06094 1.96491 A2 1.96153 0.00269 0.03196 0.00487 0.03678 1.99831 A3 1.80774 0.00188 -0.00909 0.01544 0.00562 1.81337 A4 1.93562 0.00239 0.00766 -0.00072 0.00753 1.94315 A5 1.83916 0.00169 0.00220 0.00668 0.00841 1.84757 A6 1.87906 -0.00145 -0.00374 0.00828 0.00425 1.88331 A7 2.06554 0.00781 -0.00099 0.00862 0.00709 2.07263 A8 2.17990 -0.01027 0.00071 -0.01451 -0.01439 2.16552 A9 2.02937 0.00259 0.00394 0.00695 0.01106 2.04043 A10 2.13882 -0.00226 -0.00216 -0.00399 -0.00614 2.13267 A11 2.07342 0.00127 -0.00037 0.00251 0.00201 2.07542 A12 2.07056 0.00099 0.00227 0.00135 0.00349 2.07405 A13 2.14457 -0.00019 -0.00168 -0.00077 -0.00261 2.14195 A14 2.06580 0.00024 0.00296 0.00183 0.00486 2.07066 A15 2.07272 -0.00005 -0.00121 -0.00108 -0.00222 2.07050 A16 2.06513 0.00013 0.00151 0.00034 0.00180 2.06692 A17 2.09837 -0.00015 -0.00236 -0.00078 -0.00312 2.09524 A18 2.11852 0.00001 0.00067 0.00080 0.00149 2.12001 A19 2.12443 -0.00124 -0.00006 0.00198 0.00223 2.12666 A20 2.12139 0.00025 -0.00355 -0.00499 -0.00871 2.11267 A21 2.03720 0.00099 0.00353 0.00300 0.00636 2.04356 A22 2.06007 0.00099 -0.00184 -0.00356 -0.00599 2.05408 A23 1.98708 -0.00776 -0.01214 -0.01774 -0.03059 1.95649 A24 1.86822 0.00093 0.00670 0.00785 0.01487 1.88309 A25 1.86908 0.00543 -0.00975 -0.00464 -0.01542 1.85366 A26 1.89127 -0.00047 0.00113 0.00158 0.00275 1.89402 A27 1.76293 0.00103 0.02094 0.02167 0.04305 1.80598 A28 2.01757 0.00009 -0.00591 -0.00689 -0.01365 2.00392 A29 2.04286 -0.00596 -0.00279 -0.00092 -0.00455 2.03831 A30 2.22183 0.00599 0.00846 0.01111 0.01872 2.24056 A31 1.94917 -0.00026 -0.01121 -0.00743 -0.01860 1.93057 A32 1.87383 0.00032 0.00350 0.00304 0.00644 1.88028 A33 1.95544 0.00015 0.00701 0.00566 0.01262 1.96806 A34 1.88902 0.00040 0.00191 -0.00487 -0.00296 1.88606 A35 1.91034 -0.00055 -0.00260 0.00138 -0.00115 1.90918 A36 1.88337 -0.00001 0.00188 0.00218 0.00388 1.88725 A37 1.95545 -0.00026 -0.00234 -0.00501 -0.00734 1.94810 A38 1.89728 -0.00033 0.00730 -0.00187 0.00540 1.90268 A39 1.93871 0.00059 -0.00091 0.00645 0.00549 1.94420 A40 1.87331 0.00026 -0.00512 0.00245 -0.00265 1.87066 A41 1.91773 -0.00043 -0.00124 -0.00668 -0.00793 1.90980 A42 1.87844 0.00017 0.00253 0.00499 0.00744 1.88587 D1 1.70256 -0.00025 -0.02964 -0.07571 -0.10473 1.59783 D2 -1.58318 0.00113 -0.00132 -0.06604 -0.06688 -1.65006 D3 -2.32681 -0.00072 -0.01553 -0.09999 -0.11585 -2.44266 D4 0.67063 0.00067 0.01279 -0.09031 -0.07800 0.59263 D5 -0.30371 -0.00008 -0.01015 -0.07906 -0.08928 -0.39299 D6 2.69373 0.00131 0.01817 -0.06939 -0.05143 2.64231 D7 1.40057 -0.00088 0.02734 -0.01626 0.01106 1.41164 D8 -2.81450 -0.00035 0.02545 -0.02454 0.00086 -2.81364 D9 -0.74970 -0.00008 0.03385 -0.01673 0.01719 -0.73250 D10 -0.86572 -0.00067 0.00155 0.00468 0.00618 -0.85954 D11 1.20240 -0.00013 -0.00033 -0.00361 -0.00402 1.19837 D12 -3.01599 0.00014 0.00807 0.00421 0.01231 -3.00368 D13 -2.89419 -0.00109 0.00098 -0.00848 -0.00748 -2.90167 D14 -0.82608 -0.00056 -0.00090 -0.01676 -0.01768 -0.84376 D15 1.23872 -0.00029 0.00750 -0.00895 -0.00135 1.23737 D16 0.90676 0.00267 0.00487 0.03449 0.03933 0.94609 D17 2.97411 0.00263 0.00184 0.03330 0.03507 3.00918 D18 -1.24542 0.00297 0.00888 0.04207 0.05093 -1.19449 D19 -3.07660 -0.00262 -0.00326 -0.00378 -0.00689 -3.08350 D20 -1.00925 -0.00266 -0.00629 -0.00498 -0.01116 -1.02040 D21 1.05441 -0.00231 0.00075 0.00380 0.00470 1.05911 D22 -1.07293 -0.00016 0.00128 0.00851 0.00969 -1.06323 D23 0.99443 -0.00020 -0.00175 0.00731 0.00543 0.99986 D24 3.05808 0.00015 0.00529 0.01608 0.02129 3.07938 D25 2.97849 0.00006 0.01152 0.00855 0.02031 2.99880 D26 -0.13255 0.00038 0.02547 0.01375 0.03941 -0.09314 D27 -0.03133 -0.00009 -0.01409 0.00151 -0.01275 -0.04408 D28 3.14082 0.00023 -0.00014 0.00671 0.00635 -3.13602 D29 -2.95561 -0.00254 -0.02388 -0.01357 -0.03727 -2.99289 D30 1.11397 -0.00378 0.00504 0.01437 0.01923 1.13321 D31 -0.81855 -0.00171 -0.01815 -0.00748 -0.02551 -0.84406 D32 0.04452 -0.00076 0.00348 -0.00390 -0.00031 0.04421 D33 -2.16908 -0.00200 0.03239 0.02403 0.05620 -2.11289 D34 2.18158 0.00007 0.00920 0.00219 0.01146 2.19303 D35 -0.03811 0.00063 0.01367 0.00649 0.02017 -0.01794 D36 3.11915 0.00030 0.00973 0.00794 0.01764 3.13679 D37 3.07298 0.00031 -0.00028 0.00133 0.00106 3.07403 D38 -0.05295 -0.00002 -0.00421 0.00277 -0.00147 -0.05442 D39 0.09439 -0.00023 -0.00076 -0.01217 -0.01297 0.08142 D40 -3.09841 -0.00066 -0.00491 -0.00432 -0.00927 -3.10768 D41 -3.06293 0.00010 0.00324 -0.01359 -0.01038 -3.07331 D42 0.02746 -0.00033 -0.00091 -0.00574 -0.00668 0.02078 D43 -0.07762 -0.00072 -0.01003 0.00927 -0.00083 -0.07845 D44 3.04330 -0.00089 -0.01618 0.00935 -0.00683 3.03648 D45 3.11580 -0.00028 -0.00575 0.00137 -0.00444 3.11136 D46 -0.04646 -0.00045 -0.01190 0.00145 -0.01044 -0.05690 D47 0.01059 0.00125 0.00866 -0.00154 0.00713 0.01772 D48 2.27978 -0.00372 -0.01994 -0.03410 -0.05402 2.22575 D49 -2.11475 -0.00031 0.00006 -0.01083 -0.01082 -2.12557 D50 -3.11128 0.00143 0.01458 -0.00153 0.01307 -3.09822 D51 -0.84210 -0.00354 -0.01402 -0.03409 -0.04808 -0.89018 D52 1.04656 -0.00013 0.00597 -0.01081 -0.00488 1.04169 D53 2.00767 -0.00087 -0.11005 -0.19992 -0.30934 1.69834 D54 -1.17667 0.00199 -0.11612 -0.12329 -0.23880 -1.41547 D55 -0.30212 -0.00063 -0.08827 -0.17645 -0.26524 -0.56735 D56 2.79673 0.00223 -0.09434 -0.09981 -0.19470 2.60203 D57 -2.27959 -0.00241 -0.09505 -0.18565 -0.28078 -2.56037 D58 0.81925 0.00046 -0.10112 -0.10902 -0.21024 0.60902 Item Value Threshold Converged? Maximum Force 0.010270 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.471416 0.001800 NO RMS Displacement 0.095878 0.001200 NO Predicted change in Energy=-1.433669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005889 0.068905 -0.009338 2 6 0 -0.036862 -0.070330 1.488844 3 6 0 1.161682 -0.251629 2.168232 4 6 0 1.238727 -0.221711 3.564652 5 6 0 0.107472 0.016299 4.391748 6 6 0 -1.112418 0.127010 3.803154 7 6 0 -1.275378 0.104319 2.326797 8 7 0 -2.377035 -1.017300 2.015551 9 8 0 -2.379697 -1.957352 2.785916 10 8 0 -3.073347 -0.842542 1.040426 11 1 0 -1.766375 1.040213 2.014391 12 1 0 -2.015235 0.211670 4.398505 13 1 0 0.222387 0.061405 5.469319 14 1 0 2.206655 -0.375129 4.036857 15 1 0 2.075863 -0.375569 1.595965 16 6 0 -0.171238 -1.297862 -0.741197 17 1 0 -1.225549 -1.584633 -0.787692 18 1 0 0.191507 -1.173497 -1.764424 19 1 0 0.403935 -2.102431 -0.271169 20 6 0 -0.975365 1.128895 -0.573655 21 1 0 -0.822777 2.107058 -0.102963 22 1 0 -0.785174 1.252060 -1.643698 23 1 0 -2.016476 0.823748 -0.447865 24 1 0 1.017611 0.400834 -0.221968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504957 0.000000 3 C 2.491541 1.389584 0.000000 4 C 3.795646 2.441111 1.398864 0.000000 5 C 4.402860 2.907780 2.475311 1.421434 0.000000 6 C 3.970249 2.559647 2.826281 2.388801 1.358981 7 C 2.659019 1.505520 2.468016 2.821224 2.486774 8 N 3.301870 2.578872 3.623821 4.013279 3.589904 9 O 4.189764 3.275992 3.978993 4.088016 3.558090 10 O 3.367794 3.165065 4.422284 5.034991 4.699635 11 H 2.852758 2.121491 3.204067 3.609211 3.195549 12 H 4.846332 3.529817 3.909164 3.386946 2.131689 13 H 5.483415 3.991082 3.446365 2.177350 1.084619 14 H 4.632948 3.408612 2.144523 1.087841 2.164656 15 H 2.666129 2.137347 1.085624 2.144808 3.441589 16 C 1.559169 2.549112 3.366906 4.656870 5.305828 17 H 2.197178 2.981394 4.026569 5.183928 5.582699 18 H 2.159365 3.442802 4.154139 5.513767 6.270657 19 H 2.225131 2.724221 3.154413 4.352873 5.130273 20 C 1.543346 2.563753 3.740423 4.883843 5.202464 21 H 2.197758 2.809365 3.828813 4.808780 5.043715 22 H 2.162933 3.481596 4.536755 5.778849 6.224993 23 H 2.191930 2.910171 4.254538 5.271587 5.346493 24 H 1.096787 2.064168 2.481839 3.843820 4.718326 6 7 8 9 10 6 C 0.000000 7 C 1.485497 0.000000 8 N 2.470673 1.602669 0.000000 9 O 2.642978 2.383442 1.215387 0.000000 10 O 3.523910 2.404992 1.210892 2.184190 0.000000 11 H 2.112173 1.102077 2.146221 3.155441 2.490291 12 H 1.084753 2.202473 2.705501 2.727257 3.675276 13 H 2.135910 3.481463 4.455234 4.248161 5.594110 14 H 3.364967 3.908801 5.050571 5.010281 6.088965 15 H 3.910167 3.463413 4.518426 4.875453 5.200102 16 C 4.854606 3.549340 3.541738 4.213400 3.435656 17 H 4.900856 3.543315 3.083174 3.773811 2.703161 18 H 5.864254 4.530194 4.572748 5.284990 4.316943 19 H 4.885677 3.799903 3.760371 4.137079 3.924168 20 C 4.492106 3.090693 3.643462 4.773236 3.300508 21 H 4.388876 3.181123 4.082332 5.223892 3.882338 22 H 5.571448 4.162024 4.590656 5.697746 4.102148 23 H 4.401583 2.960668 3.096430 4.280629 2.471540 24 H 4.562194 3.441210 4.305952 5.113718 4.458202 11 12 13 14 15 11 H 0.000000 12 H 2.536221 0.000000 13 H 4.104847 2.485191 0.000000 14 H 4.677449 4.277789 2.485926 0.000000 15 H 4.116104 4.993613 4.316155 2.444394 0.000000 16 C 3.950230 5.665293 6.369697 5.416235 3.370818 17 H 3.877368 5.544993 6.629943 6.043111 4.247703 18 H 4.797214 6.691046 7.338459 6.192986 3.934425 19 H 4.450870 5.745720 6.137454 4.979202 3.043613 20 C 2.707682 5.161880 6.252333 5.800358 4.034929 21 H 2.551807 5.027690 6.027220 5.698843 4.177548 22 H 3.793316 6.253294 7.282022 6.623254 4.618455 23 H 2.484374 4.884869 6.372342 6.275737 4.728937 24 H 3.627766 5.530164 5.756591 4.489268 2.242226 16 17 18 19 20 16 C 0.000000 17 H 1.093604 0.000000 18 H 1.092724 1.769487 0.000000 19 H 1.095026 1.786093 1.771399 0.000000 20 C 2.561999 2.733430 2.842628 3.526391 0.000000 21 H 3.524958 3.776197 3.814613 4.387814 1.096193 22 H 2.773721 2.995581 2.617596 3.814502 1.093771 23 H 2.827043 2.557606 3.255381 3.801596 1.092177 24 H 2.137412 3.048588 2.353750 2.577858 2.150747 21 22 23 24 21 H 0.000000 22 H 1.762470 0.000000 23 H 1.786271 1.769060 0.000000 24 H 2.512448 2.448661 3.071738 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604733 -1.131941 0.067028 2 6 0 0.132049 -0.822870 0.043108 3 6 0 -0.746585 -1.791064 -0.427580 4 6 0 -2.134682 -1.649660 -0.327528 5 6 0 -2.750402 -0.521161 0.278982 6 6 0 -1.958751 0.502343 0.694384 7 6 0 -0.477006 0.427050 0.620466 8 7 0 -0.000398 1.744787 -0.157327 9 8 0 -0.775103 2.145919 -1.003548 10 8 0 1.082940 2.194303 0.143631 11 1 0 -0.068441 0.565537 1.634601 12 1 0 -2.388225 1.423513 1.073445 13 1 0 -3.830713 -0.470781 0.361370 14 1 0 -2.769071 -2.441706 -0.719463 15 1 0 -0.342489 -2.707743 -0.845893 16 6 0 2.330144 -0.691992 -1.241112 17 1 0 2.552427 0.378505 -1.216724 18 1 0 3.277664 -1.233656 -1.294519 19 1 0 1.754138 -0.923193 -2.143246 20 6 0 2.345945 -0.619022 1.319798 21 1 0 1.873171 -0.974638 2.242652 22 1 0 3.369259 -1.005150 1.311475 23 1 0 2.395949 0.471913 1.334382 24 1 0 1.643760 -2.227986 0.077269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1909442 0.9081361 0.6350567 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.7903590517 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 5.99D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.017553 -0.007182 0.022542 Ang= 3.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.973982128 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347847 0.002468433 -0.000537448 2 6 0.002327165 0.000292995 0.001389694 3 6 -0.000679453 -0.000198501 -0.000632229 4 6 -0.000452955 0.000039811 0.000003688 5 6 -0.001376398 -0.000621198 -0.000165976 6 6 0.002538308 -0.000377381 0.002615042 7 6 -0.002146792 0.002755118 0.001159486 8 7 0.004752054 -0.002985309 -0.004262179 9 8 -0.000412054 0.001154927 0.000135860 10 8 -0.000688018 0.001447058 -0.000453508 11 1 -0.000292419 -0.002009411 -0.000672696 12 1 -0.001093034 0.001124585 0.000248188 13 1 -0.000257596 -0.000313755 0.000006991 14 1 0.000076823 0.000289431 -0.000276198 15 1 0.000287071 -0.000276639 -0.000105510 16 6 -0.003164778 -0.001215759 0.000737390 17 1 0.000334538 -0.001450202 0.001148284 18 1 -0.000098626 0.000083034 -0.000494181 19 1 -0.000190745 0.000883581 -0.000135487 20 6 0.000399395 -0.000694183 0.001192027 21 1 -0.000103116 -0.000112081 0.000146856 22 1 -0.000044342 -0.000574820 0.000108050 23 1 -0.000579866 0.000525231 -0.000398309 24 1 0.000516991 -0.000234966 -0.000757833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752054 RMS 0.001326326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008199726 RMS 0.001614038 Search for a local minimum. Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.40D-03 DEPred=-1.43D-03 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-01 DXNew= 1.0091D+00 2.0410D+00 Trust test= 9.79D-01 RLast= 6.80D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 -1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00232 0.00263 0.00676 0.01778 Eigenvalues --- 0.01937 0.02119 0.02127 0.02139 0.02150 Eigenvalues --- 0.02157 0.02304 0.03380 0.04494 0.04933 Eigenvalues --- 0.05265 0.05283 0.05624 0.05709 0.05866 Eigenvalues --- 0.06307 0.07034 0.07506 0.14770 0.15825 Eigenvalues --- 0.15967 0.15982 0.15997 0.15999 0.16000 Eigenvalues --- 0.16027 0.16083 0.16230 0.16915 0.19156 Eigenvalues --- 0.20094 0.21672 0.22084 0.23110 0.24359 Eigenvalues --- 0.26694 0.28362 0.28858 0.29168 0.30136 Eigenvalues --- 0.33837 0.34049 0.34072 0.34144 0.34159 Eigenvalues --- 0.34207 0.34374 0.34934 0.35037 0.35146 Eigenvalues --- 0.35184 0.35945 0.39312 0.42028 0.44648 Eigenvalues --- 0.45971 0.46206 0.51734 0.78342 1.09428 Eigenvalues --- 2.26291 RFO step: Lambda=-1.42180167D-03 EMin= 1.22613443D-03 Quartic linear search produced a step of 0.32575. Iteration 1 RMS(Cart)= 0.08024352 RMS(Int)= 0.01052690 Iteration 2 RMS(Cart)= 0.01250611 RMS(Int)= 0.00035371 Iteration 3 RMS(Cart)= 0.00028775 RMS(Int)= 0.00022801 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84396 -0.00109 -0.00389 0.00176 -0.00213 2.84183 R2 2.94640 0.00122 0.00357 0.00602 0.00958 2.95599 R3 2.91650 -0.00076 -0.00445 -0.00859 -0.01304 2.90346 R4 2.07263 0.00056 -0.00040 0.00240 0.00200 2.07463 R5 2.62593 -0.00142 0.00072 -0.00140 -0.00064 2.62529 R6 2.84502 -0.00310 -0.00378 0.00244 -0.00112 2.84390 R7 2.64347 0.00089 -0.00041 -0.00059 -0.00119 2.64228 R8 2.05153 0.00033 -0.00044 0.00108 0.00065 2.05218 R9 2.68612 0.00153 0.00020 0.00264 0.00261 2.68873 R10 2.05572 -0.00009 0.00005 -0.00028 -0.00022 2.05550 R11 2.56810 -0.00110 0.00079 -0.00443 -0.00369 2.56441 R12 2.04963 -0.00003 0.00004 -0.00006 -0.00002 2.04961 R13 2.80718 0.00155 -0.00179 0.00081 -0.00080 2.80638 R14 2.04989 0.00113 -0.00054 0.00393 0.00339 2.05328 R15 3.02861 -0.00135 0.00136 0.00583 0.00719 3.03579 R16 2.08262 -0.00139 -0.00052 -0.00534 -0.00585 2.07677 R17 2.29675 -0.00081 0.00217 -0.00167 0.00049 2.29724 R18 2.28825 0.00097 -0.00340 -0.00424 -0.00764 2.28062 R19 2.06661 0.00001 0.00187 0.00235 0.00422 2.07083 R20 2.06495 0.00044 -0.00073 0.00109 0.00035 2.06530 R21 2.06930 -0.00081 0.00059 -0.00219 -0.00161 2.06769 R22 2.07150 -0.00005 0.00036 0.00023 0.00059 2.07209 R23 2.06693 -0.00018 -0.00014 -0.00059 -0.00073 2.06620 R24 2.06392 0.00036 -0.00067 -0.00027 -0.00094 2.06297 A1 1.96491 -0.00309 -0.01985 -0.02568 -0.04534 1.91957 A2 1.99831 0.00031 0.01198 0.00832 0.01969 2.01800 A3 1.81337 0.00161 0.00183 0.01604 0.01752 1.83089 A4 1.94315 0.00127 0.00245 -0.00467 -0.00208 1.94107 A5 1.84757 0.00076 0.00274 0.00415 0.00702 1.85459 A6 1.88331 -0.00069 0.00138 0.00480 0.00577 1.88908 A7 2.07263 0.00684 0.00231 0.00592 0.00758 2.08021 A8 2.16552 -0.00820 -0.00469 -0.00423 -0.00960 2.15592 A9 2.04043 0.00145 0.00360 0.00161 0.00534 2.04578 A10 2.13267 -0.00176 -0.00200 -0.00466 -0.00657 2.12610 A11 2.07542 0.00095 0.00065 0.00193 0.00249 2.07792 A12 2.07405 0.00081 0.00114 0.00267 0.00372 2.07777 A13 2.14195 0.00076 -0.00085 0.00369 0.00268 2.14463 A14 2.07066 -0.00064 0.00158 -0.00199 -0.00033 2.07033 A15 2.07050 -0.00013 -0.00072 -0.00169 -0.00233 2.06817 A16 2.06692 -0.00009 0.00059 0.00020 0.00075 2.06767 A17 2.09524 0.00024 -0.00102 -0.00038 -0.00138 2.09386 A18 2.12001 -0.00017 0.00048 0.00013 0.00063 2.12064 A19 2.12666 -0.00140 0.00073 -0.00166 -0.00058 2.12608 A20 2.11267 0.00112 -0.00284 0.00233 -0.00070 2.11197 A21 2.04356 0.00028 0.00207 -0.00080 0.00108 2.04464 A22 2.05408 0.00103 -0.00195 0.00072 -0.00180 2.05228 A23 1.95649 -0.00654 -0.00996 -0.01771 -0.02830 1.92819 A24 1.88309 0.00083 0.00484 0.00701 0.01193 1.89502 A25 1.85366 0.00482 -0.00502 -0.01336 -0.01917 1.83450 A26 1.89402 -0.00002 0.00090 0.01896 0.01976 1.91378 A27 1.80598 -0.00017 0.01402 0.00623 0.02068 1.82666 A28 2.00392 0.00042 -0.00445 -0.01339 -0.01812 1.98580 A29 2.03831 -0.00133 -0.00148 0.01728 0.01551 2.05382 A30 2.24056 0.00095 0.00610 -0.00301 0.00280 2.24336 A31 1.93057 0.00120 -0.00606 -0.00315 -0.00920 1.92137 A32 1.88028 0.00022 0.00210 0.00586 0.00792 1.88820 A33 1.96806 -0.00106 0.00411 -0.00190 0.00217 1.97023 A34 1.88606 0.00003 -0.00096 -0.00128 -0.00223 1.88383 A35 1.90918 -0.00060 -0.00038 -0.00024 -0.00061 1.90858 A36 1.88725 0.00025 0.00126 0.00091 0.00209 1.88934 A37 1.94810 -0.00015 -0.00239 -0.00419 -0.00658 1.94152 A38 1.90268 -0.00073 0.00176 -0.00359 -0.00186 1.90081 A39 1.94420 0.00122 0.00179 0.01090 0.01268 1.95688 A40 1.87066 0.00042 -0.00086 0.00030 -0.00058 1.87007 A41 1.90980 -0.00045 -0.00258 -0.00232 -0.00488 1.90492 A42 1.88587 -0.00035 0.00242 -0.00145 0.00092 1.88680 D1 1.59783 0.00054 -0.03412 0.04178 0.00777 1.60559 D2 -1.65006 0.00170 -0.02179 0.07997 0.05820 -1.59187 D3 -2.44266 -0.00021 -0.03774 0.01915 -0.01880 -2.46147 D4 0.59263 0.00095 -0.02541 0.05735 0.03163 0.62426 D5 -0.39299 0.00015 -0.02908 0.03955 0.01072 -0.38227 D6 2.64231 0.00131 -0.01675 0.07775 0.06115 2.70346 D7 1.41164 -0.00161 0.00360 -0.05610 -0.05229 1.35935 D8 -2.81364 -0.00077 0.00028 -0.05593 -0.05547 -2.86911 D9 -0.73250 -0.00096 0.00560 -0.05208 -0.04626 -0.77877 D10 -0.85954 -0.00048 0.00201 -0.04141 -0.03962 -0.89915 D11 1.19837 0.00036 -0.00131 -0.04124 -0.04280 1.15558 D12 -3.00368 0.00017 0.00401 -0.03740 -0.03359 -3.03726 D13 -2.90167 -0.00076 -0.00244 -0.04713 -0.04954 -2.95120 D14 -0.84376 0.00008 -0.00576 -0.04696 -0.05272 -0.89648 D15 1.23737 -0.00011 -0.00044 -0.04311 -0.04351 1.19387 D16 0.94609 0.00165 0.01281 0.03482 0.04777 0.99386 D17 3.00918 0.00161 0.01142 0.03038 0.04195 3.05113 D18 -1.19449 0.00146 0.01659 0.03297 0.04973 -1.14476 D19 -3.08350 -0.00127 -0.00225 0.00181 -0.00056 -3.08406 D20 -1.02040 -0.00131 -0.00363 -0.00263 -0.00639 -1.02679 D21 1.05911 -0.00146 0.00153 -0.00005 0.00139 1.06051 D22 -1.06323 -0.00007 0.00316 0.00708 0.01018 -1.05305 D23 0.99986 -0.00011 0.00177 0.00264 0.00436 1.00422 D24 3.07938 -0.00026 0.00694 0.00522 0.01214 3.09152 D25 2.99880 0.00024 0.00662 0.02190 0.02889 3.02769 D26 -0.09314 0.00032 0.01284 0.02341 0.03655 -0.05658 D27 -0.04408 -0.00021 -0.00415 -0.01319 -0.01745 -0.06153 D28 -3.13602 -0.00013 0.00207 -0.01168 -0.00979 3.13738 D29 -2.99289 -0.00182 -0.01214 -0.02626 -0.03814 -3.03103 D30 1.13321 -0.00357 0.00627 0.00784 0.01408 1.14728 D31 -0.84406 -0.00040 -0.00831 0.00561 -0.00247 -0.84652 D32 0.04421 -0.00037 -0.00010 0.01154 0.01151 0.05572 D33 -2.11289 -0.00211 0.01831 0.04564 0.06373 -2.04915 D34 2.19303 0.00105 0.00373 0.04341 0.04719 2.24023 D35 -0.01794 0.00049 0.00657 0.01096 0.01758 -0.00036 D36 3.13679 0.00024 0.00575 0.00980 0.01552 -3.13088 D37 3.07403 0.00042 0.00034 0.00944 0.00988 3.08392 D38 -0.05442 0.00016 -0.00048 0.00827 0.00782 -0.04660 D39 0.08142 -0.00009 -0.00423 -0.00619 -0.01047 0.07095 D40 -3.10768 -0.00057 -0.00302 -0.00743 -0.01052 -3.11820 D41 -3.07331 0.00016 -0.00338 -0.00503 -0.00840 -3.08170 D42 0.02078 -0.00031 -0.00218 -0.00627 -0.00845 0.01233 D43 -0.07845 -0.00050 -0.00027 0.00510 0.00474 -0.07371 D44 3.03648 -0.00069 -0.00222 -0.00127 -0.00351 3.03297 D45 3.11136 -0.00003 -0.00145 0.00637 0.00485 3.11621 D46 -0.05690 -0.00022 -0.00340 0.00001 -0.00340 -0.06030 D47 0.01772 0.00082 0.00232 -0.00774 -0.00534 0.01237 D48 2.22575 -0.00309 -0.01760 -0.04281 -0.06032 2.16543 D49 -2.12557 -0.00104 -0.00352 -0.03365 -0.03725 -2.16281 D50 -3.09822 0.00099 0.00426 -0.00166 0.00263 -3.09558 D51 -0.89018 -0.00292 -0.01566 -0.03673 -0.05234 -0.94252 D52 1.04169 -0.00087 -0.00159 -0.02757 -0.02927 1.01242 D53 1.69834 0.00146 -0.10077 -0.14902 -0.24916 1.44917 D54 -1.41547 0.00022 -0.07779 -0.17980 -0.25697 -1.67244 D55 -0.56735 0.00110 -0.08640 -0.12696 -0.21394 -0.78129 D56 2.60203 -0.00013 -0.06342 -0.15774 -0.22175 2.38028 D57 -2.56037 -0.00070 -0.09146 -0.14547 -0.23698 -2.79735 D58 0.60902 -0.00193 -0.06849 -0.17626 -0.24479 0.36422 Item Value Threshold Converged? Maximum Force 0.008200 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.533358 0.001800 NO RMS Displacement 0.087808 0.001200 NO Predicted change in Energy=-9.326939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004173 0.102282 -0.011624 2 6 0 -0.025556 -0.024269 1.486577 3 6 0 1.164146 -0.234407 2.172470 4 6 0 1.220896 -0.226481 3.569529 5 6 0 0.078180 -0.004768 4.387726 6 6 0 -1.131948 0.124697 3.787430 7 6 0 -1.275773 0.133175 2.309364 8 7 0 -2.315650 -1.047053 1.983064 9 8 0 -2.097456 -2.075291 2.593733 10 8 0 -3.180207 -0.823811 1.171155 11 1 0 -1.789541 1.051811 1.993285 12 1 0 -2.043451 0.194610 4.374675 13 1 0 0.180072 0.012995 5.467393 14 1 0 2.182054 -0.386780 4.052873 15 1 0 2.083935 -0.355972 1.608081 16 6 0 -0.219669 -1.298435 -0.670967 17 1 0 -1.282496 -1.563553 -0.639794 18 1 0 0.080398 -1.233567 -1.719874 19 1 0 0.365860 -2.091051 -0.195427 20 6 0 -0.942205 1.155330 -0.608380 21 1 0 -0.746173 2.149088 -0.188454 22 1 0 -0.766160 1.220086 -1.685554 23 1 0 -1.992066 0.900861 -0.450894 24 1 0 1.035660 0.392934 -0.249998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503830 0.000000 3 C 2.495829 1.389244 0.000000 4 C 3.796467 2.435821 1.398234 0.000000 5 C 4.401275 2.903069 2.477785 1.422815 0.000000 6 C 3.965360 2.557385 2.830035 2.388866 1.357029 7 C 2.650698 1.504928 2.471247 2.819704 2.484313 8 N 3.268231 2.556779 3.578443 3.961991 3.549533 9 O 3.993314 3.118535 3.768869 3.921957 3.498410 10 O 3.520922 3.269645 4.497047 5.047644 4.651263 11 H 2.852837 2.127521 3.226567 3.630608 3.215290 12 H 4.841581 3.530003 3.914389 3.388442 2.131019 13 H 5.482566 3.986297 3.447626 2.177740 1.084609 14 H 4.637076 3.404531 2.143657 1.087722 2.164334 15 H 2.675602 2.138865 1.085967 2.146831 3.445697 16 C 1.564241 2.513200 3.336501 4.605011 5.229978 17 H 2.196616 2.910455 3.957463 5.076725 5.436655 18 H 2.169890 3.428550 4.162111 5.503884 6.229986 19 H 2.230541 2.693313 3.113090 4.287494 5.043871 20 C 1.536443 2.573041 3.755158 4.903400 5.229540 21 H 2.187167 2.836987 3.860613 4.861597 5.124459 22 H 2.155213 3.487023 4.552580 5.801453 6.252832 23 H 2.194461 2.911498 4.258233 5.268570 5.340256 24 H 1.097846 2.077481 2.505677 3.873858 4.752201 6 7 8 9 10 6 C 0.000000 7 C 1.485072 0.000000 8 N 2.455583 1.606472 0.000000 9 O 2.682735 2.373468 1.215647 0.000000 10 O 3.455420 2.416238 1.206852 2.182264 0.000000 11 H 2.123894 1.098980 2.163822 3.199081 2.475441 12 H 1.086546 2.204227 2.708436 2.885676 3.548512 13 H 2.134514 3.479522 4.415074 4.219715 5.518095 14 H 3.363729 3.907268 4.994938 4.826424 6.103206 15 H 3.914397 3.466799 4.469290 4.627267 5.302920 16 C 4.768109 3.470912 3.391196 3.845498 3.519014 17 H 4.740587 3.402420 2.865932 3.373683 2.725447 18 H 5.800436 4.465639 4.414474 4.904972 4.376927 19 H 4.797511 3.730431 3.609189 3.721235 4.005999 20 C 4.518999 3.109549 3.667755 4.693085 3.477412 21 H 4.478240 3.253225 4.170619 5.235638 4.075682 22 H 5.593499 4.171385 4.582532 5.562748 4.262151 23 H 4.393817 2.953209 3.134204 4.258914 2.649003 24 H 4.590348 3.458399 4.276845 4.898506 4.612339 11 12 13 14 15 11 H 0.000000 12 H 2.543675 0.000000 13 H 4.126492 2.484164 0.000000 14 H 4.699469 4.277436 2.483670 0.000000 15 H 4.139330 4.999250 4.319157 2.446954 0.000000 16 C 3.884121 5.569010 6.289603 5.377179 3.374742 17 H 3.745708 5.367969 6.474746 5.950548 4.224221 18 H 4.744173 6.610140 7.295249 6.201500 3.982413 19 H 4.394747 5.649324 6.043927 4.924546 3.035609 20 C 2.738130 5.192934 6.283267 5.819482 4.044039 21 H 2.655677 5.130795 6.116324 5.744039 4.184779 22 H 3.822236 6.277695 7.315536 6.648573 4.631957 23 H 2.457197 4.877248 6.366523 6.274170 4.736326 24 H 3.667179 5.559483 5.793525 4.520715 2.261016 16 17 18 19 20 16 C 0.000000 17 H 1.095837 0.000000 18 H 1.092911 1.770012 0.000000 19 H 1.094177 1.786838 1.772203 0.000000 20 C 2.558698 2.740275 2.826298 3.524280 0.000000 21 H 3.520716 3.778234 3.804053 4.383542 1.096504 22 H 2.769655 3.018089 2.595814 3.803364 1.093385 23 H 2.833147 2.571480 3.234378 3.817933 1.091679 24 H 2.147975 3.058370 2.391352 2.573285 2.149799 21 22 23 24 21 H 0.000000 22 H 1.762031 0.000000 23 H 1.783029 1.768936 0.000000 24 H 2.502557 2.447766 3.076601 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575284 -1.176842 0.058644 2 6 0 0.110241 -0.837806 0.072997 3 6 0 -0.802811 -1.756982 -0.428453 4 6 0 -2.182776 -1.558964 -0.321000 5 6 0 -2.752538 -0.414394 0.303286 6 6 0 -1.921186 0.564572 0.741471 7 6 0 -0.444186 0.427922 0.669110 8 7 0 0.054341 1.707272 -0.164850 9 8 0 -0.611311 1.936036 -1.155997 10 8 0 1.026651 2.296327 0.240265 11 1 0 -0.011089 0.562451 1.670152 12 1 0 -2.314079 1.499122 1.132412 13 1 0 -3.830238 -0.319112 0.379847 14 1 0 -2.850846 -2.317364 -0.723058 15 1 0 -0.435164 -2.678964 -0.869030 16 6 0 2.233059 -0.649847 -1.259103 17 1 0 2.407235 0.429668 -1.187192 18 1 0 3.202783 -1.140167 -1.376042 19 1 0 1.632416 -0.861756 -2.148791 20 6 0 2.372384 -0.731878 1.294482 21 1 0 1.945219 -1.149150 2.214121 22 1 0 3.394414 -1.111652 1.212532 23 1 0 2.420470 0.355130 1.383174 24 1 0 1.610946 -2.272701 0.003084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010206 0.9117533 0.6522387 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 719.1153098646 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000006 -0.002949 0.011120 Ang= 1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.974972848 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001955749 -0.003525148 0.000225159 2 6 0.002962762 0.001108181 0.001152091 3 6 -0.000880770 0.000898647 -0.001233813 4 6 -0.000299580 0.000123854 0.000754174 5 6 0.000175808 -0.001233435 -0.000071175 6 6 0.000352430 0.001132478 0.003403033 7 6 -0.000660128 0.002040980 -0.000962824 8 7 0.006656825 -0.004131771 -0.000483010 9 8 -0.000374585 -0.000365197 -0.000033985 10 8 -0.002824297 0.004291476 -0.003472356 11 1 -0.001517326 -0.001985264 -0.000450271 12 1 -0.000429086 0.001580904 -0.000403764 13 1 -0.000221248 -0.000309425 0.000007495 14 1 0.000169002 0.000130643 -0.000246383 15 1 0.000113517 -0.000280416 0.000212821 16 6 -0.004563887 0.000029126 0.000346109 17 1 0.001617751 -0.001465769 0.000253115 18 1 0.000178879 0.000514255 -0.000423164 19 1 0.000035678 0.000676857 0.000042844 20 6 0.000683938 0.002444938 0.002124056 21 1 -0.000629027 -0.000142805 -0.000036967 22 1 -0.000568223 -0.000574357 -0.000135326 23 1 -0.001581553 -0.000552868 -0.000355644 24 1 -0.000352630 -0.000405883 -0.000212214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006656825 RMS 0.001681359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009547387 RMS 0.001878023 Search for a local minimum. Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.91D-04 DEPred=-9.33D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 1.6971D+00 1.9006D+00 Trust test= 1.06D+00 RLast= 6.34D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 -1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00233 0.00264 0.00708 0.01698 Eigenvalues --- 0.01955 0.02116 0.02135 0.02143 0.02150 Eigenvalues --- 0.02171 0.02299 0.03661 0.04750 0.04940 Eigenvalues --- 0.05219 0.05358 0.05678 0.05798 0.05891 Eigenvalues --- 0.06111 0.07041 0.07792 0.15821 0.15927 Eigenvalues --- 0.15964 0.15983 0.15996 0.16000 0.16005 Eigenvalues --- 0.16045 0.16092 0.16389 0.18760 0.19348 Eigenvalues --- 0.19961 0.21935 0.22874 0.24072 0.24246 Eigenvalues --- 0.25701 0.28390 0.29058 0.29122 0.29953 Eigenvalues --- 0.33868 0.34060 0.34070 0.34157 0.34200 Eigenvalues --- 0.34266 0.34673 0.34892 0.35034 0.35146 Eigenvalues --- 0.35184 0.35359 0.39292 0.42092 0.44583 Eigenvalues --- 0.45937 0.46140 0.51460 0.78229 1.11058 Eigenvalues --- 2.03869 RFO step: Lambda=-1.50243471D-03 EMin= 7.69327758D-04 Quartic linear search produced a step of 0.56050. Iteration 1 RMS(Cart)= 0.07084582 RMS(Int)= 0.02352996 Iteration 2 RMS(Cart)= 0.02801595 RMS(Int)= 0.00141355 Iteration 3 RMS(Cart)= 0.00145139 RMS(Int)= 0.00023934 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00023933 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84183 -0.00214 -0.00119 -0.00324 -0.00443 2.83740 R2 2.95599 0.00052 0.00537 0.00313 0.00851 2.96449 R3 2.90346 0.00148 -0.00731 0.00392 -0.00339 2.90006 R4 2.07463 -0.00039 0.00112 -0.00103 0.00009 2.07471 R5 2.62529 -0.00152 -0.00036 -0.00241 -0.00269 2.62260 R6 2.84390 -0.00336 -0.00063 -0.00458 -0.00497 2.83893 R7 2.64228 0.00126 -0.00067 0.00100 0.00016 2.64244 R8 2.05218 0.00002 0.00036 0.00021 0.00057 2.05275 R9 2.68873 0.00116 0.00146 0.00251 0.00372 2.69245 R10 2.05550 0.00002 -0.00013 0.00012 -0.00001 2.05549 R11 2.56441 0.00050 -0.00207 0.00081 -0.00134 2.56308 R12 2.04961 -0.00002 -0.00001 -0.00002 -0.00003 2.04959 R13 2.80638 0.00220 -0.00045 0.00100 0.00071 2.80709 R14 2.05328 0.00024 0.00190 0.00135 0.00325 2.05653 R15 3.03579 -0.00127 0.00403 0.00018 0.00421 3.04000 R16 2.07677 -0.00082 -0.00328 -0.00412 -0.00740 2.06937 R17 2.29724 0.00023 0.00028 0.00031 0.00059 2.29783 R18 2.28062 0.00515 -0.00428 0.00428 0.00000 2.28062 R19 2.07083 -0.00121 0.00237 -0.00182 0.00055 2.07138 R20 2.06530 0.00049 0.00020 0.00150 0.00170 2.06700 R21 2.06769 -0.00045 -0.00090 -0.00116 -0.00206 2.06563 R22 2.07209 -0.00026 0.00033 -0.00035 -0.00002 2.07208 R23 2.06620 0.00001 -0.00041 0.00026 -0.00015 2.06604 R24 2.06297 0.00160 -0.00053 0.00331 0.00278 2.06576 A1 1.91957 0.00084 -0.02541 0.00317 -0.02217 1.89740 A2 2.01800 -0.00277 0.01103 -0.00788 0.00259 2.02060 A3 1.83089 0.00114 0.00982 0.00517 0.01486 1.84575 A4 1.94107 0.00056 -0.00117 -0.00329 -0.00455 1.93652 A5 1.85459 -0.00028 0.00393 -0.00104 0.00310 1.85769 A6 1.88908 0.00072 0.00324 0.00496 0.00797 1.89705 A7 2.08021 0.00757 0.00425 0.01521 0.01868 2.09889 A8 2.15592 -0.00955 -0.00538 -0.01787 -0.02404 2.13187 A9 2.04578 0.00200 0.00299 0.00357 0.00662 2.05240 A10 2.12610 -0.00150 -0.00368 -0.00451 -0.00804 2.11806 A11 2.07792 0.00102 0.00140 0.00388 0.00518 2.08310 A12 2.07777 0.00049 0.00209 0.00115 0.00316 2.08093 A13 2.14463 0.00041 0.00150 0.00214 0.00346 2.14810 A14 2.07033 -0.00049 -0.00018 -0.00221 -0.00230 2.06803 A15 2.06817 0.00008 -0.00131 0.00008 -0.00114 2.06703 A16 2.06767 0.00004 0.00042 0.00171 0.00200 2.06967 A17 2.09386 0.00015 -0.00078 -0.00052 -0.00126 2.09260 A18 2.12064 -0.00020 0.00035 -0.00069 -0.00030 2.12034 A19 2.12608 -0.00147 -0.00033 -0.00462 -0.00466 2.12141 A20 2.11197 0.00138 -0.00039 0.00671 0.00615 2.11812 A21 2.04464 0.00008 0.00060 -0.00219 -0.00174 2.04289 A22 2.05228 0.00052 -0.00101 0.00308 0.00150 2.05378 A23 1.92819 -0.00604 -0.01586 -0.01587 -0.03217 1.89603 A24 1.89502 0.00136 0.00669 0.01225 0.01872 1.91374 A25 1.83450 0.00601 -0.01074 0.00270 -0.00851 1.82599 A26 1.91378 -0.00059 0.01108 0.00587 0.01654 1.93032 A27 1.82666 -0.00152 0.01159 -0.01030 0.00173 1.82839 A28 1.98580 0.00330 -0.01016 0.00006 -0.01011 1.97570 A29 2.05382 -0.00552 0.00869 -0.00725 0.00144 2.05526 A30 2.24336 0.00223 0.00157 0.00708 0.00865 2.25201 A31 1.92137 0.00250 -0.00516 0.01021 0.00506 1.92643 A32 1.88820 -0.00080 0.00444 -0.00383 0.00060 1.88880 A33 1.97023 -0.00120 0.00122 -0.00401 -0.00281 1.96742 A34 1.88383 -0.00020 -0.00125 -0.00366 -0.00489 1.87894 A35 1.90858 -0.00084 -0.00034 0.00082 0.00047 1.90905 A36 1.88934 0.00055 0.00117 0.00020 0.00135 1.89069 A37 1.94152 0.00080 -0.00369 0.00610 0.00240 1.94392 A38 1.90081 -0.00016 -0.00105 0.00196 0.00090 1.90172 A39 1.95688 -0.00008 0.00711 -0.00047 0.00663 1.96352 A40 1.87007 0.00013 -0.00033 0.00209 0.00175 1.87182 A41 1.90492 -0.00027 -0.00274 -0.00134 -0.00407 1.90085 A42 1.88680 -0.00045 0.00052 -0.00865 -0.00814 1.87866 D1 1.60559 0.00021 0.00435 -0.02145 -0.01711 1.58849 D2 -1.59187 0.00081 0.03262 -0.00149 0.03099 -1.56088 D3 -2.46147 -0.00055 -0.01054 -0.02965 -0.04022 -2.50169 D4 0.62426 0.00006 0.01773 -0.00969 0.00787 0.63213 D5 -0.38227 -0.00044 0.00601 -0.02435 -0.01810 -0.40037 D6 2.70346 0.00017 0.03427 -0.00439 0.03000 2.73345 D7 1.35935 -0.00193 -0.02931 -0.02371 -0.05286 1.30649 D8 -2.86911 -0.00123 -0.03109 -0.02461 -0.05555 -2.92467 D9 -0.77877 -0.00182 -0.02593 -0.02944 -0.05521 -0.83397 D10 -0.89915 0.00065 -0.02220 -0.01316 -0.03553 -0.93468 D11 1.15558 0.00134 -0.02399 -0.01405 -0.03823 1.11735 D12 -3.03726 0.00075 -0.01882 -0.01888 -0.03788 -3.07514 D13 -2.95120 -0.00035 -0.02776 -0.01673 -0.04448 -2.99568 D14 -0.89648 0.00035 -0.02955 -0.01763 -0.04717 -0.94365 D15 1.19387 -0.00025 -0.02438 -0.02246 -0.04682 1.14705 D16 0.99386 0.00014 0.02678 -0.00591 0.02096 1.01482 D17 3.05113 0.00068 0.02351 0.00149 0.02510 3.07623 D18 -1.14476 -0.00003 0.02787 -0.00829 0.01968 -1.12508 D19 -3.08406 -0.00052 -0.00031 -0.01099 -0.01139 -3.09545 D20 -1.02679 0.00002 -0.00358 -0.00359 -0.00726 -1.03404 D21 1.06051 -0.00069 0.00078 -0.01337 -0.01267 1.04783 D22 -1.05305 -0.00011 0.00571 -0.01113 -0.00545 -1.05849 D23 1.00422 0.00043 0.00244 -0.00373 -0.00131 1.00291 D24 3.09152 -0.00028 0.00680 -0.01351 -0.00672 3.08479 D25 3.02769 0.00015 0.01619 0.02429 0.04134 3.06903 D26 -0.05658 0.00008 0.02049 0.01347 0.03465 -0.02193 D27 -0.06153 -0.00003 -0.00978 0.00630 -0.00360 -0.06513 D28 3.13738 -0.00011 -0.00549 -0.00451 -0.01029 3.12708 D29 -3.03103 -0.00097 -0.02138 -0.01621 -0.03704 -3.06807 D30 1.14728 -0.00447 0.00789 -0.00900 -0.00093 1.14636 D31 -0.84652 -0.00018 -0.00138 0.00496 0.00416 -0.84237 D32 0.05572 -0.00020 0.00645 0.00374 0.01023 0.06595 D33 -2.04915 -0.00370 0.03572 0.01096 0.04634 -2.00281 D34 2.24023 0.00059 0.02645 0.02491 0.05143 2.29165 D35 -0.00036 0.00019 0.00985 -0.00150 0.00848 0.00812 D36 -3.13088 0.00002 0.00870 -0.00194 0.00671 -3.12417 D37 3.08392 0.00028 0.00554 0.00940 0.01523 3.09914 D38 -0.04660 0.00012 0.00439 0.00896 0.01346 -0.03314 D39 0.07095 -0.00012 -0.00587 -0.01444 -0.02043 0.05052 D40 -3.11820 -0.00035 -0.00590 -0.00259 -0.00865 -3.12685 D41 -3.08170 0.00004 -0.00471 -0.01401 -0.01867 -3.10038 D42 0.01233 -0.00019 -0.00474 -0.00217 -0.00689 0.00544 D43 -0.07371 -0.00012 0.00266 0.02487 0.02737 -0.04633 D44 3.03297 -0.00026 -0.00197 0.02134 0.01932 3.05229 D45 3.11621 0.00010 0.00272 0.01283 0.01542 3.13163 D46 -0.06030 -0.00005 -0.00191 0.00929 0.00737 -0.05293 D47 0.01237 0.00036 -0.00300 -0.01977 -0.02259 -0.01022 D48 2.16543 -0.00239 -0.03381 -0.03636 -0.07004 2.09539 D49 -2.16281 -0.00142 -0.02088 -0.04429 -0.06513 -2.22794 D50 -3.09558 0.00047 0.00148 -0.01654 -0.01503 -3.11061 D51 -0.94252 -0.00227 -0.02934 -0.03313 -0.06248 -1.00500 D52 1.01242 -0.00130 -0.01641 -0.04106 -0.05757 0.95485 D53 1.44917 0.00107 -0.13965 -0.17340 -0.31254 1.13663 D54 -1.67244 0.00066 -0.14403 -0.16839 -0.31191 -1.98434 D55 -0.78129 0.00013 -0.11991 -0.16904 -0.28951 -1.07080 D56 2.38028 -0.00027 -0.12429 -0.16402 -0.28887 2.09141 D57 -2.79735 -0.00108 -0.13283 -0.17235 -0.30513 -3.10248 D58 0.36422 -0.00148 -0.13720 -0.16734 -0.30449 0.05973 Item Value Threshold Converged? Maximum Force 0.009547 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.587951 0.001800 NO RMS Displacement 0.091824 0.001200 NO Predicted change in Energy=-9.992386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014384 0.117841 -0.008790 2 6 0 -0.000636 0.014269 1.489044 3 6 0 1.175236 -0.228484 2.185059 4 6 0 1.203308 -0.244132 3.583006 5 6 0 0.047086 -0.025932 4.386466 6 6 0 -1.148160 0.148933 3.769686 7 6 0 -1.262105 0.175248 2.288846 8 7 0 -2.253203 -1.041810 1.936128 9 8 0 -1.823519 -2.125268 2.282603 10 8 0 -3.282079 -0.780511 1.361990 11 1 0 -1.794941 1.073393 1.959331 12 1 0 -2.071642 0.236623 4.338738 13 1 0 0.130455 -0.035866 5.467805 14 1 0 2.153723 -0.422885 4.080893 15 1 0 2.101858 -0.363058 1.634385 16 6 0 -0.247123 -1.305483 -0.614357 17 1 0 -1.304453 -1.575622 -0.511519 18 1 0 -0.016148 -1.270234 -1.682920 19 1 0 0.371622 -2.080307 -0.154316 20 6 0 -0.939174 1.156040 -0.615431 21 1 0 -0.731508 2.161926 -0.231540 22 1 0 -0.790341 1.185168 -1.698165 23 1 0 -1.989876 0.916690 -0.431818 24 1 0 1.044261 0.385892 -0.278734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501486 0.000000 3 C 2.506090 1.387819 0.000000 4 C 3.800732 2.429183 1.398317 0.000000 5 C 4.397728 2.898094 2.481923 1.424783 0.000000 6 C 3.953398 2.556614 2.837544 2.391391 1.356322 7 C 2.629040 1.502299 2.472732 2.815846 2.480819 8 N 3.204598 2.527695 3.532373 3.911006 3.511053 9 O 3.695931 2.920660 3.549625 3.793600 3.511782 10 O 3.681405 3.378710 4.566161 5.033816 4.560721 11 H 2.839055 2.135987 3.250813 3.655364 3.239222 12 H 4.823548 3.529768 3.923885 3.395224 2.135467 13 H 5.479981 3.981236 3.450376 2.178727 1.084594 14 H 4.647006 3.398536 2.142293 1.087719 2.165378 15 H 2.699784 2.141024 1.086269 2.149108 3.451042 16 C 1.568742 2.495356 3.319603 4.565970 5.170304 17 H 2.204515 2.868788 3.903225 4.982656 5.312104 18 H 2.174948 3.422214 4.179223 5.501813 6.195945 19 H 2.231737 2.688207 3.089938 4.246271 4.994445 20 C 1.534648 2.571636 3.772318 4.917071 5.233425 21 H 2.187294 2.847281 3.897394 4.907483 5.169034 22 H 2.154242 3.486107 4.576170 5.823084 6.260254 23 H 2.198675 2.908806 4.263497 5.259539 5.315413 24 H 1.097892 2.086852 2.542614 3.916027 4.788324 6 7 8 9 10 6 C 0.000000 7 C 1.485450 0.000000 8 N 2.449679 1.608700 0.000000 9 O 2.799914 2.368037 1.215958 0.000000 10 O 3.348801 2.419262 1.206854 2.187075 0.000000 11 H 2.133151 1.095061 2.164400 3.215082 2.450582 12 H 1.088268 2.204807 2.727617 3.141303 3.370571 13 H 2.133687 3.477006 4.377956 4.281254 5.390510 14 H 3.365450 3.903469 4.940049 4.685126 6.088371 15 H 3.922278 3.469055 4.417953 4.351340 5.406962 16 C 4.706063 3.413406 3.255588 3.398448 3.659576 17 H 4.618141 3.302935 2.678816 2.894591 2.837823 18 H 5.746860 4.406445 4.260763 4.441064 4.491950 19 H 4.762042 3.704812 3.512568 3.280128 4.163914 20 C 4.504130 3.082380 3.614924 4.466280 3.626242 21 H 4.498394 3.252810 4.156714 5.088560 4.207456 22 H 5.576667 4.139899 4.506382 5.279485 4.408764 23 H 4.353225 2.912285 3.084191 4.080351 2.787118 24 H 4.610050 3.457769 4.221044 4.592443 4.771759 11 12 13 14 15 11 H 0.000000 12 H 2.537386 0.000000 13 H 4.152950 2.489633 0.000000 14 H 4.725655 4.284289 2.483328 0.000000 15 H 4.165816 5.009116 4.323031 2.447790 0.000000 16 C 3.831274 5.499101 6.224725 5.346814 3.385664 17 H 3.655538 5.234291 6.338937 5.863278 4.204541 18 H 4.682167 6.538811 7.257964 6.216743 4.038989 19 H 4.371192 5.614734 5.987165 4.884663 3.023592 20 C 2.714511 5.164456 6.290510 5.840760 4.076421 21 H 2.667529 5.137139 6.168939 5.796799 4.229087 22 H 3.794601 6.243851 7.327341 6.682130 4.676292 23 H 2.404195 4.819480 6.341035 6.271239 4.759122 24 H 3.680035 5.572448 5.834007 4.570709 2.310728 16 17 18 19 20 16 C 0.000000 17 H 1.096128 0.000000 18 H 1.093809 1.767816 0.000000 19 H 1.093085 1.786485 1.772911 0.000000 20 C 2.556958 2.757935 2.806834 3.522039 0.000000 21 H 3.521946 3.791559 3.794466 4.383993 1.096496 22 H 2.770030 3.048672 2.574608 3.794331 1.093304 23 H 2.829940 2.586073 3.200546 3.825659 1.093151 24 H 2.154313 3.068905 2.416393 2.559308 2.154184 21 22 23 24 21 H 0.000000 22 H 1.763096 0.000000 23 H 1.781633 1.764823 0.000000 24 H 2.511947 2.453444 3.084018 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522116 -1.224281 0.098960 2 6 0 0.066936 -0.854947 0.121359 3 6 0 -0.883888 -1.727284 -0.389525 4 6 0 -2.250805 -1.445569 -0.303114 5 6 0 -2.763848 -0.259035 0.295995 6 6 0 -1.886429 0.668472 0.753680 7 6 0 -0.418957 0.445582 0.695321 8 7 0 0.138749 1.649293 -0.214602 9 8 0 -0.309610 1.642786 -1.344861 10 8 0 0.937335 2.405777 0.281874 11 1 0 0.034560 0.606242 1.679023 12 1 0 -2.226464 1.625839 1.143748 13 1 0 -3.835360 -0.099156 0.347434 14 1 0 -2.956190 -2.169806 -0.704417 15 1 0 -0.562991 -2.669813 -0.823858 16 6 0 2.155488 -0.694007 -1.234682 17 1 0 2.295882 0.391964 -1.185145 18 1 0 3.142456 -1.151183 -1.350024 19 1 0 1.556572 -0.942561 -2.114656 20 6 0 2.343774 -0.773226 1.314103 21 1 0 1.933781 -1.178816 2.246684 22 1 0 3.363380 -1.155210 1.215085 23 1 0 2.404393 0.315051 1.397506 24 1 0 1.550624 -2.320330 0.042140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146425 0.9176370 0.6736989 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.5038108632 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.017176 0.005605 0.017222 Ang= 2.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.976141759 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001595152 -0.005832918 0.000491962 2 6 0.001834397 0.001680098 0.000507165 3 6 -0.000705144 0.001556020 -0.001347003 4 6 -0.000308270 -0.000024456 0.001086364 5 6 0.001159462 -0.001466729 -0.000300498 6 6 -0.002088024 0.001339269 0.002581761 7 6 0.000854019 0.001494919 -0.000652714 8 7 0.007365217 -0.005269953 -0.001943384 9 8 -0.002337456 -0.000381487 0.000129767 10 8 -0.002468536 0.003899551 -0.000499567 11 1 -0.001999065 -0.000886980 -0.000203318 12 1 0.000610934 0.001567823 -0.000570298 13 1 -0.000094408 -0.000149543 0.000025447 14 1 0.000057831 -0.000067510 -0.000046049 15 1 -0.000071107 0.000017492 0.000341572 16 6 -0.003590799 0.001159798 -0.001081200 17 1 0.002012458 -0.001141960 -0.000005034 18 1 0.000437409 0.000770456 0.000076951 19 1 -0.000074337 0.000200202 0.000329749 20 6 0.000088463 0.003268847 0.001435205 21 1 -0.000534863 -0.000258369 -0.000077372 22 1 -0.000306591 -0.000363580 -0.000101216 23 1 -0.000968463 -0.000770515 -0.000147577 24 1 -0.000468281 -0.000340476 -0.000030716 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365217 RMS 0.001776073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006364958 RMS 0.001366053 Search for a local minimum. Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.17D-03 DEPred=-9.99D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-01 DXNew= 2.8541D+00 2.3376D+00 Trust test= 1.17D+00 RLast= 7.79D-01 DXMaxT set to 2.34D+00 ITU= 1 1 1 1 1 0 -1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00235 0.00267 0.00715 0.01485 Eigenvalues --- 0.01931 0.02110 0.02133 0.02141 0.02148 Eigenvalues --- 0.02173 0.02300 0.03807 0.04618 0.04845 Eigenvalues --- 0.05152 0.05353 0.05629 0.05763 0.05817 Eigenvalues --- 0.05993 0.07214 0.07666 0.14998 0.15818 Eigenvalues --- 0.15968 0.15972 0.15995 0.15999 0.16001 Eigenvalues --- 0.16013 0.16113 0.16379 0.17017 0.18528 Eigenvalues --- 0.19621 0.21470 0.22190 0.23350 0.24546 Eigenvalues --- 0.26647 0.28412 0.29059 0.29211 0.30074 Eigenvalues --- 0.33869 0.33985 0.34070 0.34124 0.34173 Eigenvalues --- 0.34223 0.34300 0.34885 0.35038 0.35146 Eigenvalues --- 0.35184 0.35696 0.39096 0.42114 0.44487 Eigenvalues --- 0.45924 0.46284 0.50941 0.77619 1.08021 Eigenvalues --- 1.82126 RFO step: Lambda=-1.30206483D-03 EMin= 1.51327802D-03 Quartic linear search produced a step of 0.11171. Iteration 1 RMS(Cart)= 0.03059559 RMS(Int)= 0.00048440 Iteration 2 RMS(Cart)= 0.00069371 RMS(Int)= 0.00008635 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00008635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83740 -0.00114 -0.00049 0.00169 0.00120 2.83860 R2 2.96449 -0.00042 0.00095 -0.00248 -0.00153 2.96296 R3 2.90006 0.00191 -0.00038 0.00901 0.00863 2.90870 R4 2.07471 -0.00052 0.00001 -0.00089 -0.00088 2.07383 R5 2.62260 -0.00116 -0.00030 -0.00371 -0.00397 2.61863 R6 2.83893 -0.00172 -0.00056 -0.00136 -0.00190 2.83703 R7 2.64244 0.00108 0.00002 0.00224 0.00228 2.64472 R8 2.05275 -0.00023 0.00006 0.00011 0.00017 2.05293 R9 2.69245 0.00011 0.00042 0.00122 0.00162 2.69406 R10 2.05549 0.00004 0.00000 0.00004 0.00004 2.05553 R11 2.56308 0.00110 -0.00015 0.00097 0.00077 2.56385 R12 2.04959 0.00002 0.00000 0.00003 0.00003 2.04962 R13 2.80709 0.00163 0.00008 0.00331 0.00336 2.81045 R14 2.05653 -0.00069 0.00036 0.00039 0.00076 2.05729 R15 3.04000 0.00025 0.00047 0.00052 0.00099 3.04100 R16 2.06937 0.00031 -0.00083 -0.00268 -0.00351 2.06586 R17 2.29783 -0.00045 0.00007 -0.00148 -0.00142 2.29641 R18 2.28062 0.00318 0.00000 0.00609 0.00609 2.28672 R19 2.07138 -0.00166 0.00006 -0.00518 -0.00512 2.06626 R20 2.06700 0.00004 0.00019 0.00166 0.00185 2.06885 R21 2.06563 -0.00004 -0.00023 -0.00172 -0.00195 2.06368 R22 2.07208 -0.00037 0.00000 -0.00136 -0.00136 2.07072 R23 2.06604 0.00005 -0.00002 0.00027 0.00025 2.06630 R24 2.06576 0.00108 0.00031 0.00428 0.00460 2.07035 A1 1.89740 0.00292 -0.00248 0.03426 0.03169 1.92910 A2 2.02060 -0.00321 0.00029 -0.02815 -0.02781 1.99278 A3 1.84575 0.00034 0.00166 0.00493 0.00648 1.85223 A4 1.93652 -0.00016 -0.00051 -0.00674 -0.00708 1.92944 A5 1.85769 -0.00085 0.00035 -0.00622 -0.00602 1.85167 A6 1.89705 0.00111 0.00089 0.00354 0.00440 1.90145 A7 2.09889 0.00399 0.00209 0.01318 0.01525 2.11414 A8 2.13187 -0.00500 -0.00269 -0.01254 -0.01524 2.11664 A9 2.05240 0.00101 0.00074 -0.00064 0.00001 2.05241 A10 2.11806 -0.00057 -0.00090 -0.00217 -0.00318 2.11488 A11 2.08310 0.00055 0.00058 0.00411 0.00463 2.08773 A12 2.08093 0.00003 0.00035 -0.00094 -0.00065 2.08028 A13 2.14810 0.00015 0.00039 0.00321 0.00349 2.15158 A14 2.06803 -0.00015 -0.00026 -0.00350 -0.00371 2.06432 A15 2.06703 0.00001 -0.00013 0.00025 0.00017 2.06720 A16 2.06967 0.00019 0.00022 0.00200 0.00196 2.07163 A17 2.09260 -0.00002 -0.00014 0.00022 0.00009 2.09269 A18 2.12034 -0.00017 -0.00003 -0.00153 -0.00155 2.11879 A19 2.12141 -0.00119 -0.00052 -0.00740 -0.00812 2.11330 A20 2.11812 0.00088 0.00069 0.00980 0.01058 2.12871 A21 2.04289 0.00031 -0.00019 -0.00235 -0.00245 2.04044 A22 2.05378 0.00042 0.00017 0.00680 0.00675 2.06053 A23 1.89603 -0.00237 -0.00359 0.00033 -0.00327 1.89275 A24 1.91374 0.00071 0.00209 0.00803 0.00998 1.92373 A25 1.82599 0.00316 -0.00095 0.00622 0.00534 1.83133 A26 1.93032 -0.00061 0.00185 0.00186 0.00358 1.93390 A27 1.82839 -0.00156 0.00019 -0.02811 -0.02789 1.80050 A28 1.97570 0.00554 -0.00113 0.01564 0.01422 1.98992 A29 2.05526 -0.00636 0.00016 -0.01521 -0.01535 2.03992 A30 2.25201 0.00086 0.00097 0.00046 0.00113 2.25314 A31 1.92643 0.00234 0.00057 0.02122 0.02182 1.94825 A32 1.88880 -0.00137 0.00007 -0.00929 -0.00927 1.87953 A33 1.96742 -0.00079 -0.00031 -0.01004 -0.01038 1.95704 A34 1.87894 0.00007 -0.00055 -0.00018 -0.00070 1.87824 A35 1.90905 -0.00092 0.00005 -0.00229 -0.00220 1.90685 A36 1.89069 0.00067 0.00015 0.00052 0.00055 1.89124 A37 1.94392 0.00077 0.00027 0.00883 0.00908 1.95300 A38 1.90172 -0.00009 0.00010 -0.00168 -0.00160 1.90011 A39 1.96352 -0.00065 0.00074 -0.00279 -0.00207 1.96145 A40 1.87182 0.00006 0.00020 0.00466 0.00483 1.87665 A41 1.90085 0.00002 -0.00045 0.00074 0.00028 1.90112 A42 1.87866 -0.00010 -0.00091 -0.01005 -0.01099 1.86767 D1 1.58849 0.00006 -0.00191 0.01642 0.01469 1.60318 D2 -1.56088 0.00006 0.00346 0.01528 0.01893 -1.54195 D3 -2.50169 -0.00016 -0.00449 0.01454 0.00994 -2.49175 D4 0.63213 -0.00016 0.00088 0.01339 0.01417 0.64631 D5 -0.40037 -0.00047 -0.00202 0.00541 0.00330 -0.39707 D6 2.73345 -0.00047 0.00335 0.00427 0.00753 2.74099 D7 1.30649 -0.00144 -0.00590 -0.02876 -0.03467 1.27182 D8 -2.92467 -0.00083 -0.00621 -0.02248 -0.02872 -2.95339 D9 -0.83397 -0.00140 -0.00617 -0.03428 -0.04041 -0.87438 D10 -0.93468 0.00064 -0.00397 -0.01317 -0.01712 -0.95180 D11 1.11735 0.00125 -0.00427 -0.00688 -0.01117 1.10617 D12 -3.07514 0.00068 -0.00423 -0.01869 -0.02286 -3.09800 D13 -2.99568 -0.00009 -0.00497 -0.01010 -0.01509 -3.01077 D14 -0.94365 0.00051 -0.00527 -0.00381 -0.00914 -0.95279 D15 1.14705 -0.00006 -0.00523 -0.01562 -0.02083 1.12622 D16 1.01482 -0.00091 0.00234 -0.02749 -0.02519 0.98963 D17 3.07623 -0.00044 0.00280 -0.01754 -0.01477 3.06146 D18 -1.12508 -0.00103 0.00220 -0.03297 -0.03080 -1.15588 D19 -3.09545 0.00039 -0.00127 -0.00882 -0.01003 -3.10548 D20 -1.03404 0.00086 -0.00081 0.00114 0.00039 -1.03365 D21 1.04783 0.00027 -0.00142 -0.01430 -0.01564 1.03219 D22 -1.05849 -0.00008 -0.00061 -0.01811 -0.01875 -1.07724 D23 1.00291 0.00040 -0.00015 -0.00815 -0.00833 0.99459 D24 3.08479 -0.00020 -0.00075 -0.02358 -0.02436 3.06043 D25 3.06903 0.00024 0.00462 0.02372 0.02851 3.09755 D26 -0.02193 0.00000 0.00387 0.00039 0.00432 -0.01761 D27 -0.06513 0.00027 -0.00040 0.02487 0.02450 -0.04063 D28 3.12708 0.00004 -0.00115 0.00155 0.00031 3.12739 D29 -3.06807 0.00003 -0.00414 0.00236 -0.00170 -3.06976 D30 1.14636 -0.00256 -0.00010 -0.01062 -0.01069 1.13566 D31 -0.84237 0.00019 0.00046 0.01830 0.01889 -0.82348 D32 0.06595 0.00004 0.00114 0.00130 0.00246 0.06842 D33 -2.00281 -0.00255 0.00518 -0.01168 -0.00653 -2.00934 D34 2.29165 0.00020 0.00574 0.01724 0.02305 2.31470 D35 0.00812 -0.00028 0.00095 -0.01977 -0.01886 -0.01074 D36 -3.12417 -0.00022 0.00075 -0.01480 -0.01414 -3.13831 D37 3.09914 -0.00003 0.00170 0.00368 0.00539 3.10453 D38 -0.03314 0.00003 0.00150 0.00864 0.01010 -0.02304 D39 0.05052 -0.00009 -0.00228 -0.01458 -0.01700 0.03352 D40 -3.12685 0.00010 -0.00097 0.00735 0.00629 -3.12057 D41 -3.10038 -0.00015 -0.00209 -0.01956 -0.02174 -3.12211 D42 0.00544 0.00004 -0.00077 0.00236 0.00154 0.00698 D43 -0.04633 0.00040 0.00306 0.04147 0.04445 -0.00189 D44 3.05229 0.00041 0.00216 0.04261 0.04474 3.09703 D45 3.13163 0.00021 0.00172 0.01915 0.02076 -3.13079 D46 -0.05293 0.00021 0.00082 0.02028 0.02106 -0.03187 D47 -0.01022 -0.00035 -0.00252 -0.03527 -0.03777 -0.04799 D48 2.09539 -0.00072 -0.00782 -0.02591 -0.03368 2.06171 D49 -2.22794 -0.00116 -0.00728 -0.05435 -0.06156 -2.28951 D50 -3.11061 -0.00037 -0.00168 -0.03665 -0.03838 3.13419 D51 -1.00500 -0.00074 -0.00698 -0.02730 -0.03428 -1.03928 D52 0.95485 -0.00118 -0.00643 -0.05573 -0.06217 0.89268 D53 1.13663 0.00151 -0.03491 0.01595 -0.01904 1.11759 D54 -1.98434 -0.00006 -0.03484 -0.02504 -0.05995 -2.04429 D55 -1.07080 0.00042 -0.03234 0.00378 -0.02855 -1.09935 D56 2.09141 -0.00114 -0.03227 -0.03720 -0.06946 2.02195 D57 -3.10248 0.00042 -0.03409 0.01094 -0.02309 -3.12557 D58 0.05973 -0.00114 -0.03401 -0.03005 -0.06400 -0.00427 Item Value Threshold Converged? Maximum Force 0.006365 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.130176 0.001800 NO RMS Displacement 0.030474 0.001200 NO Predicted change in Energy=-7.179510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023930 0.095954 -0.009131 2 6 0 0.021708 0.012673 1.490677 3 6 0 1.191509 -0.216714 2.197193 4 6 0 1.199490 -0.242550 3.596456 5 6 0 0.034498 -0.027134 4.389445 6 6 0 -1.151555 0.176383 3.762886 7 6 0 -1.245308 0.179109 2.278619 8 7 0 -2.230193 -1.042900 1.923224 9 8 0 -1.806156 -2.132357 2.254897 10 8 0 -3.281210 -0.762138 1.393295 11 1 0 -1.797340 1.054346 1.926034 12 1 0 -2.080618 0.305509 4.315489 13 1 0 0.107011 -0.040013 5.471552 14 1 0 2.144842 -0.423605 4.103114 15 1 0 2.125174 -0.355232 1.659361 16 6 0 -0.257095 -1.312379 -0.638441 17 1 0 -1.303185 -1.606528 -0.517053 18 1 0 -0.054814 -1.243306 -1.712163 19 1 0 0.386207 -2.087357 -0.216369 20 6 0 -0.942714 1.147039 -0.583593 21 1 0 -0.741813 2.147929 -0.185371 22 1 0 -0.812299 1.191975 -1.668295 23 1 0 -1.992374 0.894520 -0.397182 24 1 0 1.049332 0.359208 -0.298253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502120 0.000000 3 C 2.515724 1.385719 0.000000 4 C 3.807464 2.426234 1.399524 0.000000 5 C 4.400310 2.899069 2.486078 1.425638 0.000000 6 C 3.951753 2.562476 2.845324 2.393871 1.356730 7 C 2.617571 1.501294 2.470098 2.809186 2.477100 8 N 3.179946 2.524359 3.530678 3.899101 3.498978 9 O 3.666116 2.919978 3.557950 3.795400 3.517991 10 O 3.691486 3.393977 4.577002 5.020016 4.528914 11 H 2.824961 2.140924 3.259193 3.667866 3.254784 12 H 4.814081 3.533424 3.932773 3.402423 2.142390 13 H 5.482999 3.982138 3.453807 2.179568 1.084611 14 H 4.656047 3.394535 2.141071 1.087738 2.166270 15 H 2.720782 2.142049 1.086361 2.149866 3.454263 16 C 1.567931 2.523220 3.367456 4.604403 5.197742 17 H 2.217581 2.899678 3.939824 5.004475 5.325186 18 H 2.167979 3.441151 4.229690 5.545829 6.222272 19 H 2.222845 2.730749 3.158021 4.313047 5.057839 20 C 1.539217 2.553329 3.761316 4.898245 5.202377 21 H 2.197277 2.819827 3.873743 4.877014 5.124695 22 H 2.157167 3.473532 4.576205 5.815734 6.236947 23 H 2.203129 2.897963 4.254731 5.237372 5.279153 24 H 1.097425 2.091977 2.564985 3.943781 4.811824 6 7 8 9 10 6 C 0.000000 7 C 1.487228 0.000000 8 N 2.456515 1.609226 0.000000 9 O 2.834222 2.378652 1.215208 0.000000 10 O 3.321327 2.411356 1.210078 2.189895 0.000000 11 H 2.135857 1.093204 2.141450 3.203639 2.405263 12 H 1.088669 2.205121 2.750183 3.203834 3.334743 13 H 2.133156 3.474422 4.365654 4.287771 5.351045 14 H 3.367785 3.896815 4.927107 4.684669 6.074518 15 H 3.929935 3.468306 4.417208 4.355248 5.428199 16 C 4.731612 3.422037 3.244667 3.382803 3.684560 17 H 4.638927 3.317774 2.670575 2.865865 2.876630 18 H 5.761469 4.400781 4.241282 4.426643 4.503889 19 H 4.829462 3.744819 3.537556 3.303882 4.218669 20 C 4.458438 3.036562 3.568973 4.422329 3.608546 21 H 4.432113 3.193902 4.104003 5.040693 4.172435 22 H 5.535726 4.097746 4.461402 5.237401 4.391744 23 H 4.304517 2.868768 3.032233 4.028670 2.758880 24 H 4.622789 3.455152 4.201922 4.569494 4.782503 11 12 13 14 15 11 H 0.000000 12 H 2.520019 0.000000 13 H 4.170716 2.498317 0.000000 14 H 4.739707 4.293160 2.484456 0.000000 15 H 4.176618 5.017995 4.324944 2.444789 0.000000 16 C 3.814482 5.521251 6.251680 5.389023 3.445465 17 H 3.645972 5.254878 6.348702 5.885078 4.249255 18 H 4.642421 6.544867 7.285592 6.271192 4.111957 19 H 4.384982 5.687598 6.051612 4.951647 3.089114 20 C 2.652773 5.099412 6.259057 5.827963 4.086514 21 H 2.601556 5.044269 6.124408 5.773792 4.229476 22 H 3.729404 6.180625 7.303448 6.683109 4.700626 23 H 2.336860 4.750157 6.302604 6.253533 4.769219 24 H 3.678887 5.575489 5.859863 4.602714 2.345232 16 17 18 19 20 16 C 0.000000 17 H 1.093418 0.000000 18 H 1.094790 1.765969 0.000000 19 H 1.092051 1.782037 1.773223 0.000000 20 C 2.553785 2.777858 2.788509 3.515993 0.000000 21 H 3.523345 3.810656 3.782002 4.383040 1.095775 22 H 2.764171 3.065608 2.550745 3.781339 1.093438 23 H 2.817765 2.597035 3.170743 3.818630 1.095582 24 H 2.148647 3.073488 2.405480 2.536163 2.161098 21 22 23 24 21 H 0.000000 22 H 1.765752 0.000000 23 H 1.783200 1.759769 0.000000 24 H 2.533864 2.456865 3.090036 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512733 -1.231538 0.099093 2 6 0 0.055004 -0.869749 0.121452 3 6 0 -0.905776 -1.735715 -0.375762 4 6 0 -2.268091 -1.422388 -0.308004 5 6 0 -2.766334 -0.221085 0.276005 6 6 0 -1.879512 0.685332 0.758364 7 6 0 -0.414502 0.439490 0.686555 8 7 0 0.160469 1.627152 -0.234572 9 8 0 -0.262084 1.618144 -1.373913 10 8 0 0.921814 2.407299 0.290797 11 1 0 0.058156 0.624362 1.654807 12 1 0 -2.199308 1.637691 1.177819 13 1 0 -3.835384 -0.042615 0.316763 14 1 0 -2.982009 -2.137838 -0.710033 15 1 0 -0.601424 -2.686366 -0.804496 16 6 0 2.189192 -0.707645 -1.214812 17 1 0 2.315680 0.378296 -1.197586 18 1 0 3.185842 -1.156327 -1.277563 19 1 0 1.627702 -0.990677 -2.107671 20 6 0 2.298255 -0.760407 1.336097 21 1 0 1.864889 -1.144810 2.266232 22 1 0 3.322376 -1.137689 1.269457 23 1 0 2.362394 0.331509 1.398607 24 1 0 1.554138 -2.326927 0.046661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170297 0.9167972 0.6762823 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.6327402603 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003824 0.004548 0.003319 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.976906343 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001452439 -0.002753116 0.000133077 2 6 0.000087048 -0.000065184 -0.000294763 3 6 -0.000124617 0.000345732 -0.000893833 4 6 -0.000367808 -0.000128946 0.001089183 5 6 0.001230289 -0.000407249 -0.000027889 6 6 -0.001986755 0.000217974 -0.000424522 7 6 0.000844980 0.001894433 -0.000583907 8 7 0.000648791 -0.004883543 0.001765811 9 8 -0.001110887 0.000581479 -0.001660395 10 8 0.001288283 0.001635431 -0.000405094 11 1 -0.000548587 0.000489946 0.000123751 12 1 0.001241016 0.000575008 -0.000199644 13 1 0.000203115 0.000111230 0.000049475 14 1 -0.000115645 -0.000245389 0.000234667 15 1 -0.000168639 0.000390259 0.000217907 16 6 -0.000291385 0.001600284 -0.000877153 17 1 0.000271112 -0.000182273 0.000708028 18 1 0.000282944 0.000257066 0.000788302 19 1 0.000254597 -0.000696656 0.000380682 20 6 -0.000948540 0.001437926 -0.000720396 21 1 0.000034110 -0.000103693 -0.000012060 22 1 0.000273161 0.000301451 -0.000050626 23 1 0.000649130 -0.000453749 0.000192192 24 1 -0.000193275 0.000081578 0.000467205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883543 RMS 0.000998270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847097 RMS 0.000683423 Search for a local minimum. Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -7.65D-04 DEPred=-7.18D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.9314D+00 6.7453D-01 Trust test= 1.06D+00 RLast= 2.25D-01 DXMaxT set to 2.34D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00233 0.00268 0.00724 0.01466 Eigenvalues --- 0.01913 0.02106 0.02122 0.02139 0.02145 Eigenvalues --- 0.02160 0.02303 0.03771 0.04804 0.04901 Eigenvalues --- 0.05119 0.05356 0.05638 0.05717 0.05772 Eigenvalues --- 0.06097 0.07550 0.07617 0.15095 0.15845 Eigenvalues --- 0.15965 0.15978 0.15998 0.16001 0.16010 Eigenvalues --- 0.16066 0.16103 0.16217 0.16716 0.18610 Eigenvalues --- 0.19620 0.21511 0.22054 0.23104 0.24378 Eigenvalues --- 0.26158 0.28476 0.28708 0.29080 0.30084 Eigenvalues --- 0.33865 0.34065 0.34077 0.34147 0.34205 Eigenvalues --- 0.34209 0.34419 0.34873 0.35035 0.35146 Eigenvalues --- 0.35184 0.35631 0.39104 0.42090 0.44573 Eigenvalues --- 0.45925 0.46214 0.50927 0.77346 1.08371 Eigenvalues --- 1.77816 RFO step: Lambda=-3.40763552D-04 EMin= 1.49471146D-03 Quartic linear search produced a step of 0.13098. Iteration 1 RMS(Cart)= 0.02703712 RMS(Int)= 0.00088285 Iteration 2 RMS(Cart)= 0.00091205 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83860 -0.00104 0.00016 -0.00226 -0.00210 2.83650 R2 2.96296 -0.00136 -0.00020 -0.00472 -0.00492 2.95804 R3 2.90870 0.00102 0.00113 0.00296 0.00409 2.91279 R4 2.07383 -0.00029 -0.00012 -0.00039 -0.00051 2.07333 R5 2.61863 -0.00011 -0.00052 -0.00073 -0.00125 2.61738 R6 2.83703 -0.00134 -0.00025 -0.00470 -0.00495 2.83209 R7 2.64472 0.00073 0.00030 0.00161 0.00192 2.64663 R8 2.05293 -0.00030 0.00002 -0.00064 -0.00062 2.05231 R9 2.69406 -0.00089 0.00021 -0.00193 -0.00172 2.69235 R10 2.05553 0.00005 0.00000 0.00009 0.00010 2.05562 R11 2.56385 0.00099 0.00010 0.00207 0.00217 2.56602 R12 2.04962 0.00006 0.00000 0.00021 0.00022 2.04984 R13 2.81045 -0.00001 0.00044 -0.00152 -0.00108 2.80937 R14 2.05729 -0.00110 0.00010 -0.00235 -0.00225 2.05504 R15 3.04100 0.00158 0.00013 0.00615 0.00628 3.04727 R16 2.06586 0.00063 -0.00046 0.00019 -0.00027 2.06558 R17 2.29641 -0.00136 -0.00019 -0.00110 -0.00128 2.29513 R18 2.28672 -0.00056 0.00080 0.00010 0.00089 2.28761 R19 2.06626 -0.00013 -0.00067 0.00002 -0.00065 2.06561 R20 2.06885 -0.00071 0.00024 -0.00188 -0.00164 2.06722 R21 2.06368 0.00079 -0.00026 0.00189 0.00163 2.06531 R22 2.07072 -0.00010 -0.00018 -0.00042 -0.00060 2.07011 R23 2.06630 0.00010 0.00003 0.00028 0.00031 2.06661 R24 2.07035 -0.00048 0.00060 -0.00143 -0.00083 2.06953 A1 1.92910 -0.00046 0.00415 0.00105 0.00517 1.93427 A2 1.99278 0.00023 -0.00364 0.00394 0.00027 1.99305 A3 1.85223 -0.00017 0.00085 -0.00556 -0.00473 1.84750 A4 1.92944 0.00048 -0.00093 0.00515 0.00423 1.93367 A5 1.85167 0.00011 -0.00079 -0.00218 -0.00298 1.84869 A6 1.90145 -0.00022 0.00058 -0.00344 -0.00286 1.89859 A7 2.11414 0.00060 0.00200 0.00334 0.00534 2.11948 A8 2.11664 -0.00091 -0.00200 -0.00390 -0.00589 2.11075 A9 2.05241 0.00030 0.00000 0.00058 0.00054 2.05295 A10 2.11488 0.00001 -0.00042 -0.00051 -0.00097 2.11391 A11 2.08773 0.00006 0.00061 0.00102 0.00163 2.08936 A12 2.08028 -0.00007 -0.00008 -0.00044 -0.00053 2.07976 A13 2.15158 -0.00026 0.00046 -0.00062 -0.00020 2.15139 A14 2.06432 0.00037 -0.00049 0.00172 0.00124 2.06557 A15 2.06720 -0.00011 0.00002 -0.00115 -0.00112 2.06608 A16 2.07163 0.00001 0.00026 0.00035 0.00053 2.07217 A17 2.09269 -0.00019 0.00001 -0.00141 -0.00140 2.09129 A18 2.11879 0.00018 -0.00020 0.00115 0.00094 2.11973 A19 2.11330 -0.00011 -0.00106 -0.00153 -0.00265 2.11065 A20 2.12871 -0.00037 0.00139 -0.00100 0.00041 2.12911 A21 2.04044 0.00049 -0.00032 0.00279 0.00248 2.04293 A22 2.06053 0.00005 0.00088 0.00152 0.00235 2.06288 A23 1.89275 -0.00142 -0.00043 -0.00807 -0.00849 1.88426 A24 1.92373 0.00037 0.00131 0.00535 0.00663 1.93036 A25 1.83133 0.00154 0.00070 0.00146 0.00219 1.83352 A26 1.93390 -0.00044 0.00047 -0.00128 -0.00084 1.93306 A27 1.80050 -0.00011 -0.00365 0.00026 -0.00339 1.79711 A28 1.98992 0.00339 0.00186 0.01256 0.01435 2.00427 A29 2.03992 -0.00385 -0.00201 -0.01316 -0.01524 2.02468 A30 2.25314 0.00048 0.00015 0.00101 0.00108 2.25422 A31 1.94825 -0.00014 0.00286 -0.00027 0.00259 1.95084 A32 1.87953 -0.00046 -0.00121 -0.00130 -0.00253 1.87700 A33 1.95704 0.00020 -0.00136 -0.00100 -0.00236 1.95468 A34 1.87824 0.00058 -0.00009 0.00517 0.00508 1.88332 A35 1.90685 -0.00027 -0.00029 -0.00335 -0.00363 1.90321 A36 1.89124 0.00011 0.00007 0.00114 0.00119 1.89243 A37 1.95300 0.00006 0.00119 -0.00041 0.00078 1.95378 A38 1.90011 0.00020 -0.00021 0.00114 0.00092 1.90103 A39 1.96145 -0.00092 -0.00027 -0.00399 -0.00426 1.95719 A40 1.87665 -0.00012 0.00063 -0.00028 0.00034 1.87699 A41 1.90112 0.00041 0.00004 0.00146 0.00149 1.90262 A42 1.86767 0.00041 -0.00144 0.00235 0.00091 1.86858 D1 1.60318 -0.00029 0.00192 -0.01615 -0.01420 1.58898 D2 -1.54195 -0.00022 0.00248 -0.00773 -0.00523 -1.54718 D3 -2.49175 0.00016 0.00130 -0.00531 -0.00402 -2.49577 D4 0.64631 0.00022 0.00186 0.00311 0.00496 0.65126 D5 -0.39707 -0.00010 0.00043 -0.01107 -0.01064 -0.40771 D6 2.74099 -0.00004 0.00099 -0.00265 -0.00167 2.73932 D7 1.27182 -0.00003 -0.00454 -0.00738 -0.01192 1.25990 D8 -2.95339 0.00031 -0.00376 -0.00205 -0.00581 -2.95920 D9 -0.87438 0.00027 -0.00529 -0.00208 -0.00735 -0.88173 D10 -0.95180 -0.00035 -0.00224 -0.01724 -0.01949 -0.97129 D11 1.10617 0.00000 -0.00146 -0.01191 -0.01338 1.09279 D12 -3.09800 -0.00004 -0.00299 -0.01193 -0.01493 -3.11293 D13 -3.01077 -0.00040 -0.00198 -0.01460 -0.01657 -3.02734 D14 -0.95279 -0.00006 -0.00120 -0.00926 -0.01047 -0.96325 D15 1.12622 -0.00009 -0.00273 -0.00929 -0.01201 1.11421 D16 0.98963 -0.00019 -0.00330 -0.04203 -0.04533 0.94430 D17 3.06146 -0.00017 -0.00193 -0.04189 -0.04383 3.01763 D18 -1.15588 -0.00009 -0.00403 -0.04066 -0.04470 -1.20058 D19 -3.10548 -0.00024 -0.00131 -0.03335 -0.03465 -3.14013 D20 -1.03365 -0.00022 0.00005 -0.03321 -0.03315 -1.06681 D21 1.03219 -0.00014 -0.00205 -0.03199 -0.03402 0.99817 D22 -1.07724 0.00004 -0.00246 -0.03508 -0.03755 -1.11479 D23 0.99459 0.00006 -0.00109 -0.03495 -0.03605 0.95854 D24 3.06043 0.00014 -0.00319 -0.03372 -0.03692 3.02351 D25 3.09755 0.00012 0.00373 0.01727 0.02107 3.11861 D26 -0.01761 0.00017 0.00057 0.01364 0.01423 -0.00339 D27 -0.04063 0.00006 0.00321 0.00917 0.01239 -0.02824 D28 3.12739 0.00011 0.00004 0.00553 0.00555 3.13294 D29 -3.06976 -0.00003 -0.00022 -0.00626 -0.00645 -3.07622 D30 1.13566 -0.00096 -0.00140 -0.00280 -0.00418 1.13148 D31 -0.82348 -0.00026 0.00247 -0.00152 0.00100 -0.82247 D32 0.06842 0.00003 0.00032 0.00187 0.00220 0.07061 D33 -2.00934 -0.00090 -0.00086 0.00534 0.00447 -2.00488 D34 2.31470 -0.00019 0.00302 0.00662 0.00966 2.32436 D35 -0.01074 -0.00017 -0.00247 -0.01187 -0.01434 -0.02508 D36 -3.13831 -0.00011 -0.00185 -0.00753 -0.00940 3.13547 D37 3.10453 -0.00022 0.00071 -0.00823 -0.00751 3.09702 D38 -0.02304 -0.00016 0.00132 -0.00389 -0.00257 -0.02561 D39 0.03352 0.00015 -0.00223 0.00210 -0.00016 0.03337 D40 -3.12057 0.00016 0.00082 0.01021 0.01100 -3.10957 D41 -3.12211 0.00009 -0.00285 -0.00222 -0.00508 -3.12719 D42 0.00698 0.00011 0.00020 0.00588 0.00607 0.01306 D43 -0.00189 -0.00007 0.00582 0.00928 0.01509 0.01320 D44 3.09703 0.00008 0.00586 0.01689 0.02274 3.11977 D45 -3.13079 -0.00008 0.00272 0.00107 0.00376 -3.12703 D46 -0.03187 0.00007 0.00276 0.00867 0.01142 -0.02045 D47 -0.04799 -0.00003 -0.00495 -0.01131 -0.01625 -0.06425 D48 2.06171 -0.00064 -0.00441 -0.01968 -0.02408 2.03764 D49 -2.28951 -0.00018 -0.00806 -0.01920 -0.02723 -2.31674 D50 3.13419 -0.00015 -0.00503 -0.01846 -0.02350 3.11069 D51 -1.03928 -0.00077 -0.00449 -0.02683 -0.03132 -1.07061 D52 0.89268 -0.00031 -0.00814 -0.02634 -0.03448 0.85820 D53 1.11759 -0.00050 -0.00249 -0.08817 -0.09069 1.02690 D54 -2.04429 0.00066 -0.00785 -0.06907 -0.07694 -2.12124 D55 -1.09935 -0.00068 -0.00374 -0.08618 -0.08991 -1.18927 D56 2.02195 0.00049 -0.00910 -0.06707 -0.07616 1.94578 D57 -3.12557 -0.00075 -0.00302 -0.08544 -0.08844 3.06918 D58 -0.00427 0.00042 -0.00838 -0.06633 -0.07469 -0.07896 Item Value Threshold Converged? Maximum Force 0.003847 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.187185 0.001800 NO RMS Displacement 0.027005 0.001200 NO Predicted change in Energy=-1.963351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017931 0.090806 -0.007197 2 6 0 0.024336 0.018500 1.492056 3 6 0 1.192335 -0.214511 2.199072 4 6 0 1.195415 -0.253556 3.599063 5 6 0 0.031021 -0.031985 4.389598 6 6 0 -1.151667 0.191736 3.761087 7 6 0 -1.240688 0.190107 2.277100 8 7 0 -2.219688 -1.039791 1.917626 9 8 0 -1.764733 -2.140404 2.155843 10 8 0 -3.299469 -0.741992 1.458470 11 1 0 -1.798965 1.059993 1.921565 12 1 0 -2.076395 0.347148 4.311846 13 1 0 0.103075 -0.045933 5.471839 14 1 0 2.137212 -0.445729 4.108348 15 1 0 2.127240 -0.351957 1.663783 16 6 0 -0.256598 -1.318298 -0.631144 17 1 0 -1.296554 -1.626282 -0.495307 18 1 0 -0.064799 -1.246169 -1.705706 19 1 0 0.400078 -2.085766 -0.213731 20 6 0 -0.949340 1.142789 -0.584759 21 1 0 -0.772543 2.137562 -0.161443 22 1 0 -0.794181 1.211923 -1.665088 23 1 0 -1.998115 0.869442 -0.427613 24 1 0 1.042118 0.354797 -0.298921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501009 0.000000 3 C 2.517949 1.385059 0.000000 4 C 3.809221 2.425885 1.400539 0.000000 5 C 4.398529 2.897989 2.486035 1.424729 0.000000 6 C 3.946911 2.561541 2.845922 2.394437 1.357877 7 C 2.609980 1.498676 2.467673 2.806959 2.475726 8 N 3.160716 2.517287 3.521676 3.886943 3.491706 9 O 3.582587 2.881362 3.529190 3.795464 3.558064 10 O 3.721139 3.409861 4.582907 5.002468 4.493082 11 H 2.821446 2.143271 3.263318 3.675013 3.260744 12 H 4.806874 3.531613 3.932413 3.402006 2.142659 13 H 5.481403 3.981083 3.453391 2.177981 1.084726 14 H 4.660143 3.394810 2.142799 1.087789 2.164793 15 H 2.727160 2.142180 1.086035 2.150183 3.453488 16 C 1.565328 2.524665 3.365692 4.597463 5.190875 17 H 2.216870 2.898218 3.930311 4.985795 5.307215 18 H 2.163164 3.439915 4.229893 5.542020 6.215799 19 H 2.219495 2.734745 3.154503 4.304295 5.054192 20 C 1.541382 2.554454 3.765469 4.904500 5.204367 21 H 2.199511 2.803480 3.868466 4.871520 5.105353 22 H 2.159869 3.473009 4.573041 5.815274 6.235984 23 H 2.201696 2.915397 4.272400 5.260597 5.304290 24 H 1.097158 2.087242 2.566447 3.948149 4.811874 6 7 8 9 10 6 C 0.000000 7 C 1.486656 0.000000 8 N 2.460828 1.612548 0.000000 9 O 2.896814 2.391778 1.214529 0.000000 10 O 3.284348 2.403651 1.210551 2.190274 0.000000 11 H 2.134644 1.093060 2.141521 3.209143 2.390213 12 H 1.087479 2.205280 2.770636 3.306569 3.289968 13 H 2.134839 3.473870 4.360667 4.344116 5.307441 14 H 3.368038 3.894608 4.912714 4.680745 6.055339 15 H 3.930078 3.465967 4.408326 4.311393 5.444579 16 C 4.730015 3.420760 3.229166 3.273778 3.735997 17 H 4.630666 3.314910 2.649225 2.740822 2.934430 18 H 5.756272 4.394126 4.220743 4.312886 4.552943 19 H 4.836745 3.751793 3.535523 3.210027 4.276521 20 C 4.453293 3.030301 3.555189 4.353748 3.640095 21 H 4.395022 3.155667 4.063536 4.965405 4.159484 22 H 5.532808 4.096868 4.465213 5.174899 4.455432 23 H 4.326773 2.889751 3.032228 3.973397 2.801348 24 H 4.617678 3.445898 4.182982 4.486681 4.810483 11 12 13 14 15 11 H 0.000000 12 H 2.509693 0.000000 13 H 4.176754 2.500037 0.000000 14 H 4.747916 4.292383 2.481262 0.000000 15 H 4.180327 5.017124 4.323445 2.446382 0.000000 16 C 3.814641 5.524357 6.244572 5.380938 3.447200 17 H 3.648254 5.254645 6.329557 5.863283 4.243576 18 H 4.634955 6.541873 7.279141 6.268395 4.118022 19 H 4.392161 5.703756 6.047714 4.938393 3.084517 20 C 2.647712 5.087243 6.261231 5.837418 4.093355 21 H 2.560004 4.991586 6.104771 5.776779 4.235315 22 H 3.727836 6.173788 7.302260 6.683819 4.697000 23 H 2.365292 4.768793 6.329016 6.277384 4.783755 24 H 3.674182 5.566360 5.860381 4.611301 2.351425 16 17 18 19 20 16 C 0.000000 17 H 1.093075 0.000000 18 H 1.093925 1.768268 0.000000 19 H 1.092915 1.780160 1.773984 0.000000 20 C 2.557145 2.792188 2.783173 3.518829 0.000000 21 H 3.525590 3.814784 3.786196 4.383409 1.095457 22 H 2.785687 3.110655 2.564345 3.795714 1.093602 23 H 2.803661 2.593339 3.138000 3.811867 1.095146 24 H 2.143894 3.071258 2.401541 2.525039 2.160680 21 22 23 24 21 H 0.000000 22 H 1.765850 0.000000 23 H 1.783537 1.760141 0.000000 24 H 2.547576 2.443987 3.086169 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502761 -1.228673 0.118199 2 6 0 0.045477 -0.869507 0.136983 3 6 0 -0.917876 -1.733375 -0.357052 4 6 0 -2.278143 -1.403083 -0.311353 5 6 0 -2.770091 -0.194507 0.260647 6 6 0 -1.879440 0.703706 0.754391 7 6 0 -0.416914 0.445459 0.687518 8 7 0 0.172010 1.613853 -0.254996 9 8 0 -0.161532 1.545573 -1.420830 10 8 0 0.873274 2.434685 0.292633 11 1 0 0.056438 0.646425 1.652054 12 1 0 -2.195171 1.651404 1.184263 13 1 0 -3.838295 -0.008685 0.292952 14 1 0 -2.995845 -2.112480 -0.717485 15 1 0 -0.619691 -2.691937 -0.771439 16 6 0 2.181905 -0.729857 -1.200966 17 1 0 2.299155 0.356866 -1.210835 18 1 0 3.179538 -1.176222 -1.247430 19 1 0 1.624470 -1.036519 -2.089610 20 6 0 2.288079 -0.746871 1.353918 21 1 0 1.829350 -1.087087 2.288716 22 1 0 3.300050 -1.159531 1.314027 23 1 0 2.386540 0.343503 1.380998 24 1 0 1.540913 -2.324523 0.080617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181156 0.9171683 0.6808763 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.2403374569 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006900 0.004017 0.002542 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977069525 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179704 -0.000591064 -0.000250540 2 6 -0.000261161 -0.000051708 -0.000098640 3 6 0.000153800 0.000059680 -0.000375487 4 6 -0.000045437 0.000118061 0.000284908 5 6 0.000366930 -0.000142696 0.000096542 6 6 -0.000656882 -0.000130826 -0.000449416 7 6 0.000992320 0.001340779 0.000702266 8 7 -0.000919763 -0.003836545 -0.000750792 9 8 -0.000878222 0.001889573 0.000218547 10 8 0.000933918 0.000526375 0.000438282 11 1 -0.000427748 0.000048782 -0.000121731 12 1 0.000430105 0.000146693 0.000092617 13 1 0.000022112 0.000068473 0.000004687 14 1 -0.000076043 -0.000270719 0.000045572 15 1 -0.000021247 0.000182716 0.000041874 16 6 0.000051637 0.000768916 -0.000506445 17 1 0.000211201 -0.000065015 0.000159630 18 1 0.000132548 -0.000034233 0.000212609 19 1 -0.000036356 -0.000313995 0.000048485 20 6 -0.000495988 0.000021902 -0.000351966 21 1 0.000098234 0.000067612 -0.000074513 22 1 0.000239379 0.000099401 0.000110304 23 1 0.000190675 -0.000091440 0.000319764 24 1 0.000175695 0.000189278 0.000203441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836545 RMS 0.000635666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997975 RMS 0.000337567 Search for a local minimum. Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -1.63D-04 DEPred=-1.96D-04 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 3.9314D+00 7.6236D-01 Trust test= 8.31D-01 RLast= 2.54D-01 DXMaxT set to 2.34D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00219 0.00238 0.00358 0.00714 0.01242 Eigenvalues --- 0.01858 0.02038 0.02116 0.02139 0.02142 Eigenvalues --- 0.02160 0.02310 0.03526 0.04752 0.04899 Eigenvalues --- 0.05130 0.05381 0.05600 0.05687 0.05769 Eigenvalues --- 0.06035 0.07498 0.07733 0.13799 0.15839 Eigenvalues --- 0.15950 0.15980 0.15997 0.16002 0.16013 Eigenvalues --- 0.16032 0.16081 0.16176 0.16620 0.18697 Eigenvalues --- 0.19570 0.20870 0.22005 0.22965 0.24475 Eigenvalues --- 0.25686 0.27956 0.28517 0.29090 0.29962 Eigenvalues --- 0.33880 0.34050 0.34073 0.34141 0.34192 Eigenvalues --- 0.34210 0.34388 0.34853 0.35030 0.35146 Eigenvalues --- 0.35184 0.35278 0.39116 0.42069 0.44553 Eigenvalues --- 0.45893 0.46002 0.51012 0.76989 1.09533 Eigenvalues --- 1.78840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.26363074D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85237 0.14763 Iteration 1 RMS(Cart)= 0.02901017 RMS(Int)= 0.00074208 Iteration 2 RMS(Cart)= 0.00078677 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83650 0.00013 0.00031 0.00043 0.00074 2.83723 R2 2.95804 -0.00034 0.00073 -0.00609 -0.00536 2.95268 R3 2.91279 0.00005 -0.00060 0.00464 0.00404 2.91683 R4 2.07333 0.00015 0.00007 0.00016 0.00024 2.07356 R5 2.61738 0.00005 0.00018 -0.00065 -0.00046 2.61692 R6 2.83209 0.00044 0.00073 0.00010 0.00083 2.83292 R7 2.64663 0.00016 -0.00028 0.00161 0.00132 2.64795 R8 2.05231 -0.00006 0.00009 -0.00038 -0.00029 2.05202 R9 2.69235 -0.00023 0.00025 -0.00169 -0.00144 2.69090 R10 2.05562 0.00001 -0.00001 0.00006 0.00005 2.05567 R11 2.56602 0.00034 -0.00032 0.00163 0.00132 2.56733 R12 2.04984 0.00000 -0.00003 0.00012 0.00009 2.04992 R13 2.80937 -0.00008 0.00016 0.00019 0.00036 2.80973 R14 2.05504 -0.00030 0.00033 -0.00209 -0.00176 2.05328 R15 3.04727 0.00162 -0.00093 0.00801 0.00709 3.05436 R16 2.06558 0.00030 0.00004 0.00124 0.00128 2.06687 R17 2.29513 -0.00200 0.00019 -0.00357 -0.00338 2.29175 R18 2.28761 -0.00087 -0.00013 0.00157 0.00143 2.28904 R19 2.06561 -0.00016 0.00010 -0.00124 -0.00114 2.06447 R20 2.06722 -0.00019 0.00024 -0.00132 -0.00108 2.06614 R21 2.06531 0.00022 -0.00024 0.00155 0.00130 2.06662 R22 2.07011 0.00004 0.00009 -0.00035 -0.00026 2.06985 R23 2.06661 -0.00007 -0.00005 0.00009 0.00005 2.06666 R24 2.06953 -0.00011 0.00012 -0.00064 -0.00052 2.06901 A1 1.93427 0.00035 -0.00076 0.01353 0.01278 1.94705 A2 1.99305 -0.00014 -0.00004 -0.00505 -0.00514 1.98791 A3 1.84750 -0.00017 0.00070 -0.00690 -0.00621 1.84129 A4 1.93367 -0.00008 -0.00062 0.00238 0.00175 1.93542 A5 1.84869 -0.00005 0.00044 -0.00260 -0.00213 1.84656 A6 1.89859 0.00010 0.00042 -0.00206 -0.00166 1.89693 A7 2.11948 -0.00074 -0.00079 -0.00097 -0.00178 2.11770 A8 2.11075 0.00074 0.00087 0.00239 0.00324 2.11399 A9 2.05295 0.00001 -0.00008 -0.00138 -0.00147 2.05148 A10 2.11391 0.00007 0.00014 0.00098 0.00111 2.11502 A11 2.08936 -0.00003 -0.00024 0.00026 0.00003 2.08938 A12 2.07976 -0.00004 0.00008 -0.00115 -0.00106 2.07869 A13 2.15139 -0.00006 0.00003 -0.00029 -0.00027 2.15111 A14 2.06557 0.00008 -0.00018 0.00068 0.00051 2.06608 A15 2.06608 -0.00002 0.00016 -0.00043 -0.00026 2.06582 A16 2.07217 0.00007 -0.00008 0.00001 -0.00007 2.07209 A17 2.09129 -0.00005 0.00021 -0.00058 -0.00037 2.09092 A18 2.11973 -0.00002 -0.00014 0.00058 0.00044 2.12017 A19 2.11065 0.00007 0.00039 -0.00099 -0.00059 2.11005 A20 2.12911 -0.00033 -0.00006 -0.00079 -0.00086 2.12825 A21 2.04293 0.00026 -0.00037 0.00199 0.00161 2.04454 A22 2.06288 -0.00017 -0.00035 0.00118 0.00082 2.06370 A23 1.88426 0.00066 0.00125 0.00389 0.00512 1.88938 A24 1.93036 -0.00010 -0.00098 -0.00023 -0.00120 1.92915 A25 1.83352 -0.00037 -0.00032 0.00461 0.00427 1.83779 A26 1.93306 0.00017 0.00012 -0.00089 -0.00076 1.93230 A27 1.79711 -0.00021 0.00050 -0.00971 -0.00920 1.78792 A28 2.00427 0.00038 -0.00212 0.01115 0.00903 2.01330 A29 2.02468 -0.00106 0.00225 -0.01232 -0.01007 2.01460 A30 2.25422 0.00068 -0.00016 0.00116 0.00100 2.25522 A31 1.95084 -0.00003 -0.00038 0.00268 0.00229 1.95314 A32 1.87700 -0.00003 0.00037 -0.00182 -0.00145 1.87555 A33 1.95468 0.00026 0.00035 -0.00154 -0.00119 1.95349 A34 1.88332 0.00011 -0.00075 0.00491 0.00416 1.88748 A35 1.90321 -0.00021 0.00054 -0.00345 -0.00292 1.90030 A36 1.89243 -0.00010 -0.00018 -0.00054 -0.00072 1.89171 A37 1.95378 0.00004 -0.00012 0.00093 0.00081 1.95459 A38 1.90103 -0.00007 -0.00014 -0.00023 -0.00037 1.90067 A39 1.95719 -0.00035 0.00063 -0.00567 -0.00504 1.95215 A40 1.87699 -0.00005 -0.00005 -0.00051 -0.00056 1.87644 A41 1.90262 0.00013 -0.00022 0.00259 0.00237 1.90499 A42 1.86858 0.00033 -0.00013 0.00316 0.00303 1.87161 D1 1.58898 -0.00007 0.00210 -0.01682 -0.01472 1.57425 D2 -1.54718 -0.00022 0.00077 -0.02558 -0.02481 -1.57199 D3 -2.49577 0.00000 0.00059 -0.00638 -0.00580 -2.50157 D4 0.65126 -0.00015 -0.00073 -0.01514 -0.01589 0.63537 D5 -0.40771 -0.00008 0.00157 -0.01655 -0.01496 -0.42267 D6 2.73932 -0.00023 0.00025 -0.02531 -0.02505 2.71427 D7 1.25990 -0.00003 0.00176 -0.00701 -0.00523 1.25467 D8 -2.95920 0.00008 0.00086 -0.00062 0.00026 -2.95894 D9 -0.88173 0.00008 0.00109 -0.00334 -0.00224 -0.88398 D10 -0.97129 -0.00005 0.00288 -0.01267 -0.00982 -0.98111 D11 1.09279 0.00006 0.00198 -0.00628 -0.00433 1.08847 D12 -3.11293 0.00006 0.00220 -0.00901 -0.00682 -3.11975 D13 -3.02734 -0.00009 0.00245 -0.00996 -0.00752 -3.03486 D14 -0.96325 0.00001 0.00155 -0.00357 -0.00203 -0.96528 D15 1.11421 0.00001 0.00177 -0.00630 -0.00452 1.10969 D16 0.94430 -0.00014 0.00669 -0.02287 -0.01617 0.92813 D17 3.01763 -0.00023 0.00647 -0.02308 -0.01660 3.00103 D18 -1.20058 -0.00008 0.00660 -0.02276 -0.01614 -1.21673 D19 -3.14013 0.00015 0.00512 -0.00659 -0.00149 3.14157 D20 -1.06681 0.00006 0.00489 -0.00680 -0.00192 -1.06872 D21 0.99817 0.00021 0.00502 -0.00648 -0.00146 0.99671 D22 -1.11479 0.00010 0.00554 -0.00960 -0.00406 -1.11885 D23 0.95854 0.00001 0.00532 -0.00981 -0.00449 0.95405 D24 3.02351 0.00016 0.00545 -0.00949 -0.00404 3.01948 D25 3.11861 -0.00002 -0.00311 0.00412 0.00103 3.11964 D26 -0.00339 -0.00006 -0.00210 -0.00169 -0.00379 -0.00717 D27 -0.02824 0.00012 -0.00183 0.01261 0.01078 -0.01746 D28 3.13294 0.00009 -0.00082 0.00680 0.00597 3.13891 D29 -3.07622 0.00019 0.00095 0.00856 0.00952 -3.06670 D30 1.13148 0.00026 0.00062 -0.00137 -0.00075 1.13072 D31 -0.82247 0.00020 -0.00015 0.00811 0.00797 -0.81451 D32 0.07061 0.00005 -0.00032 0.00012 -0.00020 0.07042 D33 -2.00488 0.00013 -0.00066 -0.00981 -0.01047 -2.01535 D34 2.32436 0.00006 -0.00143 -0.00032 -0.00175 2.32261 D35 -0.02508 -0.00019 0.00212 -0.01652 -0.01440 -0.03949 D36 3.13547 -0.00018 0.00139 -0.01431 -0.01293 3.12254 D37 3.09702 -0.00015 0.00111 -0.01072 -0.00961 3.08742 D38 -0.02561 -0.00014 0.00038 -0.00851 -0.00813 -0.03374 D39 0.03337 0.00005 0.00002 0.00597 0.00599 0.03936 D40 -3.10957 0.00015 -0.00162 0.01175 0.01012 -3.09945 D41 -3.12719 0.00004 0.00075 0.00378 0.00452 -3.12267 D42 0.01306 0.00014 -0.00090 0.00955 0.00865 0.02171 D43 0.01320 0.00014 -0.00223 0.00723 0.00500 0.01820 D44 3.11977 0.00019 -0.00336 0.01457 0.01121 3.13098 D45 -3.12703 0.00005 -0.00056 0.00135 0.00079 -3.12623 D46 -0.02045 0.00010 -0.00169 0.00870 0.00701 -0.01344 D47 -0.06425 -0.00019 0.00240 -0.01024 -0.00784 -0.07208 D48 2.03764 0.00027 0.00355 -0.00086 0.00270 2.04033 D49 -2.31674 -0.00007 0.00402 -0.01010 -0.00607 -2.32281 D50 3.11069 -0.00023 0.00347 -0.01718 -0.01372 3.09698 D51 -1.07061 0.00024 0.00462 -0.00781 -0.00318 -1.07379 D52 0.85820 -0.00011 0.00509 -0.01704 -0.01196 0.84625 D53 1.02690 0.00040 0.01339 0.06372 0.07713 1.10403 D54 -2.12124 -0.00009 0.01136 0.06089 0.07227 -2.04897 D55 -1.18927 0.00043 0.01327 0.05724 0.07050 -1.11876 D56 1.94578 -0.00005 0.01124 0.05441 0.06564 2.01142 D57 3.06918 0.00047 0.01306 0.06044 0.07349 -3.14052 D58 -0.07896 -0.00002 0.01103 0.05760 0.06863 -0.01033 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.150473 0.001800 NO RMS Displacement 0.028974 0.001200 NO Predicted change in Energy=-9.322021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014443 0.084742 -0.007507 2 6 0 0.020966 0.010459 1.492040 3 6 0 1.190619 -0.220282 2.196582 4 6 0 1.197492 -0.263078 3.597147 5 6 0 0.038397 -0.030919 4.391047 6 6 0 -1.145442 0.200496 3.765992 7 6 0 -1.240321 0.189690 2.282217 8 7 0 -2.237780 -1.031674 1.927582 9 8 0 -1.838274 -2.134554 2.235470 10 8 0 -3.282793 -0.714389 1.403608 11 1 0 -1.797081 1.060236 1.923842 12 1 0 -2.063756 0.374162 4.320180 13 1 0 0.115522 -0.039190 5.473041 14 1 0 2.138699 -0.465490 4.103604 15 1 0 2.124290 -0.357673 1.659441 16 6 0 -0.233315 -1.317496 -0.650719 17 1 0 -1.265744 -1.649581 -0.519194 18 1 0 -0.039155 -1.225618 -1.722764 19 1 0 0.437854 -2.078353 -0.242550 20 6 0 -0.965193 1.132575 -0.577428 21 1 0 -0.807101 2.123435 -0.138194 22 1 0 -0.802174 1.220580 -1.655250 23 1 0 -2.009069 0.836915 -0.430292 24 1 0 1.035940 0.367437 -0.291507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501400 0.000000 3 C 2.516830 1.384813 0.000000 4 C 3.809739 2.427038 1.401236 0.000000 5 C 4.400139 2.899354 2.485789 1.423964 0.000000 6 C 3.949433 2.562709 2.845572 2.394316 1.358573 7 C 2.613099 1.499116 2.466755 2.806594 2.476076 8 N 3.172296 2.525405 3.533360 3.896060 3.500165 9 O 3.659068 2.934372 3.583314 3.817389 3.548758 10 O 3.674455 3.383497 4.569941 5.008817 4.519095 11 H 2.821935 2.143310 3.261972 3.676762 3.262928 12 H 4.809527 3.532240 3.931156 3.400674 2.141999 13 H 5.482881 3.982434 3.453087 2.177100 1.084771 14 H 4.660092 3.395820 2.143763 1.087815 2.163965 15 H 2.725051 2.141849 1.085882 2.150025 3.452447 16 C 1.562490 2.533681 3.367282 4.604712 5.210423 17 H 2.215532 2.907992 3.930910 4.993414 5.332102 18 H 2.159172 3.444774 4.228985 5.545920 6.229928 19 H 2.216642 2.746950 3.157284 4.314573 5.081512 20 C 1.543519 2.552323 3.764688 4.904298 5.200640 21 H 2.201882 2.794284 3.864592 4.864835 5.086269 22 H 2.161492 3.470935 4.569892 5.812709 6.231414 23 H 2.199798 2.915378 4.272719 5.264246 5.309478 24 H 1.097282 2.082942 2.561235 3.942751 4.804174 6 7 8 9 10 6 C 0.000000 7 C 1.486844 0.000000 8 N 2.468035 1.616298 0.000000 9 O 2.876625 2.400383 1.212742 0.000000 10 O 3.314535 2.400209 1.211309 2.189862 0.000000 11 H 2.134784 1.093739 2.137830 3.210216 2.372188 12 H 1.086547 2.205758 2.780501 3.269635 3.343260 13 H 2.135766 3.474486 4.369593 4.323163 5.344598 14 H 3.367952 3.894161 4.920285 4.700214 6.061725 15 H 3.929409 3.465266 4.421971 4.380756 5.424873 16 C 4.758530 3.447866 3.278293 3.401993 3.726031 17 H 4.669055 3.351338 2.704325 2.855023 2.939428 18 H 5.777899 4.414269 4.265746 4.441915 4.533955 19 H 4.875283 3.786124 3.600559 3.365189 4.291089 20 C 4.445960 3.023624 3.546622 4.398727 3.564695 21 H 4.365185 3.128170 4.033484 4.982777 4.069331 22 H 5.527049 4.093698 4.468814 5.241004 4.387960 23 H 4.331244 2.892677 3.017201 3.995633 2.718843 24 H 4.609728 3.440497 4.195129 4.572382 4.763950 11 12 13 14 15 11 H 0.000000 12 H 2.506841 0.000000 13 H 4.178948 2.499840 0.000000 14 H 4.750744 4.290985 2.479987 0.000000 15 H 4.178220 5.015460 4.322051 2.446583 0.000000 16 C 3.837620 5.560760 6.265476 5.381074 3.437499 17 H 3.686984 5.305836 6.356740 5.861959 4.231762 18 H 4.648996 6.570805 7.294597 6.266371 4.107692 19 H 4.420285 5.752511 6.077011 4.937940 3.069589 20 C 2.636973 5.076279 6.256929 5.839523 4.095037 21 H 2.522389 4.951388 6.083925 5.776948 4.240335 22 H 3.718259 6.165532 7.296693 6.682513 4.694918 23 H 2.374185 4.773271 6.334887 6.281438 4.783166 24 H 3.662479 5.556601 5.851712 4.607261 2.348721 16 17 18 19 20 16 C 0.000000 17 H 1.092469 0.000000 18 H 1.093353 1.769986 0.000000 19 H 1.093606 1.778377 1.773620 0.000000 20 C 2.558097 2.798949 2.780362 3.520048 0.000000 21 H 3.525892 3.819839 3.783749 4.383586 1.095319 22 H 2.788281 3.121434 2.563326 3.796887 1.093627 23 H 2.800603 2.596748 3.131308 3.810704 1.094871 24 H 2.139869 3.068869 2.396278 2.518331 2.161416 21 22 23 24 21 H 0.000000 22 H 1.765399 0.000000 23 H 1.784708 1.761908 0.000000 24 H 2.550261 2.442603 3.084113 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509120 -1.222938 0.115756 2 6 0 0.050450 -0.867725 0.133322 3 6 0 -0.909262 -1.740822 -0.350786 4 6 0 -2.271900 -1.416891 -0.308967 5 6 0 -2.770926 -0.212839 0.264539 6 6 0 -1.885121 0.691461 0.757805 7 6 0 -0.420745 0.445310 0.682197 8 7 0 0.162038 1.624899 -0.256607 9 8 0 -0.228506 1.615658 -1.404707 10 8 0 0.916678 2.399283 0.289396 11 1 0 0.056509 0.652384 1.644286 12 1 0 -2.207771 1.631105 1.197751 13 1 0 -3.840604 -0.036457 0.302044 14 1 0 -2.985351 -2.128763 -0.718316 15 1 0 -0.606891 -2.700658 -0.758741 16 6 0 2.196166 -0.762702 -1.209961 17 1 0 2.312454 0.322696 -1.253276 18 1 0 3.192041 -1.213177 -1.236909 19 1 0 1.643285 -1.094876 -2.093113 20 6 0 2.291150 -0.715457 1.345935 21 1 0 1.824512 -1.028252 2.286219 22 1 0 3.299987 -1.137053 1.323012 23 1 0 2.394871 0.374481 1.341647 24 1 0 1.543715 -2.319623 0.105084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150755 0.9139432 0.6766001 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.1873458239 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000120 -0.001961 -0.001317 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977062731 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166984 0.001805919 -0.000427975 2 6 -0.000898027 -0.000594522 0.000396322 3 6 0.000340506 -0.000526104 0.000271448 4 6 0.000139183 0.000026565 -0.000289867 5 6 -0.000414409 0.000025912 0.000089113 6 6 0.000695346 -0.000074146 -0.000966107 7 6 0.000919728 0.001474774 0.000991099 8 7 -0.002566152 -0.001614598 -0.000907921 9 8 0.000724385 0.001350079 -0.000312511 10 8 0.000870087 -0.000614229 0.000218044 11 1 0.000159491 -0.000252483 0.000098355 12 1 -0.000184032 -0.000097145 0.000315169 13 1 -0.000060057 0.000025090 -0.000011727 14 1 -0.000011544 -0.000064011 -0.000045952 15 1 0.000041244 0.000006199 -0.000065323 16 6 0.000619007 -0.000114369 0.000872698 17 1 -0.000609713 0.000023424 0.000204823 18 1 -0.000194043 -0.000302325 -0.000127976 19 1 -0.000045266 -0.000048426 -0.000148234 20 6 0.000040294 -0.001111973 -0.000434797 21 1 0.000130903 0.000107433 0.000000517 22 1 0.000104980 0.000052157 0.000122230 23 1 0.000112091 0.000307005 0.000156343 24 1 0.000252983 0.000209775 0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566152 RMS 0.000627329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001860633 RMS 0.000452685 Search for a local minimum. Step number 16 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= 6.79D-06 DEPred=-9.32D-05 R=-7.29D-02 Trust test=-7.29D-02 RLast= 1.91D-01 DXMaxT set to 1.17D+00 ITU= -1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00224 0.00254 0.00390 0.00679 0.01134 Eigenvalues --- 0.01942 0.02030 0.02113 0.02140 0.02143 Eigenvalues --- 0.02170 0.02307 0.03894 0.04818 0.04940 Eigenvalues --- 0.05172 0.05379 0.05652 0.05730 0.05789 Eigenvalues --- 0.06177 0.07574 0.07793 0.15447 0.15793 Eigenvalues --- 0.15858 0.15981 0.15990 0.15999 0.16002 Eigenvalues --- 0.16047 0.16168 0.16290 0.16768 0.18815 Eigenvalues --- 0.19647 0.21844 0.22105 0.23038 0.24128 Eigenvalues --- 0.25504 0.28438 0.28826 0.29932 0.30726 Eigenvalues --- 0.33883 0.34039 0.34086 0.34180 0.34209 Eigenvalues --- 0.34303 0.34321 0.34920 0.35031 0.35143 Eigenvalues --- 0.35184 0.35262 0.39386 0.42125 0.44548 Eigenvalues --- 0.45919 0.46024 0.51175 0.76609 1.08956 Eigenvalues --- 1.77305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-4.87088566D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49863 0.46765 0.03371 Iteration 1 RMS(Cart)= 0.01415830 RMS(Int)= 0.00017256 Iteration 2 RMS(Cart)= 0.00018920 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83723 -0.00017 -0.00030 -0.00041 -0.00071 2.83653 R2 2.95268 0.00012 0.00285 -0.00094 0.00191 2.95459 R3 2.91683 -0.00062 -0.00216 -0.00042 -0.00258 2.91425 R4 2.07356 0.00029 -0.00010 0.00054 0.00044 2.07400 R5 2.61692 0.00028 0.00027 0.00012 0.00040 2.61732 R6 2.83292 -0.00058 -0.00025 0.00030 0.00005 2.83297 R7 2.64795 -0.00031 -0.00073 0.00004 -0.00069 2.64727 R8 2.05202 0.00007 0.00017 -0.00008 0.00008 2.05210 R9 2.69090 0.00022 0.00078 -0.00019 0.00059 2.69149 R10 2.05567 -0.00002 -0.00003 0.00001 -0.00002 2.05565 R11 2.56733 -0.00019 -0.00073 0.00031 -0.00043 2.56690 R12 2.04992 -0.00002 -0.00005 0.00001 -0.00004 2.04988 R13 2.80973 -0.00060 -0.00014 -0.00051 -0.00065 2.80907 R14 2.05328 0.00030 0.00096 -0.00040 0.00056 2.05383 R15 3.05436 0.00148 -0.00377 0.00727 0.00350 3.05786 R16 2.06687 -0.00031 -0.00063 -0.00001 -0.00065 2.06622 R17 2.29175 -0.00107 0.00174 -0.00223 -0.00050 2.29125 R18 2.28904 -0.00101 -0.00075 -0.00094 -0.00169 2.28735 R19 2.06447 0.00060 0.00060 0.00037 0.00097 2.06543 R20 2.06614 0.00006 0.00060 -0.00044 0.00016 2.06629 R21 2.06662 -0.00005 -0.00071 0.00049 -0.00021 2.06640 R22 2.06985 0.00011 0.00015 0.00009 0.00024 2.07010 R23 2.06666 -0.00010 -0.00003 -0.00019 -0.00022 2.06643 R24 2.06901 -0.00016 0.00029 -0.00037 -0.00008 2.06892 A1 1.94705 -0.00176 -0.00658 -0.00320 -0.00978 1.93727 A2 1.98791 0.00114 0.00257 0.00167 0.00425 1.99216 A3 1.84129 0.00023 0.00328 -0.00058 0.00270 1.84398 A4 1.93542 0.00031 -0.00102 0.00033 -0.00069 1.93473 A5 1.84656 0.00057 0.00117 0.00133 0.00249 1.84905 A6 1.89693 -0.00050 0.00093 0.00051 0.00144 1.89837 A7 2.11770 -0.00013 0.00071 -0.00137 -0.00067 2.11704 A8 2.11399 -0.00016 -0.00143 0.00080 -0.00064 2.11335 A9 2.05148 0.00029 0.00072 0.00058 0.00131 2.05279 A10 2.11502 -0.00023 -0.00052 -0.00035 -0.00086 2.11416 A11 2.08938 0.00007 -0.00007 0.00022 0.00015 2.08953 A12 2.07869 0.00016 0.00055 0.00014 0.00068 2.07938 A13 2.15111 -0.00013 0.00014 -0.00027 -0.00012 2.15099 A14 2.06608 0.00002 -0.00030 0.00042 0.00012 2.06619 A15 2.06582 0.00012 0.00017 -0.00013 0.00003 2.06585 A16 2.07209 0.00002 0.00002 0.00026 0.00029 2.07238 A17 2.09092 0.00004 0.00023 -0.00036 -0.00013 2.09079 A18 2.12017 -0.00007 -0.00025 0.00010 -0.00015 2.12002 A19 2.11005 0.00015 0.00039 0.00012 0.00052 2.11057 A20 2.12825 -0.00028 0.00042 -0.00151 -0.00109 2.12716 A21 2.04454 0.00013 -0.00089 0.00138 0.00049 2.04503 A22 2.06370 -0.00008 -0.00049 -0.00067 -0.00116 2.06254 A23 1.88938 -0.00111 -0.00228 -0.00212 -0.00440 1.88498 A24 1.92915 0.00032 0.00038 0.00189 0.00227 1.93142 A25 1.83779 0.00064 -0.00221 -0.00044 -0.00267 1.83512 A26 1.93230 -0.00003 0.00041 0.00211 0.00251 1.93482 A27 1.78792 0.00028 0.00473 -0.00120 0.00353 1.79145 A28 2.01330 -0.00186 -0.00501 -0.00058 -0.00558 2.00771 A29 2.01460 0.00133 0.00556 -0.00197 0.00360 2.01820 A30 2.25522 0.00054 -0.00054 0.00251 0.00198 2.25720 A31 1.95314 -0.00051 -0.00124 -0.00144 -0.00267 1.95046 A32 1.87555 0.00056 0.00081 0.00127 0.00208 1.87763 A33 1.95349 0.00022 0.00068 0.00110 0.00178 1.95526 A34 1.88748 -0.00010 -0.00226 0.00089 -0.00136 1.88612 A35 1.90030 0.00008 0.00158 -0.00144 0.00015 1.90045 A36 1.89171 -0.00025 0.00032 -0.00032 0.00000 1.89172 A37 1.95459 -0.00017 -0.00043 -0.00073 -0.00116 1.95343 A38 1.90067 -0.00007 0.00015 -0.00013 0.00002 1.90069 A39 1.95215 0.00028 0.00267 -0.00079 0.00188 1.95403 A40 1.87644 0.00000 0.00027 -0.00091 -0.00064 1.87580 A41 1.90499 -0.00010 -0.00124 0.00021 -0.00103 1.90396 A42 1.87161 0.00006 -0.00155 0.00248 0.00093 1.87253 D1 1.57425 0.00006 0.00786 -0.01201 -0.00415 1.57011 D2 -1.57199 0.00037 0.01262 -0.00762 0.00500 -1.56699 D3 -2.50157 -0.00007 0.00304 -0.01290 -0.00985 -2.51142 D4 0.63537 0.00024 0.00780 -0.00850 -0.00070 0.63467 D5 -0.42267 0.00011 0.00786 -0.01171 -0.00385 -0.42653 D6 2.71427 0.00042 0.01261 -0.00731 0.00530 2.71957 D7 1.25467 0.00015 0.00303 -0.00420 -0.00118 1.25349 D8 -2.95894 0.00008 0.00007 -0.00314 -0.00308 -2.96202 D9 -0.88398 0.00026 0.00137 -0.00208 -0.00071 -0.88469 D10 -0.98111 -0.00022 0.00558 -0.00416 0.00142 -0.97968 D11 1.08847 -0.00029 0.00262 -0.00309 -0.00047 1.08799 D12 -3.11975 -0.00011 0.00392 -0.00204 0.00189 -3.11786 D13 -3.03486 -0.00012 0.00433 -0.00570 -0.00138 -3.03624 D14 -0.96528 -0.00019 0.00137 -0.00464 -0.00328 -0.96856 D15 1.10969 -0.00001 0.00267 -0.00359 -0.00091 1.10877 D16 0.92813 0.00071 0.00964 0.01056 0.02019 0.94833 D17 3.00103 0.00056 0.00980 0.00890 0.01870 3.01973 D18 -1.21673 0.00076 0.00960 0.01141 0.02101 -1.19572 D19 3.14157 -0.00050 0.00191 0.00784 0.00975 -3.13187 D20 -1.06872 -0.00066 0.00208 0.00618 0.00826 -1.06046 D21 0.99671 -0.00046 0.00188 0.00868 0.01056 1.00727 D22 -1.11885 0.00007 0.00330 0.00992 0.01322 -1.10562 D23 0.95405 -0.00009 0.00347 0.00827 0.01173 0.96578 D24 3.01948 0.00011 0.00327 0.01077 0.01404 3.03352 D25 3.11964 0.00014 -0.00122 0.00571 0.00448 3.12412 D26 -0.00717 0.00021 0.00142 0.00466 0.00608 -0.00109 D27 -0.01746 -0.00016 -0.00582 0.00146 -0.00436 -0.02182 D28 3.13891 -0.00009 -0.00318 0.00042 -0.00276 3.13615 D29 -3.06670 -0.00034 -0.00456 -0.00164 -0.00620 -3.07290 D30 1.13072 -0.00024 0.00052 0.00111 0.00162 1.13234 D31 -0.81451 -0.00014 -0.00403 0.00270 -0.00133 -0.81584 D32 0.07042 -0.00004 0.00002 0.00259 0.00262 0.07304 D33 -2.01535 0.00006 0.00510 0.00534 0.01044 -2.00491 D34 2.32261 0.00016 0.00055 0.00693 0.00749 2.33010 D35 -0.03949 0.00017 0.00770 -0.00413 0.00358 -0.03591 D36 3.12254 0.00005 0.00680 -0.00520 0.00160 3.12414 D37 3.08742 0.00011 0.00507 -0.00309 0.00198 3.08940 D38 -0.03374 -0.00001 0.00417 -0.00416 0.00001 -0.03374 D39 0.03936 0.00004 -0.00300 0.00228 -0.00071 0.03864 D40 -3.09945 -0.00015 -0.00544 0.00325 -0.00219 -3.10164 D41 -3.12267 0.00016 -0.00210 0.00336 0.00126 -3.12140 D42 0.02171 -0.00002 -0.00454 0.00433 -0.00021 0.02150 D43 0.01820 -0.00024 -0.00301 0.00205 -0.00096 0.01724 D44 3.13098 -0.00034 -0.00639 0.00183 -0.00455 3.12644 D45 -3.12623 -0.00005 -0.00053 0.00107 0.00054 -3.12569 D46 -0.01344 -0.00016 -0.00390 0.00085 -0.00305 -0.01649 D47 -0.07208 0.00025 0.00448 -0.00442 0.00006 -0.07202 D48 2.04033 -0.00075 -0.00054 -0.00796 -0.00850 2.03183 D49 -2.32281 -0.00012 0.00396 -0.00866 -0.00470 -2.32751 D50 3.09698 0.00035 0.00767 -0.00416 0.00351 3.10049 D51 -1.07379 -0.00064 0.00265 -0.00770 -0.00505 -1.07884 D52 0.84625 -0.00001 0.00716 -0.00840 -0.00125 0.84500 D53 1.10403 -0.00045 -0.03561 0.00040 -0.03521 1.06882 D54 -2.04897 0.00002 -0.03364 -0.00188 -0.03551 -2.08448 D55 -1.11876 -0.00009 -0.03232 0.00275 -0.02957 -1.14833 D56 2.01142 0.00038 -0.03034 0.00047 -0.02987 1.98155 D57 -3.14052 -0.00041 -0.03386 0.00109 -0.03278 3.10989 D58 -0.01033 0.00005 -0.03189 -0.00120 -0.03309 -0.04342 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.070001 0.001800 NO RMS Displacement 0.014181 0.001200 NO Predicted change in Energy=-6.562851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016306 0.092958 -0.007520 2 6 0 0.021742 0.019241 1.491684 3 6 0 1.190130 -0.219517 2.196070 4 6 0 1.194940 -0.267015 3.596130 5 6 0 0.034635 -0.036092 4.389177 6 6 0 -1.147775 0.199626 3.763514 7 6 0 -1.241088 0.196214 2.279952 8 7 0 -2.230763 -1.032776 1.921432 9 8 0 -1.803508 -2.133155 2.198426 10 8 0 -3.292389 -0.723693 1.428971 11 1 0 -1.800051 1.065526 1.923056 12 1 0 -2.067035 0.368334 4.318243 13 1 0 0.109807 -0.050110 5.471229 14 1 0 2.134740 -0.474073 4.103298 15 1 0 2.123781 -0.357972 1.659081 16 6 0 -0.236186 -1.315869 -0.636804 17 1 0 -1.270164 -1.641944 -0.498349 18 1 0 -0.046515 -1.236690 -1.710749 19 1 0 0.432923 -2.075580 -0.223454 20 6 0 -0.963082 1.135285 -0.584228 21 1 0 -0.794971 2.132003 -0.161975 22 1 0 -0.809328 1.206126 -1.664553 23 1 0 -2.007416 0.849307 -0.422282 24 1 0 1.038294 0.372298 -0.293961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501025 0.000000 3 C 2.516211 1.385025 0.000000 4 C 3.808550 2.426320 1.400873 0.000000 5 C 4.398629 2.898050 2.485665 1.424275 0.000000 6 C 3.948058 2.561547 2.845761 2.394595 1.358347 7 C 2.612323 1.499142 2.467932 2.807337 2.475937 8 N 3.168194 2.522935 3.526943 3.889273 3.495021 9 O 3.624018 2.909267 3.553011 3.798256 3.546242 10 O 3.698362 3.396962 4.575545 5.004124 4.506074 11 H 2.823502 2.144696 3.266045 3.680328 3.265178 12 H 4.809196 3.531896 3.931705 3.400824 2.141403 13 H 5.481415 3.981124 3.452892 2.177283 1.084751 14 H 4.659197 3.395387 2.143503 1.087804 2.164255 15 H 2.724399 2.142167 1.085925 2.150157 3.452762 16 C 1.563504 2.525769 3.355822 4.589765 5.193425 17 H 2.214904 2.896341 3.916151 4.973120 5.307464 18 H 2.161688 3.440581 4.222223 5.535742 6.217485 19 H 2.218728 2.738437 3.142042 4.294274 5.059102 20 C 1.542154 2.554378 3.768537 4.909063 5.205989 21 H 2.199939 2.804527 3.876938 4.882457 5.108999 22 H 2.160225 3.472925 4.575445 5.819108 6.237229 23 H 2.199896 2.910285 4.268777 5.258222 5.301325 24 H 1.097515 2.084839 2.563895 3.945385 4.806859 6 7 8 9 10 6 C 0.000000 7 C 1.486498 0.000000 8 N 2.466768 1.618151 0.000000 9 O 2.884676 2.397692 1.212480 0.000000 10 O 3.301815 2.403796 1.210413 2.189843 0.000000 11 H 2.136009 1.093397 2.142052 3.210515 2.381701 12 H 1.086842 2.206002 2.781118 3.289456 3.322937 13 H 2.135455 3.474168 4.364053 4.325632 5.326209 14 H 3.368119 3.894880 4.912261 4.678771 6.055417 15 H 3.929711 3.466258 4.414323 4.343474 5.433378 16 C 4.742417 3.435650 3.256233 3.341106 3.736105 17 H 4.644334 3.331461 2.673795 2.792551 2.940602 18 H 5.765703 4.405214 4.243260 4.378622 4.544965 19 H 4.855005 3.772320 3.575360 3.297035 4.293723 20 C 4.451116 3.026990 3.547653 4.374036 3.596448 21 H 4.389535 3.147905 4.051902 4.977974 4.113782 22 H 5.530959 4.094565 4.460095 5.202096 4.411313 23 H 4.322264 2.883723 3.014153 3.975522 2.748203 24 H 4.612138 3.442618 4.191531 4.534879 4.787954 11 12 13 14 15 11 H 0.000000 12 H 2.508840 0.000000 13 H 4.181117 2.498622 0.000000 14 H 4.754619 4.290777 2.480189 0.000000 15 H 4.182402 5.016134 4.322423 2.446997 0.000000 16 C 3.830091 5.544460 6.247394 5.366422 3.429009 17 H 3.670746 5.279752 6.330413 5.842299 4.221606 18 H 4.645387 6.557998 7.281018 6.256405 4.103423 19 H 4.411374 5.731449 6.052797 4.917498 3.058286 20 C 2.644211 5.083419 6.262972 5.844608 4.097680 21 H 2.548512 4.980063 6.108456 5.793738 4.246803 22 H 3.724545 6.170702 7.303583 6.690196 4.700646 23 H 2.364394 4.765235 6.326536 6.276120 4.780836 24 H 3.667687 5.560172 5.854736 4.610253 2.350734 16 17 18 19 20 16 C 0.000000 17 H 1.092980 0.000000 18 H 1.093436 1.769594 0.000000 19 H 1.093492 1.778795 1.773596 0.000000 20 C 2.557205 2.795474 2.781260 3.519750 0.000000 21 H 3.524986 3.818590 3.782456 4.383521 1.095448 22 H 2.783023 3.111897 2.559563 3.793355 1.093508 23 H 2.805577 2.599165 3.139532 3.814413 1.094826 24 H 2.142836 3.070492 2.402694 2.522608 2.161460 21 22 23 24 21 H 0.000000 22 H 1.764991 0.000000 23 H 1.784122 1.762377 0.000000 24 H 2.544571 2.446936 3.085507 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507801 -1.224648 0.122542 2 6 0 0.049770 -0.868513 0.142271 3 6 0 -0.910071 -1.738517 -0.347722 4 6 0 -2.271650 -1.411376 -0.308659 5 6 0 -2.768846 -0.205687 0.263764 6 6 0 -1.882192 0.696195 0.759306 7 6 0 -0.418505 0.446486 0.689008 8 7 0 0.165323 1.619351 -0.260699 9 8 0 -0.202978 1.575797 -1.415067 10 8 0 0.893923 2.418905 0.282400 11 1 0 0.058878 0.656796 1.649941 12 1 0 -2.204586 1.638448 1.194561 13 1 0 -3.838055 -0.025818 0.297282 14 1 0 -2.985949 -2.120702 -0.720909 15 1 0 -0.608357 -2.698273 -0.756464 16 6 0 2.181063 -0.755864 -1.208436 17 1 0 2.291018 0.330927 -1.245872 18 1 0 3.179795 -1.199280 -1.247380 19 1 0 1.622660 -1.085689 -2.088849 20 6 0 2.297733 -0.716843 1.345809 21 1 0 1.846202 -1.043876 2.288769 22 1 0 3.311154 -1.125854 1.307755 23 1 0 2.387243 0.374305 1.351149 24 1 0 1.544554 -2.321464 0.108948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166806 0.9159330 0.6791669 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.7662759031 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001760 0.000026 0.000006 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977142950 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067115 0.000730256 -0.000286147 2 6 -0.000640616 -0.000203236 0.000323873 3 6 0.000126366 -0.000200152 0.000164790 4 6 0.000076656 -0.000036970 -0.000076260 5 6 -0.000076059 -0.000065305 0.000016777 6 6 0.000098260 -0.000031108 -0.000626081 7 6 0.001238588 0.001320767 0.000587849 8 7 -0.001492274 -0.001350270 -0.000199613 9 8 0.000140377 0.000470929 -0.000107466 10 8 0.000559010 -0.000155653 0.000011043 11 1 -0.000070783 -0.000207686 0.000022893 12 1 -0.000043943 0.000038172 0.000143955 13 1 -0.000059700 0.000019666 -0.000004044 14 1 -0.000009349 -0.000035678 -0.000022403 15 1 0.000008103 0.000013273 -0.000033755 16 6 0.000175210 -0.000022841 0.000294095 17 1 -0.000112179 -0.000022387 0.000000399 18 1 -0.000051948 -0.000117840 -0.000081656 19 1 -0.000045134 -0.000009325 -0.000057530 20 6 0.000110057 -0.000439215 -0.000151420 21 1 0.000037944 0.000045487 0.000049910 22 1 0.000000757 0.000023648 0.000038211 23 1 0.000041823 0.000135269 -0.000017858 24 1 0.000055953 0.000100201 0.000010437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492274 RMS 0.000381853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329742 RMS 0.000185879 Search for a local minimum. Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -8.02D-05 DEPred=-6.56D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 1.9657D+00 2.9104D-01 Trust test= 1.22D+00 RLast= 9.70D-02 DXMaxT set to 1.17D+00 ITU= 1 -1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00235 0.00260 0.00459 0.00588 0.01168 Eigenvalues --- 0.01923 0.02006 0.02116 0.02138 0.02143 Eigenvalues --- 0.02160 0.02290 0.03943 0.04774 0.04911 Eigenvalues --- 0.05154 0.05364 0.05632 0.05751 0.05762 Eigenvalues --- 0.06199 0.07573 0.07730 0.15011 0.15543 Eigenvalues --- 0.15882 0.15984 0.15991 0.15999 0.16028 Eigenvalues --- 0.16046 0.16165 0.16197 0.16777 0.18723 Eigenvalues --- 0.19613 0.20020 0.21879 0.22267 0.23598 Eigenvalues --- 0.25006 0.26797 0.28626 0.29061 0.30077 Eigenvalues --- 0.33892 0.34046 0.34069 0.34173 0.34201 Eigenvalues --- 0.34264 0.34350 0.34905 0.35032 0.35142 Eigenvalues --- 0.35184 0.35233 0.38914 0.42076 0.44469 Eigenvalues --- 0.45914 0.46012 0.50703 0.76705 1.07705 Eigenvalues --- 1.79669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.08885425D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77745 -0.47569 -0.25869 -0.04307 Iteration 1 RMS(Cart)= 0.01008256 RMS(Int)= 0.00003417 Iteration 2 RMS(Cart)= 0.00005524 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83653 0.00022 -0.00042 0.00119 0.00077 2.83730 R2 2.95459 0.00011 -0.00034 0.00077 0.00043 2.95503 R3 2.91425 -0.00025 -0.00061 -0.00084 -0.00145 2.91279 R4 2.07400 0.00007 0.00039 0.00009 0.00048 2.07448 R5 2.61732 0.00016 0.00012 0.00029 0.00041 2.61773 R6 2.83297 -0.00038 0.00008 -0.00138 -0.00130 2.83167 R7 2.64727 -0.00013 -0.00005 -0.00017 -0.00023 2.64704 R8 2.05210 0.00002 -0.00005 0.00006 0.00001 2.05211 R9 2.69149 0.00004 -0.00005 0.00019 0.00014 2.69163 R10 2.05565 -0.00001 0.00000 -0.00003 -0.00003 2.05562 R11 2.56690 -0.00003 0.00016 -0.00002 0.00013 2.56704 R12 2.04988 -0.00001 0.00000 -0.00003 -0.00003 2.04985 R13 2.80907 -0.00044 -0.00045 -0.00119 -0.00164 2.80743 R14 2.05383 0.00011 -0.00019 0.00034 0.00015 2.05398 R15 3.05786 0.00133 0.00513 0.00767 0.01280 3.07066 R16 2.06622 -0.00014 -0.00013 -0.00063 -0.00076 2.06546 R17 2.29125 -0.00040 -0.00146 -0.00044 -0.00190 2.28936 R18 2.28735 -0.00054 -0.00085 -0.00088 -0.00173 2.28562 R19 2.06543 0.00012 0.00038 0.00001 0.00039 2.06582 R20 2.06629 0.00006 -0.00028 0.00028 0.00001 2.06630 R21 2.06640 -0.00004 0.00030 -0.00022 0.00008 2.06648 R22 2.07010 0.00006 0.00008 0.00018 0.00026 2.07036 R23 2.06643 -0.00004 -0.00015 -0.00010 -0.00024 2.06619 R24 2.06892 -0.00007 -0.00026 -0.00012 -0.00038 2.06854 A1 1.93727 -0.00048 -0.00352 -0.00231 -0.00582 1.93145 A2 1.99216 0.00038 0.00176 0.00219 0.00393 1.99609 A3 1.84398 0.00002 0.00002 -0.00017 -0.00016 1.84382 A4 1.93473 0.00007 0.00017 0.00028 0.00045 1.93518 A5 1.84905 0.00017 0.00116 0.00055 0.00172 1.85077 A6 1.89837 -0.00017 0.00050 -0.00065 -0.00016 1.89821 A7 2.11704 -0.00021 -0.00083 -0.00030 -0.00114 2.11590 A8 2.11335 0.00018 0.00023 0.00039 0.00060 2.11396 A9 2.05279 0.00003 0.00060 -0.00010 0.00048 2.05327 A10 2.11416 -0.00003 -0.00037 -0.00011 -0.00049 2.11367 A11 2.08953 -0.00002 0.00020 -0.00019 0.00001 2.08954 A12 2.07938 0.00005 0.00019 0.00030 0.00049 2.07987 A13 2.15099 -0.00012 -0.00018 -0.00043 -0.00062 2.15037 A14 2.06619 0.00003 0.00030 0.00002 0.00033 2.06652 A15 2.06585 0.00009 -0.00010 0.00039 0.00029 2.06614 A16 2.07238 0.00000 0.00022 0.00007 0.00028 2.07266 A17 2.09079 0.00005 -0.00027 0.00044 0.00017 2.09096 A18 2.12002 -0.00006 0.00006 -0.00051 -0.00045 2.11957 A19 2.11057 0.00006 0.00011 -0.00025 -0.00015 2.11042 A20 2.12716 -0.00014 -0.00109 -0.00059 -0.00168 2.12547 A21 2.04503 0.00008 0.00097 0.00078 0.00175 2.04678 A22 2.06254 0.00006 -0.00055 0.00043 -0.00014 2.06240 A23 1.88498 -0.00024 -0.00224 -0.00314 -0.00539 1.87959 A24 1.93142 0.00006 0.00168 0.00166 0.00333 1.93475 A25 1.83512 0.00003 -0.00069 -0.00056 -0.00126 1.83386 A26 1.93482 0.00001 0.00169 0.00158 0.00326 1.93808 A27 1.79145 0.00008 -0.00018 -0.00050 -0.00067 1.79078 A28 2.00771 -0.00043 -0.00100 -0.00021 -0.00121 2.00650 A29 2.01820 0.00022 -0.00090 -0.00052 -0.00142 2.01678 A30 2.25720 0.00021 0.00189 0.00077 0.00265 2.25985 A31 1.95046 -0.00006 -0.00127 0.00070 -0.00057 1.94989 A32 1.87763 0.00020 0.00107 0.00096 0.00203 1.87967 A33 1.95526 0.00007 0.00092 0.00011 0.00103 1.95629 A34 1.88612 -0.00009 0.00042 -0.00086 -0.00044 1.88568 A35 1.90045 -0.00002 -0.00092 -0.00055 -0.00147 1.89898 A36 1.89172 -0.00010 -0.00016 -0.00042 -0.00059 1.89113 A37 1.95343 -0.00010 -0.00063 -0.00072 -0.00135 1.95208 A38 1.90069 0.00001 -0.00005 0.00032 0.00027 1.90096 A39 1.95403 0.00017 -0.00024 0.00147 0.00123 1.95526 A40 1.87580 0.00001 -0.00065 0.00015 -0.00050 1.87529 A41 1.90396 -0.00005 -0.00002 -0.00045 -0.00047 1.90349 A42 1.87253 -0.00005 0.00167 -0.00082 0.00085 1.87338 D1 1.57011 0.00000 -0.00828 -0.00924 -0.01751 1.55259 D2 -1.56699 0.00005 -0.00382 -0.00618 -0.01000 -1.57698 D3 -2.51142 -0.00001 -0.00958 -0.00903 -0.01862 -2.53004 D4 0.63467 0.00004 -0.00513 -0.00597 -0.01110 0.62357 D5 -0.42653 0.00002 -0.00797 -0.00869 -0.01665 -0.44318 D6 2.71957 0.00007 -0.00351 -0.00562 -0.00914 2.71043 D7 1.25349 0.00009 -0.00301 0.00180 -0.00120 1.25229 D8 -2.96202 0.00007 -0.00256 0.00176 -0.00080 -2.96281 D9 -0.88469 0.00012 -0.00155 0.00193 0.00039 -0.88430 D10 -0.97968 -0.00009 -0.00269 0.00048 -0.00222 -0.98190 D11 1.08799 -0.00011 -0.00225 0.00044 -0.00182 1.08618 D12 -3.11786 -0.00007 -0.00123 0.00061 -0.00063 -3.11849 D13 -3.03624 -0.00003 -0.00405 0.00079 -0.00327 -3.03951 D14 -0.96856 -0.00004 -0.00361 0.00075 -0.00287 -0.97142 D15 1.10877 0.00000 -0.00259 0.00091 -0.00168 1.10709 D16 0.94833 0.00016 0.00887 -0.00567 0.00321 0.95153 D17 3.01973 0.00012 0.00764 -0.00571 0.00193 3.02166 D18 -1.19572 0.00018 0.00954 -0.00563 0.00391 -1.19181 D19 -3.13187 -0.00013 0.00564 -0.00681 -0.00117 -3.13304 D20 -1.06046 -0.00017 0.00441 -0.00686 -0.00245 -1.06291 D21 1.00727 -0.00011 0.00631 -0.00678 -0.00047 1.00680 D22 -1.10562 0.00001 0.00744 -0.00637 0.00107 -1.10455 D23 0.96578 -0.00003 0.00622 -0.00641 -0.00020 0.96558 D24 3.03352 0.00003 0.00811 -0.00633 0.00177 3.03529 D25 3.12412 0.00002 0.00470 0.00145 0.00615 3.13027 D26 -0.00109 0.00003 0.00420 0.00125 0.00544 0.00435 D27 -0.02182 -0.00003 0.00040 -0.00151 -0.00111 -0.02294 D28 3.13615 -0.00002 -0.00011 -0.00171 -0.00182 3.13433 D29 -3.07290 -0.00004 -0.00223 0.00199 -0.00024 -3.07313 D30 1.13234 0.00007 0.00085 0.00492 0.00576 1.13811 D31 -0.81584 0.00008 0.00141 0.00637 0.00778 -0.80805 D32 0.07304 0.00001 0.00207 0.00495 0.00702 0.08006 D33 -2.00491 0.00012 0.00515 0.00788 0.01302 -1.99189 D34 2.33010 0.00013 0.00571 0.00932 0.01504 2.34514 D35 -0.03591 0.00002 -0.00218 -0.00204 -0.00422 -0.04013 D36 3.12414 0.00000 -0.00306 -0.00060 -0.00366 3.12048 D37 3.08940 0.00001 -0.00168 -0.00184 -0.00352 3.08587 D38 -0.03374 -0.00001 -0.00256 -0.00040 -0.00296 -0.03670 D39 0.03864 0.00002 0.00125 0.00194 0.00319 0.04184 D40 -3.10164 -0.00002 0.00182 0.00206 0.00389 -3.09775 D41 -3.12140 0.00004 0.00213 0.00050 0.00263 -3.11877 D42 0.02150 0.00000 0.00271 0.00062 0.00333 0.02482 D43 0.01724 -0.00005 0.00141 0.00174 0.00315 0.02039 D44 3.12644 -0.00008 0.00083 -0.00039 0.00044 3.12687 D45 -3.12569 -0.00001 0.00082 0.00162 0.00245 -3.12324 D46 -0.01649 -0.00004 0.00024 -0.00051 -0.00027 -0.01675 D47 -0.07202 0.00003 -0.00302 -0.00516 -0.00818 -0.08020 D48 2.03183 -0.00022 -0.00683 -0.00939 -0.01623 2.01561 D49 -2.32751 -0.00012 -0.00666 -0.00958 -0.01624 -2.34375 D50 3.10049 0.00007 -0.00242 -0.00310 -0.00552 3.09497 D51 -1.07884 -0.00019 -0.00624 -0.00734 -0.01357 -1.09241 D52 0.84500 -0.00008 -0.00606 -0.00752 -0.01358 0.83142 D53 1.06882 -0.00010 -0.00800 0.00716 -0.00084 1.06799 D54 -2.08448 0.00013 -0.00912 0.01063 0.00152 -2.08296 D55 -1.14833 -0.00005 -0.00559 0.00881 0.00322 -1.14511 D56 1.98155 0.00018 -0.00670 0.01228 0.00557 1.98712 D57 3.10989 -0.00010 -0.00712 0.00749 0.00037 3.11026 D58 -0.04342 0.00013 -0.00823 0.01095 0.00272 -0.04069 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.050962 0.001800 NO RMS Displacement 0.010088 0.001200 NO Predicted change in Energy=-1.976383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014956 0.101191 -0.007752 2 6 0 0.020446 0.026550 1.491815 3 6 0 1.187631 -0.224985 2.194168 4 6 0 1.192211 -0.280721 3.593803 5 6 0 0.034297 -0.040891 4.387831 6 6 0 -1.146080 0.208403 3.763440 7 6 0 -1.240662 0.206637 2.280825 8 7 0 -2.228896 -1.032298 1.921932 9 8 0 -1.796271 -2.128887 2.201225 10 8 0 -3.289170 -0.727254 1.426300 11 1 0 -1.803579 1.072271 1.922433 12 1 0 -2.062473 0.384554 4.320747 13 1 0 0.109460 -0.058336 5.469819 14 1 0 2.129603 -0.501042 4.099802 15 1 0 2.119829 -0.367731 1.655767 16 6 0 -0.228025 -1.312790 -0.629746 17 1 0 -1.259597 -1.645488 -0.487535 18 1 0 -0.040894 -1.239733 -1.704575 19 1 0 0.445993 -2.066523 -0.213334 20 6 0 -0.970407 1.133907 -0.589493 21 1 0 -0.808318 2.133117 -0.170425 22 1 0 -0.815436 1.202363 -1.669667 23 1 0 -2.013160 0.843079 -0.427351 24 1 0 1.035570 0.387038 -0.293640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501433 0.000000 3 C 2.515952 1.385241 0.000000 4 C 3.808278 2.426067 1.400751 0.000000 5 C 4.397922 2.896835 2.485202 1.424347 0.000000 6 C 3.947327 2.560104 2.845461 2.394916 1.358419 7 C 2.612523 1.498453 2.467877 2.807187 2.475130 8 N 3.169125 2.523034 3.521154 3.881236 3.490786 9 O 3.623999 2.906825 3.539571 3.779685 3.534396 10 O 3.695954 3.395007 4.569863 4.998023 4.504131 11 H 2.824125 2.146166 3.271705 3.687657 3.270337 12 H 4.809564 3.531228 3.931545 3.400588 2.140548 13 H 5.480708 3.979906 3.452552 2.177440 1.084736 14 H 4.659014 3.395364 2.143585 1.087787 2.164488 15 H 2.723540 2.142370 1.085930 2.150356 3.452600 16 C 1.563733 2.521228 3.340943 4.573904 5.182917 17 H 2.214851 2.889991 3.898498 4.952905 5.293212 18 H 2.163425 3.438625 4.211792 5.523863 6.209694 19 H 2.219694 2.733053 3.120474 4.270857 5.044146 20 C 1.541384 2.557317 3.775247 4.917118 5.211846 21 H 2.198400 2.808471 3.890470 4.898789 5.119961 22 H 2.159651 3.475083 4.580265 5.825315 6.241876 23 H 2.199935 2.912983 4.272960 5.263744 5.306549 24 H 1.097768 2.085253 2.566493 3.947487 4.806438 6 7 8 9 10 6 C 0.000000 7 C 1.485630 0.000000 8 N 2.470421 1.624922 0.000000 9 O 2.885513 2.402022 1.211476 0.000000 10 O 3.306132 2.408059 1.209498 2.189482 0.000000 11 H 2.137260 1.092997 2.147116 3.213284 2.385670 12 H 1.086920 2.206424 2.790963 3.298578 3.334475 13 H 2.135242 3.473143 4.359359 4.313085 5.324301 14 H 3.368464 3.894634 4.901211 4.654779 6.046643 15 H 3.929425 3.466049 4.407256 4.328399 5.425789 16 C 4.738875 3.435916 3.254724 3.337635 3.733737 17 H 4.639029 3.330848 2.668535 2.784084 2.936850 18 H 5.763482 4.406228 4.240512 4.373468 4.540519 19 H 4.850229 3.772651 3.575475 3.295715 4.293424 20 C 4.453700 3.028463 3.547322 4.372183 3.592214 21 H 4.392482 3.147518 4.051648 4.976490 4.109243 22 H 5.533167 4.096178 4.459952 5.200295 4.407698 23 H 4.326357 2.887218 3.013754 3.973541 2.744115 24 H 4.609925 3.441170 4.192853 4.535808 4.785731 11 12 13 14 15 11 H 0.000000 12 H 2.508364 0.000000 13 H 4.185921 2.496760 0.000000 14 H 4.763000 4.290291 2.480709 0.000000 15 H 4.187821 5.015944 4.322535 2.447688 0.000000 16 C 3.832037 5.545589 6.236365 5.346585 3.410150 17 H 3.672885 5.280649 6.315334 5.817224 4.200824 18 H 4.648399 6.559694 7.272568 6.240795 4.089133 19 H 4.412948 5.732196 6.036912 4.887578 3.030042 20 C 2.647215 5.085724 6.269196 5.854281 4.104347 21 H 2.548724 4.980060 6.120223 5.814207 4.261837 22 H 3.727806 6.173247 7.308698 6.697881 4.705261 23 H 2.370219 4.770441 6.332036 6.282058 4.784040 24 H 3.666237 5.557917 5.854358 4.613884 2.354884 16 17 18 19 20 16 C 0.000000 17 H 1.093185 0.000000 18 H 1.093441 1.769480 0.000000 19 H 1.093533 1.778059 1.773258 0.000000 20 C 2.557162 2.796259 2.782368 3.520006 0.000000 21 H 3.524484 3.818648 3.784002 4.383163 1.095587 22 H 2.784328 3.115280 2.562219 3.794434 1.093380 23 H 2.806322 2.600855 3.139943 3.815629 1.094626 24 H 2.144541 3.071897 2.407467 2.524681 2.160853 21 22 23 24 21 H 0.000000 22 H 1.764677 0.000000 23 H 1.783776 1.762663 0.000000 24 H 2.542419 2.446309 3.085548 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511683 -1.220730 0.129763 2 6 0 0.052494 -0.867763 0.151704 3 6 0 -0.904426 -1.737599 -0.344869 4 6 0 -2.266220 -1.411316 -0.310812 5 6 0 -2.766162 -0.209368 0.267240 6 6 0 -1.881943 0.691026 0.769982 7 6 0 -0.418488 0.445581 0.698206 8 7 0 0.159763 1.617986 -0.266917 9 8 0 -0.215258 1.564337 -1.417637 10 8 0 0.890758 2.420105 0.267065 11 1 0 0.063539 0.664453 1.654442 12 1 0 -2.208513 1.629819 1.209769 13 1 0 -3.835642 -0.031066 0.299979 14 1 0 -2.978320 -2.118182 -0.730973 15 1 0 -0.599876 -2.695754 -0.755274 16 6 0 2.170630 -0.760505 -1.211595 17 1 0 2.273626 0.326758 -1.259586 18 1 0 3.171757 -1.197846 -1.257334 19 1 0 1.606362 -1.099977 -2.084621 20 6 0 2.310200 -0.700113 1.341041 21 1 0 1.866703 -1.020939 2.290089 22 1 0 3.324055 -1.107287 1.298750 23 1 0 2.396521 0.391098 1.337567 24 1 0 1.550840 -2.317793 0.126228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185669 0.9158523 0.6805000 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.9358738808 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001736 -0.001378 -0.001196 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977174818 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042004 0.000361383 -0.000062192 2 6 -0.000518173 -0.000025487 0.000131974 3 6 -0.000002945 -0.000178461 0.000167833 4 6 0.000062983 0.000028470 -0.000095076 5 6 -0.000052468 -0.000130011 -0.000008966 6 6 -0.000019688 -0.000064279 -0.000313761 7 6 0.001198832 0.001114342 0.000414531 8 7 -0.000727891 -0.000511083 0.000040810 9 8 0.000122527 -0.000166911 0.000085468 10 8 0.000055662 -0.000040257 -0.000128176 11 1 -0.000237811 -0.000289688 -0.000080216 12 1 -0.000056185 0.000070968 -0.000015948 13 1 -0.000024869 -0.000012428 0.000002838 14 1 0.000004792 0.000034665 -0.000014244 15 1 0.000005500 -0.000050333 -0.000019637 16 6 0.000135063 -0.000191320 0.000054605 17 1 -0.000028056 0.000086483 -0.000075163 18 1 -0.000029901 0.000003103 -0.000090889 19 1 0.000026964 0.000076830 -0.000036453 20 6 0.000286449 -0.000101898 0.000164064 21 1 -0.000033572 0.000026320 -0.000005807 22 1 -0.000050420 -0.000019290 -0.000041361 23 1 -0.000045777 0.000051720 -0.000046184 24 1 -0.000029010 -0.000072836 -0.000028048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198832 RMS 0.000256125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876683 RMS 0.000116784 Search for a local minimum. Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -3.19D-05 DEPred=-1.98D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 1.9657D+00 1.7482D-01 Trust test= 1.61D+00 RLast= 5.83D-02 DXMaxT set to 1.17D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00222 0.00254 0.00327 0.00512 0.00985 Eigenvalues --- 0.01880 0.02017 0.02114 0.02146 0.02147 Eigenvalues --- 0.02163 0.02297 0.04056 0.04653 0.04815 Eigenvalues --- 0.05168 0.05396 0.05714 0.05746 0.05811 Eigenvalues --- 0.06246 0.07527 0.07656 0.15082 0.15836 Eigenvalues --- 0.15945 0.15985 0.15998 0.16034 0.16051 Eigenvalues --- 0.16103 0.16175 0.16306 0.16872 0.17902 Eigenvalues --- 0.18735 0.20064 0.21942 0.22277 0.23850 Eigenvalues --- 0.24894 0.26680 0.28775 0.29056 0.30131 Eigenvalues --- 0.33918 0.34068 0.34089 0.34176 0.34211 Eigenvalues --- 0.34275 0.34508 0.34933 0.35031 0.35144 Eigenvalues --- 0.35184 0.35284 0.38845 0.42069 0.44426 Eigenvalues --- 0.45925 0.46215 0.50482 0.79274 1.09986 Eigenvalues --- 1.83474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.50781645D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03168 -0.69840 -0.05028 -0.26615 -0.01685 Iteration 1 RMS(Cart)= 0.01767145 RMS(Int)= 0.00012486 Iteration 2 RMS(Cart)= 0.00018391 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83730 0.00018 0.00073 0.00030 0.00104 2.83833 R2 2.95503 0.00008 -0.00052 0.00015 -0.00036 2.95466 R3 2.91279 -0.00015 -0.00115 -0.00068 -0.00183 2.91097 R4 2.07448 -0.00004 0.00070 -0.00021 0.00049 2.07497 R5 2.61773 0.00008 0.00040 0.00007 0.00048 2.61820 R6 2.83167 -0.00026 -0.00117 -0.00203 -0.00319 2.82847 R7 2.64704 -0.00012 -0.00006 -0.00008 -0.00015 2.64689 R8 2.05211 0.00002 -0.00005 0.00004 -0.00002 2.05209 R9 2.69163 0.00002 -0.00010 0.00026 0.00015 2.69177 R10 2.05562 -0.00001 -0.00002 -0.00003 -0.00006 2.05556 R11 2.56704 -0.00001 0.00041 0.00016 0.00056 2.56760 R12 2.04985 0.00000 -0.00001 0.00001 -0.00001 2.04985 R13 2.80743 -0.00034 -0.00183 -0.00122 -0.00304 2.80439 R14 2.05398 0.00005 -0.00020 0.00004 -0.00016 2.05382 R15 3.07066 0.00088 0.01648 0.00925 0.02573 3.09639 R16 2.06546 -0.00008 -0.00064 -0.00070 -0.00133 2.06413 R17 2.28936 0.00022 -0.00310 -0.00035 -0.00345 2.28591 R18 2.28562 -0.00001 -0.00193 -0.00071 -0.00264 2.28298 R19 2.06582 -0.00001 0.00039 -0.00013 0.00026 2.06608 R20 2.06630 0.00008 -0.00027 0.00031 0.00004 2.06634 R21 2.06648 -0.00005 0.00040 -0.00010 0.00030 2.06678 R22 2.07036 0.00001 0.00027 0.00002 0.00029 2.07064 R23 2.06619 0.00003 -0.00031 0.00012 -0.00018 2.06601 R24 2.06854 0.00003 -0.00058 0.00027 -0.00031 2.06824 A1 1.93145 0.00011 -0.00556 0.00021 -0.00536 1.92609 A2 1.99609 -0.00005 0.00402 -0.00008 0.00394 2.00003 A3 1.84382 0.00000 -0.00110 0.00044 -0.00066 1.84316 A4 1.93518 0.00000 0.00080 0.00059 0.00140 1.93658 A5 1.85077 -0.00008 0.00195 -0.00124 0.00071 1.85147 A6 1.89821 0.00002 -0.00020 -0.00004 -0.00025 1.89796 A7 2.11590 -0.00016 -0.00181 0.00068 -0.00116 2.11474 A8 2.11396 0.00023 0.00123 -0.00057 0.00063 2.11459 A9 2.05327 -0.00007 0.00053 -0.00014 0.00036 2.05364 A10 2.11367 0.00002 -0.00049 -0.00036 -0.00087 2.11281 A11 2.08954 -0.00002 0.00009 0.00017 0.00027 2.08981 A12 2.07987 0.00000 0.00042 0.00018 0.00061 2.08047 A13 2.15037 -0.00006 -0.00076 -0.00018 -0.00097 2.14940 A14 2.06652 0.00001 0.00054 -0.00008 0.00047 2.06699 A15 2.06614 0.00005 0.00022 0.00025 0.00048 2.06662 A16 2.07266 -0.00003 0.00037 -0.00001 0.00033 2.07299 A17 2.09096 0.00003 0.00000 0.00015 0.00017 2.09112 A18 2.11957 0.00000 -0.00037 -0.00015 -0.00051 2.11907 A19 2.11042 0.00001 -0.00019 -0.00075 -0.00097 2.10946 A20 2.12547 0.00004 -0.00234 0.00045 -0.00188 2.12360 A21 2.04678 -0.00005 0.00247 0.00023 0.00270 2.04949 A22 2.06240 0.00013 -0.00026 0.00088 0.00052 2.06293 A23 1.87959 0.00005 -0.00572 -0.00531 -0.01104 1.86855 A24 1.93475 -0.00001 0.00396 0.00405 0.00793 1.94268 A25 1.83386 -0.00025 -0.00094 -0.00128 -0.00224 1.83162 A26 1.93808 0.00006 0.00397 0.00329 0.00721 1.94529 A27 1.79078 -0.00001 -0.00217 -0.00310 -0.00523 1.78554 A28 2.00650 -0.00013 -0.00031 0.00052 0.00020 2.00671 A29 2.01678 0.00010 -0.00337 -0.00190 -0.00528 2.01151 A30 2.25985 0.00003 0.00370 0.00140 0.00510 2.26495 A31 1.94989 -0.00005 -0.00079 0.00013 -0.00066 1.94923 A32 1.87967 0.00003 0.00234 -0.00013 0.00221 1.88188 A33 1.95629 -0.00003 0.00127 -0.00027 0.00100 1.95729 A34 1.88568 -0.00003 0.00035 -0.00062 -0.00026 1.88541 A35 1.89898 0.00009 -0.00235 0.00079 -0.00156 1.89742 A36 1.89113 0.00001 -0.00079 0.00005 -0.00074 1.89038 A37 1.95208 0.00005 -0.00154 0.00099 -0.00054 1.95154 A38 1.90096 0.00001 0.00019 0.00002 0.00022 1.90117 A39 1.95526 0.00008 0.00040 0.00044 0.00084 1.95610 A40 1.87529 -0.00001 -0.00088 0.00019 -0.00069 1.87461 A41 1.90349 -0.00006 -0.00013 -0.00054 -0.00067 1.90282 A42 1.87338 -0.00007 0.00206 -0.00121 0.00084 1.87423 D1 1.55259 0.00001 -0.02386 -0.00435 -0.02819 1.52440 D2 -1.57698 -0.00003 -0.01576 -0.00134 -0.01710 -1.59408 D3 -2.53004 0.00006 -0.02420 -0.00344 -0.02764 -2.55767 D4 0.62357 0.00002 -0.01610 -0.00044 -0.01654 0.60703 D5 -0.44318 0.00004 -0.02288 -0.00323 -0.02611 -0.46929 D6 2.71043 0.00001 -0.01478 -0.00023 -0.01502 2.69542 D7 1.25229 0.00004 -0.00331 -0.00321 -0.00652 1.24577 D8 -2.96281 -0.00002 -0.00187 -0.00397 -0.00584 -2.96865 D9 -0.88430 -0.00001 -0.00060 -0.00415 -0.00474 -0.88904 D10 -0.98190 0.00002 -0.00492 -0.00372 -0.00864 -0.99055 D11 1.08618 -0.00003 -0.00348 -0.00448 -0.00796 1.07822 D12 -3.11849 -0.00003 -0.00220 -0.00466 -0.00686 -3.12535 D13 -3.03951 0.00005 -0.00624 -0.00326 -0.00950 -3.04901 D14 -0.97142 -0.00001 -0.00480 -0.00402 -0.00882 -0.98024 D15 1.10709 0.00000 -0.00352 -0.00420 -0.00772 1.09937 D16 0.95153 -0.00004 0.00470 0.00164 0.00634 0.95787 D17 3.02166 -0.00002 0.00279 0.00251 0.00530 3.02696 D18 -1.19181 -0.00005 0.00571 0.00129 0.00700 -1.18482 D19 -3.13304 0.00007 0.00103 0.00235 0.00339 -3.12966 D20 -1.06291 0.00009 -0.00087 0.00322 0.00235 -1.06056 D21 1.00680 0.00006 0.00205 0.00200 0.00405 1.01084 D22 -1.10455 -0.00001 0.00373 0.00116 0.00489 -1.09966 D23 0.96558 0.00001 0.00183 0.00202 0.00385 0.96943 D24 3.03529 -0.00003 0.00474 0.00081 0.00555 3.04084 D25 3.13027 -0.00006 0.00848 -0.00096 0.00752 3.13779 D26 0.00435 -0.00004 0.00681 -0.00013 0.00668 0.01103 D27 -0.02294 -0.00002 0.00066 -0.00387 -0.00320 -0.02613 D28 3.13433 0.00000 -0.00102 -0.00303 -0.00404 3.13029 D29 -3.07313 0.00004 0.00027 0.00475 0.00501 -3.06812 D30 1.13811 0.00025 0.00620 0.01002 0.01619 1.15430 D31 -0.80805 0.00024 0.00986 0.01452 0.02441 -0.78365 D32 0.08006 0.00000 0.00810 0.00764 0.01574 0.09580 D33 -1.99189 0.00021 0.01403 0.01291 0.02692 -1.96497 D34 2.34514 0.00020 0.01768 0.01741 0.03514 2.38027 D35 -0.04013 0.00004 -0.00748 0.00010 -0.00738 -0.04751 D36 3.12048 0.00003 -0.00706 0.00109 -0.00597 3.11451 D37 3.08587 0.00002 -0.00582 -0.00073 -0.00655 3.07933 D38 -0.03670 0.00001 -0.00540 0.00026 -0.00514 -0.04184 D39 0.04184 -0.00002 0.00475 -0.00020 0.00454 0.04638 D40 -3.09775 -0.00002 0.00633 0.00154 0.00787 -3.08989 D41 -3.11877 -0.00002 0.00433 -0.00120 0.00313 -3.11564 D42 0.02482 -0.00002 0.00591 0.00055 0.00646 0.03128 D43 0.02039 0.00000 0.00460 0.00422 0.00881 0.02920 D44 3.12687 -0.00002 0.00249 0.00189 0.00439 3.13126 D45 -3.12324 0.00000 0.00299 0.00244 0.00543 -3.11781 D46 -0.01675 -0.00002 0.00088 0.00012 0.00101 -0.01575 D47 -0.08020 0.00000 -0.01091 -0.00798 -0.01888 -0.09908 D48 2.01561 -0.00005 -0.01922 -0.01530 -0.03452 1.98109 D49 -2.34375 -0.00016 -0.02050 -0.01812 -0.03863 -2.38238 D50 3.09497 0.00002 -0.00880 -0.00576 -0.01455 3.08042 D51 -1.09241 -0.00003 -0.01711 -0.01308 -0.03019 -1.12260 D52 0.83142 -0.00015 -0.01839 -0.01590 -0.03430 0.79712 D53 1.06799 0.00002 0.00770 0.00602 0.01372 1.08171 D54 -2.08296 0.00010 0.00888 0.00804 0.01692 -2.06604 D55 -1.14511 -0.00001 0.01190 0.00879 0.02067 -1.12444 D56 1.98712 0.00007 0.01308 0.01081 0.02387 2.01099 D57 3.11026 0.00003 0.00877 0.00692 0.01571 3.12596 D58 -0.04069 0.00011 0.00995 0.00894 0.01891 -0.02179 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.085816 0.001800 NO RMS Displacement 0.017686 0.001200 NO Predicted change in Energy=-3.173091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012325 0.112643 -0.008031 2 6 0 0.018037 0.035937 1.491979 3 6 0 1.182335 -0.237248 2.191530 4 6 0 1.185924 -0.303775 3.590618 5 6 0 0.032670 -0.045251 4.385703 6 6 0 -1.143312 0.228542 3.762632 7 6 0 -1.239576 0.222946 2.281749 8 7 0 -2.222205 -1.039341 1.926960 9 8 0 -1.786340 -2.126549 2.229052 10 8 0 -3.273669 -0.744551 1.410212 11 1 0 -1.815092 1.076035 1.915528 12 1 0 -2.054074 0.423385 4.322773 13 1 0 0.108050 -0.065050 5.467631 14 1 0 2.118545 -0.546453 4.095138 15 1 0 2.112077 -0.389445 1.651491 16 6 0 -0.215989 -1.306057 -0.624329 17 1 0 -1.242462 -1.651264 -0.474204 18 1 0 -0.036482 -1.236230 -1.700692 19 1 0 0.468958 -2.050907 -0.209350 20 6 0 -0.980656 1.134203 -0.593939 21 1 0 -0.825040 2.136796 -0.180136 22 1 0 -0.826829 1.198825 -1.674415 23 1 0 -2.021186 0.837702 -0.428916 24 1 0 1.031014 0.407536 -0.292597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501981 0.000000 3 C 2.515833 1.385493 0.000000 4 C 3.808019 2.425623 1.400673 0.000000 5 C 4.396617 2.894899 2.484549 1.424426 0.000000 6 C 3.945482 2.557673 2.844987 2.395472 1.358717 7 C 2.611995 1.496763 2.466895 2.805997 2.473289 8 N 3.172441 2.522719 3.507740 3.863179 3.481105 9 O 3.640566 2.911253 3.519076 3.743089 3.505958 10 O 3.680211 3.383958 4.552338 4.983615 4.502715 11 H 2.822704 2.149781 3.284122 3.703498 3.282266 12 H 4.808579 3.529469 3.931027 3.400352 2.139645 13 H 5.479381 3.977953 3.452040 2.177609 1.084732 14 H 4.659031 3.395254 2.143786 1.087758 2.164834 15 H 2.723061 2.142754 1.085922 2.150654 3.452291 16 C 1.563541 2.516839 3.320651 4.553647 5.172222 17 H 2.214312 2.881212 3.871075 4.922963 5.274840 18 H 2.164935 3.437228 4.199152 5.510146 6.202211 19 H 2.220359 2.729976 3.092327 4.243379 5.032645 20 C 1.540417 2.560201 3.783945 4.926698 5.216778 21 H 2.197270 2.814313 3.910299 4.921275 5.132629 22 H 2.158890 3.477378 4.587437 5.833485 6.245918 23 H 2.199551 2.913949 4.276074 5.267369 5.308342 24 H 1.098028 2.085407 2.570902 3.950863 4.805018 6 7 8 9 10 6 C 0.000000 7 C 1.484019 0.000000 8 N 2.478150 1.638537 0.000000 9 O 2.883020 2.412851 1.209652 0.000000 10 O 3.319520 2.415194 1.208100 2.189192 0.000000 11 H 2.140403 1.092290 2.154225 3.218022 2.386907 12 H 1.086835 2.206663 2.812073 3.310213 3.366675 13 H 2.135211 3.471150 4.349216 4.280991 5.325448 14 H 3.369108 3.893242 4.877094 4.607289 6.026943 15 H 3.928915 3.464942 4.391383 4.306827 5.402830 16 C 4.739235 3.439603 3.256550 3.358719 3.715380 17 H 4.636193 3.332859 2.664571 2.798088 2.915297 18 H 5.763553 4.408681 4.239813 4.392899 4.516509 19 H 4.855094 3.780882 3.581822 3.322333 4.282150 20 C 4.452683 3.027707 3.552558 4.387585 3.578302 21 H 4.391827 3.145718 4.059528 4.990430 4.102091 22 H 5.532006 4.095599 4.463895 5.216879 4.390747 23 H 4.325600 2.887308 3.018916 3.988324 2.730317 24 H 4.604847 3.437573 4.195631 4.551679 4.770446 11 12 13 14 15 11 H 0.000000 12 H 2.505573 0.000000 13 H 4.197379 2.494804 0.000000 14 H 4.780865 4.289889 2.481447 0.000000 15 H 4.200000 5.015301 4.322532 2.448694 0.000000 16 C 3.831758 5.553678 6.225518 5.319814 3.382222 17 H 3.671088 5.289033 6.296457 5.778916 4.166977 18 H 4.646189 6.565603 7.264807 6.221863 4.070686 19 H 4.416985 5.746995 6.025114 4.849034 2.987143 20 C 2.645201 5.082474 6.274242 5.866608 4.114420 21 H 2.548965 4.972172 6.133193 5.843157 4.285254 22 H 3.725511 6.170389 7.313016 6.708872 4.713960 23 H 2.365522 4.769832 6.333868 6.286520 4.787259 24 H 3.663745 5.551546 5.852814 4.620069 2.362912 16 17 18 19 20 16 C 0.000000 17 H 1.093321 0.000000 18 H 1.093461 1.769439 0.000000 19 H 1.093692 1.777307 1.772927 0.000000 20 C 2.557442 2.800304 2.781245 3.520542 0.000000 21 H 3.524413 3.822318 3.783018 4.383166 1.095738 22 H 2.783925 3.120298 2.560241 3.792919 1.093283 23 H 2.809382 2.608336 3.139692 3.820091 1.094463 24 H 2.145102 3.072512 2.413348 2.523248 2.160015 21 22 23 24 21 H 0.000000 22 H 1.764274 0.000000 23 H 1.783341 1.762999 0.000000 24 H 2.539276 2.446863 3.085377 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522988 -1.209269 0.135833 2 6 0 0.060981 -0.866073 0.162287 3 6 0 -0.888896 -1.735093 -0.349699 4 6 0 -2.252098 -1.414674 -0.319742 5 6 0 -2.759710 -0.224962 0.276835 6 6 0 -1.881595 0.671620 0.797572 7 6 0 -0.418137 0.439342 0.716033 8 7 0 0.141968 1.616942 -0.276107 9 8 0 -0.260830 1.559444 -1.415276 10 8 0 0.888238 2.414278 0.240460 11 1 0 0.077157 0.675592 1.660474 12 1 0 -2.216591 1.598791 1.255111 13 1 0 -3.830261 -0.053723 0.312077 14 1 0 -2.958815 -2.116724 -0.756655 15 1 0 -0.577466 -2.686913 -0.769552 16 6 0 2.163560 -0.756565 -1.216715 17 1 0 2.249749 0.331593 -1.278640 18 1 0 3.170715 -1.179243 -1.268104 19 1 0 1.596625 -1.113431 -2.081233 20 6 0 2.329130 -0.673156 1.333999 21 1 0 1.898908 -0.992452 2.289823 22 1 0 3.346128 -1.071235 1.283837 23 1 0 2.404437 0.418665 1.323648 24 1 0 1.569032 -2.306314 0.142063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223343 0.9147305 0.6826892 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.1232836179 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000935 -0.002708 -0.003533 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977213323 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135059 0.000169324 0.000193168 2 6 -0.000330021 0.000172061 -0.000139737 3 6 -0.000131685 -0.000235371 0.000262145 4 6 0.000034494 0.000031530 -0.000175211 5 6 -0.000131709 -0.000115930 -0.000054665 6 6 0.000040801 -0.000126658 -0.000012359 7 6 0.000933739 0.000922399 0.000268076 8 7 0.000108549 0.000618185 0.000510495 9 8 0.000196425 -0.000830040 0.000195959 10 8 -0.000620809 -0.000105822 -0.000369810 11 1 -0.000243036 -0.000425079 -0.000113512 12 1 -0.000156505 0.000048920 -0.000142740 13 1 0.000020416 -0.000058074 0.000001951 14 1 0.000032236 0.000156612 0.000000857 15 1 0.000004545 -0.000143757 -0.000018685 16 6 0.000121768 -0.000416503 -0.000135805 17 1 -0.000065172 0.000167173 -0.000184439 18 1 -0.000046368 0.000072013 -0.000091123 19 1 0.000069286 0.000223929 -0.000015904 20 6 0.000371746 0.000171135 0.000356393 21 1 -0.000057683 -0.000044438 -0.000003437 22 1 -0.000116584 -0.000042833 -0.000107386 23 1 -0.000116025 -0.000019825 -0.000154264 24 1 -0.000053469 -0.000188950 -0.000069968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933739 RMS 0.000271790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868147 RMS 0.000186943 Search for a local minimum. Step number 19 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -3.85D-05 DEPred=-3.17D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.9657D+00 3.7858D-01 Trust test= 1.21D+00 RLast= 1.26D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00159 0.00248 0.00276 0.00506 0.00924 Eigenvalues --- 0.01885 0.02017 0.02115 0.02147 0.02147 Eigenvalues --- 0.02176 0.02388 0.04060 0.04586 0.04787 Eigenvalues --- 0.05171 0.05406 0.05714 0.05783 0.05871 Eigenvalues --- 0.06307 0.07574 0.07687 0.15403 0.15879 Eigenvalues --- 0.15933 0.15986 0.15998 0.16029 0.16050 Eigenvalues --- 0.16093 0.16222 0.16525 0.17110 0.17925 Eigenvalues --- 0.18732 0.21236 0.21940 0.22232 0.24325 Eigenvalues --- 0.24867 0.26745 0.28909 0.29041 0.30110 Eigenvalues --- 0.33930 0.34062 0.34117 0.34190 0.34210 Eigenvalues --- 0.34278 0.34575 0.34918 0.35033 0.35144 Eigenvalues --- 0.35184 0.35293 0.38731 0.42063 0.44424 Eigenvalues --- 0.45916 0.46300 0.50424 0.80208 1.13278 Eigenvalues --- 1.88691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.36270083D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34572 -1.79561 0.15072 0.15194 0.14723 Iteration 1 RMS(Cart)= 0.02431845 RMS(Int)= 0.00033249 Iteration 2 RMS(Cart)= 0.00041459 RMS(Int)= 0.00004034 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83833 0.00022 0.00115 0.00006 0.00122 2.83955 R2 2.95466 0.00013 -0.00046 0.00013 -0.00033 2.95433 R3 2.91097 -0.00004 -0.00163 -0.00030 -0.00193 2.90903 R4 2.07497 -0.00008 0.00028 0.00022 0.00050 2.07548 R5 2.61820 0.00005 0.00041 0.00015 0.00056 2.61876 R6 2.82847 0.00000 -0.00385 -0.00062 -0.00445 2.82402 R7 2.64689 -0.00015 -0.00008 -0.00009 -0.00019 2.64670 R8 2.05209 0.00004 -0.00001 0.00001 0.00001 2.05210 R9 2.69177 0.00001 0.00017 0.00012 0.00029 2.69206 R10 2.05556 -0.00001 -0.00006 -0.00001 -0.00008 2.05549 R11 2.56760 -0.00011 0.00063 -0.00005 0.00057 2.56818 R12 2.04985 0.00000 0.00000 -0.00001 -0.00001 2.04984 R13 2.80439 -0.00025 -0.00322 -0.00077 -0.00398 2.80041 R14 2.05382 0.00006 -0.00019 -0.00002 -0.00021 2.05361 R15 3.09639 0.00036 0.02678 0.00867 0.03544 3.13183 R16 2.06413 -0.00017 -0.00145 -0.00092 -0.00238 2.06175 R17 2.28591 0.00087 -0.00314 -0.00087 -0.00401 2.28190 R18 2.28298 0.00067 -0.00248 -0.00033 -0.00281 2.28017 R19 2.06608 -0.00001 0.00005 0.00026 0.00031 2.06639 R20 2.06634 0.00008 0.00016 -0.00007 0.00009 2.06643 R21 2.06678 -0.00011 0.00024 -0.00014 0.00010 2.06688 R22 2.07064 -0.00006 0.00023 -0.00016 0.00007 2.07071 R23 2.06601 0.00009 -0.00008 0.00006 -0.00002 2.06599 R24 2.06824 0.00010 -0.00014 0.00026 0.00012 2.06835 A1 1.92609 0.00055 -0.00355 0.00012 -0.00343 1.92266 A2 2.00003 -0.00029 0.00302 -0.00048 0.00255 2.00259 A3 1.84316 -0.00006 -0.00071 -0.00011 -0.00082 1.84234 A4 1.93658 -0.00015 0.00163 -0.00060 0.00102 1.93761 A5 1.85147 -0.00020 -0.00026 0.00055 0.00029 1.85176 A6 1.89796 0.00015 -0.00045 0.00065 0.00021 1.89817 A7 2.11474 -0.00017 -0.00058 0.00006 -0.00056 2.11418 A8 2.11459 0.00044 0.00029 0.00047 0.00074 2.11533 A9 2.05364 -0.00027 0.00010 -0.00060 -0.00054 2.05310 A10 2.11281 0.00011 -0.00086 -0.00018 -0.00106 2.11175 A11 2.08981 -0.00005 0.00031 0.00018 0.00050 2.09031 A12 2.08047 -0.00006 0.00055 -0.00003 0.00054 2.08101 A13 2.14940 0.00003 -0.00095 0.00014 -0.00085 2.14855 A14 2.06699 -0.00002 0.00038 0.00000 0.00039 2.06739 A15 2.06662 -0.00001 0.00054 -0.00016 0.00040 2.06702 A16 2.07299 -0.00006 0.00024 -0.00010 0.00010 2.07309 A17 2.09112 -0.00001 0.00024 -0.00026 -0.00001 2.09111 A18 2.11907 0.00007 -0.00050 0.00036 -0.00012 2.11894 A19 2.10946 -0.00002 -0.00130 -0.00057 -0.00189 2.10756 A20 2.12360 0.00022 -0.00131 0.00040 -0.00091 2.12269 A21 2.04949 -0.00020 0.00247 0.00008 0.00255 2.05203 A22 2.06293 0.00022 0.00099 0.00069 0.00144 2.06437 A23 1.86855 0.00027 -0.01187 -0.00533 -0.01720 1.85136 A24 1.94268 -0.00006 0.00868 0.00391 0.01236 1.95504 A25 1.83162 -0.00057 -0.00229 -0.00182 -0.00412 1.82750 A26 1.94529 0.00008 0.00760 0.00356 0.01100 1.95629 A27 1.78554 0.00000 -0.00645 -0.00261 -0.00895 1.77659 A28 2.00671 -0.00003 0.00116 0.00000 0.00115 2.00786 A29 2.01151 0.00033 -0.00606 -0.00154 -0.00760 2.00391 A30 2.26495 -0.00030 0.00493 0.00154 0.00647 2.27142 A31 1.94923 -0.00003 -0.00017 0.00003 -0.00014 1.94909 A32 1.88188 -0.00006 0.00165 0.00027 0.00193 1.88380 A33 1.95729 -0.00019 0.00053 -0.00076 -0.00023 1.95706 A34 1.88541 -0.00004 -0.00036 -0.00042 -0.00078 1.88463 A35 1.89742 0.00022 -0.00105 0.00076 -0.00029 1.89713 A36 1.89038 0.00010 -0.00063 0.00011 -0.00052 1.88987 A37 1.95154 0.00005 0.00011 -0.00007 0.00004 1.95157 A38 1.90117 0.00005 0.00022 0.00007 0.00029 1.90146 A39 1.95610 0.00008 0.00076 0.00007 0.00082 1.95693 A40 1.87461 0.00000 -0.00043 0.00015 -0.00028 1.87433 A41 1.90282 -0.00004 -0.00073 0.00026 -0.00047 1.90236 A42 1.87423 -0.00015 0.00003 -0.00050 -0.00047 1.87376 D1 1.52440 0.00007 -0.02665 0.00049 -0.02616 1.49824 D2 -1.59408 -0.00002 -0.01635 0.00435 -0.01200 -1.60608 D3 -2.55767 0.00009 -0.02502 -0.00061 -0.02562 -2.58330 D4 0.60703 0.00001 -0.01472 0.00325 -0.01146 0.59557 D5 -0.46929 0.00007 -0.02429 -0.00015 -0.02444 -0.49373 D6 2.69542 -0.00002 -0.01399 0.00371 -0.01028 2.68513 D7 1.24577 0.00004 -0.00712 -0.00059 -0.00771 1.23805 D8 -2.96865 -0.00006 -0.00662 -0.00092 -0.00754 -2.97620 D9 -0.88904 -0.00009 -0.00601 -0.00105 -0.00707 -0.89611 D10 -0.99055 0.00011 -0.00962 0.00041 -0.00920 -0.99975 D11 1.07822 0.00001 -0.00912 0.00009 -0.00903 1.06919 D12 -3.12535 -0.00002 -0.00851 -0.00005 -0.00856 -3.13391 D13 -3.04901 0.00012 -0.00980 -0.00037 -0.01016 -3.05917 D14 -0.98024 0.00002 -0.00930 -0.00069 -0.00999 -0.99023 D15 1.09937 0.00000 -0.00869 -0.00082 -0.00952 1.08985 D16 0.95787 -0.00020 0.00343 -0.00624 -0.00282 0.95506 D17 3.02696 -0.00014 0.00311 -0.00606 -0.00295 3.02401 D18 -1.18482 -0.00024 0.00375 -0.00659 -0.00284 -1.18765 D19 -3.12966 0.00019 0.00239 -0.00697 -0.00458 -3.13423 D20 -1.06056 0.00026 0.00207 -0.00679 -0.00471 -1.06528 D21 1.01084 0.00015 0.00271 -0.00732 -0.00460 1.00624 D22 -1.09966 -0.00005 0.00274 -0.00626 -0.00352 -1.10318 D23 0.96943 0.00002 0.00242 -0.00608 -0.00366 0.96577 D24 3.04084 -0.00009 0.00306 -0.00661 -0.00354 3.03729 D25 3.13779 -0.00014 0.00586 -0.00238 0.00351 3.14130 D26 0.01103 -0.00011 0.00528 -0.00045 0.00484 0.01587 D27 -0.02613 -0.00004 -0.00408 -0.00610 -0.01015 -0.03628 D28 3.13029 -0.00001 -0.00467 -0.00417 -0.00881 3.12148 D29 -3.06812 0.00008 0.00730 0.00464 0.01193 -3.05619 D30 1.15430 0.00047 0.01882 0.01068 0.02946 1.18376 D31 -0.78365 0.00035 0.02857 0.01474 0.04341 -0.74024 D32 0.09580 0.00000 0.01726 0.00836 0.02562 0.12141 D33 -1.96497 0.00039 0.02879 0.01441 0.04314 -1.92183 D34 2.38027 0.00027 0.03853 0.01846 0.05709 2.43737 D35 -0.04751 0.00009 -0.00698 0.00175 -0.00522 -0.05274 D36 3.11451 0.00010 -0.00496 0.00288 -0.00209 3.11241 D37 3.07933 0.00006 -0.00640 -0.00018 -0.00655 3.07277 D38 -0.04184 0.00007 -0.00438 0.00095 -0.00342 -0.04526 D39 0.04638 -0.00006 0.00401 0.00049 0.00448 0.05086 D40 -3.08989 -0.00005 0.00801 0.00071 0.00869 -3.08119 D41 -3.11564 -0.00007 0.00199 -0.00064 0.00135 -3.11429 D42 0.03128 -0.00006 0.00598 -0.00042 0.00556 0.03684 D43 0.02920 0.00000 0.00999 0.00202 0.01197 0.04117 D44 3.13126 -0.00002 0.00542 -0.00061 0.00480 3.13606 D45 -3.11781 -0.00001 0.00593 0.00179 0.00769 -3.11012 D46 -0.01575 -0.00003 0.00135 -0.00084 0.00051 -0.01523 D47 -0.09908 0.00002 -0.02059 -0.00646 -0.02702 -0.12610 D48 1.98109 0.00007 -0.03701 -0.01429 -0.05130 1.92979 D49 -2.38238 -0.00019 -0.04238 -0.01673 -0.05913 -2.44151 D50 3.08042 0.00003 -0.01613 -0.00395 -0.02005 3.06036 D51 -1.12260 0.00007 -0.03255 -0.01178 -0.04433 -1.16693 D52 0.79712 -0.00018 -0.03792 -0.01421 -0.05216 0.74495 D53 1.08171 0.00004 0.01802 0.01006 0.02807 1.10977 D54 -2.06604 0.00007 0.02207 0.01062 0.03269 -2.03335 D55 -1.12444 -0.00005 0.02483 0.01327 0.03805 -1.08639 D56 2.01099 -0.00002 0.02889 0.01384 0.04268 2.05366 D57 3.12596 0.00008 0.01996 0.01110 0.03111 -3.12611 D58 -0.02179 0.00011 0.02401 0.01166 0.03573 0.01394 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.109079 0.001800 NO RMS Displacement 0.024367 0.001200 NO Predicted change in Energy=-2.562263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009469 0.124497 -0.008952 2 6 0 0.014921 0.045021 1.491559 3 6 0 1.174237 -0.254998 2.188971 4 6 0 1.176071 -0.327978 3.587642 5 6 0 0.028965 -0.043590 4.383062 6 6 0 -1.140764 0.257672 3.760239 7 6 0 -1.238471 0.239965 2.281657 8 7 0 -2.204015 -1.062787 1.939340 9 8 0 -1.762397 -2.131612 2.286775 10 8 0 -3.240008 -0.792925 1.382734 11 1 0 -1.837782 1.068006 1.900176 12 1 0 -2.045078 0.477102 4.321522 13 1 0 0.104877 -0.062058 5.464974 14 1 0 2.102720 -0.593655 4.091492 15 1 0 2.100856 -0.422163 1.647986 16 6 0 -0.212921 -1.295946 -0.622948 17 1 0 -1.235957 -1.648433 -0.465264 18 1 0 -0.041844 -1.227410 -1.700816 19 1 0 0.480055 -2.035620 -0.211921 20 6 0 -0.985197 1.141874 -0.596590 21 1 0 -0.835915 2.144449 -0.180323 22 1 0 -0.827455 1.209534 -1.676306 23 1 0 -2.025342 0.840980 -0.436755 24 1 0 1.027999 0.422505 -0.291865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502624 0.000000 3 C 2.516261 1.385788 0.000000 4 C 3.808042 2.425069 1.400575 0.000000 5 C 4.395273 2.892895 2.484024 1.424577 0.000000 6 C 3.943041 2.554943 2.844458 2.395934 1.359020 7 C 2.611049 1.494406 2.464698 2.803242 2.470365 8 N 3.178836 2.520203 3.482445 3.831686 3.463631 9 O 3.674221 2.920438 3.486411 3.685097 3.458791 10 O 3.652062 3.362820 4.519396 4.957776 4.499962 11 H 2.819099 2.155453 3.302424 3.725536 3.299259 12 H 4.806090 3.526894 3.930360 3.400372 2.139290 13 H 5.477935 3.975875 3.451514 2.177738 1.084729 14 H 4.659516 3.395065 2.143911 1.087717 2.165189 15 H 2.723634 2.143328 1.085925 2.150899 3.452056 16 C 1.563364 2.514209 3.303736 4.538208 5.165951 17 H 2.214179 2.874307 3.846513 4.897706 5.261351 18 H 2.166261 3.437086 4.189855 5.500916 6.198388 19 H 2.220079 2.728966 3.068678 4.223406 5.028472 20 C 1.539395 2.561970 3.791274 4.933492 5.218313 21 H 2.196417 2.815441 3.925763 4.935437 5.134200 22 H 2.158197 3.478657 4.592602 5.838425 6.246576 23 H 2.199277 2.917982 4.281695 5.273640 5.313500 24 H 1.098294 2.085527 2.575839 3.954203 4.803150 6 7 8 9 10 6 C 0.000000 7 C 1.481912 0.000000 8 N 2.487928 1.657293 0.000000 9 O 2.875100 2.428766 1.207528 0.000000 10 O 3.341124 2.425093 1.206614 2.189225 0.000000 11 H 2.145299 1.091033 2.162392 3.223770 2.386849 12 H 1.086725 2.206331 2.841005 3.320465 3.417206 13 H 2.135409 3.468329 4.331574 4.227377 5.327955 14 H 3.369670 3.890242 4.837335 4.534474 5.993482 15 H 3.928344 3.462810 4.362018 4.272586 5.360285 16 C 4.742041 3.442021 3.253328 3.400838 3.665931 17 H 4.636504 3.333411 2.657487 2.843293 2.857133 18 H 5.765085 4.409670 4.237076 4.436075 4.463777 19 H 4.864596 3.788080 3.574711 3.358762 4.233921 20 C 4.448367 3.026862 3.574492 4.430975 3.570063 21 H 4.379599 3.138543 4.080568 5.022911 4.104994 22 H 5.528130 4.095664 4.486787 5.267198 4.380409 23 H 4.328681 2.893121 3.049931 4.040180 2.730495 24 H 4.598939 3.434125 4.198843 4.578122 4.743146 11 12 13 14 15 11 H 0.000000 12 H 2.501010 0.000000 13 H 4.214113 2.494090 0.000000 14 H 4.805262 4.289949 2.482020 0.000000 15 H 4.218658 5.014503 4.322384 2.449518 0.000000 16 C 3.820288 5.563118 6.219829 5.299185 3.357708 17 H 3.651923 5.299612 6.283482 5.746595 4.135685 18 H 4.632653 6.571670 7.261412 6.208996 4.056360 19 H 4.412008 5.765602 6.021863 4.819925 2.947794 20 C 2.639356 5.074751 6.275370 5.875833 4.124083 21 H 2.547733 4.950629 6.133770 5.863548 4.307532 22 H 3.719142 6.163846 7.313280 6.716019 4.721055 23 H 2.355413 4.772211 6.339063 6.293179 4.792409 24 H 3.665299 5.543475 5.850483 4.626168 2.372237 16 17 18 19 20 16 C 0.000000 17 H 1.093488 0.000000 18 H 1.093509 1.769111 0.000000 19 H 1.093744 1.777300 1.772678 0.000000 20 C 2.557357 2.804629 2.778981 3.520142 0.000000 21 H 3.524253 3.824550 3.783104 4.382436 1.095773 22 H 2.786512 3.130731 2.560563 3.792760 1.093273 23 H 2.808200 2.611727 3.132147 3.821307 1.094525 24 H 2.145361 3.073166 2.419076 2.519724 2.159469 21 22 23 24 21 H 0.000000 22 H 1.764115 0.000000 23 H 1.783122 1.762739 0.000000 24 H 2.540021 2.445159 3.085288 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543935 -1.189357 0.131130 2 6 0 0.077384 -0.863946 0.166014 3 6 0 -0.861280 -1.727678 -0.375545 4 6 0 -2.227568 -1.421602 -0.341112 5 6 0 -2.748392 -0.257852 0.294377 6 6 0 -1.880209 0.630674 0.845480 7 6 0 -0.416493 0.423037 0.743083 8 7 0 0.107100 1.616086 -0.281175 9 8 0 -0.345892 1.564931 -1.399345 10 8 0 0.880942 2.401167 0.209472 11 1 0 0.100224 0.681203 1.668668 12 1 0 -2.226693 1.535877 1.336936 13 1 0 -3.820907 -0.101476 0.337916 14 1 0 -2.925979 -2.115945 -0.802891 15 1 0 -0.538618 -2.663954 -0.821087 16 6 0 2.168320 -0.718306 -1.222518 17 1 0 2.232194 0.371792 -1.280148 18 1 0 3.183749 -1.119614 -1.282671 19 1 0 1.603760 -1.082566 -2.085572 20 6 0 2.351277 -0.653916 1.327473 21 1 0 1.928941 -0.982691 2.283642 22 1 0 3.371409 -1.042835 1.269851 23 1 0 2.417637 0.438590 1.324131 24 1 0 1.602338 -2.286093 0.128142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289466 0.9121340 0.6858450 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.3770949058 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.003196 -0.003720 -0.006669 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977262832 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196975 -0.000092108 0.000412080 2 6 -0.000210800 0.000186460 -0.000431791 3 6 -0.000213858 -0.000264797 0.000354499 4 6 0.000033268 0.000046178 -0.000202858 5 6 -0.000126707 -0.000087541 -0.000089250 6 6 0.000013545 -0.000153969 0.000086496 7 6 0.000619623 0.000796864 0.000237304 8 7 0.000661545 0.001150015 0.000883349 9 8 0.000186386 -0.001093616 0.000186886 10 8 -0.000994032 -0.000189029 -0.000488169 11 1 -0.000181733 -0.000398252 -0.000107098 12 1 -0.000202259 0.000022275 -0.000195161 13 1 0.000056850 -0.000080984 0.000001502 14 1 0.000047807 0.000201136 0.000015528 15 1 -0.000005035 -0.000180021 -0.000018912 16 6 0.000244615 -0.000455705 -0.000241512 17 1 -0.000098451 0.000267985 -0.000241046 18 1 -0.000054389 0.000090798 -0.000075725 19 1 0.000102624 0.000227126 -0.000024078 20 6 0.000273626 0.000412421 0.000318672 21 1 -0.000062260 -0.000047988 -0.000030143 22 1 -0.000122817 -0.000037608 -0.000129508 23 1 -0.000057469 -0.000074778 -0.000127461 24 1 -0.000107052 -0.000244861 -0.000093603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150015 RMS 0.000341172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092818 RMS 0.000254728 Search for a local minimum. Step number 20 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -4.95D-05 DEPred=-2.56D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.9657D+00 5.5260D-01 Trust test= 1.93D+00 RLast= 1.84D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00080 0.00241 0.00276 0.00499 0.00871 Eigenvalues --- 0.01856 0.02012 0.02115 0.02146 0.02148 Eigenvalues --- 0.02168 0.02308 0.04020 0.04559 0.04762 Eigenvalues --- 0.05165 0.05415 0.05705 0.05799 0.05881 Eigenvalues --- 0.06425 0.07615 0.07732 0.15578 0.15872 Eigenvalues --- 0.15903 0.15985 0.15996 0.16015 0.16046 Eigenvalues --- 0.16085 0.16156 0.16539 0.17025 0.18123 Eigenvalues --- 0.18733 0.21884 0.21930 0.22152 0.24391 Eigenvalues --- 0.26462 0.26681 0.28840 0.29303 0.30074 Eigenvalues --- 0.33950 0.34059 0.34129 0.34209 0.34221 Eigenvalues --- 0.34320 0.34526 0.34913 0.35032 0.35144 Eigenvalues --- 0.35184 0.35274 0.38539 0.42044 0.44416 Eigenvalues --- 0.45910 0.46172 0.50374 0.80040 1.14370 Eigenvalues --- 1.93444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.10804057D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.28746 -2.51613 -0.92307 1.44688 -0.29514 Iteration 1 RMS(Cart)= 0.05339767 RMS(Int)= 0.00153472 Iteration 2 RMS(Cart)= 0.00191823 RMS(Int)= 0.00018429 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00018429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83955 0.00023 0.00145 0.00033 0.00177 2.84132 R2 2.95433 0.00009 -0.00062 0.00028 -0.00033 2.95400 R3 2.90903 0.00013 -0.00309 0.00096 -0.00213 2.90690 R4 2.07548 -0.00014 0.00062 -0.00015 0.00047 2.07594 R5 2.61876 0.00006 0.00081 0.00033 0.00114 2.61990 R6 2.82402 0.00028 -0.00794 -0.00116 -0.00903 2.81499 R7 2.64670 -0.00018 -0.00033 -0.00009 -0.00050 2.64620 R8 2.05210 0.00003 0.00003 -0.00002 0.00001 2.05211 R9 2.69206 -0.00004 0.00064 0.00002 0.00058 2.69264 R10 2.05549 0.00000 -0.00013 0.00000 -0.00013 2.05536 R11 2.56818 -0.00013 0.00090 0.00025 0.00116 2.56933 R12 2.04984 0.00001 0.00001 -0.00001 0.00000 2.04984 R13 2.80041 -0.00024 -0.00671 -0.00154 -0.00817 2.79224 R14 2.05361 0.00007 -0.00044 0.00017 -0.00027 2.05335 R15 3.13183 0.00007 0.06149 0.00846 0.06995 3.20178 R16 2.06175 -0.00016 -0.00445 -0.00070 -0.00514 2.05661 R17 2.28190 0.00109 -0.00636 -0.00098 -0.00734 2.27456 R18 2.28017 0.00103 -0.00433 -0.00027 -0.00460 2.27557 R19 2.06639 -0.00003 0.00050 -0.00014 0.00036 2.06675 R20 2.06643 0.00007 0.00023 -0.00007 0.00016 2.06660 R21 2.06688 -0.00009 0.00000 0.00009 0.00009 2.06697 R22 2.07071 -0.00007 -0.00014 0.00003 -0.00011 2.07060 R23 2.06599 0.00011 0.00021 0.00000 0.00021 2.06620 R24 2.06835 0.00006 0.00075 -0.00039 0.00036 2.06872 A1 1.92266 0.00081 -0.00280 0.00058 -0.00222 1.92044 A2 2.00259 -0.00041 0.00166 0.00060 0.00225 2.00483 A3 1.84234 -0.00010 -0.00075 -0.00026 -0.00101 1.84133 A4 1.93761 -0.00022 0.00130 0.00045 0.00174 1.93934 A5 1.85176 -0.00029 -0.00075 -0.00032 -0.00106 1.85070 A6 1.89817 0.00021 0.00114 -0.00120 -0.00006 1.89811 A7 2.11418 -0.00026 0.00011 0.00121 0.00120 2.11538 A8 2.11533 0.00071 0.00067 0.00004 0.00059 2.11592 A9 2.05310 -0.00044 -0.00149 -0.00128 -0.00282 2.05028 A10 2.11175 0.00020 -0.00191 0.00016 -0.00187 2.10988 A11 2.09031 -0.00009 0.00113 -0.00017 0.00100 2.09132 A12 2.08101 -0.00011 0.00072 -0.00003 0.00075 2.08176 A13 2.14855 0.00007 -0.00104 -0.00015 -0.00136 2.14719 A14 2.06739 -0.00003 0.00045 0.00019 0.00072 2.06810 A15 2.06702 -0.00004 0.00048 -0.00007 0.00049 2.06751 A16 2.07309 -0.00007 -0.00008 0.00004 -0.00014 2.07295 A17 2.09111 -0.00004 -0.00029 -0.00025 -0.00050 2.09061 A18 2.11894 0.00011 0.00031 0.00021 0.00056 2.11950 A19 2.10756 -0.00003 -0.00379 -0.00101 -0.00478 2.10279 A20 2.12269 0.00029 -0.00004 0.00040 0.00027 2.12296 A21 2.05203 -0.00027 0.00334 0.00052 0.00378 2.05582 A22 2.06437 0.00027 0.00300 0.00153 0.00345 2.06782 A23 1.85136 0.00040 -0.03190 -0.00693 -0.03884 1.81252 A24 1.95504 -0.00010 0.02329 0.00336 0.02561 1.98065 A25 1.82750 -0.00078 -0.00825 -0.00152 -0.00987 1.81763 A26 1.95629 0.00006 0.02049 0.00196 0.02167 1.97796 A27 1.77659 0.00009 -0.01747 0.00006 -0.01690 1.75968 A28 2.00786 0.00008 0.00233 0.00252 0.00484 2.01270 A29 2.00391 0.00046 -0.01348 -0.00341 -0.01691 1.98699 A30 2.27142 -0.00054 0.01115 0.00090 0.01203 2.28345 A31 1.94909 -0.00011 -0.00030 -0.00041 -0.00071 1.94838 A32 1.88380 -0.00009 0.00217 0.00051 0.00268 1.88649 A33 1.95706 -0.00017 -0.00140 0.00048 -0.00092 1.95614 A34 1.88463 -0.00002 -0.00162 -0.00050 -0.00211 1.88252 A35 1.89713 0.00030 0.00143 0.00025 0.00168 1.89881 A36 1.88987 0.00011 -0.00033 -0.00038 -0.00070 1.88917 A37 1.95157 0.00010 0.00142 0.00019 0.00161 1.95318 A38 1.90146 0.00007 0.00031 0.00053 0.00084 1.90230 A39 1.95693 -0.00004 0.00083 -0.00150 -0.00067 1.95626 A40 1.87433 -0.00002 -0.00009 0.00009 0.00000 1.87433 A41 1.90236 0.00000 -0.00068 0.00032 -0.00036 1.90200 A42 1.87376 -0.00012 -0.00197 0.00044 -0.00152 1.87224 D1 1.49824 0.00008 -0.03445 -0.00029 -0.03476 1.46348 D2 -1.60608 -0.00005 -0.01055 0.00074 -0.00980 -1.61588 D3 -2.58330 0.00014 -0.03376 0.00127 -0.03250 -2.61580 D4 0.59557 0.00000 -0.00986 0.00231 -0.00754 0.58803 D5 -0.49373 0.00009 -0.03190 -0.00006 -0.03196 -0.52570 D6 2.68513 -0.00005 -0.00800 0.00098 -0.00700 2.67813 D7 1.23805 0.00007 -0.01512 0.00383 -0.01128 1.22677 D8 -2.97620 -0.00008 -0.01590 0.00330 -0.01260 -2.98879 D9 -0.89611 -0.00011 -0.01574 0.00346 -0.01228 -0.90839 D10 -0.99975 0.00015 -0.01610 0.00225 -0.01385 -1.01360 D11 1.06919 0.00000 -0.01688 0.00172 -0.01517 1.05402 D12 -3.13391 -0.00002 -0.01672 0.00187 -0.01485 3.13443 D13 -3.05917 0.00019 -0.01771 0.00364 -0.01407 -3.07324 D14 -0.99023 0.00004 -0.01850 0.00311 -0.01539 -1.00562 D15 1.08985 0.00001 -0.01834 0.00326 -0.01507 1.07478 D16 0.95506 -0.00030 -0.00562 -0.00047 -0.00609 0.94897 D17 3.02401 -0.00021 -0.00467 0.00010 -0.00457 3.01945 D18 -1.18765 -0.00034 -0.00639 0.00007 -0.00632 -1.19397 D19 -3.13423 0.00029 -0.00702 0.00117 -0.00585 -3.14008 D20 -1.06528 0.00037 -0.00606 0.00175 -0.00432 -1.06960 D21 1.00624 0.00025 -0.00779 0.00172 -0.00608 1.00016 D22 -1.10318 -0.00006 -0.00650 0.00032 -0.00618 -1.10936 D23 0.96577 0.00002 -0.00555 0.00089 -0.00466 0.96112 D24 3.03729 -0.00010 -0.00728 0.00087 -0.00641 3.03088 D25 3.14130 -0.00020 0.00054 -0.00483 -0.00415 3.13715 D26 0.01587 -0.00016 0.00508 -0.00229 0.00286 0.01873 D27 -0.03628 -0.00005 -0.02249 -0.00581 -0.02814 -0.06442 D28 3.12148 0.00000 -0.01795 -0.00326 -0.02113 3.10035 D29 -3.05619 0.00012 0.02460 0.00676 0.03135 -3.02484 D30 1.18376 0.00066 0.05752 0.01300 0.07032 1.25408 D31 -0.74024 0.00038 0.08436 0.01511 0.09994 -0.64030 D32 0.12141 -0.00001 0.04768 0.00772 0.05533 0.17674 D33 -1.92183 0.00052 0.08061 0.01395 0.09431 -1.82752 D34 2.43737 0.00025 0.10745 0.01607 0.12392 2.56128 D35 -0.05274 0.00011 -0.00434 0.00143 -0.00287 -0.05560 D36 3.11241 0.00013 0.00126 0.00286 0.00408 3.11649 D37 3.07277 0.00007 -0.00885 -0.00111 -0.00983 3.06294 D38 -0.04526 0.00008 -0.00325 0.00033 -0.00289 -0.04815 D39 0.05086 -0.00007 0.00532 0.00136 0.00659 0.05744 D40 -3.08119 -0.00006 0.01296 0.00073 0.01356 -3.06763 D41 -3.11429 -0.00009 -0.00029 -0.00007 -0.00035 -3.11464 D42 0.03684 -0.00008 0.00735 -0.00070 0.00662 0.04347 D43 0.04117 -0.00001 0.02146 0.00065 0.02196 0.06314 D44 3.13606 -0.00002 0.00812 -0.00189 0.00615 -3.14097 D45 -3.11012 -0.00002 0.01370 0.00128 0.01486 -3.09526 D46 -0.01523 -0.00003 0.00036 -0.00126 -0.00095 -0.01618 D47 -0.12610 0.00003 -0.04805 -0.00523 -0.05318 -0.17927 D48 1.92979 0.00012 -0.09326 -0.01431 -0.10756 1.82223 D49 -2.44151 -0.00017 -0.10911 -0.01420 -0.12341 -2.56492 D50 3.06036 0.00003 -0.03515 -0.00279 -0.03788 3.02248 D51 -1.16693 0.00012 -0.08036 -0.01187 -0.09227 -1.25920 D52 0.74495 -0.00017 -0.09620 -0.01176 -0.10811 0.63684 D53 1.10977 -0.00001 0.05164 -0.00020 0.05150 1.16127 D54 -2.03335 0.00001 0.05868 0.00338 0.06212 -1.97124 D55 -1.08639 -0.00012 0.06988 0.00252 0.07212 -1.01428 D56 2.05366 -0.00010 0.07693 0.00610 0.08274 2.13640 D57 -3.12611 0.00007 0.05747 0.00090 0.05860 -3.06751 D58 0.01394 0.00009 0.06451 0.00448 0.06922 0.08317 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.247403 0.001800 NO RMS Displacement 0.053686 0.001200 NO Predicted change in Energy=-3.202862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004375 0.142941 -0.011341 2 6 0 0.008087 0.056725 1.489744 3 6 0 1.154868 -0.292260 2.186290 4 6 0 1.152280 -0.365404 3.584686 5 6 0 0.017216 -0.029379 4.377788 6 6 0 -1.139152 0.316629 3.751936 7 6 0 -1.238102 0.266044 2.278534 8 7 0 -2.150784 -1.128255 1.972550 9 8 0 -1.690476 -2.150963 2.409518 10 8 0 -3.154639 -0.923845 1.339664 11 1 0 -1.890278 1.032273 1.863829 12 1 0 -2.032427 0.581839 4.310854 13 1 0 0.094039 -0.038808 5.459749 14 1 0 2.067157 -0.666065 4.090236 15 1 0 2.075385 -0.491664 1.645801 16 6 0 -0.224887 -1.274811 -0.628572 17 1 0 -1.246926 -1.626666 -0.461928 18 1 0 -0.066134 -1.204771 -1.708313 19 1 0 0.472655 -2.015620 -0.227296 20 6 0 -0.980568 1.168628 -0.597958 21 1 0 -0.830145 2.168156 -0.174980 22 1 0 -0.817281 1.242241 -1.676574 23 1 0 -2.023199 0.871261 -0.446625 24 1 0 1.025958 0.434206 -0.291204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503563 0.000000 3 C 2.518455 1.386389 0.000000 4 C 3.808872 2.424078 1.400310 0.000000 5 C 4.392528 2.889342 2.483148 1.424884 0.000000 6 C 3.937014 2.549750 2.843330 2.396623 1.359631 7 C 2.608147 1.489628 2.458967 2.796191 2.463729 8 N 3.193191 2.509582 3.416417 3.753819 3.419491 9 O 3.740998 2.933425 3.405964 3.556754 3.360270 10 O 3.597584 3.314645 4.437063 4.888919 4.482290 11 H 2.810139 2.166892 3.336358 3.764573 3.329508 12 H 4.798183 3.521094 3.928953 3.401021 2.139884 13 H 5.474842 3.972085 3.450381 2.177705 1.084727 14 H 4.661812 3.394813 2.144065 1.087648 2.165713 15 H 2.727256 2.144483 1.085929 2.151125 3.451596 16 C 1.563188 2.512872 3.285206 4.524948 5.164625 17 H 2.213660 2.866686 3.816060 4.870529 5.250927 18 H 2.168182 3.438670 4.182279 5.495899 6.199122 19 H 2.219304 2.731056 3.043154 4.209075 5.035810 20 C 1.538268 2.563643 3.800831 4.939312 5.214292 21 H 2.196519 2.816395 3.945823 4.948134 5.125902 22 H 2.157911 3.480265 4.600628 5.843333 6.242491 23 H 2.197948 2.922176 4.287905 5.278681 5.315016 24 H 1.098541 2.085744 2.585024 3.959527 4.799162 6 7 8 9 10 6 C 0.000000 7 C 1.477587 0.000000 8 N 2.505455 1.694309 0.000000 9 O 2.862700 2.462462 1.203643 0.000000 10 O 3.379352 2.443445 1.204181 2.189561 0.000000 11 H 2.154364 1.088311 2.178891 3.235844 2.387416 12 H 1.086584 2.204768 2.899326 3.346672 3.514884 13 H 2.136287 3.462321 4.287970 4.116989 5.320930 14 H 3.370541 3.882760 4.742282 4.376018 5.907558 15 H 3.927135 3.457408 4.286318 4.185480 5.256772 16 C 4.749465 3.442689 3.239813 3.485051 3.546910 17 H 4.641623 3.330551 2.644250 2.952427 2.716443 18 H 5.768913 4.408147 4.230883 4.526621 4.348327 19 H 4.885857 3.796297 3.536831 3.413245 4.099341 20 C 4.435384 3.025754 3.640410 4.535257 3.586001 21 H 4.352507 3.131164 4.149975 5.106328 4.154261 22 H 5.516256 4.095477 4.551217 5.382605 4.387808 23 H 4.326323 2.899854 3.141137 4.171581 2.773696 24 H 4.587866 3.428965 4.202090 4.621256 4.688435 11 12 13 14 15 11 H 0.000000 12 H 2.492193 0.000000 13 H 4.244452 2.495400 0.000000 14 H 4.847941 4.290981 2.482380 0.000000 15 H 4.253987 5.012887 4.321690 2.450662 0.000000 16 C 3.782622 5.577838 6.220697 5.281211 3.328264 17 H 3.590684 5.317326 6.275806 5.712101 4.094936 18 H 4.592610 6.579411 7.264038 6.201960 4.042859 19 H 4.387016 5.798020 6.032713 4.796334 2.898220 20 C 2.628033 5.054420 6.269649 5.885057 4.138825 21 H 2.563368 4.907606 6.121682 5.883812 4.339584 22 H 3.705382 6.145079 7.307441 6.724412 4.734144 23 H 2.319869 4.766283 6.340045 6.299007 4.799396 24 H 3.675090 5.527608 5.845141 4.635915 2.389670 16 17 18 19 20 16 C 0.000000 17 H 1.093679 0.000000 18 H 1.093595 1.767976 0.000000 19 H 1.093794 1.778566 1.772338 0.000000 20 C 2.557809 2.811249 2.775266 3.519756 0.000000 21 H 3.525068 3.828409 3.783048 4.382238 1.095716 22 H 2.790124 3.144930 2.559902 3.791833 1.093386 23 H 2.805825 2.615812 3.119594 3.822496 1.094718 24 H 2.144568 3.072840 2.426337 2.512345 2.158616 21 22 23 24 21 H 0.000000 22 H 1.764161 0.000000 23 H 1.783004 1.761998 0.000000 24 H 2.542677 2.443297 3.084239 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592818 -1.141199 0.104370 2 6 0 0.117076 -0.858036 0.156402 3 6 0 -0.797943 -1.700465 -0.456075 4 6 0 -2.171336 -1.433256 -0.398977 5 6 0 -2.720023 -0.339924 0.331681 6 6 0 -1.872592 0.524625 0.950562 7 6 0 -0.410083 0.377825 0.799631 8 7 0 0.020724 1.611667 -0.278665 9 8 0 -0.529327 1.575466 -1.348661 10 8 0 0.841155 2.376554 0.159389 11 1 0 0.146788 0.676992 1.685528 12 1 0 -2.240388 1.373529 1.520434 13 1 0 -3.796285 -0.221517 0.397030 14 1 0 -2.852859 -2.107080 -0.913239 15 1 0 -0.451344 -2.592116 -0.969951 16 6 0 2.196661 -0.592541 -1.229010 17 1 0 2.218512 0.500844 -1.241918 18 1 0 3.227376 -0.949560 -1.307191 19 1 0 1.645052 -0.944337 -2.105568 20 6 0 2.390668 -0.641585 1.320959 21 1 0 1.979052 -1.020028 2.263267 22 1 0 3.419523 -1.003759 1.244913 23 1 0 2.433252 0.451433 1.364597 24 1 0 1.680149 -2.234897 0.049683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2451092 0.9053353 0.6931383 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 724.0759420642 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.59D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.012960 -0.006634 -0.016302 Ang= -2.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977319807 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444905 -0.000540744 0.000401443 2 6 -0.000249038 0.000166237 -0.001026739 3 6 -0.000176641 -0.000060932 0.000464356 4 6 0.000056377 0.000013002 -0.000191157 5 6 -0.000003622 0.000044637 -0.000141270 6 6 -0.000306623 -0.000215398 0.000037901 7 6 0.000690267 0.000630111 0.000891123 8 7 0.000798436 0.001013146 0.000752454 9 8 0.000088677 -0.001077205 0.000294571 10 8 -0.001421263 -0.000181219 -0.000282281 11 1 -0.000097664 -0.000092964 -0.000162567 12 1 -0.000149365 -0.000018093 -0.000180990 13 1 0.000063591 -0.000072053 0.000006494 14 1 0.000046647 0.000165693 0.000015127 15 1 -0.000010549 -0.000115684 -0.000003503 16 6 0.000348336 -0.000265995 -0.000438836 17 1 -0.000017613 0.000333816 -0.000339792 18 1 0.000022212 0.000096437 -0.000034786 19 1 0.000097780 0.000139837 -0.000024679 20 6 0.000021755 0.000440773 0.000210101 21 1 -0.000038484 -0.000087438 0.000017496 22 1 -0.000089134 -0.000049778 -0.000074979 23 1 -0.000033209 -0.000060996 -0.000141796 24 1 -0.000085778 -0.000205191 -0.000047689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421263 RMS 0.000385161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757702 RMS 0.000404815 Search for a local minimum. Step number 21 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -5.70D-05 DEPred=-3.20D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.9657D+00 1.1142D+00 Trust test= 1.78D+00 RLast= 3.71D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 0 ITU= 0 Eigenvalues --- 0.00109 0.00247 0.00275 0.00500 0.00832 Eigenvalues --- 0.01810 0.02013 0.02113 0.02139 0.02150 Eigenvalues --- 0.02158 0.02223 0.03926 0.04550 0.04753 Eigenvalues --- 0.05161 0.05413 0.05694 0.05794 0.05853 Eigenvalues --- 0.06623 0.07661 0.07846 0.15591 0.15865 Eigenvalues --- 0.15890 0.15983 0.15993 0.16011 0.16039 Eigenvalues --- 0.16078 0.16144 0.16461 0.16998 0.18013 Eigenvalues --- 0.18729 0.21516 0.21869 0.22042 0.24126 Eigenvalues --- 0.25919 0.26782 0.28698 0.29232 0.30079 Eigenvalues --- 0.33945 0.34059 0.34119 0.34206 0.34216 Eigenvalues --- 0.34328 0.34379 0.34936 0.35034 0.35144 Eigenvalues --- 0.35184 0.35280 0.38570 0.42008 0.44389 Eigenvalues --- 0.45907 0.46121 0.50327 0.79611 1.12417 Eigenvalues --- 1.92217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.87316080D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92282 -0.13348 0.01264 -0.32051 0.51852 Iteration 1 RMS(Cart)= 0.01451435 RMS(Int)= 0.00014171 Iteration 2 RMS(Cart)= 0.00013061 RMS(Int)= 0.00010173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84132 0.00046 -0.00100 0.00008 -0.00091 2.84041 R2 2.95400 0.00000 -0.00006 0.00049 0.00043 2.95443 R3 2.90690 0.00024 0.00169 0.00008 0.00177 2.90868 R4 2.07594 -0.00012 -0.00049 0.00007 -0.00042 2.07553 R5 2.61990 0.00018 -0.00051 0.00037 -0.00016 2.61974 R6 2.81499 0.00109 0.00294 -0.00039 0.00250 2.81749 R7 2.64620 -0.00022 0.00023 -0.00025 0.00002 2.64622 R8 2.05211 0.00001 0.00000 0.00003 0.00003 2.05213 R9 2.69264 -0.00016 -0.00021 0.00024 0.00009 2.69273 R10 2.05536 0.00000 0.00005 -0.00002 0.00004 2.05539 R11 2.56933 -0.00013 -0.00039 0.00003 -0.00035 2.56899 R12 2.04984 0.00001 0.00002 0.00000 0.00002 2.04986 R13 2.79224 -0.00027 0.00292 -0.00141 0.00148 2.79371 R14 2.05335 0.00003 0.00002 0.00011 0.00013 2.05347 R15 3.20178 0.00035 -0.02459 0.00734 -0.01725 3.18453 R16 2.05661 0.00006 0.00155 -0.00019 0.00137 2.05798 R17 2.27456 0.00106 0.00308 -0.00056 0.00252 2.27707 R18 2.27557 0.00130 0.00237 0.00006 0.00243 2.27800 R19 2.06675 -0.00014 -0.00035 -0.00015 -0.00049 2.06626 R20 2.06660 0.00004 -0.00004 0.00001 -0.00004 2.06656 R21 2.06697 -0.00004 -0.00013 0.00000 -0.00013 2.06684 R22 2.07060 -0.00008 -0.00020 -0.00006 -0.00026 2.07034 R23 2.06620 0.00006 0.00015 -0.00003 0.00012 2.06632 R24 2.06872 0.00003 0.00020 -0.00014 0.00006 2.06878 A1 1.92044 0.00133 0.00497 0.00010 0.00508 1.92552 A2 2.00483 -0.00059 -0.00353 0.00061 -0.00293 2.00190 A3 1.84133 -0.00027 0.00046 -0.00055 -0.00007 1.84126 A4 1.93934 -0.00042 -0.00086 0.00020 -0.00068 1.93867 A5 1.85070 -0.00042 -0.00101 -0.00030 -0.00129 1.84941 A6 1.89811 0.00037 0.00009 -0.00018 -0.00009 1.89802 A7 2.11538 -0.00093 0.00084 0.00065 0.00160 2.11699 A8 2.11592 0.00176 -0.00064 0.00085 0.00031 2.11624 A9 2.05028 -0.00081 0.00001 -0.00141 -0.00133 2.04895 A10 2.10988 0.00044 0.00079 0.00017 0.00102 2.11090 A11 2.09132 -0.00020 -0.00024 -0.00014 -0.00041 2.09091 A12 2.08176 -0.00023 -0.00055 -0.00006 -0.00064 2.08112 A13 2.14719 0.00009 0.00080 0.00012 0.00103 2.14822 A14 2.06810 -0.00003 -0.00040 -0.00005 -0.00050 2.06760 A15 2.06751 -0.00006 -0.00037 -0.00009 -0.00051 2.06700 A16 2.07295 -0.00004 -0.00022 0.00007 -0.00006 2.07289 A17 2.09061 -0.00006 -0.00008 -0.00020 -0.00032 2.09029 A18 2.11950 0.00010 0.00032 0.00014 0.00041 2.11991 A19 2.10279 0.00004 0.00104 -0.00099 0.00008 2.10287 A20 2.12296 0.00023 0.00141 0.00070 0.00214 2.12510 A21 2.05582 -0.00026 -0.00227 0.00027 -0.00198 2.05383 A22 2.06782 0.00027 -0.00060 0.00180 0.00181 2.06963 A23 1.81252 0.00107 0.01160 -0.00421 0.00742 1.81994 A24 1.98065 -0.00023 -0.00788 0.00150 -0.00583 1.97482 A25 1.81763 -0.00124 0.00273 -0.00068 0.00215 1.81978 A26 1.97796 0.00002 -0.00711 0.00156 -0.00515 1.97280 A27 1.75968 0.00007 0.00457 -0.00177 0.00253 1.76221 A28 2.01270 0.00019 -0.00003 0.00139 0.00138 2.01407 A29 1.98699 0.00045 0.00469 -0.00296 0.00175 1.98874 A30 2.28345 -0.00064 -0.00468 0.00158 -0.00309 2.28036 A31 1.94838 -0.00010 0.00051 -0.00018 0.00034 1.94872 A32 1.88649 -0.00016 -0.00210 0.00011 -0.00200 1.88449 A33 1.95614 -0.00007 -0.00061 -0.00012 -0.00073 1.95542 A34 1.88252 -0.00002 0.00061 0.00021 0.00082 1.88334 A35 1.89881 0.00027 0.00100 0.00028 0.00128 1.90009 A36 1.88917 0.00008 0.00061 -0.00030 0.00032 1.88949 A37 1.95318 0.00001 0.00068 -0.00043 0.00025 1.95343 A38 1.90230 0.00003 -0.00031 -0.00009 -0.00039 1.90191 A39 1.95626 0.00001 -0.00093 0.00040 -0.00053 1.95573 A40 1.87433 0.00003 0.00045 0.00022 0.00068 1.87501 A41 1.90200 0.00002 0.00050 0.00022 0.00072 1.90272 A42 1.87224 -0.00010 -0.00039 -0.00034 -0.00073 1.87151 D1 1.46348 0.00003 0.02286 -0.00194 0.02091 1.48439 D2 -1.61588 -0.00027 0.01185 -0.00359 0.00825 -1.60764 D3 -2.61580 0.00011 0.02303 -0.00110 0.02194 -2.59385 D4 0.58803 -0.00019 0.01203 -0.00275 0.00928 0.59731 D5 -0.52570 0.00004 0.02142 -0.00135 0.02008 -0.50562 D6 2.67813 -0.00026 0.01042 -0.00300 0.00742 2.68554 D7 1.22677 0.00015 0.00441 -0.00211 0.00231 1.22908 D8 -2.98879 -0.00003 0.00413 -0.00188 0.00225 -2.98654 D9 -0.90839 -0.00008 0.00317 -0.00225 0.00092 -0.90747 D10 -1.01360 0.00022 0.00587 -0.00314 0.00272 -1.01088 D11 1.05402 0.00004 0.00559 -0.00292 0.00267 1.05669 D12 3.13443 -0.00001 0.00463 -0.00329 0.00134 3.13576 D13 -3.07324 0.00025 0.00680 -0.00285 0.00395 -3.06929 D14 -1.00562 0.00007 0.00652 -0.00263 0.00389 -1.00173 D15 1.07478 0.00002 0.00557 -0.00300 0.00257 1.07735 D16 0.94897 -0.00051 -0.00185 -0.00418 -0.00604 0.94293 D17 3.01945 -0.00044 -0.00108 -0.00423 -0.00530 3.01415 D18 -1.19397 -0.00055 -0.00233 -0.00445 -0.00678 -1.20075 D19 -3.14008 0.00047 0.00135 -0.00338 -0.00203 3.14107 D20 -1.06960 0.00054 0.00213 -0.00342 -0.00130 -1.07090 D21 1.00016 0.00043 0.00088 -0.00365 -0.00278 0.99739 D22 -1.10936 -0.00005 -0.00031 -0.00374 -0.00404 -1.11340 D23 0.96112 0.00001 0.00047 -0.00378 -0.00331 0.95781 D24 3.03088 -0.00009 -0.00078 -0.00401 -0.00478 3.02610 D25 3.13715 -0.00031 -0.00510 -0.00411 -0.00924 3.12790 D26 0.01873 -0.00028 -0.00539 -0.00230 -0.00769 0.01104 D27 -0.06442 0.00007 0.00552 -0.00244 0.00300 -0.06142 D28 3.10035 0.00010 0.00523 -0.00063 0.00455 3.10490 D29 -3.02484 0.00024 -0.00580 0.00411 -0.00167 -3.02651 D30 1.25408 0.00089 -0.01783 0.00702 -0.01066 1.24342 D31 -0.64030 0.00031 -0.02573 0.01074 -0.01521 -0.65551 D32 0.17674 -0.00004 -0.01642 0.00245 -0.01395 0.16279 D33 -1.82752 0.00061 -0.02845 0.00536 -0.02294 -1.85046 D34 2.56128 0.00003 -0.03635 0.00908 -0.02750 2.53379 D35 -0.05560 0.00001 0.00497 0.00133 0.00628 -0.04932 D36 3.11649 0.00008 0.00321 0.00213 0.00535 3.12184 D37 3.06294 -0.00002 0.00526 -0.00047 0.00474 3.06768 D38 -0.04815 0.00005 0.00350 0.00033 0.00381 -0.04434 D39 0.05744 -0.00006 -0.00401 0.00022 -0.00375 0.05370 D40 -3.06763 0.00002 -0.00645 0.00008 -0.00632 -3.07395 D41 -3.11464 -0.00013 -0.00224 -0.00057 -0.00281 -3.11746 D42 0.04347 -0.00005 -0.00469 -0.00071 -0.00539 0.03808 D43 0.06314 0.00008 -0.00760 -0.00043 -0.00795 0.05519 D44 -3.14097 0.00012 -0.00258 -0.00079 -0.00336 3.13885 D45 -3.09526 0.00001 -0.00511 -0.00028 -0.00534 -3.10059 D46 -0.01618 0.00004 -0.00010 -0.00065 -0.00075 -0.01693 D47 -0.17927 -0.00007 0.01777 -0.00104 0.01668 -0.16260 D48 1.82223 0.00053 0.03436 -0.00585 0.02851 1.85074 D49 -2.56492 -0.00005 0.03805 -0.00763 0.03049 -2.53443 D50 3.02248 -0.00012 0.01289 -0.00070 0.01213 3.03461 D51 -1.25920 0.00048 0.02947 -0.00552 0.02397 -1.23523 D52 0.63684 -0.00010 0.03317 -0.00730 0.02594 0.66278 D53 1.16127 0.00007 -0.01217 -0.00393 -0.01614 1.14513 D54 -1.97124 -0.00029 -0.01582 -0.00483 -0.02069 -1.99192 D55 -1.01428 -0.00016 -0.01934 -0.00364 -0.02282 -1.03709 D56 2.13640 -0.00052 -0.02299 -0.00454 -0.02737 2.10904 D57 -3.06751 0.00022 -0.01438 -0.00442 -0.01893 -3.08644 D58 0.08317 -0.00014 -0.01803 -0.00533 -0.02348 0.05969 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.068079 0.001800 NO RMS Displacement 0.014501 0.001200 NO Predicted change in Energy=-7.341771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006048 0.132963 -0.011029 2 6 0 0.009566 0.046748 1.489571 3 6 0 1.159518 -0.285088 2.189100 4 6 0 1.158626 -0.347415 3.588031 5 6 0 0.019223 -0.024155 4.380297 6 6 0 -1.142111 0.302400 3.753586 7 6 0 -1.238139 0.253478 2.279151 8 7 0 -2.159348 -1.122993 1.968455 9 8 0 -1.699905 -2.156829 2.383254 10 8 0 -3.175328 -0.904187 1.357667 11 1 0 -1.881191 1.030299 1.868019 12 1 0 -2.040888 0.554619 4.309817 13 1 0 0.096415 -0.030096 5.462269 14 1 0 2.078507 -0.630040 4.094944 15 1 0 2.082307 -0.478064 1.650127 16 6 0 -0.231578 -1.280442 -0.635597 17 1 0 -1.256194 -1.626073 -0.473536 18 1 0 -0.069039 -1.204349 -1.714346 19 1 0 0.460846 -2.027125 -0.236537 20 6 0 -0.973643 1.167378 -0.593562 21 1 0 -0.819469 2.163630 -0.164605 22 1 0 -0.808343 1.245780 -1.671600 23 1 0 -2.017769 0.873185 -0.446156 24 1 0 1.028916 0.418805 -0.290933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503079 0.000000 3 C 2.519092 1.386306 0.000000 4 C 3.809518 2.424713 1.400319 0.000000 5 C 4.394156 2.891612 2.483890 1.424929 0.000000 6 C 3.939454 2.552935 2.844337 2.396467 1.359449 7 C 2.609109 1.490953 2.459050 2.796198 2.464316 8 N 3.191351 2.510341 3.430108 3.772731 3.430831 9 O 3.726394 2.928602 3.423070 3.591192 3.389967 10 O 3.615268 3.326443 4.457068 4.905881 4.485076 11 H 2.810286 2.164615 3.328551 3.754600 3.321895 12 H 4.799735 3.523646 3.930032 3.401695 2.141029 13 H 5.476472 3.974390 3.450920 2.177557 1.084738 14 H 4.662218 3.395074 2.143776 1.087667 2.165450 15 H 2.728304 2.144169 1.085942 2.150750 3.451982 16 C 1.563415 2.517126 3.302240 4.543373 5.176906 17 H 2.213906 2.873024 3.837126 4.895166 5.268067 18 H 2.166872 3.440423 4.194196 5.509691 6.208488 19 H 2.218936 2.735699 3.067010 4.235049 5.051938 20 C 1.539205 2.561632 3.795160 4.932229 5.210068 21 H 2.197423 2.811545 3.930971 4.929551 5.113310 22 H 2.158493 3.478456 4.595763 5.837033 6.238835 23 H 2.198431 2.922349 4.287344 5.277689 5.314998 24 H 1.098321 2.085113 2.581295 3.956043 4.799592 6 7 8 9 10 6 C 0.000000 7 C 1.478368 0.000000 8 N 2.500642 1.685180 0.000000 9 O 2.869974 2.456348 1.204974 0.000000 10 O 3.366044 2.437626 1.205467 2.190391 0.000000 11 H 2.152078 1.089035 2.173505 3.233592 2.382747 12 H 1.086650 2.204245 2.882775 3.343630 3.482852 13 H 2.136375 3.463191 4.299957 4.150914 5.321287 14 H 3.370214 3.883021 4.767009 4.420109 5.930482 15 H 3.928171 3.457772 4.302198 4.202481 5.282976 16 C 4.753880 3.444101 3.243790 3.469510 3.574958 17 H 4.647642 3.333215 2.651810 2.939359 2.749090 18 H 5.772353 4.409090 4.235450 4.511903 4.379086 19 H 4.890525 3.796892 3.541872 3.398378 4.126043 20 C 4.435568 3.026161 3.635330 4.520977 3.598067 21 H 4.349769 3.129841 4.140907 5.092456 4.156787 22 H 5.516702 4.096074 4.548219 5.367911 4.404705 23 H 4.327863 2.901578 3.136099 4.157834 2.784380 24 H 4.591844 3.431064 4.200833 4.607779 4.705725 11 12 13 14 15 11 H 0.000000 12 H 2.492820 0.000000 13 H 4.237216 2.497619 0.000000 14 H 4.836851 4.291737 2.481572 0.000000 15 H 4.246405 5.014093 4.321675 2.449539 0.000000 16 C 3.785346 5.576573 6.233371 5.304483 3.349986 17 H 3.595805 5.315226 6.293685 5.743111 4.119886 18 H 4.594659 6.578199 7.273930 6.220100 4.058997 19 H 4.388865 5.795982 6.049572 4.830156 2.930568 20 C 2.627131 5.055454 6.265146 5.876089 4.132850 21 H 2.557978 4.909300 6.108435 5.860598 4.323436 22 H 3.704907 6.146073 7.303323 6.716073 4.728781 23 H 2.323520 4.766686 6.339966 6.297678 4.799052 24 H 3.674741 5.532544 5.845546 4.630079 2.383636 16 17 18 19 20 16 C 0.000000 17 H 1.093418 0.000000 18 H 1.093576 1.768276 0.000000 19 H 1.093725 1.779111 1.772472 0.000000 20 C 2.558172 2.810268 2.774807 3.519953 0.000000 21 H 3.525490 3.827272 3.782608 4.382557 1.095579 22 H 2.790656 3.143798 2.559596 3.792381 1.093451 23 H 2.804367 2.612860 3.118013 3.820899 1.094749 24 H 2.143613 3.071904 2.422032 2.511620 2.159210 21 22 23 24 21 H 0.000000 22 H 1.764541 0.000000 23 H 1.783379 1.761604 0.000000 24 H 2.544975 2.442468 3.084289 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584259 -1.150043 0.103344 2 6 0 0.110420 -0.858493 0.148553 3 6 0 -0.809825 -1.705270 -0.449747 4 6 0 -2.182509 -1.435149 -0.389198 5 6 0 -2.726789 -0.328938 0.325280 6 6 0 -1.875824 0.543116 0.928172 7 6 0 -0.413061 0.384394 0.784274 8 7 0 0.035744 1.614467 -0.276539 9 8 0 -0.488513 1.578625 -1.360898 10 8 0 0.839701 2.386851 0.181967 11 1 0 0.136815 0.671777 1.679284 12 1 0 -2.237875 1.404285 1.483254 13 1 0 -3.802628 -0.205827 0.389091 14 1 0 -2.867481 -2.116619 -0.888630 15 1 0 -0.467829 -2.604078 -0.954181 16 6 0 2.205530 -0.603261 -1.223049 17 1 0 2.238650 0.489614 -1.232575 18 1 0 3.233010 -0.971413 -1.291305 19 1 0 1.658594 -0.948230 -2.105145 20 6 0 2.375077 -0.658350 1.328904 21 1 0 1.950834 -1.033327 2.266829 22 1 0 3.401378 -1.029666 1.262083 23 1 0 2.427758 0.434248 1.372844 24 1 0 1.665401 -2.243885 0.046474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391015 0.9061685 0.6907939 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.6485826071 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000513 0.002468 0.002756 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977348813 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291180 -0.000344311 0.000128604 2 6 -0.000134522 0.000533689 -0.000095055 3 6 -0.000071642 -0.000197742 0.000062032 4 6 -0.000038013 0.000023862 -0.000055611 5 6 0.000044137 -0.000105617 -0.000016089 6 6 0.000022911 -0.000229763 -0.000146742 7 6 0.000353527 0.000404467 -0.000006382 8 7 -0.000189175 0.000811589 0.000692825 9 8 0.000014766 -0.000256284 -0.000008652 10 8 -0.000551162 -0.000600467 -0.000026763 11 1 -0.000007571 -0.000238533 -0.000047938 12 1 -0.000041884 -0.000002716 -0.000061517 13 1 0.000034555 -0.000041111 0.000004786 14 1 0.000016709 0.000080224 0.000007176 15 1 0.000012504 -0.000082731 0.000000630 16 6 0.000464157 0.000021288 -0.000170070 17 1 -0.000152098 0.000209365 -0.000231060 18 1 -0.000021672 0.000025847 -0.000031882 19 1 0.000025544 0.000061514 0.000001248 20 6 0.000072062 0.000073649 0.000075590 21 1 -0.000028591 -0.000021988 0.000009940 22 1 -0.000035431 -0.000006130 -0.000030131 23 1 -0.000043833 -0.000020658 -0.000030194 24 1 -0.000036457 -0.000097443 -0.000024746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811589 RMS 0.000215871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001237085 RMS 0.000291467 Search for a local minimum. Step number 22 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -2.90D-05 DEPred=-7.34D-06 R= 3.95D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.9657D+00 3.1296D-01 Trust test= 3.95D+00 RLast= 1.04D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 -1 1 ITU= 0 0 Eigenvalues --- 0.00119 0.00253 0.00264 0.00492 0.00726 Eigenvalues --- 0.01410 0.01963 0.02061 0.02117 0.02148 Eigenvalues --- 0.02151 0.02216 0.03810 0.04553 0.04770 Eigenvalues --- 0.05169 0.05386 0.05643 0.05752 0.05818 Eigenvalues --- 0.06720 0.07733 0.07833 0.14567 0.15738 Eigenvalues --- 0.15894 0.15976 0.15985 0.15995 0.16015 Eigenvalues --- 0.16054 0.16134 0.16191 0.16858 0.18688 Eigenvalues --- 0.18837 0.19953 0.21890 0.22075 0.23074 Eigenvalues --- 0.24895 0.27058 0.28553 0.29093 0.30312 Eigenvalues --- 0.33887 0.34059 0.34072 0.34171 0.34212 Eigenvalues --- 0.34274 0.34351 0.35015 0.35120 0.35146 Eigenvalues --- 0.35185 0.35263 0.38830 0.42021 0.44471 Eigenvalues --- 0.45901 0.46112 0.50169 0.77498 1.07074 Eigenvalues --- 1.47901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.04982954D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16328 0.18596 -0.55124 -0.19161 0.39361 Iteration 1 RMS(Cart)= 0.01177679 RMS(Int)= 0.00005936 Iteration 2 RMS(Cart)= 0.00006262 RMS(Int)= 0.00003936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84041 0.00030 -0.00018 -0.00049 -0.00067 2.83973 R2 2.95443 -0.00016 0.00016 -0.00007 0.00009 2.95452 R3 2.90868 0.00002 0.00066 -0.00011 0.00055 2.90922 R4 2.07553 -0.00005 -0.00020 -0.00015 -0.00035 2.07518 R5 2.61974 0.00010 0.00007 0.00028 0.00033 2.62007 R6 2.81749 0.00065 -0.00059 -0.00022 -0.00083 2.81667 R7 2.64622 -0.00014 -0.00008 -0.00022 -0.00030 2.64592 R8 2.05213 0.00002 0.00001 0.00001 0.00003 2.05216 R9 2.69273 -0.00021 0.00010 -0.00015 -0.00003 2.69269 R10 2.05539 -0.00001 0.00000 -0.00002 -0.00002 2.05537 R11 2.56899 -0.00004 0.00001 0.00027 0.00029 2.56928 R12 2.04986 0.00001 0.00001 0.00002 0.00002 2.04988 R13 2.79371 -0.00014 -0.00061 -0.00079 -0.00140 2.79231 R14 2.05347 0.00000 0.00003 -0.00016 -0.00012 2.05335 R15 3.18453 0.00031 0.00433 0.00417 0.00850 3.19303 R16 2.05798 -0.00015 -0.00057 -0.00022 -0.00078 2.05719 R17 2.27707 0.00022 0.00001 -0.00033 -0.00031 2.27676 R18 2.27800 0.00037 0.00040 -0.00023 0.00017 2.27817 R19 2.06626 0.00004 -0.00012 0.00008 -0.00004 2.06622 R20 2.06656 0.00003 0.00002 -0.00002 -0.00001 2.06655 R21 2.06684 -0.00002 -0.00013 0.00010 -0.00002 2.06682 R22 2.07034 -0.00003 -0.00021 0.00000 -0.00021 2.07013 R23 2.06632 0.00003 0.00017 -0.00001 0.00016 2.06648 R24 2.06878 0.00004 0.00023 -0.00002 0.00021 2.06899 A1 1.92552 0.00073 0.00286 -0.00038 0.00248 1.92800 A2 2.00190 -0.00027 -0.00176 0.00033 -0.00143 2.00047 A3 1.84126 -0.00018 0.00006 -0.00043 -0.00036 1.84090 A4 1.93867 -0.00029 -0.00026 0.00015 -0.00012 1.93854 A5 1.84941 -0.00022 -0.00092 -0.00011 -0.00102 1.84839 A6 1.89802 0.00022 0.00002 0.00040 0.00042 1.89843 A7 2.11699 -0.00093 0.00125 -0.00034 0.00096 2.11795 A8 2.11624 0.00124 -0.00014 0.00056 0.00047 2.11671 A9 2.04895 -0.00030 -0.00124 -0.00028 -0.00146 2.04748 A10 2.11090 0.00024 0.00007 0.00014 0.00021 2.11111 A11 2.09091 -0.00010 0.00007 0.00001 0.00008 2.09098 A12 2.08112 -0.00014 -0.00019 -0.00018 -0.00038 2.08074 A13 2.14822 0.00002 0.00025 -0.00015 0.00014 2.14836 A14 2.06760 0.00000 -0.00010 0.00014 0.00002 2.06762 A15 2.06700 -0.00002 -0.00018 0.00000 -0.00020 2.06680 A16 2.07289 -0.00004 -0.00021 -0.00009 -0.00024 2.07265 A17 2.09029 -0.00002 -0.00029 -0.00011 -0.00042 2.08987 A18 2.11991 0.00006 0.00049 0.00020 0.00067 2.12058 A19 2.10287 0.00019 -0.00089 0.00014 -0.00070 2.10217 A20 2.12510 -0.00001 0.00137 -0.00010 0.00126 2.12636 A21 2.05383 -0.00018 -0.00058 -0.00009 -0.00069 2.05315 A22 2.06963 -0.00011 0.00100 0.00000 0.00125 2.07088 A23 1.81994 0.00108 -0.00453 -0.00116 -0.00568 1.81426 A24 1.97482 -0.00009 0.00237 0.00096 0.00353 1.97835 A25 1.81978 -0.00109 -0.00138 -0.00149 -0.00282 1.81696 A26 1.97280 0.00019 0.00167 0.00141 0.00321 1.97601 A27 1.76221 0.00004 -0.00162 -0.00046 -0.00219 1.76003 A28 2.01407 -0.00036 0.00160 0.00003 0.00163 2.01571 A29 1.98874 0.00099 -0.00201 -0.00054 -0.00254 1.98620 A30 2.28036 -0.00063 0.00038 0.00051 0.00091 2.28127 A31 1.94872 -0.00012 0.00010 -0.00069 -0.00059 1.94813 A32 1.88449 -0.00003 -0.00065 -0.00017 -0.00082 1.88367 A33 1.95542 -0.00001 -0.00079 0.00028 -0.00051 1.95491 A34 1.88334 -0.00005 -0.00034 0.00023 -0.00012 1.88322 A35 1.90009 0.00017 0.00147 0.00031 0.00177 1.90186 A36 1.88949 0.00003 0.00020 0.00006 0.00027 1.88975 A37 1.95343 0.00002 0.00081 -0.00005 0.00076 1.95419 A38 1.90191 0.00002 0.00009 -0.00001 0.00007 1.90198 A39 1.95573 -0.00001 -0.00082 0.00007 -0.00075 1.95499 A40 1.87501 0.00000 0.00044 0.00016 0.00059 1.87560 A41 1.90272 -0.00001 0.00035 -0.00015 0.00020 1.90292 A42 1.87151 -0.00003 -0.00089 -0.00001 -0.00090 1.87061 D1 1.48439 -0.00002 0.00765 -0.00448 0.00317 1.48755 D2 -1.60764 -0.00012 0.00708 -0.00304 0.00404 -1.60360 D3 -2.59385 -0.00001 0.00829 -0.00434 0.00395 -2.58991 D4 0.59731 -0.00011 0.00771 -0.00290 0.00482 0.60212 D5 -0.50562 -0.00002 0.00733 -0.00395 0.00339 -0.50223 D6 2.68554 -0.00012 0.00675 -0.00250 0.00426 2.68980 D7 1.22908 0.00014 0.00056 0.00203 0.00259 1.23167 D8 -2.98654 -0.00001 -0.00021 0.00180 0.00159 -2.98495 D9 -0.90747 0.00001 -0.00085 0.00193 0.00109 -0.90638 D10 -1.01088 0.00015 0.00087 0.00178 0.00264 -1.00824 D11 1.05669 0.00000 0.00010 0.00155 0.00164 1.05833 D12 3.13576 0.00001 -0.00054 0.00168 0.00114 3.13690 D13 -3.06929 0.00017 0.00152 0.00129 0.00281 -3.06648 D14 -1.00173 0.00002 0.00075 0.00106 0.00181 -0.99992 D15 1.07735 0.00003 0.00012 0.00119 0.00130 1.07865 D16 0.94293 -0.00028 -0.00504 -0.00149 -0.00653 0.93640 D17 3.01415 -0.00025 -0.00395 -0.00134 -0.00528 3.00886 D18 -1.20075 -0.00028 -0.00550 -0.00131 -0.00681 -1.20756 D19 3.14107 0.00026 -0.00278 -0.00163 -0.00441 3.13666 D20 -1.07090 0.00029 -0.00169 -0.00147 -0.00316 -1.07406 D21 0.99739 0.00026 -0.00324 -0.00145 -0.00469 0.99270 D22 -1.11340 -0.00004 -0.00403 -0.00144 -0.00547 -1.11888 D23 0.95781 0.00000 -0.00294 -0.00128 -0.00422 0.95359 D24 3.02610 -0.00004 -0.00449 -0.00126 -0.00575 3.02035 D25 3.12790 -0.00010 -0.00663 -0.00165 -0.00828 3.11962 D26 0.01104 -0.00012 -0.00387 -0.00041 -0.00427 0.00676 D27 -0.06142 0.00004 -0.00603 -0.00302 -0.00907 -0.07049 D28 3.10490 0.00002 -0.00327 -0.00178 -0.00506 3.09984 D29 -3.02651 0.00010 0.00629 0.00123 0.00753 -3.01898 D30 1.24342 0.00075 0.01050 0.00395 0.01451 1.25793 D31 -0.65551 0.00016 0.01404 0.00471 0.01866 -0.63685 D32 0.16279 0.00002 0.00568 0.00263 0.00830 0.17109 D33 -1.85046 0.00067 0.00988 0.00534 0.01528 -1.83518 D34 2.53379 0.00008 0.01343 0.00610 0.01943 2.55322 D35 -0.04932 -0.00003 0.00399 0.00203 0.00602 -0.04330 D36 3.12184 0.00002 0.00507 0.00227 0.00735 3.12919 D37 3.06768 -0.00001 0.00124 0.00080 0.00204 3.06972 D38 -0.04434 0.00004 0.00233 0.00104 0.00336 -0.04097 D39 0.05370 -0.00004 -0.00100 -0.00044 -0.00143 0.05227 D40 -3.07395 0.00005 -0.00115 -0.00051 -0.00164 -3.07559 D41 -3.11746 -0.00009 -0.00209 -0.00068 -0.00276 -3.12021 D42 0.03808 -0.00001 -0.00223 -0.00074 -0.00297 0.03511 D43 0.05519 0.00013 0.00049 0.00009 0.00060 0.05579 D44 3.13885 0.00013 -0.00110 -0.00092 -0.00202 3.13683 D45 -3.10059 0.00004 0.00063 0.00015 0.00080 -3.09979 D46 -0.01693 0.00004 -0.00095 -0.00086 -0.00182 -0.01875 D47 -0.16260 -0.00013 -0.00296 -0.00121 -0.00419 -0.16679 D48 1.85074 0.00039 -0.00896 -0.00375 -0.01271 1.83804 D49 -2.53443 -0.00007 -0.01097 -0.00449 -0.01544 -2.54987 D50 3.03461 -0.00013 -0.00147 -0.00024 -0.00174 3.03287 D51 -1.23523 0.00039 -0.00747 -0.00278 -0.01026 -1.24549 D52 0.66278 -0.00007 -0.00948 -0.00353 -0.01299 0.64979 D53 1.14513 -0.00017 0.00428 -0.00067 0.00362 1.14875 D54 -1.99192 -0.00026 0.00505 -0.00077 0.00429 -1.98763 D55 -1.03709 -0.00004 0.00564 0.00063 0.00631 -1.03078 D56 2.10904 -0.00012 0.00641 0.00053 0.00699 2.11602 D57 -3.08644 0.00012 0.00491 -0.00021 0.00464 -3.08180 D58 0.05969 0.00004 0.00568 -0.00031 0.00532 0.06500 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.054386 0.001800 NO RMS Displacement 0.011783 0.001200 NO Predicted change in Energy=-1.130313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005935 0.132234 -0.011637 2 6 0 0.008191 0.044318 1.488510 3 6 0 1.156098 -0.291916 2.189644 4 6 0 1.155642 -0.345967 3.588763 5 6 0 0.017109 -0.016475 4.379680 6 6 0 -1.143608 0.309656 3.751271 7 6 0 -1.238865 0.252875 2.277810 8 7 0 -2.148635 -1.138906 1.977353 9 8 0 -1.682906 -2.164928 2.403899 10 8 0 -3.163292 -0.932967 1.359754 11 1 0 -1.891017 1.017941 1.860122 12 1 0 -2.042985 0.564877 4.305030 13 1 0 0.094873 -0.017787 5.461640 14 1 0 2.075641 -0.625655 4.097064 15 1 0 2.078177 -0.491308 1.651765 16 6 0 -0.240152 -1.277429 -0.641489 17 1 0 -1.267934 -1.615401 -0.483503 18 1 0 -0.074382 -1.198023 -1.719504 19 1 0 0.446650 -2.029774 -0.243384 20 6 0 -0.966927 1.175004 -0.591476 21 1 0 -0.810461 2.168016 -0.156167 22 1 0 -0.798033 1.258559 -1.668656 23 1 0 -2.012815 0.883866 -0.449776 24 1 0 1.030718 0.411623 -0.290324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502722 0.000000 3 C 2.519607 1.386483 0.000000 4 C 3.809643 2.424877 1.400163 0.000000 5 C 4.393849 2.891824 2.483833 1.424911 0.000000 6 C 3.938579 2.552868 2.844155 2.396413 1.359604 7 C 2.608764 1.490516 2.457727 2.794794 2.463307 8 N 3.195943 2.508164 3.418146 3.760803 3.423664 9 O 3.736837 2.928911 3.407935 3.573496 3.377812 10 O 3.613774 3.321140 4.444862 4.895533 4.480498 11 H 2.808271 2.166340 3.333050 3.759066 3.325528 12 H 4.797798 3.522938 3.929769 3.402041 2.141851 13 H 5.476055 3.974561 3.450696 2.177291 1.084751 14 H 4.662564 3.395257 2.143640 1.087656 2.165301 15 H 2.729450 2.144386 1.085956 2.150386 3.451810 16 C 1.563465 2.519044 3.306972 4.550922 5.183467 17 H 2.213510 2.876108 3.843600 4.905969 5.278111 18 H 2.166298 3.441160 4.197207 5.515130 6.213250 19 H 2.218607 2.737437 3.072961 4.245377 5.060692 20 C 1.539494 2.560400 3.793906 4.928798 5.205799 21 H 2.198136 2.808068 3.927016 4.920383 5.102037 22 H 2.158862 3.477366 4.594462 5.833678 6.234785 23 H 2.198242 2.923398 4.288474 5.278390 5.315529 24 H 1.098136 2.084399 2.580877 3.954347 4.797876 6 7 8 9 10 6 C 0.000000 7 C 1.477629 0.000000 8 N 2.501039 1.689677 0.000000 9 O 2.868767 2.461471 1.204810 0.000000 10 O 3.367877 2.439768 1.205557 2.190778 0.000000 11 H 2.153308 1.088619 2.175338 3.235685 2.382245 12 H 1.086584 2.203083 2.886541 3.346011 3.489022 13 H 2.136917 3.462498 4.293075 4.137692 5.317769 14 H 3.370155 3.881682 4.754063 4.400323 5.918930 15 H 3.928024 3.456662 4.288512 4.184789 5.268143 16 C 4.757248 3.444062 3.243428 3.484764 3.559266 17 H 4.653452 3.334089 2.656783 2.968379 2.730512 18 H 5.774576 4.409041 4.239431 4.530420 4.369605 19 H 4.894805 3.795769 3.529989 3.400203 4.099355 20 C 4.431648 3.026066 3.653696 4.543132 3.615918 21 H 4.339650 3.126586 4.156724 5.107789 4.177311 22 H 5.513207 4.096379 4.567860 5.393419 4.423630 23 H 4.328283 2.904629 3.162437 4.188967 2.810494 24 H 4.590488 3.430964 4.201759 4.610987 4.703232 11 12 13 14 15 11 H 0.000000 12 H 2.491172 0.000000 13 H 4.241158 2.499536 0.000000 14 H 4.841456 4.292284 2.480930 0.000000 15 H 4.251559 5.013913 4.321211 2.448988 0.000000 16 C 3.775200 5.577844 6.240762 5.314282 3.354348 17 H 3.579846 5.318305 6.305104 5.756795 4.125459 18 H 4.585235 6.578619 7.279453 6.227573 4.061824 19 H 4.379268 5.798151 6.059631 4.844032 2.936043 20 C 2.624680 5.050340 6.260222 5.872138 4.132963 21 H 2.560409 4.898107 6.095664 5.850142 4.322598 22 H 3.701997 6.141337 7.298456 6.712063 4.728617 23 H 2.316989 4.765590 6.340360 6.298244 4.800395 24 H 3.678121 5.530679 5.843396 4.627849 2.384149 16 17 18 19 20 16 C 0.000000 17 H 1.093398 0.000000 18 H 1.093573 1.768182 0.000000 19 H 1.093713 1.780213 1.772629 0.000000 20 C 2.558345 2.808669 2.774949 3.519939 0.000000 21 H 3.525888 3.825007 3.783657 4.382851 1.095468 22 H 2.792408 3.144048 2.561455 3.793913 1.093537 23 H 2.801836 2.608126 3.115124 3.818490 1.094862 24 H 2.142738 3.070821 2.419662 2.510729 2.159636 21 22 23 24 21 H 0.000000 22 H 1.764905 0.000000 23 H 1.783509 1.761181 0.000000 24 H 2.548108 2.441604 3.084077 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594048 -1.140687 0.093407 2 6 0 0.119124 -0.856817 0.140254 3 6 0 -0.797239 -1.698621 -0.471285 4 6 0 -2.171556 -1.440408 -0.400334 5 6 0 -2.721239 -0.348686 0.332035 6 6 0 -1.874080 0.520784 0.944297 7 6 0 -0.411691 0.374385 0.791417 8 7 0 0.017337 1.615080 -0.272359 9 8 0 -0.518970 1.582109 -1.350716 10 8 0 0.822646 2.388686 0.181932 11 1 0 0.144109 0.665956 1.680892 12 1 0 -2.238752 1.372589 1.511842 13 1 0 -3.797773 -0.234735 0.401146 14 1 0 -2.853648 -2.121037 -0.904804 15 1 0 -0.450902 -2.586684 -0.991569 16 6 0 2.219233 -0.569390 -1.220817 17 1 0 2.250658 0.523503 -1.210036 18 1 0 3.247661 -0.934556 -1.290759 19 1 0 1.676400 -0.900680 -2.110641 20 6 0 2.377949 -0.666823 1.330741 21 1 0 1.948989 -1.054967 2.261003 22 1 0 3.405079 -1.036081 1.263838 23 1 0 2.430127 0.425186 1.390050 24 1 0 1.679979 -2.232824 0.017536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399799 0.9049865 0.6914360 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.6267716698 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003975 -0.000492 -0.003505 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977363073 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203941 -0.000276993 -0.000077104 2 6 -0.000161023 0.000423560 0.000302181 3 6 0.000036996 -0.000083155 -0.000142401 4 6 -0.000047959 0.000000658 0.000033354 5 6 -0.000014987 -0.000084253 -0.000020026 6 6 0.000084983 -0.000203268 -0.000113579 7 6 0.000416808 0.000198474 -0.000177495 8 7 -0.000629976 0.000305623 0.000431833 9 8 -0.000099067 0.000246820 -0.000146499 10 8 -0.000143749 -0.000613937 0.000260011 11 1 -0.000013411 -0.000172666 -0.000018188 12 1 0.000016466 0.000046087 0.000069923 13 1 -0.000020238 0.000001188 -0.000002649 14 1 -0.000008579 -0.000035847 -0.000009009 15 1 0.000027343 0.000018721 -0.000008772 16 6 0.000470002 0.000259377 -0.000095774 17 1 -0.000113126 0.000110293 -0.000180090 18 1 -0.000019045 -0.000047321 -0.000035445 19 1 -0.000039691 -0.000013166 -0.000013267 20 6 0.000037425 -0.000163864 -0.000068542 21 1 0.000001786 0.000011980 0.000005606 22 1 0.000001564 0.000025140 0.000024746 23 1 -0.000033681 0.000014742 0.000025513 24 1 0.000047218 0.000031808 -0.000044325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629976 RMS 0.000184224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001215643 RMS 0.000282495 Search for a local minimum. Step number 23 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -1.43D-05 DEPred=-1.13D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 1.9657D+00 1.6561D-01 Trust test= 1.26D+00 RLast= 5.52D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 -1 ITU= 1 0 0 Eigenvalues --- 0.00113 0.00255 0.00269 0.00461 0.00776 Eigenvalues --- 0.01373 0.01952 0.02075 0.02118 0.02150 Eigenvalues --- 0.02152 0.02216 0.03842 0.04559 0.04777 Eigenvalues --- 0.05171 0.05387 0.05633 0.05755 0.05819 Eigenvalues --- 0.06750 0.07726 0.07856 0.14679 0.15754 Eigenvalues --- 0.15895 0.15963 0.15993 0.15999 0.16014 Eigenvalues --- 0.16054 0.16145 0.16165 0.16912 0.18740 Eigenvalues --- 0.19081 0.19666 0.21899 0.22078 0.22909 Eigenvalues --- 0.24930 0.27035 0.28576 0.29069 0.30331 Eigenvalues --- 0.33876 0.34058 0.34071 0.34174 0.34211 Eigenvalues --- 0.34283 0.34351 0.35015 0.35126 0.35147 Eigenvalues --- 0.35186 0.35257 0.38922 0.42015 0.44476 Eigenvalues --- 0.45905 0.46112 0.50091 0.76062 1.02750 Eigenvalues --- 1.40433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.05497915D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50152 -0.56731 0.01459 0.07893 -0.02773 Iteration 1 RMS(Cart)= 0.00603850 RMS(Int)= 0.00001426 Iteration 2 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83973 0.00045 -0.00033 0.00020 -0.00014 2.83960 R2 2.95452 -0.00019 0.00003 0.00000 0.00003 2.95455 R3 2.90922 -0.00008 0.00021 -0.00012 0.00009 2.90931 R4 2.07518 0.00006 -0.00016 0.00008 -0.00007 2.07510 R5 2.62007 0.00005 0.00013 0.00005 0.00018 2.62026 R6 2.81667 0.00062 -0.00024 -0.00045 -0.00069 2.81598 R7 2.64592 -0.00005 -0.00013 0.00002 -0.00011 2.64581 R8 2.05216 0.00002 0.00001 0.00003 0.00004 2.05220 R9 2.69269 -0.00017 -0.00004 0.00001 -0.00003 2.69266 R10 2.05537 0.00000 -0.00001 -0.00001 -0.00001 2.05536 R11 2.56928 -0.00012 0.00013 -0.00007 0.00005 2.56933 R12 2.04988 0.00000 0.00001 -0.00002 -0.00001 2.04988 R13 2.79231 0.00001 -0.00049 -0.00041 -0.00090 2.79142 R14 2.05335 0.00003 -0.00006 0.00003 -0.00003 2.05332 R15 3.19303 0.00042 0.00280 0.00340 0.00620 3.19923 R16 2.05719 -0.00010 -0.00029 -0.00034 -0.00063 2.05657 R17 2.27676 -0.00030 -0.00006 -0.00041 -0.00047 2.27629 R18 2.27817 -0.00012 0.00008 -0.00028 -0.00020 2.27797 R19 2.06622 0.00005 0.00000 0.00004 0.00004 2.06627 R20 2.06655 0.00003 -0.00001 0.00001 0.00001 2.06656 R21 2.06682 -0.00002 -0.00001 -0.00002 -0.00003 2.06679 R22 2.07013 0.00001 -0.00008 -0.00001 -0.00009 2.07004 R23 2.06648 -0.00002 0.00006 0.00000 0.00006 2.06654 R24 2.06899 0.00003 0.00009 0.00006 0.00015 2.06913 A1 1.92800 0.00053 0.00093 -0.00012 0.00080 1.92880 A2 2.00047 -0.00012 -0.00057 0.00036 -0.00022 2.00025 A3 1.84090 -0.00016 -0.00015 0.00023 0.00008 1.84098 A4 1.93854 -0.00026 -0.00008 -0.00016 -0.00023 1.93831 A5 1.84839 -0.00013 -0.00037 -0.00014 -0.00050 1.84789 A6 1.89843 0.00014 0.00022 -0.00019 0.00003 1.89847 A7 2.11795 -0.00104 0.00030 -0.00002 0.00028 2.11823 A8 2.11671 0.00122 0.00021 0.00009 0.00029 2.11700 A9 2.04748 -0.00017 -0.00052 -0.00009 -0.00061 2.04687 A10 2.11111 0.00017 0.00011 -0.00017 -0.00007 2.11104 A11 2.09098 -0.00008 0.00003 0.00011 0.00014 2.09112 A12 2.08074 -0.00009 -0.00017 0.00005 -0.00012 2.08062 A13 2.14836 -0.00001 0.00005 -0.00004 0.00000 2.14836 A14 2.06762 0.00000 0.00002 0.00001 0.00003 2.06765 A15 2.06680 0.00001 -0.00008 0.00002 -0.00006 2.06675 A16 2.07265 0.00000 -0.00011 -0.00001 -0.00012 2.07254 A17 2.08987 0.00003 -0.00017 0.00011 -0.00005 2.08981 A18 2.12058 -0.00002 0.00027 -0.00011 0.00016 2.12074 A19 2.10217 0.00021 -0.00016 -0.00022 -0.00039 2.10178 A20 2.12636 -0.00016 0.00045 -0.00012 0.00033 2.12669 A21 2.05315 -0.00005 -0.00034 0.00028 -0.00006 2.05308 A22 2.07088 -0.00022 0.00037 0.00009 0.00045 2.07132 A23 1.81426 0.00117 -0.00182 -0.00081 -0.00264 1.81162 A24 1.97835 -0.00006 0.00119 0.00138 0.00256 1.98092 A25 1.81696 -0.00101 -0.00117 -0.00161 -0.00278 1.81418 A26 1.97601 0.00019 0.00114 0.00108 0.00222 1.97823 A27 1.76003 -0.00003 -0.00065 -0.00102 -0.00166 1.75836 A28 2.01571 -0.00048 0.00051 0.00021 0.00072 2.01643 A29 1.98620 0.00097 -0.00074 -0.00082 -0.00155 1.98464 A30 2.28127 -0.00049 0.00022 0.00061 0.00083 2.28210 A31 1.94813 -0.00006 -0.00029 -0.00022 -0.00051 1.94762 A32 1.88367 0.00006 -0.00036 0.00026 -0.00011 1.88357 A33 1.95491 0.00007 -0.00017 0.00005 -0.00011 1.95480 A34 1.88322 -0.00008 -0.00003 0.00008 0.00005 1.88328 A35 1.90186 0.00005 0.00071 -0.00015 0.00056 1.90243 A36 1.88975 -0.00004 0.00013 -0.00001 0.00012 1.88987 A37 1.95419 -0.00001 0.00028 0.00010 0.00038 1.95457 A38 1.90198 0.00002 0.00003 0.00024 0.00026 1.90224 A39 1.95499 0.00001 -0.00028 -0.00010 -0.00038 1.95461 A40 1.87560 -0.00001 0.00025 -0.00009 0.00016 1.87576 A41 1.90292 -0.00001 0.00006 -0.00008 -0.00002 1.90290 A42 1.87061 0.00000 -0.00034 -0.00008 -0.00042 1.87020 D1 1.48755 -0.00005 0.00127 -0.00329 -0.00203 1.48553 D2 -1.60360 -0.00014 0.00165 -0.00269 -0.00104 -1.60464 D3 -2.58991 -0.00006 0.00149 -0.00333 -0.00184 -2.59175 D4 0.60212 -0.00015 0.00187 -0.00272 -0.00085 0.60128 D5 -0.50223 -0.00005 0.00134 -0.00320 -0.00186 -0.50410 D6 2.68980 -0.00014 0.00172 -0.00259 -0.00088 2.68892 D7 1.23167 0.00013 0.00151 -0.00195 -0.00044 1.23123 D8 -2.98495 0.00003 0.00109 -0.00182 -0.00073 -2.98568 D9 -0.90638 0.00006 0.00092 -0.00164 -0.00072 -0.90710 D10 -1.00824 0.00008 0.00160 -0.00220 -0.00060 -1.00884 D11 1.05833 -0.00003 0.00117 -0.00207 -0.00090 1.05743 D12 3.13690 0.00000 0.00100 -0.00189 -0.00088 3.13602 D13 -3.06648 0.00013 0.00159 -0.00181 -0.00023 -3.06671 D14 -0.99992 0.00002 0.00116 -0.00168 -0.00052 -1.00044 D15 1.07865 0.00005 0.00099 -0.00150 -0.00051 1.07814 D16 0.93640 -0.00019 -0.00265 -0.00014 -0.00279 0.93361 D17 3.00886 -0.00020 -0.00215 -0.00004 -0.00219 3.00668 D18 -1.20756 -0.00018 -0.00272 -0.00004 -0.00276 -1.21032 D19 3.13666 0.00021 -0.00191 -0.00016 -0.00206 3.13460 D20 -1.07406 0.00020 -0.00141 -0.00005 -0.00146 -1.07552 D21 0.99270 0.00022 -0.00198 -0.00005 -0.00204 0.99067 D22 -1.11888 -0.00002 -0.00226 -0.00052 -0.00278 -1.12166 D23 0.95359 -0.00003 -0.00176 -0.00041 -0.00218 0.95141 D24 3.02035 -0.00001 -0.00234 -0.00042 -0.00275 3.01760 D25 3.11962 -0.00003 -0.00324 -0.00044 -0.00368 3.11594 D26 0.00676 -0.00008 -0.00165 -0.00003 -0.00167 0.00509 D27 -0.07049 0.00009 -0.00359 -0.00102 -0.00461 -0.07510 D28 3.09984 0.00004 -0.00200 -0.00060 -0.00260 3.09724 D29 -3.01898 0.00010 0.00261 0.00217 0.00479 -3.01419 D30 1.25793 0.00064 0.00520 0.00473 0.00993 1.26786 D31 -0.63685 0.00007 0.00645 0.00580 0.01225 -0.62460 D32 0.17109 0.00004 0.00296 0.00275 0.00571 0.17680 D33 -1.83518 0.00058 0.00554 0.00531 0.01085 -1.82433 D34 2.55322 0.00001 0.00679 0.00638 0.01317 2.56639 D35 -0.04330 -0.00013 0.00261 -0.00030 0.00231 -0.04099 D36 3.12919 -0.00006 0.00307 0.00021 0.00327 3.13247 D37 3.06972 -0.00008 0.00103 -0.00071 0.00032 3.07004 D38 -0.04097 -0.00001 0.00149 -0.00021 0.00128 -0.03969 D39 0.05227 0.00000 -0.00068 -0.00016 -0.00085 0.05142 D40 -3.07559 0.00011 -0.00086 0.00052 -0.00034 -3.07594 D41 -3.12021 -0.00006 -0.00114 -0.00067 -0.00181 -3.12202 D42 0.03511 0.00005 -0.00132 0.00001 -0.00130 0.03381 D43 0.05579 0.00019 0.00003 0.00195 0.00198 0.05777 D44 3.13683 0.00018 -0.00098 0.00066 -0.00032 3.13650 D45 -3.09979 0.00007 0.00021 0.00126 0.00146 -3.09833 D46 -0.01875 0.00007 -0.00080 -0.00004 -0.00084 -0.01959 D47 -0.16679 -0.00020 -0.00123 -0.00328 -0.00451 -0.17129 D48 1.83804 0.00043 -0.00416 -0.00541 -0.00958 1.82846 D49 -2.54987 -0.00007 -0.00507 -0.00702 -0.01210 -2.56197 D50 3.03287 -0.00019 -0.00029 -0.00203 -0.00231 3.03056 D51 -1.24549 0.00043 -0.00323 -0.00416 -0.00739 -1.25287 D52 0.64979 -0.00006 -0.00413 -0.00577 -0.00991 0.63988 D53 1.14875 -0.00019 0.00102 -0.00379 -0.00277 1.14598 D54 -1.98763 -0.00031 0.00124 -0.00387 -0.00262 -1.99025 D55 -1.03078 -0.00002 0.00203 -0.00273 -0.00070 -1.03149 D56 2.11602 -0.00014 0.00225 -0.00281 -0.00056 2.11547 D57 -3.08180 0.00013 0.00144 -0.00296 -0.00153 -3.08333 D58 0.06500 0.00001 0.00166 -0.00304 -0.00138 0.06362 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.026317 0.001800 NO RMS Displacement 0.006041 0.001200 NO Predicted change in Energy=-5.671846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006157 0.133101 -0.012175 2 6 0 0.007339 0.043719 1.487815 3 6 0 1.153604 -0.297158 2.189586 4 6 0 1.152939 -0.348185 3.588760 5 6 0 0.015399 -0.013546 4.378913 6 6 0 -1.143980 0.315695 3.749599 7 6 0 -1.239120 0.254463 2.276785 8 7 0 -2.143808 -1.146285 1.984284 9 8 0 -1.672396 -2.168024 2.414153 10 8 0 -3.160357 -0.946893 1.367855 11 1 0 -1.896564 1.012374 1.855230 12 1 0 -2.042892 0.574656 4.302344 13 1 0 0.093096 -0.013086 5.460875 14 1 0 2.072304 -0.628670 4.097756 15 1 0 2.075101 -0.500819 1.652263 16 6 0 -0.241479 -1.275101 -0.644718 17 1 0 -1.269880 -1.611602 -0.487463 18 1 0 -0.075475 -1.193736 -1.722555 19 1 0 0.444453 -2.028890 -0.247884 20 6 0 -0.964778 1.178127 -0.591307 21 1 0 -0.809104 2.169899 -0.153013 22 1 0 -0.793918 1.264458 -1.667988 23 1 0 -2.011113 0.886817 -0.452697 24 1 0 1.031497 0.411117 -0.290028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502651 0.000000 3 C 2.519823 1.386580 0.000000 4 C 3.809656 2.424863 1.400104 0.000000 5 C 4.393546 2.891677 2.483767 1.424893 0.000000 6 C 3.937906 2.552484 2.843963 2.396340 1.359631 7 C 2.608598 1.490150 2.457034 2.793995 2.462639 8 N 3.200785 2.507992 3.411171 3.752313 3.417532 9 O 3.741628 2.927698 3.396593 3.560061 3.369081 10 O 3.619072 3.321144 4.439331 4.888292 4.474711 11 H 2.807253 2.167517 3.336194 3.762408 3.328226 12 H 4.796733 3.522345 3.929553 3.402083 2.142057 13 H 5.475692 3.974391 3.450609 2.177239 1.084748 14 H 4.662702 3.395288 2.143600 1.087648 2.165244 15 H 2.729970 2.144576 1.085979 2.150279 3.451728 16 C 1.563480 2.519701 3.306949 4.552572 5.185979 17 H 2.213178 2.876299 3.842867 4.907328 5.280846 18 H 2.166232 3.441603 4.197539 5.516705 6.215225 19 H 2.218528 2.738508 3.072955 4.248124 5.064874 20 C 1.539542 2.560203 3.794387 4.928216 5.204221 21 H 2.198415 2.807051 3.927641 4.918458 5.097606 22 H 2.159121 3.477256 4.594819 5.833033 6.233242 23 H 2.198074 2.924132 4.289393 5.279189 5.316189 24 H 1.098097 2.084372 2.581676 3.954274 4.797062 6 7 8 9 10 6 C 0.000000 7 C 1.477153 0.000000 8 N 2.500676 1.692959 0.000000 9 O 2.869059 2.464759 1.204561 0.000000 10 O 3.366394 2.441426 1.205452 2.190874 0.000000 11 H 2.154153 1.088287 2.176601 3.236908 2.381897 12 H 1.086568 2.202603 2.888811 3.350347 3.489279 13 H 2.137035 3.461908 4.286556 4.128345 5.311287 14 H 3.370092 3.880900 4.744501 4.384849 5.910530 15 H 3.927849 3.456087 4.280894 4.171783 5.262118 16 C 4.759744 3.445292 3.247630 3.493068 3.560621 17 H 4.656503 3.335297 2.662668 2.981777 2.730924 18 H 5.776206 4.409770 4.245104 4.540016 4.373564 19 H 4.898987 3.797640 3.529966 3.403945 4.095849 20 C 4.429375 3.025619 3.664242 4.553047 3.629682 21 H 4.333658 3.123736 4.164918 5.114018 4.189967 22 H 5.511166 4.096283 4.579626 5.405324 4.439195 23 H 4.328671 2.906186 3.176474 4.203047 2.828014 24 H 4.589161 3.430565 4.204825 4.612547 4.707909 11 12 13 14 15 11 H 0.000000 12 H 2.490256 0.000000 13 H 4.243935 2.500016 0.000000 14 H 4.844982 4.292398 2.480786 0.000000 15 H 4.255005 5.013725 4.321082 2.448834 0.000000 16 C 3.771152 5.580333 6.243628 5.316251 3.352936 17 H 3.572980 5.321608 6.308381 5.758522 4.123246 18 H 4.580811 6.580072 7.281759 6.229629 4.061343 19 H 4.376383 5.802578 6.064391 4.847174 2.933355 20 C 2.623212 5.047209 6.258354 5.871600 4.134408 21 H 2.560366 4.890525 6.090576 5.848378 4.325551 22 H 3.700330 6.138455 7.296547 6.711405 4.729856 23 H 2.314176 4.765382 6.340966 6.299017 4.801409 24 H 3.679291 5.528878 5.842382 4.627859 2.386049 16 17 18 19 20 16 C 0.000000 17 H 1.093421 0.000000 18 H 1.093577 1.768239 0.000000 19 H 1.093699 1.780580 1.772699 0.000000 20 C 2.558192 2.808284 2.774224 3.519777 0.000000 21 H 3.525904 3.824123 3.783611 4.382948 1.095420 22 H 2.793140 3.145139 2.561611 3.794258 1.093567 23 H 2.800423 2.606287 3.112545 3.817473 1.094939 24 H 2.142336 3.070294 2.419313 2.509986 2.159674 21 22 23 24 21 H 0.000000 22 H 1.764994 0.000000 23 H 1.783517 1.760997 0.000000 24 H 2.549490 2.441128 3.083866 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602059 -1.133227 0.090780 2 6 0 0.126027 -0.855632 0.138010 3 6 0 -0.786644 -1.696617 -0.480359 4 6 0 -2.162168 -1.446478 -0.405153 5 6 0 -2.716509 -0.363117 0.336032 6 6 0 -1.872909 0.505912 0.953871 7 6 0 -0.410623 0.369013 0.795884 8 7 0 0.002753 1.615448 -0.272588 9 8 0 -0.537854 1.577756 -1.348362 10 8 0 0.803224 2.395479 0.178977 11 1 0 0.148481 0.666596 1.680880 12 1 0 -2.240757 1.351845 1.528078 13 1 0 -3.793528 -0.255444 0.407541 14 1 0 -2.841494 -2.127676 -0.912563 15 1 0 -0.436477 -2.578880 -1.007945 16 6 0 2.226947 -0.553174 -1.219763 17 1 0 2.253666 0.539796 -1.203268 18 1 0 3.257050 -0.913628 -1.289562 19 1 0 1.686947 -0.882747 -2.111928 20 6 0 2.382869 -0.662526 1.331330 21 1 0 1.953322 -1.054793 2.259533 22 1 0 3.411083 -1.028915 1.264814 23 1 0 2.432595 0.429456 1.394528 24 1 0 1.692586 -2.224547 0.009291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2396059 0.9044992 0.6918649 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.5888400877 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.58D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001158 -0.000394 -0.002969 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977374191 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177287 -0.000272649 -0.000221102 2 6 -0.000172592 0.000375669 0.000388034 3 6 0.000051689 -0.000008997 -0.000218583 4 6 -0.000040115 -0.000020163 0.000087748 5 6 0.000036143 -0.000056169 -0.000009142 6 6 0.000003171 -0.000187144 -0.000076271 7 6 0.000497457 0.000125815 -0.000185833 8 7 -0.000766157 0.000064282 0.000244357 9 8 -0.000129431 0.000364397 -0.000156118 10 8 0.000000724 -0.000569057 0.000350139 11 1 -0.000011912 -0.000094920 -0.000040589 12 1 0.000037674 0.000065375 0.000103779 13 1 -0.000025708 0.000019707 -0.000001644 14 1 -0.000021320 -0.000092797 -0.000014756 15 1 0.000022767 0.000066305 -0.000007170 16 6 0.000445911 0.000362336 -0.000034463 17 1 -0.000108128 0.000059674 -0.000172693 18 1 -0.000023694 -0.000073560 -0.000031502 19 1 -0.000061696 -0.000042021 -0.000010251 20 6 -0.000005514 -0.000249378 -0.000081299 21 1 0.000014715 0.000027052 0.000008567 22 1 0.000023808 0.000021593 0.000049089 23 1 -0.000029435 0.000035959 0.000043847 24 1 0.000084356 0.000078692 -0.000014144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766157 RMS 0.000192688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115093 RMS 0.000264518 Search for a local minimum. Step number 24 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -1.11D-05 DEPred=-5.67D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.9657D+00 1.0610D-01 Trust test= 1.96D+00 RLast= 3.54D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 ITU= -1 1 0 0 Eigenvalues --- 0.00093 0.00253 0.00269 0.00339 0.00814 Eigenvalues --- 0.01486 0.01963 0.02111 0.02131 0.02150 Eigenvalues --- 0.02177 0.02272 0.03959 0.04546 0.04812 Eigenvalues --- 0.05169 0.05394 0.05645 0.05751 0.05832 Eigenvalues --- 0.06804 0.07740 0.07853 0.15063 0.15730 Eigenvalues --- 0.15886 0.15909 0.15993 0.16002 0.16019 Eigenvalues --- 0.16056 0.16143 0.16197 0.16951 0.18737 Eigenvalues --- 0.18815 0.19111 0.21892 0.22183 0.22648 Eigenvalues --- 0.25164 0.27042 0.28535 0.29120 0.30206 Eigenvalues --- 0.33717 0.34050 0.34067 0.34178 0.34204 Eigenvalues --- 0.34337 0.34378 0.35015 0.35140 0.35158 Eigenvalues --- 0.35185 0.35246 0.38279 0.42107 0.43740 Eigenvalues --- 0.45903 0.46132 0.48058 0.54691 0.82116 Eigenvalues --- 1.16153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.36894117D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.16562 -4.62886 0.28963 0.05544 0.11817 Iteration 1 RMS(Cart)= 0.02112192 RMS(Int)= 0.00018225 Iteration 2 RMS(Cart)= 0.00027078 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83960 0.00046 -0.00030 0.00033 0.00003 2.83963 R2 2.95455 -0.00021 0.00004 -0.00061 -0.00058 2.95397 R3 2.90931 -0.00013 0.00007 -0.00041 -0.00034 2.90897 R4 2.07510 0.00010 -0.00013 0.00025 0.00012 2.07522 R5 2.62026 0.00001 0.00051 -0.00014 0.00037 2.62062 R6 2.81598 0.00054 -0.00187 -0.00131 -0.00318 2.81280 R7 2.64581 0.00000 -0.00027 0.00024 -0.00003 2.64579 R8 2.05220 0.00001 0.00016 -0.00009 0.00007 2.05228 R9 2.69266 -0.00015 -0.00021 -0.00002 -0.00023 2.69243 R10 2.05536 0.00000 -0.00004 0.00000 -0.00004 2.05532 R11 2.56933 -0.00007 0.00001 0.00065 0.00066 2.56999 R12 2.04988 0.00000 -0.00004 0.00003 -0.00001 2.04986 R13 2.79142 0.00009 -0.00239 -0.00054 -0.00293 2.78849 R14 2.05332 0.00004 -0.00006 0.00003 -0.00004 2.05328 R15 3.19923 0.00052 0.01663 0.00783 0.02446 3.22369 R16 2.05657 -0.00004 -0.00188 -0.00004 -0.00192 2.05465 R17 2.27629 -0.00042 -0.00139 -0.00064 -0.00203 2.27426 R18 2.27797 -0.00027 -0.00079 -0.00060 -0.00139 2.27659 R19 2.06627 0.00006 0.00024 0.00025 0.00049 2.06676 R20 2.06656 0.00002 0.00002 -0.00003 -0.00001 2.06655 R21 2.06679 -0.00001 -0.00008 0.00004 -0.00004 2.06675 R22 2.07004 0.00003 -0.00022 0.00006 -0.00016 2.06989 R23 2.06654 -0.00004 0.00012 -0.00009 0.00003 2.06657 R24 2.06913 0.00002 0.00045 0.00008 0.00053 2.06967 A1 1.92880 0.00044 0.00158 0.00028 0.00186 1.93066 A2 2.00025 -0.00008 0.00001 -0.00070 -0.00068 1.99957 A3 1.84098 -0.00015 0.00064 -0.00075 -0.00011 1.84087 A4 1.93831 -0.00024 -0.00100 -0.00029 -0.00129 1.93702 A5 1.84789 -0.00009 -0.00126 0.00096 -0.00030 1.84758 A6 1.89847 0.00012 -0.00003 0.00063 0.00061 1.89907 A7 2.11823 -0.00100 0.00029 0.00008 0.00038 2.11860 A8 2.11700 0.00112 0.00088 0.00038 0.00127 2.11827 A9 2.04687 -0.00011 -0.00131 -0.00051 -0.00182 2.04505 A10 2.11104 0.00015 -0.00035 0.00001 -0.00035 2.11070 A11 2.09112 -0.00008 0.00049 -0.00004 0.00044 2.09157 A12 2.08062 -0.00007 -0.00029 0.00003 -0.00026 2.08036 A13 2.14836 -0.00002 -0.00008 -0.00027 -0.00035 2.14801 A14 2.06765 0.00000 0.00011 0.00004 0.00016 2.06781 A15 2.06675 0.00002 -0.00011 0.00020 0.00009 2.06683 A16 2.07254 0.00001 -0.00034 0.00006 -0.00029 2.07225 A17 2.08981 0.00003 0.00009 -0.00007 0.00002 2.08983 A18 2.12074 -0.00004 0.00023 0.00001 0.00024 2.12099 A19 2.10178 0.00017 -0.00074 -0.00103 -0.00178 2.09999 A20 2.12669 -0.00018 0.00040 0.00021 0.00060 2.12729 A21 2.05308 0.00001 -0.00004 0.00080 0.00076 2.05384 A22 2.07132 -0.00022 0.00057 0.00084 0.00137 2.07270 A23 1.81162 0.00110 -0.00507 -0.00149 -0.00658 1.80504 A24 1.98092 -0.00007 0.00702 0.00111 0.00814 1.98905 A25 1.81418 -0.00090 -0.00948 -0.00231 -0.01178 1.80239 A26 1.97823 0.00018 0.00611 0.00215 0.00821 1.98644 A27 1.75836 -0.00004 -0.00435 -0.00185 -0.00619 1.75218 A28 2.01643 -0.00048 0.00144 0.00076 0.00220 2.01863 A29 1.98464 0.00089 -0.00360 -0.00166 -0.00525 1.97939 A30 2.28210 -0.00041 0.00216 0.00090 0.00306 2.28516 A31 1.94762 -0.00002 -0.00180 0.00022 -0.00158 1.94604 A32 1.88357 0.00009 -0.00004 0.00058 0.00054 1.88411 A33 1.95480 0.00009 0.00000 0.00009 0.00009 1.95488 A34 1.88328 -0.00011 0.00039 -0.00063 -0.00025 1.88303 A35 1.90243 0.00000 0.00111 -0.00027 0.00083 1.90326 A36 1.88987 -0.00006 0.00041 -0.00002 0.00040 1.89027 A37 1.95457 -0.00002 0.00102 0.00002 0.00104 1.95561 A38 1.90224 -0.00001 0.00104 -0.00033 0.00071 1.90295 A39 1.95461 0.00004 -0.00106 0.00035 -0.00071 1.95389 A40 1.87576 -0.00001 0.00027 -0.00002 0.00025 1.87601 A41 1.90290 -0.00002 -0.00028 -0.00013 -0.00041 1.90249 A42 1.87020 0.00002 -0.00101 0.00010 -0.00091 1.86929 D1 1.48553 -0.00004 -0.00943 -0.00094 -0.01038 1.47515 D2 -1.60464 -0.00012 -0.00647 0.00005 -0.00642 -1.61106 D3 -2.59175 -0.00007 -0.00945 -0.00166 -0.01111 -2.60286 D4 0.60128 -0.00014 -0.00649 -0.00067 -0.00716 0.59412 D5 -0.50410 -0.00006 -0.00904 -0.00179 -0.01084 -0.51493 D6 2.68892 -0.00014 -0.00608 -0.00080 -0.00688 2.68204 D7 1.23123 0.00012 -0.00209 0.00551 0.00342 1.23466 D8 -2.98568 0.00003 -0.00269 0.00523 0.00254 -2.98314 D9 -0.90710 0.00007 -0.00221 0.00564 0.00343 -0.90367 D10 -1.00884 0.00007 -0.00257 0.00644 0.00388 -1.00496 D11 1.05743 -0.00002 -0.00317 0.00616 0.00300 1.06043 D12 3.13602 0.00002 -0.00269 0.00657 0.00389 3.13990 D13 -3.06671 0.00010 -0.00126 0.00528 0.00401 -3.06270 D14 -1.00044 0.00001 -0.00186 0.00500 0.00313 -0.99731 D15 1.07814 0.00005 -0.00138 0.00540 0.00402 1.08216 D16 0.93361 -0.00015 -0.00683 0.00210 -0.00472 0.92888 D17 3.00668 -0.00018 -0.00520 0.00188 -0.00332 3.00336 D18 -1.21032 -0.00014 -0.00643 0.00201 -0.00442 -1.21474 D19 3.13460 0.00018 -0.00551 0.00168 -0.00383 3.13077 D20 -1.07552 0.00015 -0.00388 0.00145 -0.00243 -1.07794 D21 0.99067 0.00019 -0.00511 0.00158 -0.00353 0.98714 D22 -1.12166 0.00000 -0.00762 0.00305 -0.00457 -1.12623 D23 0.95141 -0.00002 -0.00599 0.00283 -0.00317 0.94824 D24 3.01760 0.00002 -0.00723 0.00295 -0.00427 3.01333 D25 3.11594 0.00000 -0.00940 0.00046 -0.00894 3.10700 D26 0.00509 -0.00006 -0.00400 0.00054 -0.00346 0.00163 D27 -0.07510 0.00011 -0.01219 -0.00046 -0.01265 -0.08775 D28 3.09724 0.00005 -0.00679 -0.00038 -0.00717 3.09007 D29 -3.01419 0.00009 0.01303 0.00389 0.01692 -2.99727 D30 1.26786 0.00055 0.02817 0.00741 0.03560 1.30346 D31 -0.62460 0.00003 0.03320 0.00991 0.04311 -0.58150 D32 0.17680 0.00004 0.01583 0.00483 0.02066 0.19746 D33 -1.82433 0.00050 0.03098 0.00834 0.03934 -1.78499 D34 2.56639 -0.00002 0.03601 0.01085 0.04685 2.61324 D35 -0.04099 -0.00016 0.00609 -0.00347 0.00262 -0.03837 D36 3.13247 -0.00010 0.00882 -0.00242 0.00640 3.13887 D37 3.07004 -0.00010 0.00073 -0.00355 -0.00282 3.06722 D38 -0.03969 -0.00004 0.00347 -0.00250 0.00097 -0.03872 D39 0.05142 0.00002 -0.00299 0.00288 -0.00011 0.05131 D40 -3.07594 0.00013 -0.00117 0.00297 0.00179 -3.07414 D41 -3.12202 -0.00004 -0.00572 0.00183 -0.00390 -3.12592 D42 0.03381 0.00007 -0.00390 0.00191 -0.00199 0.03182 D43 0.05777 0.00018 0.00675 0.00156 0.00831 0.06607 D44 3.13650 0.00019 -0.00055 0.00115 0.00061 3.13711 D45 -3.09833 0.00007 0.00489 0.00147 0.00636 -3.09196 D46 -0.01959 0.00008 -0.00240 0.00107 -0.00133 -0.02092 D47 -0.17129 -0.00021 -0.01344 -0.00544 -0.01887 -0.19017 D48 1.82846 0.00041 -0.02624 -0.00852 -0.03474 1.79372 D49 -2.56197 -0.00005 -0.03395 -0.01103 -0.04500 -2.60697 D50 3.03056 -0.00021 -0.00646 -0.00503 -0.01149 3.01907 D51 -1.25287 0.00041 -0.01927 -0.00811 -0.02736 -1.28023 D52 0.63988 -0.00005 -0.02697 -0.01063 -0.03762 0.60226 D53 1.14598 -0.00016 -0.01650 -0.00244 -0.01891 1.12707 D54 -1.99025 -0.00030 -0.01666 -0.00322 -0.01985 -2.01011 D55 -1.03149 0.00000 -0.01042 -0.00160 -0.01201 -1.04349 D56 2.11547 -0.00015 -0.01058 -0.00238 -0.01295 2.10252 D57 -3.08333 0.00013 -0.01215 -0.00244 -0.01463 -3.09796 D58 0.06362 -0.00001 -0.01232 -0.00322 -0.01557 0.04806 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.083928 0.001800 NO RMS Displacement 0.021163 0.001200 NO Predicted change in Energy=-1.834759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007894 0.138033 -0.014778 2 6 0 0.004566 0.043259 1.484892 3 6 0 1.144709 -0.314732 2.188495 4 6 0 1.142276 -0.360190 3.587846 5 6 0 0.009043 -0.005664 4.375292 6 6 0 -1.144781 0.338184 3.742834 7 6 0 -1.239581 0.261583 2.272274 8 7 0 -2.129675 -1.170109 2.011325 9 8 0 -1.634781 -2.177767 2.445014 10 8 0 -3.158543 -0.991306 1.410654 11 1 0 -1.914741 0.994349 1.837102 12 1 0 -2.040660 0.613266 4.292670 13 1 0 0.086049 -0.000308 5.457282 14 1 0 2.057989 -0.648643 4.098925 15 1 0 2.064330 -0.531507 1.653015 16 6 0 -0.241064 -1.265837 -0.655623 17 1 0 -1.272291 -1.597786 -0.505553 18 1 0 -0.069018 -1.180214 -1.732177 19 1 0 0.439446 -2.024220 -0.258272 20 6 0 -0.959818 1.186878 -0.591917 21 1 0 -0.807630 2.175892 -0.146436 22 1 0 -0.784435 1.280327 -1.667291 23 1 0 -2.006917 0.893872 -0.460618 24 1 0 1.034658 0.415072 -0.288566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502666 0.000000 3 C 2.520270 1.386774 0.000000 4 C 3.809718 2.424783 1.400091 0.000000 5 C 4.392421 2.890817 2.483413 1.424772 0.000000 6 C 3.935527 2.550742 2.843244 2.396326 1.359979 7 C 2.608077 1.488468 2.454383 2.791160 2.460318 8 N 3.222659 2.510853 3.388901 3.721162 3.393874 9 O 3.756580 2.922714 3.355931 3.510227 3.338587 10 O 3.651518 3.328828 4.425016 4.861637 4.449063 11 H 2.803437 2.170798 3.346252 3.774286 3.338170 12 H 4.793384 3.520153 3.928779 3.402274 2.142704 13 H 5.474367 3.973465 3.450303 2.177136 1.084741 14 H 4.663079 3.395356 2.143669 1.087629 2.165174 15 H 2.731070 2.145052 1.086017 2.150141 3.451305 16 C 1.563174 2.521086 3.303631 4.554213 5.192369 17 H 2.211968 2.878414 3.840054 4.910977 5.291438 18 H 2.166367 3.442649 4.194504 5.517455 6.219874 19 H 2.218302 2.739016 3.066988 4.249187 5.072447 20 C 1.539361 2.559499 3.796651 4.927742 5.199424 21 H 2.198928 2.805177 3.932778 4.917185 5.086469 22 H 2.159495 3.476941 4.597053 5.832665 6.228658 23 H 2.197619 2.924828 4.290836 5.280166 5.315946 24 H 1.098160 2.084343 2.584677 3.954640 4.793795 6 7 8 9 10 6 C 0.000000 7 C 1.475603 0.000000 8 N 2.498617 1.705903 0.000000 9 O 2.873055 2.477187 1.203487 0.000000 10 O 3.355867 2.448373 1.204718 2.190763 0.000000 11 H 2.157593 1.087273 2.182070 3.241953 2.381538 12 H 1.086548 2.201683 2.897047 3.371711 3.482862 13 H 2.137487 3.459792 4.260574 4.095894 5.280592 14 H 3.370217 3.878032 4.708134 4.325528 5.878471 15 H 3.927099 3.453737 4.257449 4.125635 5.248671 16 C 4.768230 3.450019 3.269347 3.519662 3.585603 17 H 4.670443 3.342850 2.693082 3.028799 2.756376 18 H 5.782607 4.414139 4.273197 4.571177 4.411149 19 H 4.909132 3.801011 3.532840 3.410829 4.098506 20 C 4.420923 3.022917 3.701462 4.582506 3.686348 21 H 4.314773 3.114694 4.195171 5.133629 4.240574 22 H 5.503357 4.094529 4.620230 5.439905 4.502272 23 H 4.326787 2.908143 3.222668 4.244544 2.895133 24 H 4.583454 3.428355 4.220817 4.617487 4.737951 11 12 13 14 15 11 H 0.000000 12 H 2.488151 0.000000 13 H 4.254199 2.501136 0.000000 14 H 4.857762 4.292886 2.480730 0.000000 15 H 4.265575 5.012906 4.320674 2.448722 0.000000 16 C 3.758100 5.590633 6.251094 5.317170 3.344232 17 H 3.552455 5.338734 6.320793 5.761324 4.114536 18 H 4.568935 6.588074 7.287287 6.229645 4.053580 19 H 4.364006 5.815353 6.073604 4.847376 2.919153 20 C 2.617074 5.035518 6.252684 5.871993 4.139811 21 H 2.560500 4.864959 6.077513 5.849176 4.337763 22 H 3.693256 6.127333 7.290906 6.711896 4.735254 23 H 2.301762 4.761683 6.340474 6.300179 4.803562 24 H 3.681437 5.521284 5.838422 4.629122 2.392899 16 17 18 19 20 16 C 0.000000 17 H 1.093683 0.000000 18 H 1.093572 1.768287 0.000000 19 H 1.093676 1.781303 1.772929 0.000000 20 C 2.556654 2.803471 2.774318 3.518581 0.000000 21 H 3.525021 3.819100 3.784649 4.382767 1.095338 22 H 2.793148 3.141843 2.563258 3.795162 1.093582 23 H 2.796535 2.598086 3.110329 3.813253 1.095221 24 H 2.141881 3.069315 2.418067 2.511043 2.160010 21 22 23 24 21 H 0.000000 22 H 1.765099 0.000000 23 H 1.783418 1.760645 0.000000 24 H 2.552394 2.441035 3.083835 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633753 -1.104311 0.085326 2 6 0 0.153298 -0.851513 0.133805 3 6 0 -0.744450 -1.693190 -0.505544 4 6 0 -2.124339 -1.472178 -0.420012 5 6 0 -2.696772 -0.418773 0.349817 6 6 0 -1.867362 0.450701 0.986713 7 6 0 -0.405713 0.350428 0.810844 8 7 0 -0.054401 1.616817 -0.276787 9 8 0 -0.603073 1.552715 -1.346007 10 8 0 0.716456 2.429162 0.167309 11 1 0 0.164082 0.673489 1.678673 12 1 0 -2.248498 1.274614 1.583783 13 1 0 -3.775372 -0.334848 0.428807 14 1 0 -2.792185 -2.155731 -0.939312 15 1 0 -0.379200 -2.556476 -1.053963 16 6 0 2.253032 -0.500070 -1.216557 17 1 0 2.265152 0.593082 -1.184712 18 1 0 3.288058 -0.845520 -1.289246 19 1 0 1.718620 -0.825129 -2.113701 20 6 0 2.404486 -0.634008 1.332089 21 1 0 1.977993 -1.038936 2.256157 22 1 0 3.438090 -0.984992 1.265814 23 1 0 2.439246 0.458295 1.404028 24 1 0 1.742158 -2.193104 -0.008130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361129 0.9031966 0.6932040 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.3612395871 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.65D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.002552 -0.001493 -0.011919 Ang= -1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977410486 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045379 -0.000274228 -0.000502712 2 6 -0.000191759 0.000117376 0.000530738 3 6 0.000090946 0.000231091 -0.000320810 4 6 -0.000028908 -0.000023956 0.000200631 5 6 0.000094507 0.000044596 -0.000034336 6 6 -0.000136660 -0.000129275 0.000073478 7 6 0.000666502 0.000056498 -0.000084555 8 7 -0.000994338 -0.000750542 -0.000311193 9 8 -0.000097527 0.000558496 -0.000083205 10 8 0.000266791 -0.000227896 0.000414774 11 1 0.000006669 0.000107340 -0.000051948 12 1 0.000081158 0.000068021 0.000133806 13 1 -0.000026441 0.000066515 -0.000001274 14 1 -0.000059807 -0.000213425 -0.000021179 15 1 0.000027080 0.000137802 -0.000004778 16 6 0.000322728 0.000489372 0.000148716 17 1 -0.000066240 -0.000029859 -0.000070775 18 1 -0.000031481 -0.000124080 -0.000029008 19 1 -0.000083481 -0.000110418 -0.000039756 20 6 -0.000062460 -0.000288363 -0.000099302 21 1 0.000035314 0.000048571 0.000011008 22 1 0.000044081 0.000017003 0.000062208 23 1 0.000012219 0.000075328 0.000041812 24 1 0.000085730 0.000154032 0.000037663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994338 RMS 0.000245146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777804 RMS 0.000180893 Search for a local minimum. Step number 25 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -3.63D-05 DEPred=-1.83D-05 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.9657D+00 3.9415D-01 Trust test= 1.98D+00 RLast= 1.31D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 -1 1 0 0 Eigenvalues --- 0.00096 0.00255 0.00263 0.00283 0.00780 Eigenvalues --- 0.01578 0.01982 0.02117 0.02138 0.02149 Eigenvalues --- 0.02190 0.02402 0.03944 0.04524 0.04822 Eigenvalues --- 0.05167 0.05403 0.05629 0.05745 0.05838 Eigenvalues --- 0.06907 0.07719 0.07919 0.15019 0.15647 Eigenvalues --- 0.15838 0.15905 0.15991 0.15993 0.16019 Eigenvalues --- 0.16072 0.16128 0.16317 0.17038 0.17540 Eigenvalues --- 0.18706 0.18896 0.22000 0.22188 0.22993 Eigenvalues --- 0.25755 0.26877 0.28769 0.29137 0.29811 Eigenvalues --- 0.32261 0.34016 0.34063 0.34147 0.34200 Eigenvalues --- 0.34303 0.34376 0.34844 0.35016 0.35146 Eigenvalues --- 0.35183 0.35289 0.35517 0.41541 0.42232 Eigenvalues --- 0.45463 0.45982 0.46229 0.51364 0.80480 Eigenvalues --- 1.13665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.19723520D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05133 -3.08212 1.43451 0.69235 -0.09607 Iteration 1 RMS(Cart)= 0.00826168 RMS(Int)= 0.00005335 Iteration 2 RMS(Cart)= 0.00005728 RMS(Int)= 0.00002601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83963 0.00044 0.00062 0.00076 0.00138 2.84101 R2 2.95397 -0.00022 -0.00068 -0.00068 -0.00136 2.95261 R3 2.90897 -0.00013 -0.00070 0.00013 -0.00057 2.90840 R4 2.07522 0.00011 0.00045 -0.00022 0.00023 2.07545 R5 2.62062 -0.00007 -0.00020 0.00004 -0.00015 2.62047 R6 2.81280 0.00021 -0.00120 -0.00013 -0.00134 2.81145 R7 2.64579 0.00012 0.00038 0.00008 0.00048 2.64627 R8 2.05228 0.00000 -0.00002 0.00006 0.00003 2.05231 R9 2.69243 -0.00009 -0.00014 -0.00023 -0.00036 2.69207 R10 2.05532 0.00000 0.00001 -0.00003 -0.00003 2.05529 R11 2.56999 -0.00001 0.00038 -0.00001 0.00036 2.57035 R12 2.04986 0.00000 -0.00001 0.00001 -0.00001 2.04986 R13 2.78849 0.00023 -0.00028 -0.00009 -0.00040 2.78809 R14 2.05328 0.00002 0.00011 -0.00012 -0.00001 2.05327 R15 3.22369 0.00078 0.00639 0.00506 0.01145 3.23514 R16 2.05465 0.00009 -0.00014 -0.00009 -0.00023 2.05441 R17 2.27426 -0.00054 -0.00075 -0.00020 -0.00095 2.27332 R18 2.27659 -0.00047 -0.00092 -0.00025 -0.00117 2.27542 R19 2.06676 0.00006 0.00041 0.00017 0.00058 2.06734 R20 2.06655 0.00001 -0.00002 0.00007 0.00005 2.06660 R21 2.06675 0.00001 0.00001 0.00003 0.00004 2.06679 R22 2.06989 0.00005 0.00012 0.00001 0.00012 2.07001 R23 2.06657 -0.00005 -0.00017 0.00008 -0.00010 2.06647 R24 2.06967 -0.00003 0.00014 -0.00002 0.00012 2.06979 A1 1.93066 0.00007 -0.00066 0.00057 -0.00009 1.93057 A2 1.99957 0.00006 0.00029 -0.00037 -0.00008 1.99949 A3 1.84087 -0.00008 -0.00008 -0.00021 -0.00029 1.84058 A4 1.93702 -0.00008 -0.00088 0.00015 -0.00073 1.93628 A5 1.84758 0.00004 0.00118 0.00035 0.00153 1.84911 A6 1.89907 -0.00001 0.00031 -0.00048 -0.00016 1.89891 A7 2.11860 -0.00063 -0.00058 -0.00076 -0.00134 2.11727 A8 2.11827 0.00062 0.00049 0.00114 0.00163 2.11990 A9 2.04505 0.00001 0.00008 -0.00039 -0.00032 2.04473 A10 2.11070 0.00007 -0.00025 0.00019 -0.00003 2.11067 A11 2.09157 -0.00004 0.00010 0.00004 0.00014 2.09170 A12 2.08036 -0.00002 0.00014 -0.00019 -0.00006 2.08030 A13 2.14801 -0.00004 -0.00036 -0.00009 -0.00042 2.14759 A14 2.06781 0.00000 0.00004 0.00006 0.00009 2.06790 A15 2.06683 0.00003 0.00027 0.00006 0.00032 2.06715 A16 2.07225 0.00004 0.00007 -0.00004 0.00002 2.07227 A17 2.08983 0.00003 0.00035 -0.00006 0.00029 2.09013 A18 2.12099 -0.00006 -0.00043 0.00011 -0.00032 2.12067 A19 2.09999 0.00005 -0.00066 -0.00009 -0.00079 2.09921 A20 2.12729 -0.00017 -0.00059 0.00005 -0.00051 2.12678 A21 2.05384 0.00012 0.00114 0.00005 0.00123 2.05507 A22 2.07270 -0.00015 -0.00004 0.00019 0.00030 2.07300 A23 1.80504 0.00064 0.00255 0.00057 0.00313 1.80817 A24 1.98905 -0.00007 0.00069 0.00024 0.00106 1.99011 A25 1.80239 -0.00040 -0.00485 -0.00119 -0.00603 1.79637 A26 1.98644 0.00009 0.00171 0.00084 0.00265 1.98910 A27 1.75218 -0.00006 -0.00158 -0.00123 -0.00288 1.74930 A28 2.01863 -0.00043 0.00001 -0.00088 -0.00087 2.01775 A29 1.97939 0.00043 -0.00069 -0.00014 -0.00083 1.97856 A30 2.28516 0.00000 0.00069 0.00103 0.00171 2.28687 A31 1.94604 -0.00001 -0.00025 -0.00107 -0.00132 1.94472 A32 1.88411 0.00015 0.00109 0.00049 0.00157 1.88568 A33 1.95488 0.00017 0.00056 0.00089 0.00145 1.95633 A34 1.88303 -0.00011 -0.00022 -0.00045 -0.00067 1.88236 A35 1.90326 -0.00009 -0.00120 0.00035 -0.00086 1.90240 A36 1.89027 -0.00012 0.00004 -0.00024 -0.00020 1.89007 A37 1.95561 -0.00005 -0.00012 0.00014 0.00002 1.95563 A38 1.90295 -0.00004 0.00013 0.00001 0.00014 1.90309 A39 1.95389 0.00008 0.00041 0.00016 0.00057 1.95446 A40 1.87601 0.00000 -0.00035 0.00010 -0.00025 1.87576 A41 1.90249 -0.00003 -0.00043 -0.00002 -0.00045 1.90204 A42 1.86929 0.00003 0.00035 -0.00041 -0.00006 1.86923 D1 1.47515 -0.00001 -0.00667 0.00369 -0.00298 1.47217 D2 -1.61106 -0.00005 -0.00626 0.00391 -0.00235 -1.61340 D3 -2.60286 -0.00002 -0.00820 0.00407 -0.00413 -2.60699 D4 0.59412 -0.00006 -0.00778 0.00429 -0.00349 0.59063 D5 -0.51493 -0.00005 -0.00770 0.00312 -0.00457 -0.51951 D6 2.68204 -0.00009 -0.00728 0.00334 -0.00394 2.67811 D7 1.23466 0.00007 0.00316 -0.00106 0.00211 1.23676 D8 -2.98314 0.00003 0.00343 -0.00192 0.00150 -2.98164 D9 -0.90367 0.00008 0.00451 -0.00137 0.00313 -0.90053 D10 -1.00496 0.00001 0.00399 -0.00112 0.00286 -1.00210 D11 1.06043 -0.00004 0.00425 -0.00199 0.00226 1.06269 D12 3.13990 0.00001 0.00533 -0.00144 0.00389 -3.13939 D13 -3.06270 0.00003 0.00338 -0.00084 0.00255 -3.06015 D14 -0.99731 -0.00001 0.00365 -0.00170 0.00194 -0.99537 D15 1.08216 0.00004 0.00473 -0.00115 0.00358 1.08574 D16 0.92888 -0.00002 0.00401 -0.00215 0.00186 0.93074 D17 3.00336 -0.00007 0.00359 -0.00194 0.00165 3.00501 D18 -1.21474 -0.00001 0.00437 -0.00235 0.00201 -1.21273 D19 3.13077 0.00005 0.00260 -0.00155 0.00105 3.13181 D20 -1.07794 0.00000 0.00218 -0.00134 0.00084 -1.07711 D21 0.98714 0.00005 0.00295 -0.00175 0.00120 0.98834 D22 -1.12623 0.00005 0.00372 -0.00133 0.00239 -1.12384 D23 0.94824 0.00000 0.00329 -0.00111 0.00218 0.95042 D24 3.01333 0.00005 0.00407 -0.00153 0.00254 3.01587 D25 3.10700 0.00006 0.00213 0.00039 0.00251 3.10951 D26 0.00163 -0.00001 0.00157 -0.00078 0.00078 0.00241 D27 -0.08775 0.00012 0.00175 0.00023 0.00196 -0.08579 D28 3.09007 0.00005 0.00120 -0.00095 0.00023 3.09030 D29 -2.99727 0.00005 0.00342 0.00070 0.00413 -2.99314 D30 1.30346 0.00017 0.00759 0.00169 0.00929 1.31275 D31 -0.58150 -0.00008 0.00786 0.00271 0.01052 -0.57098 D32 0.19746 0.00003 0.00383 0.00093 0.00478 0.20224 D33 -1.78499 0.00016 0.00800 0.00192 0.00994 -1.77505 D34 2.61324 -0.00009 0.00827 0.00294 0.01116 2.62440 D35 -0.03837 -0.00019 -0.00493 -0.00156 -0.00650 -0.04487 D36 3.13887 -0.00016 -0.00378 -0.00242 -0.00620 3.13267 D37 3.06722 -0.00012 -0.00437 -0.00039 -0.00478 3.06244 D38 -0.03872 -0.00009 -0.00323 -0.00125 -0.00448 -0.04321 D39 0.05131 0.00007 0.00209 0.00167 0.00377 0.05508 D40 -3.07414 0.00013 0.00295 0.00138 0.00434 -3.06980 D41 -3.12592 0.00004 0.00095 0.00254 0.00347 -3.12244 D42 0.03182 0.00010 0.00180 0.00224 0.00404 0.03586 D43 0.06607 0.00011 0.00359 -0.00046 0.00315 0.06922 D44 3.13711 0.00015 0.00218 -0.00012 0.00207 3.13918 D45 -3.09196 0.00005 0.00273 -0.00015 0.00258 -3.08938 D46 -0.02092 0.00008 0.00131 0.00018 0.00150 -0.01943 D47 -0.19017 -0.00016 -0.00659 -0.00085 -0.00745 -0.19762 D48 1.79372 0.00028 -0.00676 -0.00087 -0.00764 1.78608 D49 -2.60697 0.00003 -0.01061 -0.00262 -0.01320 -2.62018 D50 3.01907 -0.00018 -0.00518 -0.00116 -0.00635 3.01272 D51 -1.28023 0.00026 -0.00535 -0.00119 -0.00654 -1.28676 D52 0.60226 0.00001 -0.00920 -0.00294 -0.01210 0.59016 D53 1.12707 -0.00002 -0.01797 0.00091 -0.01709 1.10997 D54 -2.01011 -0.00020 -0.02009 0.00047 -0.01966 -2.02977 D55 -1.04349 0.00004 -0.01715 0.00097 -0.01612 -1.05961 D56 2.10252 -0.00014 -0.01928 0.00054 -0.01868 2.08384 D57 -3.09796 0.00010 -0.01686 0.00091 -0.01597 -3.11392 D58 0.04806 -0.00008 -0.01899 0.00047 -0.01854 0.02952 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.059483 0.001800 NO RMS Displacement 0.008265 0.001200 NO Predicted change in Energy=-8.148033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009983 0.140672 -0.016644 2 6 0 0.003815 0.044793 1.483678 3 6 0 1.142875 -0.316076 2.187405 4 6 0 1.138793 -0.365909 3.586859 5 6 0 0.007209 -0.005729 4.373762 6 6 0 -1.144797 0.343980 3.740796 7 6 0 -1.239640 0.263710 2.270644 8 7 0 -2.131818 -1.176178 2.022553 9 8 0 -1.625354 -2.181355 2.447159 10 8 0 -3.171883 -0.999450 1.442131 11 1 0 -1.919198 0.989917 1.831650 12 1 0 -2.038645 0.625313 4.290760 13 1 0 0.083674 -0.000157 5.455786 14 1 0 2.051974 -0.662181 4.097967 15 1 0 2.062624 -0.533336 1.652304 16 6 0 -0.236196 -1.262409 -0.658532 17 1 0 -1.268521 -1.593424 -0.511754 18 1 0 -0.061015 -1.177980 -1.734701 19 1 0 0.441554 -2.022129 -0.258966 20 6 0 -0.958659 1.187663 -0.594786 21 1 0 -0.808237 2.177151 -0.149595 22 1 0 -0.782622 1.281178 -1.669996 23 1 0 -2.005671 0.893765 -0.464243 24 1 0 1.036779 0.420601 -0.287850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503396 0.000000 3 C 2.519900 1.386692 0.000000 4 C 3.809997 2.424917 1.400347 0.000000 5 C 4.392848 2.890528 2.483186 1.424580 0.000000 6 C 3.936141 2.550177 2.842910 2.396335 1.360169 7 C 2.609289 1.487757 2.453458 2.790303 2.459743 8 N 3.237242 2.518350 3.389774 3.714901 3.387266 9 O 3.759849 2.922024 3.348109 3.497896 3.333229 10 O 3.681328 3.343236 4.431655 4.856250 4.437180 11 H 2.803418 2.170789 3.347906 3.777610 3.341361 12 H 4.794319 3.519710 3.928408 3.402075 2.142574 13 H 5.474738 3.973165 3.450221 2.177140 1.084737 14 H 4.663081 3.395478 2.143944 1.087615 2.165192 15 H 2.730020 2.145078 1.086035 2.150349 3.451005 16 C 1.562454 2.521001 3.301022 4.551665 5.192541 17 H 2.210610 2.878254 3.838217 4.909235 5.293065 18 H 2.166934 3.443449 4.192272 5.515252 6.220302 19 H 2.218712 2.738720 3.063853 4.244947 5.071163 20 C 1.539061 2.559790 3.797139 4.929407 5.200342 21 H 2.198728 2.806057 3.935045 4.921298 5.088288 22 H 2.159294 3.477469 4.597641 5.834318 6.229525 23 H 2.197807 2.924583 4.290489 5.280707 5.316679 24 H 1.098282 2.084840 2.584731 3.955045 4.792954 6 7 8 9 10 6 C 0.000000 7 C 1.475393 0.000000 8 N 2.497488 1.711961 0.000000 9 O 2.877803 2.481588 1.202987 0.000000 10 O 3.346303 2.452666 1.204101 2.190601 0.000000 11 H 2.159113 1.087148 2.184861 3.243789 2.382965 12 H 1.086542 2.202279 2.898071 3.383351 3.469693 13 H 2.137466 3.459178 4.251884 4.090262 5.263712 14 H 3.370352 3.876997 4.698473 4.307644 5.869914 15 H 3.926707 3.452908 4.259539 4.116909 5.259419 16 C 4.770758 3.451958 3.284666 3.524136 3.619418 17 H 4.674722 3.345373 2.709629 3.037788 2.791641 18 H 5.785500 4.417060 4.290126 4.576228 4.449902 19 H 4.910506 3.801368 3.541639 3.408896 4.122685 20 C 4.420828 3.023794 3.716788 4.587832 3.718985 21 H 4.313807 3.115272 4.208908 5.138812 4.267459 22 H 5.503289 4.095455 4.636146 5.445209 4.538189 23 H 4.327323 2.909189 3.238014 4.251737 2.928920 24 H 4.582045 3.428206 4.234108 4.619243 4.766782 11 12 13 14 15 11 H 0.000000 12 H 2.488861 0.000000 13 H 4.257476 2.500547 0.000000 14 H 4.861669 4.292781 2.481160 0.000000 15 H 4.267010 5.012417 4.320532 2.449078 0.000000 16 C 3.755859 5.595338 6.251439 5.312276 3.340073 17 H 3.548038 5.346029 6.322853 5.756946 4.111382 18 H 4.568532 6.593108 7.287751 6.225013 4.049347 19 H 4.360762 5.818964 6.072465 4.840017 2.915017 20 C 2.617123 5.034995 6.253543 5.874331 4.139976 21 H 2.563024 4.861981 6.079183 5.855287 4.339979 22 H 3.692989 6.126857 7.291712 6.714237 4.735564 23 H 2.299532 4.762690 6.341231 6.300730 4.802854 24 H 3.681604 5.519404 5.837363 4.630165 2.393021 16 17 18 19 20 16 C 0.000000 17 H 1.093988 0.000000 18 H 1.093598 1.768124 0.000000 19 H 1.093697 1.781024 1.772839 0.000000 20 C 2.555166 2.799528 2.775147 3.517974 0.000000 21 H 3.523751 3.815791 3.785209 4.382681 1.095403 22 H 2.791322 3.137031 2.563662 3.794925 1.093531 23 H 2.796046 2.594563 3.112535 3.812281 1.095285 24 H 2.142521 3.069339 2.419502 2.514370 2.159715 21 22 23 24 21 H 0.000000 22 H 1.764949 0.000000 23 H 1.783236 1.760618 0.000000 24 H 2.551209 2.441545 3.084072 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648372 -1.092674 0.086517 2 6 0 0.165361 -0.850951 0.135966 3 6 0 -0.724838 -1.699448 -0.504749 4 6 0 -2.106741 -1.488639 -0.421828 5 6 0 -2.688145 -0.443971 0.352813 6 6 0 -1.866162 0.429940 0.993659 7 6 0 -0.404304 0.344925 0.813301 8 7 0 -0.078672 1.620633 -0.280930 9 8 0 -0.620289 1.538022 -1.351912 10 8 0 0.666418 2.454390 0.165780 11 1 0 0.167220 0.679506 1.675453 12 1 0 -2.254908 1.246433 1.595979 13 1 0 -3.767378 -0.369919 0.432977 14 1 0 -2.768356 -2.173795 -0.946929 15 1 0 -0.352163 -2.559301 -1.053601 16 6 0 2.261461 -0.485999 -1.216299 17 1 0 2.266588 0.607498 -1.183925 18 1 0 3.298767 -0.824020 -1.291752 19 1 0 1.727702 -0.813172 -2.113089 20 6 0 2.416569 -0.613204 1.330980 21 1 0 1.995267 -1.020410 2.256505 22 1 0 3.453177 -0.954900 1.263907 23 1 0 2.441608 0.479518 1.401563 24 1 0 1.764706 -2.181046 -0.003680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303935 0.9034047 0.6925249 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.9705232948 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.65D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000533 -0.000371 -0.005573 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977431718 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020161 -0.000204594 -0.000254778 2 6 -0.000106060 -0.000066447 0.000371162 3 6 0.000023057 0.000150593 -0.000200826 4 6 -0.000036508 -0.000036303 0.000134505 5 6 0.000112260 0.000029393 -0.000003420 6 6 -0.000105902 -0.000023445 -0.000067612 7 6 0.000461545 0.000240541 -0.000101321 8 7 -0.000585671 -0.000787381 -0.000283106 9 8 -0.000018698 0.000376187 -0.000044174 10 8 0.000232399 0.000017701 0.000206857 11 1 0.000013119 0.000114683 0.000020619 12 1 0.000019839 0.000001055 0.000051565 13 1 -0.000005216 0.000034689 0.000002452 14 1 -0.000027824 -0.000097625 -0.000007156 15 1 0.000009632 0.000082363 0.000006600 16 6 0.000049454 0.000248688 0.000162792 17 1 0.000003933 -0.000046679 -0.000041326 18 1 -0.000017438 -0.000053452 -0.000009303 19 1 -0.000033896 -0.000044641 -0.000010336 20 6 -0.000042309 -0.000072261 -0.000038921 21 1 0.000017370 0.000011019 0.000005719 22 1 0.000023337 0.000007198 0.000018653 23 1 0.000006631 0.000030014 0.000035049 24 1 0.000027107 0.000088703 0.000046307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787381 RMS 0.000170753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540965 RMS 0.000080122 Search for a local minimum. Step number 26 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 DE= -2.12D-05 DEPred=-8.15D-07 R= 2.61D+01 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 1.9657D+00 1.7717D-01 Trust test= 2.61D+01 RLast= 5.91D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 -1 1 0 0 Eigenvalues --- 0.00086 0.00245 0.00261 0.00275 0.00761 Eigenvalues --- 0.01601 0.01991 0.01999 0.02120 0.02143 Eigenvalues --- 0.02152 0.02201 0.03860 0.04535 0.04759 Eigenvalues --- 0.05165 0.05395 0.05629 0.05673 0.05804 Eigenvalues --- 0.06830 0.07664 0.07955 0.12471 0.15550 Eigenvalues --- 0.15800 0.15915 0.15990 0.15992 0.16018 Eigenvalues --- 0.16067 0.16095 0.16225 0.16404 0.17130 Eigenvalues --- 0.18672 0.18911 0.20724 0.22025 0.22964 Eigenvalues --- 0.24456 0.26780 0.28525 0.29089 0.29990 Eigenvalues --- 0.31727 0.33945 0.34061 0.34087 0.34191 Eigenvalues --- 0.34225 0.34349 0.34439 0.35014 0.35146 Eigenvalues --- 0.35183 0.35198 0.35590 0.41927 0.43359 Eigenvalues --- 0.45798 0.46137 0.48448 0.50706 0.79504 Eigenvalues --- 1.09422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.04791602D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31854 0.12984 -2.22197 1.86122 -0.08763 Iteration 1 RMS(Cart)= 0.00603118 RMS(Int)= 0.00002242 Iteration 2 RMS(Cart)= 0.00002616 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84101 0.00008 0.00063 0.00030 0.00094 2.84194 R2 2.95261 -0.00013 -0.00073 -0.00044 -0.00117 2.95144 R3 2.90840 -0.00003 -0.00045 0.00005 -0.00040 2.90800 R4 2.07545 0.00004 0.00023 -0.00008 0.00015 2.07560 R5 2.62047 -0.00008 -0.00018 -0.00004 -0.00022 2.62025 R6 2.81145 -0.00017 -0.00070 -0.00111 -0.00182 2.80964 R7 2.64627 0.00009 0.00031 0.00008 0.00040 2.64668 R8 2.05231 -0.00001 -0.00003 0.00002 -0.00001 2.05230 R9 2.69207 -0.00005 -0.00016 -0.00011 -0.00026 2.69180 R10 2.05529 0.00000 0.00000 -0.00002 -0.00002 2.05527 R11 2.57035 0.00007 0.00034 0.00010 0.00043 2.57078 R12 2.04986 0.00000 0.00000 0.00001 0.00001 2.04987 R13 2.78809 0.00003 0.00003 -0.00084 -0.00081 2.78728 R14 2.05327 0.00001 0.00003 -0.00006 -0.00003 2.05323 R15 3.23514 0.00054 0.00436 0.00775 0.01211 3.24725 R16 2.05441 0.00006 0.00011 -0.00041 -0.00030 2.05411 R17 2.27332 -0.00034 -0.00040 -0.00086 -0.00126 2.27205 R18 2.27542 -0.00030 -0.00062 -0.00057 -0.00120 2.27422 R19 2.06734 0.00001 0.00032 -0.00008 0.00024 2.06758 R20 2.06660 0.00000 0.00000 0.00004 0.00004 2.06664 R21 2.06679 0.00001 0.00004 0.00001 0.00005 2.06684 R22 2.07001 0.00001 0.00011 -0.00005 0.00006 2.07007 R23 2.06647 -0.00001 -0.00011 0.00008 -0.00002 2.06645 R24 2.06979 -0.00001 0.00004 0.00001 0.00005 2.06984 A1 1.93057 -0.00006 -0.00040 0.00002 -0.00038 1.93019 A2 1.99949 0.00003 -0.00008 0.00009 0.00001 1.99950 A3 1.84058 -0.00001 -0.00032 -0.00023 -0.00055 1.84003 A4 1.93628 0.00003 -0.00041 0.00053 0.00012 1.93640 A5 1.84911 0.00005 0.00115 0.00006 0.00121 1.85033 A6 1.89891 -0.00003 0.00020 -0.00054 -0.00034 1.89857 A7 2.11727 -0.00011 -0.00066 0.00004 -0.00062 2.11665 A8 2.11990 0.00001 0.00061 -0.00012 0.00049 2.12039 A9 2.04473 0.00010 0.00004 0.00004 0.00006 2.04480 A10 2.11067 -0.00002 -0.00002 -0.00026 -0.00028 2.11039 A11 2.09170 0.00001 0.00001 0.00022 0.00023 2.09193 A12 2.08030 0.00001 0.00004 0.00005 0.00009 2.08039 A13 2.14759 -0.00005 -0.00028 -0.00019 -0.00047 2.14712 A14 2.06790 0.00002 0.00005 0.00013 0.00018 2.06808 A15 2.06715 0.00003 0.00022 0.00005 0.00027 2.06742 A16 2.07227 0.00000 0.00006 -0.00003 0.00002 2.07229 A17 2.09013 0.00001 0.00016 -0.00004 0.00013 2.09025 A18 2.12067 -0.00002 -0.00022 0.00006 -0.00016 2.12051 A19 2.09921 0.00000 -0.00042 -0.00030 -0.00074 2.09847 A20 2.12678 -0.00006 -0.00037 -0.00001 -0.00037 2.12641 A21 2.05507 0.00005 0.00078 0.00025 0.00104 2.05611 A22 2.07300 -0.00005 0.00002 0.00018 0.00027 2.07327 A23 1.80817 0.00008 0.00223 -0.00280 -0.00056 1.80761 A24 1.99011 0.00001 -0.00025 0.00243 0.00224 1.99235 A25 1.79637 -0.00003 -0.00252 -0.00139 -0.00390 1.79246 A26 1.98910 -0.00001 0.00087 0.00132 0.00223 1.99133 A27 1.74930 0.00000 -0.00093 -0.00138 -0.00235 1.74695 A28 2.01775 -0.00022 -0.00043 -0.00020 -0.00063 2.01712 A29 1.97856 0.00005 -0.00009 -0.00166 -0.00175 1.97681 A30 2.28687 0.00017 0.00052 0.00186 0.00238 2.28925 A31 1.94472 0.00006 -0.00028 -0.00003 -0.00032 1.94441 A32 1.88568 0.00006 0.00086 0.00028 0.00114 1.88682 A33 1.95633 0.00005 0.00066 0.00017 0.00083 1.95716 A34 1.88236 -0.00006 -0.00043 -0.00033 -0.00076 1.88160 A35 1.90240 -0.00006 -0.00074 0.00008 -0.00066 1.90174 A36 1.89007 -0.00005 -0.00008 -0.00020 -0.00029 1.88978 A37 1.95563 -0.00003 -0.00014 0.00004 -0.00010 1.95553 A38 1.90309 -0.00001 -0.00010 0.00026 0.00016 1.90325 A39 1.95446 0.00002 0.00047 -0.00011 0.00036 1.95482 A40 1.87576 0.00000 -0.00020 0.00008 -0.00012 1.87564 A41 1.90204 -0.00001 -0.00027 -0.00010 -0.00036 1.90167 A42 1.86923 0.00002 0.00023 -0.00017 0.00006 1.86929 D1 1.47217 0.00000 -0.00173 -0.00147 -0.00320 1.46896 D2 -1.61340 0.00000 -0.00143 -0.00033 -0.00177 -1.61517 D3 -2.60699 0.00001 -0.00269 -0.00066 -0.00335 -2.61034 D4 0.59063 0.00000 -0.00239 0.00048 -0.00191 0.58872 D5 -0.51951 -0.00002 -0.00271 -0.00143 -0.00414 -0.52365 D6 2.67811 -0.00002 -0.00241 -0.00029 -0.00270 2.67540 D7 1.23676 0.00002 0.00321 -0.00163 0.00158 1.23834 D8 -2.98164 0.00001 0.00306 -0.00187 0.00118 -2.98046 D9 -0.90053 0.00002 0.00391 -0.00184 0.00207 -0.89846 D10 -1.00210 0.00001 0.00395 -0.00218 0.00177 -1.00033 D11 1.06269 0.00000 0.00380 -0.00243 0.00137 1.06405 D12 -3.13939 0.00001 0.00465 -0.00239 0.00226 -3.13714 D13 -3.06015 0.00000 0.00326 -0.00186 0.00140 -3.05875 D14 -0.99537 -0.00001 0.00311 -0.00210 0.00100 -0.99436 D15 1.08574 0.00000 0.00396 -0.00207 0.00189 1.08763 D16 0.93074 0.00002 0.00285 -0.00120 0.00165 0.93239 D17 3.00501 0.00000 0.00245 -0.00091 0.00154 3.00655 D18 -1.21273 0.00003 0.00296 -0.00102 0.00194 -1.21079 D19 3.13181 -0.00002 0.00189 -0.00065 0.00124 3.13305 D20 -1.07711 -0.00004 0.00149 -0.00036 0.00113 -1.07597 D21 0.98834 -0.00001 0.00200 -0.00047 0.00153 0.98987 D22 -1.12384 0.00003 0.00317 -0.00059 0.00258 -1.12127 D23 0.95042 0.00001 0.00277 -0.00030 0.00247 0.95289 D24 3.01587 0.00005 0.00328 -0.00041 0.00287 3.01873 D25 3.10951 0.00005 0.00259 0.00086 0.00344 3.11295 D26 0.00241 0.00003 0.00129 0.00059 0.00188 0.00430 D27 -0.08579 0.00006 0.00233 -0.00024 0.00208 -0.08371 D28 3.09030 0.00003 0.00103 -0.00050 0.00052 3.09082 D29 -2.99314 -0.00001 0.00108 0.00156 0.00264 -2.99051 D30 1.31275 -0.00002 0.00258 0.00516 0.00775 1.32050 D31 -0.57098 -0.00007 0.00259 0.00734 0.00990 -0.56107 D32 0.20224 -0.00001 0.00138 0.00265 0.00404 0.20628 D33 -1.77505 -0.00001 0.00289 0.00626 0.00916 -1.76590 D34 2.62440 -0.00007 0.00290 0.00843 0.01131 2.63571 D35 -0.04487 -0.00008 -0.00447 -0.00154 -0.00601 -0.05088 D36 3.13267 -0.00007 -0.00427 -0.00117 -0.00544 3.12723 D37 3.06244 -0.00005 -0.00318 -0.00128 -0.00446 3.05798 D38 -0.04321 -0.00004 -0.00297 -0.00091 -0.00389 -0.04709 D39 0.05508 0.00003 0.00253 0.00081 0.00334 0.05842 D40 -3.06980 0.00004 0.00265 0.00156 0.00421 -3.06559 D41 -3.12244 0.00003 0.00232 0.00044 0.00276 -3.11968 D42 0.03586 0.00004 0.00245 0.00119 0.00364 0.03950 D43 0.06922 0.00001 0.00127 0.00164 0.00291 0.07214 D44 3.13918 0.00003 0.00133 0.00049 0.00182 3.14101 D45 -3.08938 0.00000 0.00115 0.00087 0.00202 -3.08736 D46 -0.01943 0.00002 0.00120 -0.00028 0.00093 -0.01849 D47 -0.19762 -0.00002 -0.00321 -0.00339 -0.00661 -0.20423 D48 1.78608 0.00004 -0.00214 -0.00776 -0.00990 1.77618 D49 -2.62018 0.00003 -0.00428 -0.00960 -0.01387 -2.63405 D50 3.01272 -0.00003 -0.00322 -0.00228 -0.00551 3.00721 D51 -1.28676 0.00004 -0.00215 -0.00665 -0.00880 -1.29556 D52 0.59016 0.00002 -0.00429 -0.00849 -0.01277 0.57739 D53 1.10997 -0.00001 -0.00870 -0.00091 -0.00963 1.10034 D54 -2.02977 -0.00008 -0.01014 -0.00079 -0.01095 -2.04072 D55 -1.05961 0.00002 -0.00871 0.00075 -0.00794 -1.06755 D56 2.08384 -0.00005 -0.01016 0.00087 -0.00926 2.07458 D57 -3.11392 0.00003 -0.00853 0.00027 -0.00826 -3.12219 D58 0.02952 -0.00003 -0.00997 0.00039 -0.00958 0.01994 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.032701 0.001800 NO RMS Displacement 0.006036 0.001200 NO Predicted change in Energy=-4.909692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010675 0.142961 -0.017794 2 6 0 0.003281 0.046810 1.483002 3 6 0 1.141255 -0.317276 2.186600 4 6 0 1.135428 -0.371435 3.586100 5 6 0 0.005343 -0.005779 4.372381 6 6 0 -1.144708 0.350045 3.738773 7 6 0 -1.239306 0.266885 2.269198 8 7 0 -2.130157 -1.182830 2.029404 9 8 0 -1.614956 -2.184235 2.450505 10 8 0 -3.175810 -1.009392 1.459435 11 1 0 -1.923748 0.986385 1.827151 12 1 0 -2.036707 0.637292 4.288647 13 1 0 0.081317 -0.000097 5.454444 14 1 0 2.046090 -0.675054 4.097363 15 1 0 2.061036 -0.535124 1.651804 16 6 0 -0.234179 -1.259831 -0.659311 17 1 0 -1.267060 -1.590389 -0.514464 18 1 0 -0.057285 -1.177044 -1.735347 19 1 0 0.441894 -2.020201 -0.258069 20 6 0 -0.958023 1.189255 -0.596542 21 1 0 -0.807438 2.179130 -0.152192 22 1 0 -0.782316 1.282020 -1.671858 23 1 0 -2.005136 0.895891 -0.465387 24 1 0 1.037536 0.424444 -0.287455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503891 0.000000 3 C 2.519798 1.386576 0.000000 4 C 3.810214 2.424811 1.400560 0.000000 5 C 4.392697 2.889858 2.482935 1.424442 0.000000 6 C 3.935682 2.549183 2.842567 2.396427 1.360399 7 C 2.609242 1.486796 2.452578 2.789453 2.459039 8 N 3.245290 2.522326 3.387630 3.707521 3.381620 9 O 3.761784 2.921012 3.339443 3.484312 3.326356 10 O 3.696460 3.350036 4.432251 4.849378 4.428569 11 H 2.803066 2.171332 3.350071 3.781023 3.344245 12 H 4.793910 3.518788 3.928008 3.401991 2.142550 13 H 5.474564 3.972486 3.450055 2.177097 1.084742 14 H 4.663323 3.395444 2.144236 1.087603 2.165229 15 H 2.729714 2.145109 1.086030 2.150592 3.450742 16 C 1.561834 2.520556 3.298399 4.548471 5.191141 17 H 2.209930 2.878203 3.836214 4.906366 5.292565 18 H 2.167261 3.443727 4.190151 5.512656 6.219335 19 H 2.218773 2.737927 3.060305 4.239937 5.068486 20 C 1.538848 2.560037 3.797694 4.930800 5.200613 21 H 2.198489 2.806762 3.936927 4.924930 5.089813 22 H 2.159217 3.477938 4.598432 5.835905 6.229900 23 H 2.197894 2.924192 4.290057 5.280512 5.315922 24 H 1.098359 2.084900 2.584929 3.955685 4.792138 6 7 8 9 10 6 C 0.000000 7 C 1.474963 0.000000 8 N 2.498552 1.718368 0.000000 9 O 2.881552 2.486357 1.202319 0.000000 10 O 3.341979 2.456552 1.203468 2.190603 0.000000 11 H 2.160123 1.086990 2.188380 3.246036 2.384534 12 H 1.086524 2.202549 2.902715 3.393767 3.466059 13 H 2.137584 3.458485 4.245042 4.083069 5.252395 14 H 3.370550 3.875985 4.687786 4.288709 5.859922 15 H 3.926291 3.452050 4.257723 4.107360 5.261796 16 C 4.771154 3.452146 3.290874 3.525908 3.633869 17 H 4.676567 3.346492 2.717039 3.043801 2.806629 18 H 5.786232 4.417973 4.297695 4.578442 4.467655 19 H 4.910206 3.800563 3.542481 3.404984 4.130296 20 C 4.419738 3.023633 3.727771 4.593091 3.738940 21 H 4.312646 3.115497 4.220393 5.144421 4.286397 22 H 5.502257 4.095273 4.646665 5.449962 4.558989 23 H 4.325881 2.908625 3.249721 4.259324 2.950512 24 H 4.580201 3.427143 4.240925 4.619236 4.781192 11 12 13 14 15 11 H 0.000000 12 H 2.488692 0.000000 13 H 4.260362 2.500275 0.000000 14 H 4.865578 4.292794 2.481446 0.000000 15 H 4.268985 5.011886 4.320372 2.449604 0.000000 16 C 3.752683 5.597363 6.250158 5.307310 3.336835 17 H 3.543185 5.350214 6.322579 5.751847 4.108834 18 H 4.566782 6.595334 7.286804 6.220666 4.046250 19 H 4.357060 5.820512 6.069897 4.832458 2.911132 20 C 2.616882 5.033219 6.253737 5.876486 4.140442 21 H 2.566435 4.858952 6.080566 5.860691 4.341626 22 H 3.692334 6.125095 7.292042 6.716690 4.736391 23 H 2.295766 4.761166 6.340385 6.300713 4.802505 24 H 3.681921 5.516973 5.836438 4.631707 2.393544 16 17 18 19 20 16 C 0.000000 17 H 1.094117 0.000000 18 H 1.093617 1.767757 0.000000 19 H 1.093724 1.780731 1.772694 0.000000 20 C 2.554586 2.797974 2.776252 3.517803 0.000000 21 H 3.523102 3.814677 3.785897 4.382514 1.095434 22 H 2.790468 3.134529 2.564507 3.795018 1.093518 23 H 2.796611 2.593984 3.115121 3.812418 1.095313 24 H 2.142969 3.069567 2.420700 2.516335 2.159334 21 22 23 24 21 H 0.000000 22 H 1.764886 0.000000 23 H 1.783052 1.760670 0.000000 24 H 2.549735 2.442103 3.084117 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657928 -1.084151 0.085817 2 6 0 0.173189 -0.850477 0.137147 3 6 0 -0.712109 -1.701338 -0.506961 4 6 0 -2.095200 -1.496227 -0.425990 5 6 0 -2.681802 -0.459848 0.355580 6 6 0 -1.864118 0.414126 1.002302 7 6 0 -0.402654 0.339354 0.817786 8 7 0 -0.094780 1.622060 -0.283427 9 8 0 -0.634517 1.528050 -1.353668 10 8 0 0.635871 2.467347 0.163755 11 1 0 0.170985 0.682398 1.674993 12 1 0 -2.257351 1.223432 1.611339 13 1 0 -3.761365 -0.392245 0.437070 14 1 0 -2.753085 -2.179778 -0.957803 15 1 0 -0.334890 -2.557694 -1.058161 16 6 0 2.265525 -0.472698 -1.216595 17 1 0 2.265869 0.620869 -1.181899 18 1 0 3.304386 -0.805145 -1.295615 19 1 0 1.731608 -0.799645 -2.113406 20 6 0 2.424782 -0.601843 1.329749 21 1 0 2.007661 -1.013658 2.255165 22 1 0 3.463564 -0.936403 1.260580 23 1 0 2.442499 0.490888 1.402798 24 1 0 1.779507 -2.171995 -0.004780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2280892 0.9032875 0.6927128 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.8258272448 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.65D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000272 -0.000484 -0.003616 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977437021 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019353 -0.000117344 -0.000056427 2 6 -0.000086652 -0.000050520 0.000100561 3 6 -0.000007371 0.000071347 -0.000024921 4 6 -0.000024527 0.000001780 0.000054649 5 6 0.000103517 0.000028309 0.000001199 6 6 -0.000112709 -0.000022473 -0.000136009 7 6 0.000354860 0.000307401 0.000071177 8 7 -0.000272684 -0.000519305 -0.000162603 9 8 0.000021160 0.000069636 0.000019777 10 8 0.000066208 0.000097522 0.000033209 11 1 0.000027931 0.000089729 0.000021599 12 1 -0.000017413 -0.000035583 0.000004524 13 1 -0.000002928 -0.000000897 0.000001039 14 1 -0.000001255 -0.000004892 0.000000907 15 1 -0.000003776 0.000007210 0.000004353 16 6 -0.000055318 0.000071654 0.000056107 17 1 0.000009270 -0.000030392 0.000000765 18 1 0.000002278 -0.000008200 -0.000002645 19 1 0.000002380 0.000001029 0.000005024 20 6 -0.000027467 0.000035928 -0.000006399 21 1 0.000005427 -0.000009602 0.000004570 22 1 0.000004453 -0.000003136 0.000002972 23 1 -0.000004878 -0.000000482 0.000001530 24 1 0.000000142 0.000021281 0.000005043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519305 RMS 0.000100897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407316 RMS 0.000051750 Search for a local minimum. Step number 27 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 DE= -5.30D-06 DEPred=-4.91D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.9657D+00 1.3500D-01 Trust test= 1.08D+00 RLast= 4.50D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 ITU= -1 1 0 -1 1 0 0 Eigenvalues --- 0.00101 0.00254 0.00257 0.00273 0.00769 Eigenvalues --- 0.01388 0.01810 0.01997 0.02120 0.02142 Eigenvalues --- 0.02153 0.02197 0.03875 0.04480 0.04763 Eigenvalues --- 0.05165 0.05391 0.05572 0.05650 0.05795 Eigenvalues --- 0.06809 0.07650 0.07963 0.10297 0.15211 Eigenvalues --- 0.15806 0.15920 0.15973 0.15993 0.16008 Eigenvalues --- 0.16028 0.16097 0.16158 0.16324 0.17033 Eigenvalues --- 0.18727 0.19116 0.19445 0.22022 0.22630 Eigenvalues --- 0.24669 0.26837 0.28473 0.29104 0.30048 Eigenvalues --- 0.31752 0.33950 0.34061 0.34076 0.34186 Eigenvalues --- 0.34225 0.34351 0.34395 0.35015 0.35146 Eigenvalues --- 0.35182 0.35200 0.35646 0.41986 0.42952 Eigenvalues --- 0.45801 0.46140 0.46934 0.51227 0.79903 Eigenvalues --- 1.08828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.48121080D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35343 -0.30826 -0.27879 0.62868 -0.39506 Iteration 1 RMS(Cart)= 0.00093386 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84194 -0.00001 0.00033 0.00002 0.00036 2.84230 R2 2.95144 -0.00005 -0.00033 -0.00019 -0.00052 2.95091 R3 2.90800 0.00003 -0.00005 0.00006 0.00001 2.90801 R4 2.07560 0.00000 0.00000 0.00005 0.00005 2.07565 R5 2.62025 -0.00002 -0.00010 -0.00001 -0.00011 2.62014 R6 2.80964 -0.00018 -0.00023 -0.00036 -0.00060 2.80904 R7 2.64668 0.00003 0.00013 0.00002 0.00014 2.64682 R8 2.05230 -0.00001 0.00000 -0.00001 -0.00001 2.05228 R9 2.69180 -0.00004 -0.00007 -0.00008 -0.00015 2.69165 R10 2.05527 0.00000 -0.00001 0.00000 0.00000 2.05527 R11 2.57078 0.00007 0.00004 0.00018 0.00022 2.57100 R12 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R13 2.78728 -0.00011 0.00002 -0.00041 -0.00039 2.78689 R14 2.05323 0.00001 -0.00002 0.00002 0.00001 2.05324 R15 3.24725 0.00041 0.00153 0.00270 0.00423 3.25148 R16 2.05411 0.00003 0.00008 -0.00001 0.00007 2.05419 R17 2.27205 -0.00004 -0.00020 -0.00016 -0.00037 2.27169 R18 2.27422 -0.00006 -0.00023 -0.00013 -0.00036 2.27387 R19 2.06758 0.00000 0.00001 0.00003 0.00005 2.06763 R20 2.06664 0.00000 0.00002 0.00001 0.00003 2.06666 R21 2.06684 0.00000 0.00002 0.00000 0.00002 2.06686 R22 2.07007 -0.00001 0.00003 -0.00003 0.00000 2.07007 R23 2.06645 0.00000 0.00000 -0.00001 -0.00001 2.06644 R24 2.06984 0.00001 -0.00004 0.00005 0.00000 2.06984 A1 1.93019 -0.00004 -0.00026 0.00011 -0.00015 1.93004 A2 1.99950 0.00000 0.00008 -0.00020 -0.00012 1.99938 A3 1.84003 0.00002 -0.00015 0.00002 -0.00013 1.83990 A4 1.93640 0.00003 0.00022 -0.00010 0.00012 1.93652 A5 1.85033 0.00002 0.00037 0.00013 0.00050 1.85083 A6 1.89857 -0.00002 -0.00026 0.00008 -0.00017 1.89840 A7 2.11665 0.00009 -0.00026 0.00006 -0.00020 2.11645 A8 2.12039 -0.00013 0.00007 0.00003 0.00010 2.12049 A9 2.04480 0.00004 0.00019 -0.00009 0.00010 2.04490 A10 2.11039 -0.00002 -0.00005 0.00003 -0.00001 2.11038 A11 2.09193 0.00001 0.00004 -0.00003 0.00000 2.09194 A12 2.08039 0.00001 0.00004 -0.00001 0.00004 2.08043 A13 2.14712 -0.00003 -0.00010 -0.00004 -0.00014 2.14699 A14 2.06808 0.00001 0.00004 0.00002 0.00007 2.06814 A15 2.06742 0.00001 0.00007 0.00001 0.00008 2.06751 A16 2.07229 -0.00001 0.00003 -0.00003 0.00000 2.07229 A17 2.09025 0.00001 0.00003 -0.00001 0.00002 2.09028 A18 2.12051 0.00001 -0.00006 0.00004 -0.00002 2.12049 A19 2.09847 -0.00001 -0.00003 -0.00005 -0.00008 2.09839 A20 2.12641 0.00001 -0.00016 0.00006 -0.00011 2.12630 A21 2.05611 0.00001 0.00022 0.00000 0.00022 2.05633 A22 2.07327 0.00004 -0.00003 0.00030 0.00027 2.07354 A23 1.80761 -0.00007 0.00044 -0.00027 0.00017 1.80778 A24 1.99235 0.00000 -0.00005 0.00027 0.00022 1.99257 A25 1.79246 0.00004 0.00000 -0.00063 -0.00063 1.79183 A26 1.99133 -0.00003 -0.00013 0.00024 0.00012 1.99145 A27 1.74695 0.00002 -0.00017 -0.00026 -0.00044 1.74652 A28 2.01712 -0.00001 -0.00049 0.00012 -0.00037 2.01675 A29 1.97681 -0.00012 -0.00004 -0.00035 -0.00039 1.97642 A30 2.28925 0.00013 0.00053 0.00023 0.00076 2.29001 A31 1.94441 0.00004 0.00000 0.00022 0.00021 1.94462 A32 1.88682 0.00001 0.00031 0.00002 0.00033 1.88715 A33 1.95716 -0.00002 0.00029 -0.00025 0.00004 1.95720 A34 1.88160 -0.00001 -0.00022 -0.00002 -0.00024 1.88136 A35 1.90174 -0.00002 -0.00024 0.00005 -0.00019 1.90155 A36 1.88978 0.00000 -0.00015 -0.00001 -0.00016 1.88962 A37 1.95553 -0.00001 -0.00013 -0.00006 -0.00019 1.95534 A38 1.90325 0.00000 0.00000 -0.00001 -0.00001 1.90324 A39 1.95482 0.00000 0.00017 -0.00002 0.00015 1.95496 A40 1.87564 0.00001 -0.00005 0.00004 -0.00001 1.87563 A41 1.90167 0.00000 -0.00006 0.00005 -0.00001 1.90166 A42 1.86929 0.00000 0.00007 0.00001 0.00008 1.86937 D1 1.46896 0.00001 0.00036 0.00024 0.00060 1.46956 D2 -1.61517 0.00002 0.00036 0.00025 0.00061 -1.61456 D3 -2.61034 0.00001 0.00050 0.00003 0.00053 -2.60981 D4 0.58872 0.00001 0.00050 0.00004 0.00054 0.58925 D5 -0.52365 0.00000 0.00012 0.00003 0.00015 -0.52350 D6 2.67540 0.00000 0.00013 0.00004 0.00016 2.67557 D7 1.23834 -0.00002 -0.00032 0.00071 0.00039 1.23873 D8 -2.98046 -0.00001 -0.00040 0.00082 0.00042 -2.98004 D9 -0.89846 -0.00001 -0.00021 0.00066 0.00045 -0.89801 D10 -1.00033 0.00000 -0.00039 0.00097 0.00058 -0.99975 D11 1.06405 0.00001 -0.00047 0.00108 0.00061 1.06466 D12 -3.13714 0.00001 -0.00028 0.00093 0.00064 -3.13649 D13 -3.05875 -0.00001 -0.00042 0.00085 0.00043 -3.05832 D14 -0.99436 0.00001 -0.00050 0.00096 0.00046 -0.99390 D15 1.08763 0.00000 -0.00031 0.00081 0.00050 1.08813 D16 0.93239 0.00002 0.00067 -0.00038 0.00029 0.93268 D17 3.00655 0.00001 0.00053 -0.00037 0.00016 3.00671 D18 -1.21079 0.00002 0.00072 -0.00038 0.00034 -1.21046 D19 3.13305 -0.00002 0.00057 -0.00048 0.00008 3.13314 D20 -1.07597 -0.00003 0.00043 -0.00048 -0.00005 -1.07602 D21 0.98987 -0.00002 0.00062 -0.00049 0.00013 0.99000 D22 -1.12127 0.00001 0.00099 -0.00034 0.00065 -1.12062 D23 0.95289 0.00001 0.00085 -0.00033 0.00052 0.95341 D24 3.01873 0.00001 0.00104 -0.00034 0.00069 3.01943 D25 3.11295 0.00002 0.00196 -0.00027 0.00170 3.11465 D26 0.00430 0.00002 0.00085 -0.00006 0.00079 0.00509 D27 -0.08371 0.00002 0.00196 -0.00027 0.00169 -0.08202 D28 3.09082 0.00001 0.00084 -0.00006 0.00078 3.09160 D29 -2.99051 -0.00004 -0.00094 -0.00037 -0.00131 -2.99182 D30 1.32050 -0.00006 -0.00123 0.00045 -0.00078 1.31972 D31 -0.56107 -0.00004 -0.00126 0.00080 -0.00045 -0.56153 D32 0.20628 -0.00003 -0.00093 -0.00037 -0.00129 0.20499 D33 -1.76590 -0.00006 -0.00122 0.00046 -0.00076 -1.76666 D34 2.63571 -0.00004 -0.00124 0.00080 -0.00043 2.63528 D35 -0.05088 0.00001 -0.00212 0.00066 -0.00146 -0.05234 D36 3.12723 -0.00001 -0.00241 0.00056 -0.00184 3.12539 D37 3.05798 0.00001 -0.00101 0.00045 -0.00055 3.05743 D38 -0.04709 0.00000 -0.00130 0.00036 -0.00094 -0.04803 D39 0.05842 -0.00001 0.00104 -0.00030 0.00074 0.05916 D40 -3.06559 -0.00002 0.00113 -0.00055 0.00058 -3.06501 D41 -3.11968 0.00001 0.00133 -0.00020 0.00113 -3.11855 D42 0.03950 0.00000 0.00142 -0.00046 0.00096 0.04046 D43 0.07214 -0.00003 0.00001 -0.00042 -0.00040 0.07174 D44 3.14101 -0.00001 0.00047 -0.00032 0.00015 3.14116 D45 -3.08736 -0.00001 -0.00008 -0.00016 -0.00023 -3.08759 D46 -0.01849 0.00000 0.00038 -0.00006 0.00032 -0.01817 D47 -0.20423 0.00004 -0.00004 0.00072 0.00068 -0.20355 D48 1.77618 0.00001 0.00049 0.00009 0.00058 1.77676 D49 -2.63405 0.00004 0.00023 -0.00046 -0.00022 -2.63427 D50 3.00721 0.00003 -0.00046 0.00063 0.00016 3.00737 D51 -1.29556 0.00000 0.00007 0.00000 0.00006 -1.29550 D52 0.57739 0.00003 -0.00019 -0.00056 -0.00074 0.57665 D53 1.10034 0.00003 -0.00085 -0.00018 -0.00104 1.09931 D54 -2.04072 0.00001 -0.00116 -0.00034 -0.00149 -2.04221 D55 -1.06755 -0.00001 -0.00101 -0.00012 -0.00113 -1.06868 D56 2.07458 -0.00003 -0.00131 -0.00027 -0.00159 2.07299 D57 -3.12219 0.00001 -0.00083 -0.00008 -0.00090 -3.12309 D58 0.01994 -0.00001 -0.00113 -0.00023 -0.00136 0.01858 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004354 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-1.016695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010830 0.143047 -0.017967 2 6 0 0.003518 0.047574 1.483062 3 6 0 1.141733 -0.315800 2.186523 4 6 0 1.135644 -0.371343 3.586044 5 6 0 0.005468 -0.006176 4.372277 6 6 0 -1.144668 0.349705 3.738605 7 6 0 -1.238786 0.267496 2.269152 8 7 0 -2.131086 -1.183909 2.028916 9 8 0 -1.615263 -2.185220 2.448924 10 8 0 -3.177251 -1.009541 1.460570 11 1 0 -1.923519 0.986877 1.827266 12 1 0 -2.036686 0.636723 4.288577 13 1 0 0.081244 -0.001003 5.454360 14 1 0 2.046000 -0.676023 4.097218 15 1 0 2.061665 -0.532820 1.651667 16 6 0 -0.234389 -1.259826 -0.658494 17 1 0 -1.267417 -1.590074 -0.513797 18 1 0 -0.057236 -1.178183 -1.734588 19 1 0 0.441218 -2.020255 -0.256549 20 6 0 -0.957778 1.189298 -0.596956 21 1 0 -0.806605 2.179301 -0.153090 22 1 0 -0.782323 1.281511 -1.672355 23 1 0 -2.004977 0.896459 -0.465303 24 1 0 1.037687 0.424613 -0.287674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504079 0.000000 3 C 2.519773 1.386518 0.000000 4 C 3.810341 2.424816 1.400637 0.000000 5 C 4.392783 2.889716 2.482839 1.424362 0.000000 6 C 3.935698 2.548939 2.842444 2.396457 1.360516 7 C 2.609203 1.486480 2.452332 2.789308 2.458902 8 N 3.246282 2.524093 3.389661 3.708967 3.382789 9 O 3.761723 2.922108 3.341350 3.485783 3.327806 10 O 3.698431 3.351908 4.434175 4.850360 4.428823 11 H 2.803327 2.171230 3.349896 3.781077 3.344283 12 H 4.793992 3.518586 3.927885 3.401974 2.142596 13 H 5.474675 3.972356 3.449999 2.177042 1.084745 14 H 4.663425 3.395458 2.144345 1.087602 2.165208 15 H 2.729542 2.145053 1.086022 2.150676 3.450656 16 C 1.561557 2.520348 3.298335 4.547801 5.190166 17 H 2.209857 2.878300 3.836601 4.905987 5.291757 18 H 2.167273 3.443754 4.190029 5.512085 6.218628 19 H 2.218565 2.737470 3.060145 4.238710 5.066796 20 C 1.538854 2.560097 3.797502 4.931075 5.200988 21 H 2.198360 2.806698 3.936411 4.925367 5.090650 22 H 2.159211 3.478045 4.598296 5.836204 6.230275 23 H 2.198003 2.924173 4.289934 5.280553 5.315903 24 H 1.098388 2.084986 2.584702 3.955861 4.792307 6 7 8 9 10 6 C 0.000000 7 C 1.474758 0.000000 8 N 2.499606 1.720608 0.000000 9 O 2.882808 2.487945 1.202125 0.000000 10 O 3.341913 2.458104 1.203279 2.190632 0.000000 11 H 2.160050 1.087029 2.189991 3.247104 2.385790 12 H 1.086529 2.202510 2.903392 3.394891 3.465357 13 H 2.137678 3.458341 4.245862 4.084310 5.252170 14 H 3.370621 3.875806 4.688696 4.289452 5.860503 15 H 3.926161 3.451778 4.259742 4.109240 5.264031 16 C 4.770082 3.451469 3.290196 3.524091 3.635039 17 H 4.675546 3.346071 2.715931 3.041860 2.807598 18 H 5.785568 4.417690 4.297074 4.576390 4.469001 19 H 4.908462 3.799392 3.541126 3.402340 4.130782 20 C 4.420061 3.023782 3.728802 4.593152 3.740905 21 H 4.313583 3.115932 4.222153 5.145236 4.288656 22 H 5.502549 4.095371 4.647242 5.449491 4.560682 23 H 4.325728 2.908589 3.250379 4.259266 2.952296 24 H 4.580307 3.427006 4.242058 4.619345 4.783184 11 12 13 14 15 11 H 0.000000 12 H 2.488667 0.000000 13 H 4.260375 2.500274 0.000000 14 H 4.865697 4.292814 2.481482 0.000000 15 H 4.268725 5.011747 4.320344 2.449790 0.000000 16 C 3.752311 5.596310 6.249099 5.306391 3.337251 17 H 3.542841 5.349130 6.321624 5.751146 4.109721 18 H 4.566980 6.594742 7.286007 6.219785 4.046351 19 H 4.356273 5.818738 6.068067 4.830897 2.911975 20 C 2.617343 5.033668 6.254183 5.876850 4.139931 21 H 2.567329 4.860149 6.081570 5.861343 4.340475 22 H 3.692761 6.125511 7.292506 6.717091 4.735946 23 H 2.295797 4.761076 6.340360 6.300771 4.802289 24 H 3.682099 5.517140 5.836684 4.631994 2.392959 16 17 18 19 20 16 C 0.000000 17 H 1.094143 0.000000 18 H 1.093631 1.767632 0.000000 19 H 1.093735 1.780637 1.772609 0.000000 20 C 2.554464 2.797802 2.776715 3.517712 0.000000 21 H 3.522848 3.814530 3.786210 4.382241 1.095434 22 H 2.790437 3.134258 2.565096 3.795157 1.093513 23 H 2.796760 2.594068 3.115913 3.812436 1.095314 24 H 2.143133 3.069788 2.421027 2.516768 2.159231 21 22 23 24 21 H 0.000000 22 H 1.764874 0.000000 23 H 1.783047 1.760716 0.000000 24 H 2.549207 2.442140 3.084152 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657829 -1.084737 0.085162 2 6 0 0.172918 -0.851133 0.137359 3 6 0 -0.712430 -1.702013 -0.506530 4 6 0 -2.095527 -1.496021 -0.426566 5 6 0 -2.681871 -0.459704 0.355134 6 6 0 -1.863923 0.413870 1.002308 7 6 0 -0.402635 0.338216 0.818395 8 7 0 -0.094066 1.623288 -0.283361 9 8 0 -0.632912 1.529147 -1.353822 10 8 0 0.635268 2.468616 0.165383 11 1 0 0.171003 0.681073 1.675728 12 1 0 -2.257089 1.223035 1.611583 13 1 0 -3.761427 -0.391619 0.436327 14 1 0 -2.753471 -2.178576 -0.959583 15 1 0 -0.335312 -2.558574 -1.057464 16 6 0 2.264494 -0.472226 -1.216854 17 1 0 2.265195 0.621338 -1.181282 18 1 0 3.303265 -0.804662 -1.297288 19 1 0 1.729833 -0.798093 -2.113628 20 6 0 2.425075 -0.603275 1.329188 21 1 0 2.008355 -1.016147 2.254313 22 1 0 3.463895 -0.937552 1.259322 23 1 0 2.442512 0.489386 1.403352 24 1 0 1.779283 -2.172584 -0.005916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272650 0.9033940 0.6925447 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.7574708410 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000219 -0.000007 0.000074 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.977438850 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015219 -0.000033419 0.000032171 2 6 -0.000090216 -0.000042570 0.000016380 3 6 0.000000391 0.000013025 0.000033467 4 6 -0.000018881 0.000008169 0.000015499 5 6 0.000050333 0.000005636 -0.000002054 6 6 -0.000057943 -0.000009553 -0.000121845 7 6 0.000242364 0.000263819 0.000080059 8 7 -0.000151224 -0.000306641 -0.000089544 9 8 0.000055970 0.000000708 0.000030927 10 8 0.000021419 0.000100817 -0.000010024 11 1 0.000009359 0.000025850 0.000013241 12 1 -0.000017184 -0.000035375 -0.000005212 13 1 -0.000008219 -0.000012996 0.000000210 14 1 0.000009114 0.000031769 0.000000719 15 1 -0.000002674 -0.000015891 0.000005146 16 6 -0.000045017 -0.000014711 -0.000002575 17 1 0.000012852 -0.000010762 0.000007883 18 1 0.000005129 0.000006567 0.000001425 19 1 0.000006537 0.000002205 0.000003675 20 6 -0.000003405 0.000050682 0.000005555 21 1 -0.000006582 -0.000004307 0.000000345 22 1 -0.000003472 -0.000004717 -0.000003432 23 1 -0.000003799 -0.000008251 -0.000001248 24 1 -0.000020076 -0.000010054 -0.000010766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306641 RMS 0.000066684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219805 RMS 0.000038599 Search for a local minimum. Step number 28 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 DE= -1.83D-06 DEPred=-1.02D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-03 DXNew= 1.9657D+00 2.3237D-02 Trust test= 1.80D+00 RLast= 7.75D-03 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00090 0.00243 0.00255 0.00274 0.00784 Eigenvalues --- 0.01493 0.01930 0.02000 0.02119 0.02142 Eigenvalues --- 0.02154 0.02203 0.03278 0.04055 0.04862 Eigenvalues --- 0.05159 0.05377 0.05556 0.05697 0.05721 Eigenvalues --- 0.06843 0.07641 0.07861 0.08492 0.15393 Eigenvalues --- 0.15500 0.15824 0.15938 0.15992 0.16021 Eigenvalues --- 0.16039 0.16094 0.16109 0.16237 0.17049 Eigenvalues --- 0.17631 0.18744 0.19396 0.22048 0.22580 Eigenvalues --- 0.24715 0.26233 0.28555 0.29145 0.29904 Eigenvalues --- 0.31137 0.33989 0.34064 0.34079 0.34187 Eigenvalues --- 0.34252 0.34352 0.34404 0.35014 0.35124 Eigenvalues --- 0.35147 0.35186 0.35441 0.41352 0.42209 Eigenvalues --- 0.45252 0.45897 0.46192 0.50733 0.80200 Eigenvalues --- 1.10318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.32614366D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.65295 -1.48254 -0.53567 0.56841 -0.20315 Iteration 1 RMS(Cart)= 0.00351347 RMS(Int)= 0.00001233 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84230 -0.00003 0.00025 0.00028 0.00053 2.84283 R2 2.95091 0.00001 -0.00068 0.00017 -0.00052 2.95040 R3 2.90801 0.00004 0.00009 0.00001 0.00009 2.90811 R4 2.07565 -0.00002 0.00006 -0.00006 -0.00001 2.07564 R5 2.62014 0.00002 -0.00009 0.00017 0.00008 2.62022 R6 2.80904 -0.00015 -0.00145 -0.00029 -0.00174 2.80731 R7 2.64682 0.00000 0.00012 0.00001 0.00013 2.64695 R8 2.05228 0.00000 -0.00002 0.00002 0.00000 2.05228 R9 2.69165 -0.00002 -0.00021 -0.00002 -0.00024 2.69142 R10 2.05527 0.00000 0.00000 -0.00002 -0.00002 2.05525 R11 2.57100 0.00003 0.00044 -0.00007 0.00037 2.57138 R12 2.04987 0.00000 0.00001 -0.00001 0.00000 2.04987 R13 2.78689 -0.00012 -0.00123 -0.00031 -0.00153 2.78535 R14 2.05324 0.00000 0.00000 -0.00004 -0.00003 2.05321 R15 3.25148 0.00022 0.00985 0.00282 0.01267 3.26415 R16 2.05419 0.00001 -0.00023 -0.00010 -0.00034 2.05385 R17 2.27169 0.00003 -0.00089 -0.00018 -0.00107 2.27062 R18 2.27387 0.00000 -0.00065 -0.00015 -0.00079 2.27307 R19 2.06763 -0.00001 0.00001 0.00003 0.00004 2.06767 R20 2.06666 0.00000 0.00003 0.00000 0.00003 2.06669 R21 2.06686 0.00000 0.00002 0.00004 0.00006 2.06692 R22 2.07007 0.00000 -0.00007 0.00004 -0.00003 2.07004 R23 2.06644 0.00000 0.00002 -0.00002 0.00000 2.06644 R24 2.06984 0.00001 0.00008 -0.00002 0.00005 2.06990 A1 1.93004 -0.00001 0.00010 0.00013 0.00023 1.93027 A2 1.99938 -0.00002 -0.00031 0.00006 -0.00025 1.99913 A3 1.83990 0.00002 -0.00022 0.00023 0.00000 1.83990 A4 1.93652 0.00002 0.00022 -0.00005 0.00017 1.93669 A5 1.85083 0.00000 0.00041 -0.00028 0.00013 1.85096 A6 1.89840 0.00000 -0.00016 -0.00012 -0.00028 1.89811 A7 2.11645 0.00011 0.00013 0.00006 0.00018 2.11663 A8 2.12049 -0.00013 -0.00009 0.00021 0.00011 2.12059 A9 2.04490 0.00001 -0.00007 -0.00027 -0.00033 2.04457 A10 2.11038 -0.00002 -0.00013 0.00000 -0.00013 2.11025 A11 2.09194 0.00001 0.00009 0.00005 0.00014 2.09208 A12 2.08043 0.00001 0.00004 -0.00005 0.00000 2.08043 A13 2.14699 -0.00001 -0.00023 0.00004 -0.00019 2.14680 A14 2.06814 0.00001 0.00014 -0.00005 0.00009 2.06824 A15 2.06751 0.00001 0.00008 0.00001 0.00010 2.06761 A16 2.07229 -0.00001 -0.00006 -0.00001 -0.00007 2.07222 A17 2.09028 0.00001 -0.00004 0.00008 0.00004 2.09032 A18 2.12049 0.00000 0.00010 -0.00008 0.00002 2.12051 A19 2.09839 -0.00001 -0.00033 -0.00017 -0.00050 2.09789 A20 2.12630 0.00001 0.00007 -0.00011 -0.00005 2.12626 A21 2.05633 -0.00001 0.00025 0.00026 0.00050 2.05684 A22 2.07354 0.00005 0.00066 0.00040 0.00101 2.07455 A23 1.80778 -0.00009 -0.00229 -0.00081 -0.00311 1.80467 A24 1.99257 0.00000 0.00201 0.00048 0.00244 1.99501 A25 1.79183 0.00004 -0.00190 -0.00055 -0.00245 1.78938 A26 1.99145 -0.00003 0.00127 0.00076 0.00198 1.99343 A27 1.74652 0.00001 -0.00133 -0.00102 -0.00232 1.74419 A28 2.01675 0.00000 0.00005 -0.00018 -0.00013 2.01662 A29 1.97642 -0.00012 -0.00171 -0.00068 -0.00239 1.97403 A30 2.29001 0.00012 0.00166 0.00086 0.00251 2.29253 A31 1.94462 0.00001 0.00046 -0.00035 0.00011 1.94473 A32 1.88715 -0.00001 0.00027 0.00016 0.00043 1.88758 A33 1.95720 -0.00001 -0.00030 0.00035 0.00005 1.95726 A34 1.88136 0.00000 -0.00034 0.00003 -0.00031 1.88105 A35 1.90155 0.00000 0.00005 -0.00013 -0.00008 1.90147 A36 1.88962 0.00001 -0.00017 -0.00007 -0.00023 1.88939 A37 1.95534 0.00001 -0.00013 0.00022 0.00010 1.95543 A38 1.90324 0.00000 0.00011 -0.00002 0.00009 1.90333 A39 1.95496 -0.00001 -0.00005 -0.00003 -0.00008 1.95489 A40 1.87563 0.00000 0.00010 -0.00002 0.00008 1.87571 A41 1.90166 0.00000 0.00000 -0.00005 -0.00004 1.90162 A42 1.86937 0.00000 -0.00003 -0.00012 -0.00014 1.86922 D1 1.46956 0.00001 -0.00058 -0.00078 -0.00136 1.46820 D2 -1.61456 0.00001 0.00026 -0.00071 -0.00045 -1.61501 D3 -2.60981 0.00001 -0.00045 -0.00069 -0.00114 -2.61094 D4 0.58925 0.00001 0.00039 -0.00061 -0.00023 0.58903 D5 -0.52350 0.00000 -0.00098 -0.00064 -0.00163 -0.52512 D6 2.67557 0.00001 -0.00015 -0.00057 -0.00072 2.67485 D7 1.23873 -0.00002 0.00084 -0.00164 -0.00080 1.23793 D8 -2.98004 -0.00001 0.00086 -0.00171 -0.00085 -2.98089 D9 -0.89801 -0.00002 0.00065 -0.00147 -0.00082 -0.89883 D10 -0.99975 0.00000 0.00100 -0.00178 -0.00078 -1.00053 D11 1.06466 0.00001 0.00103 -0.00185 -0.00083 1.06384 D12 -3.13649 0.00001 0.00082 -0.00162 -0.00080 -3.13729 D13 -3.05832 0.00000 0.00084 -0.00145 -0.00061 -3.05893 D14 -0.99390 0.00001 0.00087 -0.00153 -0.00066 -0.99456 D15 1.08813 0.00000 0.00066 -0.00129 -0.00063 1.08750 D16 0.93268 0.00000 -0.00088 -0.00022 -0.00109 0.93159 D17 3.00671 0.00001 -0.00075 -0.00012 -0.00087 3.00583 D18 -1.21046 0.00001 -0.00075 -0.00030 -0.00105 -1.21151 D19 3.13314 -0.00001 -0.00081 -0.00003 -0.00084 3.13230 D20 -1.07602 0.00000 -0.00069 0.00007 -0.00062 -1.07664 D21 0.99000 -0.00001 -0.00068 -0.00011 -0.00079 0.98920 D22 -1.12062 -0.00001 -0.00029 -0.00046 -0.00075 -1.12136 D23 0.95341 0.00000 -0.00017 -0.00036 -0.00053 0.95288 D24 3.01943 0.00000 -0.00016 -0.00054 -0.00070 3.01873 D25 3.11465 0.00001 0.00066 -0.00011 0.00055 3.11520 D26 0.00509 0.00001 0.00064 -0.00019 0.00045 0.00553 D27 -0.08202 0.00000 -0.00014 -0.00017 -0.00031 -0.08233 D28 3.09160 0.00000 -0.00017 -0.00025 -0.00041 3.09119 D29 -2.99182 -0.00003 0.00021 0.00006 0.00027 -2.99155 D30 1.31972 -0.00004 0.00387 0.00113 0.00499 1.32471 D31 -0.56153 -0.00001 0.00585 0.00258 0.00844 -0.55308 D32 0.20499 -0.00004 0.00100 0.00013 0.00112 0.20611 D33 -1.76666 -0.00005 0.00466 0.00119 0.00585 -1.76081 D34 2.63528 -0.00001 0.00665 0.00264 0.00930 2.64458 D35 -0.05234 0.00003 -0.00053 0.00053 0.00000 -0.05234 D36 3.12539 0.00002 -0.00040 0.00033 -0.00008 3.12531 D37 3.05743 0.00003 -0.00050 0.00061 0.00011 3.05754 D38 -0.04803 0.00002 -0.00038 0.00041 0.00003 -0.04800 D39 0.05916 -0.00002 0.00040 -0.00076 -0.00037 0.05880 D40 -3.06501 -0.00003 0.00045 -0.00050 -0.00005 -3.06506 D41 -3.11855 -0.00001 0.00027 -0.00056 -0.00029 -3.11884 D42 0.04046 -0.00002 0.00033 -0.00030 0.00002 0.04049 D43 0.07174 -0.00002 0.00037 0.00063 0.00100 0.07274 D44 3.14116 -0.00002 -0.00007 0.00042 0.00034 3.14150 D45 -3.08759 -0.00001 0.00031 0.00037 0.00068 -3.08691 D46 -0.01817 -0.00001 -0.00013 0.00016 0.00003 -0.01815 D47 -0.20355 0.00005 -0.00112 -0.00038 -0.00149 -0.20504 D48 1.77676 -0.00001 -0.00500 -0.00158 -0.00657 1.77019 D49 -2.63427 0.00001 -0.00705 -0.00278 -0.00984 -2.64412 D50 3.00737 0.00004 -0.00069 -0.00016 -0.00085 3.00653 D51 -1.29550 -0.00002 -0.00456 -0.00137 -0.00592 -1.30142 D52 0.57665 0.00001 -0.00662 -0.00256 -0.00920 0.56746 D53 1.09931 0.00002 -0.00095 -0.00012 -0.00105 1.09825 D54 -2.04221 0.00002 -0.00118 -0.00024 -0.00141 -2.04362 D55 -1.06868 -0.00001 0.00022 0.00004 0.00025 -1.06843 D56 2.07299 -0.00001 -0.00001 -0.00008 -0.00010 2.07289 D57 -3.12309 0.00000 -0.00004 -0.00024 -0.00029 -3.12338 D58 0.01858 0.00000 -0.00027 -0.00037 -0.00065 0.01793 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.016900 0.001800 NO RMS Displacement 0.003518 0.001200 NO Predicted change in Energy=-1.008125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010837 0.143888 -0.018439 2 6 0 0.003422 0.048790 1.482894 3 6 0 1.140711 -0.317197 2.186584 4 6 0 1.133996 -0.372892 3.586163 5 6 0 0.004302 -0.005314 4.371740 6 6 0 -1.144699 0.353584 3.737286 7 6 0 -1.237669 0.270679 2.268613 8 7 0 -2.128106 -1.190323 2.031547 9 8 0 -1.608444 -2.188091 2.453632 10 8 0 -3.174482 -1.018484 1.463710 11 1 0 -1.926673 0.984355 1.824557 12 1 0 -2.036275 0.642858 4.286758 13 1 0 0.079448 -0.000401 5.453866 14 1 0 2.043420 -0.679686 4.097708 15 1 0 2.060332 -0.536274 1.652033 16 6 0 -0.235864 -1.258487 -0.658819 17 1 0 -1.269045 -1.588051 -0.513505 18 1 0 -0.059529 -1.177327 -1.735099 19 1 0 0.439433 -2.019534 -0.257443 20 6 0 -0.956535 1.191403 -0.597343 21 1 0 -0.804792 2.181022 -0.152852 22 1 0 -0.780619 1.284017 -1.672632 23 1 0 -2.004072 0.899371 -0.466366 24 1 0 1.037928 0.424524 -0.288205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504360 0.000000 3 C 2.520186 1.386561 0.000000 4 C 3.810736 2.424821 1.400704 0.000000 5 C 4.392718 2.889353 2.482661 1.424238 0.000000 6 C 3.935061 2.548208 2.842133 2.396467 1.360714 7 C 2.608726 1.485562 2.451329 2.788354 2.458009 8 N 3.249252 2.525833 3.386967 3.704907 3.380520 9 O 3.764483 2.923026 3.336078 3.478298 3.323342 10 O 3.700558 3.352389 4.431166 4.846089 4.425813 11 H 2.803027 2.171930 3.351707 3.783261 3.346079 12 H 4.793158 3.517802 3.927554 3.401941 2.142733 13 H 5.474637 3.972005 3.449895 2.176956 1.084744 14 H 4.663940 3.395516 2.144454 1.087591 2.165150 15 H 2.730114 2.145177 1.086021 2.150733 3.450505 16 C 1.561283 2.520549 3.298076 4.547601 5.189860 17 H 2.209707 2.878200 3.835684 4.904947 5.290755 18 H 2.167368 3.444242 4.190464 5.512481 6.218615 19 H 2.218381 2.738037 3.059904 4.238769 5.067126 20 C 1.538903 2.560169 3.797967 4.931436 5.200685 21 H 2.198461 2.806294 3.936881 4.925608 5.089856 22 H 2.159317 3.478196 4.598797 5.836611 6.230001 23 H 2.198011 2.924574 4.290436 5.281015 5.315947 24 H 1.098384 2.085227 2.585594 3.956746 4.792519 6 7 8 9 10 6 C 0.000000 7 C 1.473946 0.000000 8 N 2.502056 1.727311 0.000000 9 O 2.884951 2.493443 1.201560 0.000000 10 O 3.342415 2.461921 1.202859 2.190982 0.000000 11 H 2.160529 1.086851 2.193773 3.249833 2.387174 12 H 1.086512 2.202089 2.907742 3.399657 3.467733 13 H 2.137870 3.457473 4.242815 4.078771 5.248419 14 H 3.370705 3.874833 4.683098 4.279531 5.854847 15 H 3.925856 3.450819 4.256151 4.102558 5.260348 16 C 4.769748 3.451351 3.289877 3.526400 3.632933 17 H 4.674894 3.346050 2.715412 3.046169 2.804367 18 H 5.785177 4.417516 4.297301 4.578892 4.467722 19 H 4.909076 3.799830 3.538266 3.401785 4.126118 20 C 4.418863 3.023321 3.735807 4.599393 3.748443 21 H 4.311408 3.114528 4.229506 5.150608 4.297155 22 H 5.501406 4.095017 4.653925 5.455904 4.568230 23 H 4.325170 2.909079 3.259106 4.267942 2.961962 24 H 4.579680 3.426271 4.244143 4.620251 4.784963 11 12 13 14 15 11 H 0.000000 12 H 2.488185 0.000000 13 H 4.262176 2.500441 0.000000 14 H 4.868047 4.292875 2.481488 0.000000 15 H 4.270630 5.011419 4.320301 2.449935 0.000000 16 C 3.749177 5.596010 6.248770 5.306101 3.336787 17 H 3.537836 5.348657 6.320490 5.749856 4.108594 18 H 4.564016 6.594191 7.285993 6.220264 4.046902 19 H 4.353910 5.819556 6.068406 4.830664 2.910923 20 C 2.617181 5.032016 6.253862 5.877432 4.140777 21 H 2.569197 4.857225 6.080771 5.862016 4.341686 22 H 3.692366 6.123895 7.292217 6.717750 4.736861 23 H 2.293805 4.760150 6.340331 6.301301 4.802923 24 H 3.683210 5.516220 5.837006 4.633199 2.394361 16 17 18 19 20 16 C 0.000000 17 H 1.094163 0.000000 18 H 1.093645 1.767460 0.000000 19 H 1.093766 1.780630 1.772496 0.000000 20 C 2.554428 2.798224 2.776686 3.517723 0.000000 21 H 3.522769 3.814645 3.786480 4.382204 1.095420 22 H 2.790860 3.135428 2.565558 3.795357 1.093513 23 H 2.796417 2.594178 3.115061 3.812398 1.095342 24 H 2.142995 3.069747 2.421536 2.516459 2.159062 21 22 23 24 21 H 0.000000 22 H 1.764918 0.000000 23 H 1.783030 1.760644 0.000000 24 H 2.549357 2.441819 3.083989 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661535 -1.081280 0.082137 2 6 0 0.175864 -0.851179 0.136292 3 6 0 -0.708096 -1.699938 -0.512379 4 6 0 -2.091581 -1.496689 -0.430954 5 6 0 -2.679177 -0.465856 0.356806 6 6 0 -1.862134 0.405033 1.009136 7 6 0 -0.401747 0.332575 0.823306 8 7 0 -0.100436 1.624188 -0.283290 9 8 0 -0.642052 1.528194 -1.351552 10 8 0 0.626635 2.470634 0.165893 11 1 0 0.174061 0.679247 1.677419 12 1 0 -2.256285 1.209882 1.623443 13 1 0 -3.758805 -0.399799 0.438720 14 1 0 -2.748577 -2.177160 -0.967768 15 1 0 -0.329677 -2.552641 -1.068382 16 6 0 2.266307 -0.461487 -1.216982 17 1 0 2.264026 0.631932 -1.176717 18 1 0 3.306064 -0.790404 -1.299312 19 1 0 1.732525 -0.784889 -2.115209 20 6 0 2.428087 -0.604159 1.328322 21 1 0 2.012015 -1.021619 2.251661 22 1 0 3.467460 -0.936407 1.256998 23 1 0 2.443873 0.488222 1.407226 24 1 0 1.785357 -2.168430 -0.013879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270289 0.9029095 0.6928370 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.6906121101 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001217 -0.000355 -0.001310 Ang= -0.21 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.977440267 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021536 0.000044299 0.000060672 2 6 -0.000068155 -0.000012665 -0.000083854 3 6 0.000013967 -0.000000783 0.000063313 4 6 -0.000000864 -0.000005366 -0.000014760 5 6 0.000038721 0.000004894 -0.000006943 6 6 -0.000072643 -0.000013192 -0.000078140 7 6 0.000138801 0.000094318 0.000079261 8 7 -0.000041290 0.000002241 -0.000002563 9 8 0.000000886 -0.000077995 0.000015607 10 8 0.000009350 0.000011367 -0.000012063 11 1 -0.000005554 0.000001108 -0.000011851 12 1 -0.000009793 -0.000013394 -0.000004471 13 1 -0.000010289 -0.000011946 0.000000974 14 1 0.000012302 0.000038228 -0.000001134 15 1 -0.000002171 -0.000016995 0.000000821 16 6 -0.000030407 -0.000050717 -0.000037171 17 1 0.000007623 -0.000005097 0.000012040 18 1 0.000009114 0.000016298 0.000006507 19 1 0.000002128 0.000012201 0.000010188 20 6 0.000008197 0.000000280 0.000011909 21 1 -0.000006969 -0.000004554 0.000000978 22 1 -0.000000337 -0.000002956 -0.000004241 23 1 -0.000005530 0.000001851 -0.000003466 24 1 -0.000008623 -0.000011424 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138801 RMS 0.000034824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082629 RMS 0.000019828 Search for a local minimum. Step number 29 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 DE= -1.42D-06 DEPred=-1.01D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 1.9657D+00 8.0443D-02 Trust test= 1.41D+00 RLast= 2.68D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00101 0.00244 0.00255 0.00275 0.00757 Eigenvalues --- 0.01566 0.01708 0.02095 0.02106 0.02143 Eigenvalues --- 0.02153 0.02163 0.02269 0.04060 0.04801 Eigenvalues --- 0.05162 0.05358 0.05527 0.05677 0.05696 Eigenvalues --- 0.06877 0.07476 0.07771 0.08316 0.14746 Eigenvalues --- 0.15643 0.15818 0.15942 0.15993 0.16020 Eigenvalues --- 0.16053 0.16085 0.16127 0.16229 0.16898 Eigenvalues --- 0.17081 0.18753 0.19510 0.22043 0.22600 Eigenvalues --- 0.25006 0.25692 0.28945 0.29030 0.29208 Eigenvalues --- 0.30736 0.33961 0.34064 0.34078 0.34187 Eigenvalues --- 0.34230 0.34344 0.34409 0.35004 0.35071 Eigenvalues --- 0.35147 0.35185 0.35340 0.40637 0.42290 Eigenvalues --- 0.44852 0.45932 0.46166 0.50164 0.79847 Eigenvalues --- 1.09564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.36247421D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31465 0.00620 -0.70972 0.49390 -0.10503 Iteration 1 RMS(Cart)= 0.00093110 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84283 -0.00006 0.00006 -0.00021 -0.00015 2.84268 R2 2.95040 0.00003 -0.00002 0.00007 0.00005 2.95045 R3 2.90811 0.00000 0.00013 -0.00007 0.00005 2.90816 R4 2.07564 -0.00001 -0.00002 -0.00002 -0.00004 2.07560 R5 2.62022 0.00003 0.00006 0.00006 0.00012 2.62034 R6 2.80731 -0.00005 -0.00017 -0.00023 -0.00040 2.80691 R7 2.64695 -0.00003 -0.00002 -0.00004 -0.00005 2.64689 R8 2.05228 0.00000 0.00000 0.00001 0.00001 2.05229 R9 2.69142 0.00000 -0.00006 0.00000 -0.00005 2.69136 R10 2.05525 0.00000 0.00000 0.00000 0.00000 2.05524 R11 2.57138 0.00003 0.00006 0.00009 0.00014 2.57152 R12 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R13 2.78535 -0.00008 -0.00033 -0.00018 -0.00051 2.78484 R14 2.05321 0.00000 0.00000 0.00000 0.00001 2.05322 R15 3.26415 0.00007 0.00184 0.00047 0.00231 3.26645 R16 2.05385 0.00001 0.00001 0.00002 0.00003 2.05388 R17 2.27062 0.00007 -0.00006 -0.00004 -0.00010 2.27052 R18 2.27307 0.00000 -0.00002 -0.00009 -0.00011 2.27296 R19 2.06767 0.00000 -0.00001 -0.00001 -0.00002 2.06765 R20 2.06669 0.00000 0.00001 -0.00002 -0.00001 2.06668 R21 2.06692 0.00000 0.00001 -0.00001 0.00000 2.06691 R22 2.07004 0.00000 -0.00002 0.00000 -0.00002 2.07003 R23 2.06644 0.00000 0.00000 0.00001 0.00001 2.06645 R24 2.06990 0.00000 0.00001 0.00000 0.00001 2.06990 A1 1.93027 0.00001 0.00016 -0.00009 0.00008 1.93034 A2 1.99913 -0.00001 -0.00013 0.00000 -0.00013 1.99899 A3 1.83990 0.00001 0.00015 -0.00007 0.00007 1.83997 A4 1.93669 0.00000 -0.00003 0.00005 0.00001 1.93670 A5 1.85096 0.00000 -0.00011 0.00008 -0.00003 1.85093 A6 1.89811 0.00001 -0.00003 0.00004 0.00001 1.89812 A7 2.11663 0.00005 0.00009 0.00006 0.00016 2.11679 A8 2.12059 -0.00004 0.00005 -0.00009 -0.00004 2.12055 A9 2.04457 -0.00001 -0.00013 0.00006 -0.00008 2.04449 A10 2.11025 0.00000 0.00006 -0.00004 0.00002 2.11026 A11 2.09208 0.00000 -0.00003 0.00002 -0.00001 2.09207 A12 2.08043 0.00000 -0.00003 0.00001 -0.00002 2.08040 A13 2.14680 -0.00001 0.00003 -0.00005 -0.00001 2.14678 A14 2.06824 0.00000 -0.00001 -0.00002 -0.00003 2.06821 A15 2.06761 0.00001 -0.00001 0.00005 0.00004 2.06765 A16 2.07222 0.00000 -0.00003 0.00006 0.00003 2.07224 A17 2.09032 0.00000 0.00000 0.00002 0.00002 2.09034 A18 2.12051 -0.00001 0.00003 -0.00008 -0.00005 2.12046 A19 2.09789 -0.00001 0.00002 -0.00008 -0.00005 2.09784 A20 2.12626 0.00001 0.00004 -0.00001 0.00003 2.12628 A21 2.05684 0.00000 -0.00005 0.00009 0.00005 2.05688 A22 2.07455 0.00004 0.00033 0.00011 0.00044 2.07499 A23 1.80467 0.00000 -0.00038 0.00002 -0.00036 1.80431 A24 1.99501 -0.00002 0.00008 0.00009 0.00017 1.99518 A25 1.78938 -0.00001 -0.00009 -0.00024 -0.00032 1.78906 A26 1.99343 0.00000 0.00007 0.00012 0.00019 1.99362 A27 1.74419 -0.00001 -0.00026 -0.00026 -0.00052 1.74367 A28 2.01662 0.00007 0.00000 0.00010 0.00010 2.01672 A29 1.97403 -0.00005 -0.00028 -0.00004 -0.00033 1.97371 A30 2.29253 -0.00002 0.00029 -0.00006 0.00023 2.29275 A31 1.94473 0.00001 0.00009 0.00004 0.00012 1.94485 A32 1.88758 -0.00002 -0.00004 -0.00006 -0.00010 1.88748 A33 1.95726 -0.00002 -0.00014 -0.00003 -0.00017 1.95709 A34 1.88105 0.00001 0.00005 0.00005 0.00010 1.88116 A35 1.90147 0.00000 0.00008 -0.00007 0.00001 1.90148 A36 1.88939 0.00002 -0.00004 0.00008 0.00004 1.88943 A37 1.95543 0.00000 0.00001 -0.00001 0.00001 1.95544 A38 1.90333 0.00000 -0.00002 0.00003 0.00000 1.90333 A39 1.95489 0.00001 -0.00006 0.00005 -0.00001 1.95487 A40 1.87571 0.00000 0.00004 -0.00001 0.00003 1.87574 A41 1.90162 -0.00001 0.00008 -0.00012 -0.00004 1.90158 A42 1.86922 0.00000 -0.00005 0.00006 0.00001 1.86923 D1 1.46820 0.00001 0.00070 0.00035 0.00104 1.46924 D2 -1.61501 0.00000 0.00049 -0.00033 0.00016 -1.61485 D3 -2.61094 0.00000 0.00068 0.00033 0.00101 -2.60993 D4 0.58903 0.00000 0.00048 -0.00034 0.00014 0.58917 D5 -0.52512 0.00001 0.00067 0.00033 0.00100 -0.52412 D6 2.67485 0.00000 0.00046 -0.00034 0.00012 2.67497 D7 1.23793 -0.00001 -0.00052 0.00041 -0.00011 1.23782 D8 -2.98089 0.00000 -0.00043 0.00046 0.00003 -2.98086 D9 -0.89883 -0.00001 -0.00059 0.00050 -0.00009 -0.89892 D10 -1.00053 0.00000 -0.00045 0.00044 0.00000 -1.00054 D11 1.06384 0.00001 -0.00036 0.00049 0.00013 1.06397 D12 -3.13729 0.00000 -0.00051 0.00053 0.00002 -3.13727 D13 -3.05893 0.00000 -0.00033 0.00033 -0.00001 -3.05893 D14 -0.99456 0.00000 -0.00024 0.00037 0.00013 -0.99443 D15 1.08750 0.00000 -0.00040 0.00041 0.00001 1.08751 D16 0.93159 0.00000 -0.00070 0.00056 -0.00014 0.93145 D17 3.00583 0.00000 -0.00065 0.00056 -0.00009 3.00574 D18 -1.21151 0.00000 -0.00076 0.00068 -0.00009 -1.21159 D19 3.13230 0.00000 -0.00061 0.00048 -0.00013 3.13217 D20 -1.07664 0.00000 -0.00056 0.00048 -0.00009 -1.07673 D21 0.98920 0.00000 -0.00068 0.00060 -0.00008 0.98912 D22 -1.12136 0.00000 -0.00078 0.00062 -0.00015 -1.12152 D23 0.95288 0.00000 -0.00073 0.00062 -0.00011 0.95277 D24 3.01873 0.00000 -0.00084 0.00074 -0.00010 3.01863 D25 3.11520 0.00000 -0.00036 -0.00046 -0.00082 3.11438 D26 0.00553 0.00000 -0.00026 -0.00025 -0.00050 0.00503 D27 -0.08233 0.00000 -0.00016 0.00018 0.00002 -0.08230 D28 3.09119 0.00000 -0.00006 0.00039 0.00034 3.09153 D29 -2.99155 -0.00001 -0.00093 0.00033 -0.00060 -2.99215 D30 1.32471 -0.00001 -0.00072 0.00056 -0.00016 1.32455 D31 -0.55308 0.00001 -0.00024 0.00081 0.00057 -0.55251 D32 0.20611 -0.00002 -0.00113 -0.00031 -0.00145 0.20467 D33 -1.76081 -0.00002 -0.00092 -0.00009 -0.00101 -1.76182 D34 2.64458 0.00000 -0.00044 0.00016 -0.00028 2.64430 D35 -0.05234 0.00002 0.00119 0.00010 0.00129 -0.05105 D36 3.12531 0.00002 0.00085 0.00057 0.00142 3.12673 D37 3.05754 0.00002 0.00109 -0.00011 0.00098 3.05852 D38 -0.04800 0.00002 0.00075 0.00036 0.00111 -0.04689 D39 0.05880 -0.00002 -0.00078 -0.00023 -0.00101 0.05779 D40 -3.06506 -0.00002 -0.00101 -0.00012 -0.00114 -3.06620 D41 -3.11884 -0.00002 -0.00044 -0.00070 -0.00114 -3.11998 D42 0.04049 -0.00002 -0.00067 -0.00059 -0.00127 0.03922 D43 0.07274 -0.00001 -0.00062 0.00006 -0.00056 0.07218 D44 3.14150 0.00000 -0.00033 0.00013 -0.00020 3.14130 D45 -3.08691 -0.00001 -0.00038 -0.00005 -0.00043 -3.08734 D46 -0.01815 0.00000 -0.00009 0.00003 -0.00007 -0.01822 D47 -0.20504 0.00002 0.00154 0.00021 0.00174 -0.20330 D48 1.77019 0.00003 0.00117 0.00012 0.00129 1.77148 D49 -2.64412 0.00001 0.00084 -0.00026 0.00058 -2.64354 D50 3.00653 0.00001 0.00126 0.00014 0.00140 3.00793 D51 -1.30142 0.00002 0.00089 0.00005 0.00094 -1.30048 D52 0.56746 0.00000 0.00057 -0.00033 0.00024 0.56769 D53 1.09825 0.00002 0.00129 -0.00008 0.00121 1.09946 D54 -2.04362 0.00003 0.00127 -0.00007 0.00120 -2.04241 D55 -1.06843 -0.00001 0.00111 -0.00011 0.00101 -1.06742 D56 2.07289 -0.00001 0.00110 -0.00009 0.00100 2.07389 D57 -3.12338 0.00000 0.00115 -0.00007 0.00109 -3.12229 D58 0.01793 0.00001 0.00114 -0.00006 0.00108 0.01902 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005382 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-2.865744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010861 0.143523 -0.018340 2 6 0 0.003603 0.048420 1.482914 3 6 0 1.141058 -0.317030 2.186738 4 6 0 1.134564 -0.371741 3.586329 5 6 0 0.004474 -0.005120 4.371731 6 6 0 -1.144781 0.352959 3.737113 7 6 0 -1.237151 0.270777 2.268634 8 7 0 -2.128497 -1.191007 2.030905 9 8 0 -1.609783 -2.188847 2.453830 10 8 0 -3.174061 -1.018593 1.461876 11 1 0 -1.926288 0.984294 1.824496 12 1 0 -2.036735 0.641315 4.286462 13 1 0 0.079376 -0.000349 5.453875 14 1 0 2.044502 -0.676838 4.097972 15 1 0 2.060696 -0.536157 1.652227 16 6 0 -0.236719 -1.258682 -0.658819 17 1 0 -1.270001 -1.587834 -0.513372 18 1 0 -0.060427 -1.177432 -1.735092 19 1 0 0.438337 -2.019997 -0.257550 20 6 0 -0.956104 1.191633 -0.596921 21 1 0 -0.803833 2.181090 -0.152268 22 1 0 -0.780325 1.284338 -1.672230 23 1 0 -2.003764 0.900093 -0.465804 24 1 0 1.038021 0.423617 -0.288317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504281 0.000000 3 C 2.520283 1.386624 0.000000 4 C 3.810754 2.424864 1.400675 0.000000 5 C 4.392592 2.889314 2.482601 1.424209 0.000000 6 C 3.934819 2.548125 2.842113 2.396527 1.360790 7 C 2.608444 1.485351 2.451143 2.788222 2.457798 8 N 3.249189 2.526326 3.387936 3.706496 3.381621 9 O 3.765377 2.924218 3.337988 3.480786 3.324581 10 O 3.699363 3.352090 4.431464 4.847265 4.426904 11 H 2.802765 2.171870 3.351608 3.783082 3.345922 12 H 4.792888 3.517725 3.927549 3.402001 2.142822 13 H 5.474535 3.971983 3.449875 2.176943 1.084743 14 H 4.663980 3.395555 2.144408 1.087588 2.165147 15 H 2.730308 2.145234 1.086026 2.150698 3.450471 16 C 1.561309 2.520573 3.298814 4.548446 5.189993 17 H 2.209810 2.878290 3.836502 4.905952 5.290889 18 H 2.167312 3.444180 4.191016 5.513136 6.218667 19 H 2.218282 2.737984 3.060794 4.239916 5.067367 20 C 1.538932 2.560017 3.797751 4.930985 5.200234 21 H 2.198486 2.806074 3.936261 4.924574 5.089149 22 H 2.159349 3.478070 4.598666 5.836253 6.229614 23 H 2.198030 2.924444 4.290370 5.280762 5.315466 24 H 1.098361 2.085198 2.585551 3.956614 4.792503 6 7 8 9 10 6 C 0.000000 7 C 1.473674 0.000000 8 N 2.502534 1.728533 0.000000 9 O 2.885104 2.494575 1.201506 0.000000 10 O 3.343028 2.462713 1.202799 2.190990 0.000000 11 H 2.160426 1.086865 2.194408 3.250394 2.387464 12 H 1.086516 2.201878 2.907467 3.398625 3.468010 13 H 2.137910 3.457240 4.243713 4.079590 5.249546 14 H 3.370790 3.874751 4.685195 4.282893 5.856552 15 H 3.925858 3.450636 4.256943 4.104432 5.260386 16 C 4.769296 3.451100 3.289075 3.526910 3.630836 17 H 4.674289 3.345903 2.714374 3.046465 2.801978 18 H 5.784717 4.417218 4.296490 4.579359 4.465485 19 H 4.908617 3.799541 3.537356 3.402188 4.124155 20 C 4.418464 3.022974 3.735900 4.600220 3.747410 21 H 4.311100 3.114133 4.229895 5.151470 4.296675 22 H 5.501026 4.094680 4.653828 5.456683 4.566847 23 H 4.324548 2.908760 3.259112 4.268610 2.960895 24 H 4.579705 3.426042 4.244129 4.621169 4.783804 11 12 13 14 15 11 H 0.000000 12 H 2.488195 0.000000 13 H 4.261995 2.500502 0.000000 14 H 4.867774 4.292965 2.481497 0.000000 15 H 4.270538 5.011445 4.320329 2.449841 0.000000 16 C 3.748658 5.595163 6.248867 5.307501 3.337828 17 H 3.537256 5.347466 6.320519 5.751551 4.109670 18 H 4.563460 6.593387 7.286036 6.221411 4.047756 19 H 4.353404 5.818644 6.068625 4.832640 2.912229 20 C 2.616774 5.031705 6.253413 5.876805 4.140653 21 H 2.569012 4.857291 6.080096 5.860486 4.341101 22 H 3.691931 6.123566 7.291837 6.717224 4.736836 23 H 2.293156 4.759421 6.339784 6.301049 4.802989 24 H 3.683133 5.516351 5.837081 4.632875 2.394314 16 17 18 19 20 16 C 0.000000 17 H 1.094152 0.000000 18 H 1.093638 1.767513 0.000000 19 H 1.093763 1.780626 1.772516 0.000000 20 C 2.554484 2.798384 2.776714 3.517699 0.000000 21 H 3.522817 3.814773 3.786510 4.382145 1.095412 22 H 2.790961 3.135620 2.565642 3.795404 1.093518 23 H 2.796428 2.594311 3.115086 3.812368 1.095345 24 H 2.142981 3.069781 2.421385 2.516311 2.159078 21 22 23 24 21 H 0.000000 22 H 1.764937 0.000000 23 H 1.783001 1.760657 0.000000 24 H 2.549440 2.441811 3.083989 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660548 -1.082391 0.081253 2 6 0 0.175081 -0.851476 0.135391 3 6 0 -0.709535 -1.699493 -0.513491 4 6 0 -2.092888 -1.495900 -0.431177 5 6 0 -2.679660 -0.464561 0.356484 6 6 0 -1.861916 0.405802 1.008796 7 6 0 -0.401812 0.331708 0.823532 8 7 0 -0.098781 1.624930 -0.282621 9 8 0 -0.641065 1.531080 -1.350673 10 8 0 0.629907 2.469461 0.167387 11 1 0 0.174256 0.677549 1.677824 12 1 0 -2.255433 1.211125 1.622893 13 1 0 -3.759235 -0.397553 0.438306 14 1 0 -2.750398 -2.176580 -0.967090 15 1 0 -0.331694 -2.552049 -1.070121 16 6 0 2.266082 -0.461332 -1.216939 17 1 0 2.264441 0.632032 -1.175461 18 1 0 3.305626 -0.790885 -1.299320 19 1 0 1.732283 -0.783431 -2.115621 20 6 0 2.426970 -0.607216 1.328297 21 1 0 2.010292 -1.025468 2.250995 22 1 0 3.466167 -0.940024 1.256947 23 1 0 2.443392 0.485065 1.408495 24 1 0 1.783812 -2.169465 -0.016079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268100 0.9029255 0.6927187 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.6603092630 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.62D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000358 0.000032 0.000380 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.977440655 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003723 0.000031980 0.000020069 2 6 -0.000013450 0.000017282 -0.000014677 3 6 0.000003279 -0.000012240 0.000016511 4 6 0.000001653 0.000012529 -0.000005669 5 6 -0.000008918 -0.000002923 -0.000005790 6 6 0.000000335 -0.000002218 0.000001442 7 6 0.000016941 -0.000000366 0.000013797 8 7 -0.000027270 0.000017328 0.000003675 9 8 0.000020123 -0.000018817 0.000008909 10 8 0.000005509 0.000012999 -0.000006719 11 1 -0.000006121 -0.000017549 -0.000006240 12 1 0.000001709 -0.000000007 -0.000000478 13 1 -0.000006195 -0.000005180 0.000000716 14 1 0.000000343 0.000009081 0.000001529 15 1 -0.000002960 -0.000004247 0.000000595 16 6 0.000000088 -0.000027694 -0.000022655 17 1 0.000004388 0.000002341 0.000004573 18 1 0.000003606 0.000003940 0.000002307 19 1 0.000002343 0.000002378 0.000002414 20 6 0.000009358 -0.000010297 0.000000692 21 1 -0.000002195 0.000001020 0.000000654 22 1 -0.000001259 -0.000001595 -0.000000631 23 1 -0.000001865 -0.000000387 -0.000007668 24 1 -0.000003164 -0.000007360 -0.000007356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031980 RMS 0.000010431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026924 RMS 0.000005949 Search for a local minimum. Step number 30 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 DE= -3.88D-07 DEPred=-2.87D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.48D-03 DXMaxT set to 1.17D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 0 -1 1 0 -1 1 0 0 Eigenvalues --- 0.00083 0.00250 0.00258 0.00273 0.00775 Eigenvalues --- 0.01371 0.01657 0.01959 0.02121 0.02127 Eigenvalues --- 0.02156 0.02211 0.02300 0.04051 0.04783 Eigenvalues --- 0.05165 0.05349 0.05554 0.05650 0.05694 Eigenvalues --- 0.06874 0.07484 0.07843 0.08484 0.14853 Eigenvalues --- 0.15799 0.15900 0.15949 0.15990 0.16004 Eigenvalues --- 0.16041 0.16070 0.16132 0.16194 0.17006 Eigenvalues --- 0.17854 0.18767 0.19554 0.22073 0.22677 Eigenvalues --- 0.25153 0.25966 0.28306 0.29131 0.29812 Eigenvalues --- 0.31081 0.33927 0.34057 0.34076 0.34186 Eigenvalues --- 0.34222 0.34332 0.34407 0.35015 0.35117 Eigenvalues --- 0.35153 0.35186 0.35335 0.41045 0.42526 Eigenvalues --- 0.44799 0.45891 0.46210 0.49591 0.78998 Eigenvalues --- 1.08754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.91345576D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00402 0.05275 -0.11196 0.02743 0.02776 Iteration 1 RMS(Cart)= 0.00024518 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84268 0.00001 -0.00002 0.00003 0.00001 2.84269 R2 2.95045 0.00002 0.00003 0.00005 0.00008 2.95052 R3 2.90816 -0.00001 0.00002 -0.00003 -0.00002 2.90814 R4 2.07560 0.00000 -0.00001 0.00000 -0.00001 2.07559 R5 2.62034 0.00001 0.00002 0.00001 0.00003 2.62037 R6 2.80691 0.00000 -0.00002 0.00000 -0.00002 2.80689 R7 2.64689 -0.00001 -0.00001 -0.00001 -0.00002 2.64687 R8 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R9 2.69136 0.00000 0.00000 -0.00001 0.00000 2.69136 R10 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R11 2.57152 -0.00001 0.00000 -0.00001 -0.00002 2.57150 R12 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R13 2.78484 0.00000 -0.00005 0.00000 -0.00005 2.78479 R14 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05321 R15 3.26645 -0.00001 0.00016 0.00018 0.00034 3.26680 R16 2.05388 -0.00001 -0.00001 -0.00001 -0.00002 2.05385 R17 2.27052 0.00003 -0.00001 0.00001 0.00000 2.27052 R18 2.27296 0.00000 0.00001 -0.00001 0.00000 2.27296 R19 2.06765 0.00000 -0.00001 0.00000 -0.00001 2.06764 R20 2.06668 0.00000 0.00000 -0.00001 -0.00001 2.06667 R21 2.06691 0.00000 0.00000 0.00000 0.00000 2.06691 R22 2.07003 0.00000 0.00000 0.00001 0.00000 2.07003 R23 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R24 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A1 1.93034 0.00000 0.00003 -0.00002 0.00002 1.93036 A2 1.99899 0.00000 -0.00001 0.00008 0.00007 1.99907 A3 1.83997 0.00000 0.00002 0.00001 0.00004 1.84001 A4 1.93670 -0.00001 0.00000 -0.00003 -0.00003 1.93667 A5 1.85093 0.00000 -0.00005 -0.00005 -0.00010 1.85083 A6 1.89812 0.00000 0.00000 -0.00001 -0.00001 1.89812 A7 2.11679 -0.00001 0.00004 -0.00006 -0.00002 2.11677 A8 2.12055 0.00002 -0.00001 0.00009 0.00008 2.12063 A9 2.04449 -0.00001 -0.00003 -0.00004 -0.00006 2.04443 A10 2.11026 0.00000 0.00000 0.00002 0.00002 2.11028 A11 2.09207 0.00000 0.00000 -0.00002 -0.00002 2.09206 A12 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A13 2.14678 0.00000 0.00001 0.00000 0.00001 2.14680 A14 2.06821 0.00000 0.00000 0.00000 0.00000 2.06820 A15 2.06765 0.00000 -0.00001 0.00000 -0.00001 2.06764 A16 2.07224 0.00000 0.00000 0.00000 0.00000 2.07224 A17 2.09034 0.00000 0.00000 0.00001 0.00001 2.09035 A18 2.12046 0.00000 0.00001 -0.00002 -0.00001 2.12045 A19 2.09784 0.00000 0.00000 -0.00001 -0.00002 2.09782 A20 2.12628 0.00000 0.00001 -0.00002 -0.00001 2.12628 A21 2.05688 0.00000 -0.00001 0.00004 0.00002 2.05691 A22 2.07499 0.00000 0.00004 0.00003 0.00007 2.07506 A23 1.80431 0.00001 -0.00017 0.00009 -0.00008 1.80423 A24 1.99518 0.00000 0.00007 -0.00002 0.00005 1.99523 A25 1.78906 -0.00001 0.00000 -0.00006 -0.00005 1.78900 A26 1.99362 0.00000 0.00004 0.00008 0.00013 1.99374 A27 1.74367 -0.00001 -0.00004 -0.00019 -0.00023 1.74344 A28 2.01672 0.00000 0.00003 -0.00003 0.00000 2.01672 A29 1.97371 -0.00002 -0.00007 -0.00006 -0.00012 1.97358 A30 2.29275 0.00002 0.00004 0.00009 0.00012 2.29288 A31 1.94485 0.00000 0.00000 -0.00003 -0.00003 1.94482 A32 1.88748 -0.00001 -0.00003 0.00000 -0.00003 1.88746 A33 1.95709 0.00000 -0.00002 -0.00001 -0.00003 1.95706 A34 1.88116 0.00001 0.00002 0.00003 0.00005 1.88121 A35 1.90148 0.00000 0.00002 -0.00001 0.00001 1.90150 A36 1.88943 0.00000 0.00000 0.00002 0.00002 1.88945 A37 1.95544 0.00000 0.00002 0.00000 0.00002 1.95546 A38 1.90333 0.00000 0.00000 -0.00001 -0.00001 1.90331 A39 1.95487 0.00001 -0.00002 0.00005 0.00003 1.95490 A40 1.87574 0.00000 0.00001 -0.00001 0.00000 1.87574 A41 1.90158 0.00000 0.00001 0.00000 0.00001 1.90158 A42 1.86923 0.00000 -0.00001 -0.00003 -0.00004 1.86919 D1 1.46924 0.00000 -0.00002 -0.00030 -0.00032 1.46892 D2 -1.61485 0.00000 -0.00001 -0.00024 -0.00024 -1.61509 D3 -2.60993 0.00000 0.00000 -0.00029 -0.00029 -2.61022 D4 0.58917 0.00000 0.00001 -0.00022 -0.00021 0.58895 D5 -0.52412 0.00000 0.00002 -0.00025 -0.00023 -0.52435 D6 2.67497 0.00000 0.00003 -0.00018 -0.00015 2.67482 D7 1.23782 0.00000 -0.00011 -0.00023 -0.00035 1.23747 D8 -2.98086 0.00000 -0.00010 -0.00021 -0.00032 -2.98118 D9 -0.89892 0.00000 -0.00013 -0.00019 -0.00032 -0.89924 D10 -1.00054 0.00000 -0.00013 -0.00031 -0.00043 -1.00097 D11 1.06397 0.00000 -0.00012 -0.00029 -0.00040 1.06357 D12 -3.13727 0.00000 -0.00014 -0.00027 -0.00041 -3.13768 D13 -3.05893 0.00000 -0.00010 -0.00025 -0.00035 -3.05928 D14 -0.99443 0.00000 -0.00009 -0.00023 -0.00032 -0.99475 D15 1.08751 0.00000 -0.00012 -0.00021 -0.00033 1.08719 D16 0.93145 0.00000 -0.00012 -0.00026 -0.00038 0.93107 D17 3.00574 0.00000 -0.00010 -0.00028 -0.00038 3.00536 D18 -1.21159 0.00000 -0.00013 -0.00029 -0.00043 -1.21202 D19 3.13217 0.00000 -0.00009 -0.00024 -0.00033 3.13184 D20 -1.07673 0.00000 -0.00006 -0.00026 -0.00033 -1.07706 D21 0.98912 0.00000 -0.00009 -0.00028 -0.00037 0.98875 D22 -1.12152 0.00000 -0.00015 -0.00032 -0.00047 -1.12199 D23 0.95277 0.00000 -0.00013 -0.00035 -0.00047 0.95230 D24 3.01863 -0.00001 -0.00016 -0.00036 -0.00051 3.01811 D25 3.11438 0.00000 -0.00016 0.00001 -0.00015 3.11423 D26 0.00503 0.00000 -0.00007 0.00001 -0.00006 0.00497 D27 -0.08230 0.00000 -0.00017 -0.00005 -0.00022 -0.08252 D28 3.09153 0.00000 -0.00008 -0.00005 -0.00013 3.09140 D29 -2.99215 0.00000 0.00001 -0.00007 -0.00006 -2.99221 D30 1.32455 0.00000 0.00011 -0.00008 0.00003 1.32458 D31 -0.55251 0.00001 0.00023 0.00009 0.00032 -0.55219 D32 0.20467 0.00000 0.00002 -0.00001 0.00001 0.20468 D33 -1.76182 0.00000 0.00012 -0.00002 0.00010 -1.76172 D34 2.64430 0.00001 0.00024 0.00016 0.00039 2.64470 D35 -0.05105 0.00001 0.00025 0.00015 0.00040 -0.05065 D36 3.12673 0.00000 0.00025 0.00004 0.00029 3.12702 D37 3.05852 0.00001 0.00016 0.00014 0.00031 3.05882 D38 -0.04689 0.00000 0.00017 0.00003 0.00020 -0.04669 D39 0.05779 -0.00001 -0.00016 -0.00017 -0.00033 0.05746 D40 -3.06620 -0.00001 -0.00016 -0.00017 -0.00033 -3.06653 D41 -3.11998 0.00000 -0.00016 -0.00006 -0.00022 -3.12020 D42 0.03922 0.00000 -0.00016 -0.00007 -0.00022 0.03899 D43 0.07218 0.00000 0.00000 0.00010 0.00010 0.07228 D44 3.14130 0.00000 -0.00004 0.00011 0.00007 3.14137 D45 -3.08734 0.00000 -0.00001 0.00011 0.00010 -3.08724 D46 -0.01822 0.00000 -0.00004 0.00011 0.00007 -0.01814 D47 -0.20330 0.00000 0.00007 -0.00003 0.00004 -0.20326 D48 1.77148 0.00001 -0.00013 0.00007 -0.00006 1.77142 D49 -2.64354 -0.00001 -0.00016 -0.00015 -0.00031 -2.64384 D50 3.00793 0.00000 0.00010 -0.00003 0.00007 3.00800 D51 -1.30048 0.00001 -0.00009 0.00006 -0.00003 -1.30051 D52 0.56769 -0.00001 -0.00013 -0.00015 -0.00028 0.56741 D53 1.09946 0.00000 0.00027 0.00002 0.00028 1.09974 D54 -2.04241 0.00001 0.00031 0.00005 0.00036 -2.04205 D55 -1.06742 0.00000 0.00030 -0.00004 0.00027 -1.06715 D56 2.07389 0.00000 0.00034 0.00000 0.00034 2.07423 D57 -3.12229 0.00000 0.00027 -0.00004 0.00023 -3.12207 D58 0.01902 0.00000 0.00031 -0.00001 0.00030 0.01932 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-2.239083D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5613 -DE/DX = 0.0 ! ! R3 R(1,20) 1.5389 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4007 -DE/DX = 0.0 ! ! R8 R(3,15) 1.086 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4242 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0876 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3608 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0847 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4737 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.7285 -DE/DX = 0.0 ! ! R16 R(7,11) 1.0869 -DE/DX = 0.0 ! ! R17 R(8,9) 1.2015 -DE/DX = 0.0 ! ! R18 R(8,10) 1.2028 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0942 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0936 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0938 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0954 -DE/DX = 0.0 ! ! R23 R(20,22) 1.0935 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.6005 -DE/DX = 0.0 ! ! A2 A(2,1,20) 114.5339 -DE/DX = 0.0 ! ! A3 A(2,1,24) 105.4228 -DE/DX = 0.0 ! ! A4 A(16,1,20) 110.9649 -DE/DX = 0.0 ! ! A5 A(16,1,24) 106.0506 -DE/DX = 0.0 ! ! A6 A(20,1,24) 108.7544 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2829 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4988 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.1407 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9092 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.867 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.1984 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.0016 -DE/DX = 0.0 ! ! A14 A(3,4,14) 118.4996 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.4674 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.7308 -DE/DX = 0.0 ! ! A17 A(4,5,13) 119.7678 -DE/DX = 0.0 ! ! A18 A(6,5,13) 121.4935 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1972 -DE/DX = 0.0 ! ! A20 A(5,6,12) 121.8272 -DE/DX = 0.0 ! ! A21 A(7,6,12) 117.8507 -DE/DX = 0.0 ! ! A22 A(2,7,6) 118.8884 -DE/DX = 0.0 ! ! A23 A(2,7,8) 103.3795 -DE/DX = 0.0 ! ! A24 A(2,7,11) 114.3155 -DE/DX = 0.0 ! ! A25 A(6,7,8) 102.5053 -DE/DX = 0.0 ! ! A26 A(6,7,11) 114.2258 -DE/DX = 0.0 ! ! A27 A(8,7,11) 99.905 -DE/DX = 0.0 ! ! A28 A(7,8,9) 115.5498 -DE/DX = 0.0 ! ! A29 A(7,8,10) 113.0851 -DE/DX = 0.0 ! ! A30 A(9,8,10) 131.3651 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.4317 -DE/DX = 0.0 ! ! A32 A(1,16,18) 108.1449 -DE/DX = 0.0 ! ! A33 A(1,16,19) 112.1328 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.7823 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.9468 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.2562 -DE/DX = 0.0 ! ! A37 A(1,20,21) 112.0386 -DE/DX = 0.0 ! ! A38 A(1,20,22) 109.0527 -DE/DX = 0.0 ! ! A39 A(1,20,23) 112.0059 -DE/DX = 0.0 ! ! A40 A(21,20,22) 107.4722 -DE/DX = 0.0 ! ! A41 A(21,20,23) 108.9525 -DE/DX = 0.0 ! ! A42 A(22,20,23) 107.099 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 84.1813 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -92.524 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -149.5379 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 33.7568 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -30.03 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) 153.2647 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 70.9218 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -170.7907 -DE/DX = 0.0 ! ! D9 D(2,1,16,19) -51.5043 -DE/DX = 0.0 ! ! D10 D(20,1,16,17) -57.3265 -DE/DX = 0.0 ! ! D11 D(20,1,16,18) 60.961 -DE/DX = 0.0 ! ! D12 D(20,1,16,19) -179.7526 -DE/DX = 0.0 ! ! D13 D(24,1,16,17) -175.264 -DE/DX = 0.0 ! ! D14 D(24,1,16,18) -56.9765 -DE/DX = 0.0 ! ! D15 D(24,1,16,19) 62.3099 -DE/DX = 0.0 ! ! D16 D(2,1,20,21) 53.3683 -DE/DX = 0.0 ! ! D17 D(2,1,20,22) 172.2162 -DE/DX = 0.0 ! ! D18 D(2,1,20,23) -69.419 -DE/DX = 0.0 ! ! D19 D(16,1,20,21) 179.4599 -DE/DX = 0.0 ! ! D20 D(16,1,20,22) -61.6921 -DE/DX = 0.0 ! ! D21 D(16,1,20,23) 56.6726 -DE/DX = 0.0 ! ! D22 D(24,1,20,21) -64.2581 -DE/DX = 0.0 ! ! D23 D(24,1,20,22) 54.5898 -DE/DX = 0.0 ! ! D24 D(24,1,20,23) 172.9546 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 178.441 -DE/DX = 0.0 ! ! D26 D(1,2,3,15) 0.2882 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -4.7156 -DE/DX = 0.0 ! ! D28 D(7,2,3,15) 177.1315 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -171.4375 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 75.8912 -DE/DX = 0.0 ! ! D31 D(1,2,7,11) -31.6565 -DE/DX = 0.0 ! ! D32 D(3,2,7,6) 11.7265 -DE/DX = 0.0 ! ! D33 D(3,2,7,8) -100.9448 -DE/DX = 0.0 ! ! D34 D(3,2,7,11) 151.5075 -DE/DX = 0.0 ! ! D35 D(2,3,4,5) -2.925 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) 179.1485 -DE/DX = 0.0 ! ! D37 D(15,3,4,5) 175.24 -DE/DX = 0.0 ! ! D38 D(15,3,4,14) -2.6866 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) 3.3111 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) -175.6802 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -178.7617 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) 2.247 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 4.1354 -DE/DX = 0.0 ! ! D44 D(4,5,6,12) 179.9832 -DE/DX = 0.0 ! ! D45 D(13,5,6,7) -176.8915 -DE/DX = 0.0 ! ! D46 D(13,5,6,12) -1.0437 -DE/DX = 0.0 ! ! D47 D(5,6,7,2) -11.6482 -DE/DX = 0.0 ! ! D48 D(5,6,7,8) 101.4984 -DE/DX = 0.0 ! ! D49 D(5,6,7,11) -151.4635 -DE/DX = 0.0 ! ! D50 D(12,6,7,2) 172.3415 -DE/DX = 0.0 ! ! D51 D(12,6,7,8) -74.5118 -DE/DX = 0.0 ! ! D52 D(12,6,7,11) 32.5263 -DE/DX = 0.0 ! ! D53 D(2,7,8,9) 62.9944 -DE/DX = 0.0 ! ! D54 D(2,7,8,10) -117.0217 -DE/DX = 0.0 ! ! D55 D(6,7,8,9) -61.1586 -DE/DX = 0.0 ! ! D56 D(6,7,8,10) 118.8253 -DE/DX = 0.0 ! ! D57 D(11,7,8,9) -178.8943 -DE/DX = 0.0 ! ! D58 D(11,7,8,10) 1.0896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010861 0.143523 -0.018340 2 6 0 0.003603 0.048420 1.482914 3 6 0 1.141058 -0.317030 2.186738 4 6 0 1.134564 -0.371741 3.586329 5 6 0 0.004474 -0.005120 4.371731 6 6 0 -1.144781 0.352959 3.737113 7 6 0 -1.237151 0.270777 2.268634 8 7 0 -2.128497 -1.191007 2.030905 9 8 0 -1.609783 -2.188847 2.453830 10 8 0 -3.174061 -1.018593 1.461876 11 1 0 -1.926288 0.984294 1.824496 12 1 0 -2.036735 0.641315 4.286462 13 1 0 0.079376 -0.000349 5.453875 14 1 0 2.044502 -0.676838 4.097972 15 1 0 2.060696 -0.536157 1.652227 16 6 0 -0.236719 -1.258682 -0.658819 17 1 0 -1.270001 -1.587834 -0.513372 18 1 0 -0.060427 -1.177432 -1.735092 19 1 0 0.438337 -2.019997 -0.257550 20 6 0 -0.956104 1.191633 -0.596921 21 1 0 -0.803833 2.181090 -0.152268 22 1 0 -0.780325 1.284338 -1.672230 23 1 0 -2.003764 0.900093 -0.465804 24 1 0 1.038021 0.423617 -0.288317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504281 0.000000 3 C 2.520283 1.386624 0.000000 4 C 3.810754 2.424864 1.400675 0.000000 5 C 4.392592 2.889314 2.482601 1.424209 0.000000 6 C 3.934819 2.548125 2.842113 2.396527 1.360790 7 C 2.608444 1.485351 2.451143 2.788222 2.457798 8 N 3.249189 2.526326 3.387936 3.706496 3.381621 9 O 3.765377 2.924218 3.337988 3.480786 3.324581 10 O 3.699363 3.352090 4.431464 4.847265 4.426904 11 H 2.802765 2.171870 3.351608 3.783082 3.345922 12 H 4.792888 3.517725 3.927549 3.402001 2.142822 13 H 5.474535 3.971983 3.449875 2.176943 1.084743 14 H 4.663980 3.395555 2.144408 1.087588 2.165147 15 H 2.730308 2.145234 1.086026 2.150698 3.450471 16 C 1.561309 2.520573 3.298814 4.548446 5.189993 17 H 2.209810 2.878290 3.836502 4.905952 5.290889 18 H 2.167312 3.444180 4.191016 5.513136 6.218667 19 H 2.218282 2.737984 3.060794 4.239916 5.067367 20 C 1.538932 2.560017 3.797751 4.930985 5.200234 21 H 2.198486 2.806074 3.936261 4.924574 5.089149 22 H 2.159349 3.478070 4.598666 5.836253 6.229614 23 H 2.198030 2.924444 4.290370 5.280762 5.315466 24 H 1.098361 2.085198 2.585551 3.956614 4.792503 6 7 8 9 10 6 C 0.000000 7 C 1.473674 0.000000 8 N 2.502534 1.728533 0.000000 9 O 2.885104 2.494575 1.201506 0.000000 10 O 3.343028 2.462713 1.202799 2.190990 0.000000 11 H 2.160426 1.086865 2.194408 3.250394 2.387464 12 H 1.086516 2.201878 2.907467 3.398625 3.468010 13 H 2.137910 3.457240 4.243713 4.079590 5.249546 14 H 3.370790 3.874751 4.685195 4.282893 5.856552 15 H 3.925858 3.450636 4.256943 4.104432 5.260386 16 C 4.769296 3.451100 3.289075 3.526910 3.630836 17 H 4.674289 3.345903 2.714374 3.046465 2.801978 18 H 5.784717 4.417218 4.296490 4.579359 4.465485 19 H 4.908617 3.799541 3.537356 3.402188 4.124155 20 C 4.418464 3.022974 3.735900 4.600220 3.747410 21 H 4.311100 3.114133 4.229895 5.151470 4.296675 22 H 5.501026 4.094680 4.653828 5.456683 4.566847 23 H 4.324548 2.908760 3.259112 4.268610 2.960895 24 H 4.579705 3.426042 4.244129 4.621169 4.783804 11 12 13 14 15 11 H 0.000000 12 H 2.488195 0.000000 13 H 4.261995 2.500502 0.000000 14 H 4.867774 4.292965 2.481497 0.000000 15 H 4.270538 5.011445 4.320329 2.449841 0.000000 16 C 3.748658 5.595163 6.248867 5.307501 3.337828 17 H 3.537256 5.347466 6.320519 5.751551 4.109670 18 H 4.563460 6.593387 7.286036 6.221411 4.047756 19 H 4.353404 5.818644 6.068625 4.832640 2.912229 20 C 2.616774 5.031705 6.253413 5.876805 4.140653 21 H 2.569012 4.857291 6.080096 5.860486 4.341101 22 H 3.691931 6.123566 7.291837 6.717224 4.736836 23 H 2.293156 4.759421 6.339784 6.301049 4.802989 24 H 3.683133 5.516351 5.837081 4.632875 2.394314 16 17 18 19 20 16 C 0.000000 17 H 1.094152 0.000000 18 H 1.093638 1.767513 0.000000 19 H 1.093763 1.780626 1.772516 0.000000 20 C 2.554484 2.798384 2.776714 3.517699 0.000000 21 H 3.522817 3.814773 3.786510 4.382145 1.095412 22 H 2.790961 3.135620 2.565642 3.795404 1.093518 23 H 2.796428 2.594311 3.115086 3.812368 1.095345 24 H 2.142981 3.069781 2.421385 2.516311 2.159078 21 22 23 24 21 H 0.000000 22 H 1.764937 0.000000 23 H 1.783001 1.760657 0.000000 24 H 2.549440 2.441811 3.083989 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660548 -1.082391 0.081253 2 6 0 0.175081 -0.851476 0.135391 3 6 0 -0.709535 -1.699493 -0.513491 4 6 0 -2.092888 -1.495900 -0.431177 5 6 0 -2.679660 -0.464561 0.356484 6 6 0 -1.861916 0.405802 1.008796 7 6 0 -0.401812 0.331708 0.823532 8 7 0 -0.098781 1.624930 -0.282621 9 8 0 -0.641065 1.531080 -1.350673 10 8 0 0.629907 2.469461 0.167387 11 1 0 0.174256 0.677549 1.677824 12 1 0 -2.255433 1.211125 1.622893 13 1 0 -3.759235 -0.397553 0.438306 14 1 0 -2.750398 -2.176580 -0.967090 15 1 0 -0.331694 -2.552049 -1.070121 16 6 0 2.266082 -0.461332 -1.216939 17 1 0 2.264441 0.632032 -1.175461 18 1 0 3.305626 -0.790885 -1.299320 19 1 0 1.732283 -0.783431 -2.115621 20 6 0 2.426970 -0.607216 1.328297 21 1 0 2.010292 -1.025468 2.250995 22 1 0 3.466167 -0.940024 1.256947 23 1 0 2.443392 0.485065 1.408495 24 1 0 1.783812 -2.169465 -0.016079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268100 0.9029255 0.6927187 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.39241 -19.39013 -14.77240 -10.43665 -10.43148 Alpha occ. eigenvalues -- -10.43004 -10.41519 -10.39502 -10.39315 -10.36856 Alpha occ. eigenvalues -- -10.33045 -10.32407 -1.43154 -1.27262 -1.07254 Alpha occ. eigenvalues -- -0.99005 -0.97152 -0.92529 -0.85461 -0.83534 Alpha occ. eigenvalues -- -0.80830 -0.79740 -0.75281 -0.73214 -0.72257 Alpha occ. eigenvalues -- -0.70458 -0.69481 -0.66305 -0.65510 -0.62395 Alpha occ. eigenvalues -- -0.62061 -0.59536 -0.56891 -0.56457 -0.55260 Alpha occ. eigenvalues -- -0.53650 -0.52975 -0.51124 -0.50449 -0.49861 Alpha occ. eigenvalues -- -0.49332 -0.49252 -0.47478 -0.44888 Alpha virt. eigenvalues -- -0.32155 -0.24721 -0.19161 -0.15477 -0.07927 Alpha virt. eigenvalues -- -0.05703 -0.04733 -0.03984 -0.01454 -0.01227 Alpha virt. eigenvalues -- 0.00243 0.01047 0.01579 0.02627 0.04040 Alpha virt. eigenvalues -- 0.04394 0.05275 0.05487 0.07166 0.08197 Alpha virt. eigenvalues -- 0.09701 0.10506 0.13252 0.13879 0.14314 Alpha virt. eigenvalues -- 0.22465 0.27166 0.29039 0.31019 0.31876 Alpha virt. eigenvalues -- 0.32849 0.33988 0.35105 0.37345 0.37750 Alpha virt. eigenvalues -- 0.39267 0.39903 0.40716 0.41478 0.41746 Alpha virt. eigenvalues -- 0.45363 0.46744 0.47504 0.50664 0.52398 Alpha virt. eigenvalues -- 0.54569 0.54740 0.57832 0.59867 0.60736 Alpha virt. eigenvalues -- 0.62960 0.64409 0.64824 0.65421 0.66763 Alpha virt. eigenvalues -- 0.67314 0.68408 0.70367 0.71176 0.73305 Alpha virt. eigenvalues -- 0.73831 0.74345 0.74859 0.76671 0.78087 Alpha virt. eigenvalues -- 0.78950 0.79475 0.82322 0.83598 0.84337 Alpha virt. eigenvalues -- 0.86006 0.86186 0.88853 0.89285 0.90759 Alpha virt. eigenvalues -- 0.95121 0.95468 0.99816 1.02619 1.07629 Alpha virt. eigenvalues -- 1.09501 1.09914 1.13972 1.16553 1.21685 Alpha virt. eigenvalues -- 1.23672 1.25587 1.27406 1.30333 1.31897 Alpha virt. eigenvalues -- 1.33461 1.40032 1.42153 1.44965 1.45740 Alpha virt. eigenvalues -- 1.50273 1.54229 1.57623 1.60019 1.61227 Alpha virt. eigenvalues -- 1.61758 1.62404 1.68742 1.69071 1.70474 Alpha virt. eigenvalues -- 1.71079 1.72053 1.73113 1.77477 1.79611 Alpha virt. eigenvalues -- 1.81623 1.83540 1.86615 1.89126 1.92446 Alpha virt. eigenvalues -- 1.93152 1.95502 1.98000 1.98401 2.00388 Alpha virt. eigenvalues -- 2.02827 2.04279 2.10051 2.11391 2.12359 Alpha virt. eigenvalues -- 2.13689 2.17092 2.21764 2.23283 2.27570 Alpha virt. eigenvalues -- 2.30370 2.35253 2.36315 2.40589 2.42027 Alpha virt. eigenvalues -- 2.47701 2.47934 2.49858 2.54796 2.55252 Alpha virt. eigenvalues -- 2.58066 2.61164 2.68001 2.69735 2.73310 Alpha virt. eigenvalues -- 2.83285 2.85676 3.09664 3.47232 3.67933 Alpha virt. eigenvalues -- 3.73364 3.89663 3.95329 4.01183 4.10585 Alpha virt. eigenvalues -- 4.14155 4.19633 4.25757 4.42340 4.51980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036519 0.365377 -0.048205 0.005290 -0.000138 0.004915 2 C 0.365377 4.830433 0.528852 -0.006743 -0.029955 -0.029098 3 C -0.048205 0.528852 4.959232 0.477692 -0.034416 -0.036896 4 C 0.005290 -0.006743 0.477692 4.876759 0.471284 -0.019371 5 C -0.000138 -0.029955 -0.034416 0.471284 4.828088 0.567903 6 C 0.004915 -0.029098 -0.036896 -0.019371 0.567903 4.947533 7 C -0.055074 0.333828 -0.038128 -0.036046 -0.022225 0.342542 8 N 0.000000 -0.029486 -0.001338 -0.002631 -0.001629 -0.030536 9 O -0.001357 -0.003106 0.004020 0.001012 0.003775 -0.005159 10 O 0.002144 -0.001326 -0.000035 0.000009 0.000023 -0.000354 11 H -0.008900 -0.030742 0.004194 0.000049 0.003147 -0.033052 12 H -0.000066 0.003251 0.000185 0.004077 -0.028551 0.366618 13 H 0.000005 0.000168 0.003738 -0.035093 0.370083 -0.035219 14 H -0.000115 0.003658 -0.032153 0.360903 -0.035396 0.004541 15 H -0.005748 -0.041110 0.369519 -0.037223 0.003973 -0.000103 16 C 0.338650 -0.036939 -0.004127 -0.000175 -0.000006 0.000025 17 H -0.031017 -0.008115 -0.000197 0.000027 -0.000005 0.000014 18 H -0.026994 0.005054 0.000059 0.000004 0.000000 0.000000 19 H -0.030623 -0.004184 0.003015 -0.000084 -0.000001 -0.000003 20 C 0.347789 -0.038625 0.004101 -0.000239 0.000018 0.000082 21 H -0.033394 -0.000986 0.000261 -0.000006 0.000001 -0.000149 22 H -0.024975 0.004264 -0.000094 0.000002 0.000000 -0.000002 23 H -0.026118 -0.011072 -0.000206 0.000014 -0.000012 0.000274 24 H 0.382582 -0.049876 -0.007791 0.000305 0.000003 -0.000123 7 8 9 10 11 12 1 C -0.055074 0.000000 -0.001357 0.002144 -0.008900 -0.000066 2 C 0.333828 -0.029486 -0.003106 -0.001326 -0.030742 0.003251 3 C -0.038128 -0.001338 0.004020 -0.000035 0.004194 0.000185 4 C -0.036046 -0.002631 0.001012 0.000009 0.000049 0.004077 5 C -0.022225 -0.001629 0.003775 0.000023 0.003147 -0.028551 6 C 0.342542 -0.030536 -0.005159 -0.000354 -0.033052 0.366618 7 C 5.372600 0.183355 -0.089422 -0.074213 0.359038 -0.041202 8 N 0.183355 5.832581 0.277154 0.279327 -0.016213 -0.000137 9 O -0.089422 0.277154 8.154280 -0.085314 0.002599 -0.000014 10 O -0.074213 0.279327 -0.085314 8.122092 0.000332 0.000553 11 H 0.359038 -0.016213 0.002599 0.000332 0.455740 -0.002666 12 H -0.041202 -0.000137 -0.000014 0.000553 -0.002666 0.466732 13 H 0.004114 0.000027 0.000015 0.000002 -0.000099 -0.003879 14 H 0.000359 -0.000006 -0.000018 0.000000 0.000008 -0.000118 15 H 0.005081 0.000012 0.000032 0.000001 -0.000087 0.000009 16 C -0.005474 0.000280 0.002108 -0.002154 0.000666 0.000002 17 H 0.002512 0.001525 -0.002226 0.002810 -0.000079 0.000000 18 H -0.000056 0.000013 0.000016 -0.000005 -0.000014 0.000000 19 H -0.000081 -0.000028 0.000196 0.000015 -0.000014 0.000000 20 C -0.004940 -0.000224 0.000026 -0.001771 0.007485 -0.000002 21 H -0.001580 0.000055 0.000001 0.000011 0.002222 0.000000 22 H 0.000179 -0.000009 0.000000 0.000009 -0.000162 0.000000 23 H 0.002898 -0.000211 -0.000016 0.004042 0.001174 0.000006 24 H 0.005630 0.000045 -0.000025 -0.000003 0.000017 0.000002 13 14 15 16 17 18 1 C 0.000005 -0.000115 -0.005748 0.338650 -0.031017 -0.026994 2 C 0.000168 0.003658 -0.041110 -0.036939 -0.008115 0.005054 3 C 0.003738 -0.032153 0.369519 -0.004127 -0.000197 0.000059 4 C -0.035093 0.360903 -0.037223 -0.000175 0.000027 0.000004 5 C 0.370083 -0.035396 0.003973 -0.000006 -0.000005 0.000000 6 C -0.035219 0.004541 -0.000103 0.000025 0.000014 0.000000 7 C 0.004114 0.000359 0.005081 -0.005474 0.002512 -0.000056 8 N 0.000027 -0.000006 0.000012 0.000280 0.001525 0.000013 9 O 0.000015 -0.000018 0.000032 0.002108 -0.002226 0.000016 10 O 0.000002 0.000000 0.000001 -0.002154 0.002810 -0.000005 11 H -0.000099 0.000008 -0.000087 0.000666 -0.000079 -0.000014 12 H -0.003879 -0.000118 0.000009 0.000002 0.000000 0.000000 13 H 0.475010 -0.003962 -0.000085 0.000000 0.000000 0.000000 14 H -0.003962 0.470372 -0.004284 0.000003 0.000000 0.000000 15 H -0.000085 -0.004284 0.491271 0.000507 -0.000014 -0.000060 16 C 0.000000 0.000003 0.000507 5.134079 0.372254 0.376479 17 H 0.000000 0.000000 -0.000014 0.372254 0.534545 -0.024221 18 H 0.000000 0.000000 -0.000060 0.376479 -0.024221 0.491285 19 H 0.000000 0.000002 0.000716 0.372441 -0.027895 -0.022833 20 C 0.000000 0.000001 0.000159 -0.049396 -0.005280 -0.002542 21 H 0.000000 0.000000 0.000008 0.004252 -0.000006 -0.000017 22 H 0.000000 0.000000 -0.000008 -0.002944 -0.000230 0.003017 23 H 0.000000 0.000000 0.000000 -0.005232 0.004519 -0.000321 24 H 0.000000 -0.000005 0.004257 -0.034520 0.004769 -0.005537 19 20 21 22 23 24 1 C -0.030623 0.347789 -0.033394 -0.024975 -0.026118 0.382582 2 C -0.004184 -0.038625 -0.000986 0.004264 -0.011072 -0.049876 3 C 0.003015 0.004101 0.000261 -0.000094 -0.000206 -0.007791 4 C -0.000084 -0.000239 -0.000006 0.000002 0.000014 0.000305 5 C -0.000001 0.000018 0.000001 0.000000 -0.000012 0.000003 6 C -0.000003 0.000082 -0.000149 -0.000002 0.000274 -0.000123 7 C -0.000081 -0.004940 -0.001580 0.000179 0.002898 0.005630 8 N -0.000028 -0.000224 0.000055 -0.000009 -0.000211 0.000045 9 O 0.000196 0.000026 0.000001 0.000000 -0.000016 -0.000025 10 O 0.000015 -0.001771 0.000011 0.000009 0.004042 -0.000003 11 H -0.000014 0.007485 0.002222 -0.000162 0.001174 0.000017 12 H 0.000000 -0.000002 0.000000 0.000000 0.000006 0.000002 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000002 0.000001 0.000000 0.000000 0.000000 -0.000005 15 H 0.000716 0.000159 0.000008 -0.000008 0.000000 0.004257 16 C 0.372441 -0.049396 0.004252 -0.002944 -0.005232 -0.034520 17 H -0.027895 -0.005280 -0.000006 -0.000230 0.004519 0.004769 18 H -0.022833 -0.002542 -0.000017 0.003017 -0.000321 -0.005537 19 H 0.527000 0.004391 -0.000145 -0.000021 -0.000006 -0.002640 20 C 0.004391 5.140324 0.373491 0.376790 0.367917 -0.041116 21 H -0.000145 0.373491 0.535151 -0.023135 -0.029853 -0.002017 22 H -0.000021 0.376790 -0.023135 0.493042 -0.023806 -0.004105 23 H -0.000006 0.367917 -0.029853 -0.023806 0.537416 0.004537 24 H -0.002640 -0.041116 -0.002017 -0.004105 0.004537 0.551452 Mulliken charges: 1 1 C -0.190547 2 C 0.246478 3 C -0.151283 4 C -0.059817 5 C -0.095960 6 C -0.044382 7 C -0.243695 8 N 0.508071 9 O -0.258578 10 O -0.246198 11 H 0.255356 12 H 0.235200 13 H 0.225175 14 H 0.236211 15 H 0.213178 16 C -0.460780 17 H 0.176310 18 H 0.206674 19 H 0.180783 20 C -0.478439 21 H 0.175835 22 H 0.202188 23 H 0.174057 24 H 0.194160 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003614 2 C 0.246478 3 C 0.061895 4 C 0.176393 5 C 0.129215 6 C 0.190817 7 C 0.011662 8 N 0.508071 9 O -0.258578 10 O -0.246198 16 C 0.102988 20 C 0.073641 Electronic spatial extent (au): = 1851.0125 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9615 Y= -3.5155 Z= 1.4360 Tot= 4.8158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1583 YY= -59.4776 ZZ= -63.6081 XY= 0.5892 XZ= -1.9464 YZ= 5.9409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.2564 YY= -4.0630 ZZ= -8.1934 XY= 0.5892 XZ= -1.9464 YZ= 5.9409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.9909 YYY= -2.9312 ZZZ= 0.7619 XYY= -11.6896 XXY= -14.3367 XXZ= 1.1373 XZZ= 0.7069 YZZ= 3.5486 YYZ= -7.5288 XYZ= -10.2658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -994.5189 YYYY= -694.3509 ZZZZ= -374.7417 XXXY= 15.9368 XXXZ= -6.7698 YYYX= 7.7448 YYYZ= 19.1032 ZZZX= 0.6271 ZZZY= 7.1426 XXYY= -289.0967 XXZZ= -253.3211 YYZZ= -176.4277 XXYZ= 19.3455 YYXZ= 7.5305 ZZXY= -3.0557 N-N= 7.226603092630D+02 E-N=-2.720331512895D+03 KE= 5.497554533775D+02 B after Tr= 0.215065 -0.090341 -0.015055 Rot= 0.999407 0.009276 0.030561 -0.012893 Ang= 3.95 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 N,7,B7,2,A6,3,D5,0 O,8,B8,7,A7,2,D6,0 O,8,B9,7,A8,2,D7,0 H,7,B10,2,A9,3,D8,0 H,6,B11,5,A10,4,D9,0 H,5,B12,4,A11,3,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,4,A13,5,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 C,1,B19,2,A18,3,D17,0 H,20,B20,1,A19,2,D18,0 H,20,B21,1,A20,2,D19,0 H,20,B22,1,A21,2,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.50428133 B2=1.38662419 B3=1.40067495 B4=1.42420885 B5=1.36078995 B6=1.48535114 B7=1.72853272 B8=1.20150553 B9=1.2027991 B10=1.0868651 B11=1.08651553 B12=1.08474302 B13=1.08758846 B14=1.08602584 B15=1.56130936 B16=1.09415175 B17=1.09363828 B18=1.0937633 B19=1.53893228 B20=1.09541156 B21=1.09351824 B22=1.09534465 B23=1.09836137 A1=121.28289681 A2=120.9092353 A3=123.00161753 A4=118.73080682 A5=117.14070411 A6=103.3794934 A7=115.54978002 A8=113.08513162 A9=114.31552043 A10=121.82715129 A11=119.76776058 A12=118.46735267 A13=119.19841805 A14=110.60045651 A15=111.43174118 A16=108.1449184 A17=112.1328044 A18=114.53394085 A19=112.03858946 A20=109.05271032 A21=112.00593808 A22=105.42275858 D1=178.44104422 D2=-2.92498002 D3=3.31112047 D4=-4.71564963 D5=-100.94482501 D6=62.99436212 D7=-117.0217257 D8=151.50750033 D9=179.9832267 D10=-175.68015471 D11=-178.76167739 D12=175.24001451 D13=84.18127935 D14=70.92176109 D15=-170.79072265 D16=-51.50429846 D17=-149.53794485 D18=53.36827267 D19=172.21622941 D20=-69.41904498 D21=-30.03003457 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C9H12N1O2(1+)\BESSELMAN\12- Jun-2013\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H12O2N ort ho 1\\1,1\C,-0.0855786967,0.1558533722,-0.0584964372\C,-0.0928369699,0 .0607501337,1.4427580454\C,1.0446183734,-0.3046995156,2.1465822681\C,1 .0381243363,-0.3594104835,3.5461732231\C,-0.0919655818,0.0072106722,4. 331575376\C,-1.2412209535,0.3652899305,3.6969568815\C,-1.3335905207,0. 2831075414,2.2284779871\N,-2.2249366541,-1.1786763613,1.9907486412\O,- 1.7062225541,-2.1765168459,2.4136736735\O,-3.2705013191,-1.0062624857, 1.421719946\H,-2.0227284054,0.996624064,1.784339603\H,-2.1331750078,0. 6536455838,4.2463064736\H,-0.017063472,0.0119820216,5.4137187693\H,1.9 480616545,-0.6645078298,4.0578160145\H,1.9642560593,-0.5238262784,1.61 20711747\C,-0.3331591237,-1.246351409,-0.6989748645\H,-1.3664412504,-1 .5755036511,-0.5535276415\H,-0.1568667931,-1.1651017474,-1.7752481495\ H,0.3418969501,-2.007666569,-0.2977060289\C,-1.0525435015,1.2039640091 ,-0.6370772209\H,-0.9002726998,2.19342009,-0.1924237007\H,-0.876764508 1,1.2966689576,-1.7123863257\H,-2.1002038318,0.9124232821,-0.505959941 1\H,0.9415812894,0.435947815,-0.3284726725\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-554.9774407\RMSD=5.059e-09\RMSF=1.043e-05\Dipole=1.282954 ,0.9434336,1.0265089\Quadrupole=-0.3963837,-8.6471495,9.0435332,-2.299 368,1.2924649,1.0551303\PG=C01 [X(C9H12N1O2)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 1 hours 31 minutes 54.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 12 08:16:35 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" ---------------- C9H12O2N ortho 1 ---------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0108612224,0.1435228135,-0.0183404558 C,0,0.0036029492,0.048419575,1.4829140267 C,0,1.1410582924,-0.3170300743,2.1867382495 C,0,1.1345642553,-0.3717410423,3.5863292045 C,0,0.0044743373,-0.0051198866,4.3717313574 C,0,-1.1447810344,0.3529593717,3.7371128629 C,0,-1.2371506016,0.2707769827,2.2686339684 N,0,-2.128496735,-1.1910069201,2.0309046226 O,0,-1.6097826351,-2.1888474047,2.4538296549 O,0,-3.1740614001,-1.0185930445,1.4618759274 H,0,-1.9262884863,0.9842935053,1.8244955843 H,0,-2.0367350887,0.641315025,4.2864624549 H,0,0.079376447,-0.0003485372,5.4538747507 H,0,2.0445015735,-0.6768383886,4.0979719959 H,0,2.0606959784,-0.5361568371,1.6522271561 C,0,-0.2367192046,-1.2586819678,-0.6588188831 H,0,-1.2700013313,-1.5878342099,-0.5133716601 H,0,-0.0604268741,-1.1774323062,-1.7350921681 H,0,0.4383368691,-2.0199971277,-0.2575500475 C,0,-0.9561035825,1.1916334503,-0.5969212395 H,0,-0.8038327807,2.1810895313,-0.1522677193 H,0,-0.780324589,1.2843383988,-1.6722303443 H,0,-2.0037639127,0.9000927234,-0.4658039597 H,0,1.0380212084,0.4236172562,-0.2883166911 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5613 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.5389 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4854 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4007 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.086 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4242 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0876 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3608 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0847 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4737 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.7285 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.2015 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.2028 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0938 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0954 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.0935 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 110.6005 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 114.5339 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 105.4228 calculate D2E/DX2 analytically ! ! A4 A(16,1,20) 110.9649 calculate D2E/DX2 analytically ! ! A5 A(16,1,24) 106.0506 calculate D2E/DX2 analytically ! ! A6 A(20,1,24) 108.7544 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.2829 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.4988 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.1407 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9092 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.867 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 119.1984 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.0016 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 118.4996 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 118.4674 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.7308 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 119.7678 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 121.4935 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1972 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 121.8272 calculate D2E/DX2 analytically ! ! A21 A(7,6,12) 117.8507 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 118.8884 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 103.3795 calculate D2E/DX2 analytically ! ! A24 A(2,7,11) 114.3155 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 102.5053 calculate D2E/DX2 analytically ! ! A26 A(6,7,11) 114.2258 calculate D2E/DX2 analytically ! ! A27 A(8,7,11) 99.905 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 115.5498 calculate D2E/DX2 analytically ! ! A29 A(7,8,10) 113.0851 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 131.3651 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 111.4317 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 108.1449 calculate D2E/DX2 analytically ! ! A33 A(1,16,19) 112.1328 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 107.7823 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.9468 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.2562 calculate D2E/DX2 analytically ! ! A37 A(1,20,21) 112.0386 calculate D2E/DX2 analytically ! ! A38 A(1,20,22) 109.0527 calculate D2E/DX2 analytically ! ! A39 A(1,20,23) 112.0059 calculate D2E/DX2 analytically ! ! A40 A(21,20,22) 107.4722 calculate D2E/DX2 analytically ! ! A41 A(21,20,23) 108.9525 calculate D2E/DX2 analytically ! ! A42 A(22,20,23) 107.099 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 84.1813 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -92.524 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -149.5379 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) 33.7568 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -30.03 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,7) 153.2647 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 70.9218 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -170.7907 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,19) -51.5043 calculate D2E/DX2 analytically ! ! D10 D(20,1,16,17) -57.3265 calculate D2E/DX2 analytically ! ! D11 D(20,1,16,18) 60.961 calculate D2E/DX2 analytically ! ! D12 D(20,1,16,19) -179.7526 calculate D2E/DX2 analytically ! ! D13 D(24,1,16,17) -175.264 calculate D2E/DX2 analytically ! ! D14 D(24,1,16,18) -56.9765 calculate D2E/DX2 analytically ! ! D15 D(24,1,16,19) 62.3099 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,21) 53.3683 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,22) 172.2162 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,23) -69.419 calculate D2E/DX2 analytically ! ! D19 D(16,1,20,21) 179.4599 calculate D2E/DX2 analytically ! ! D20 D(16,1,20,22) -61.6921 calculate D2E/DX2 analytically ! ! D21 D(16,1,20,23) 56.6726 calculate D2E/DX2 analytically ! ! D22 D(24,1,20,21) -64.2581 calculate D2E/DX2 analytically ! ! D23 D(24,1,20,22) 54.5898 calculate D2E/DX2 analytically ! ! D24 D(24,1,20,23) 172.9546 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 178.441 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,15) 0.2882 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) -4.7156 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,15) 177.1315 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) -171.4375 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 75.8912 calculate D2E/DX2 analytically ! ! D31 D(1,2,7,11) -31.6565 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,6) 11.7265 calculate D2E/DX2 analytically ! ! D33 D(3,2,7,8) -100.9448 calculate D2E/DX2 analytically ! ! D34 D(3,2,7,11) 151.5075 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,5) -2.925 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) 179.1485 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,5) 175.24 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,14) -2.6866 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) 3.3111 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) -175.6802 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -178.7617 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,13) 2.247 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) 4.1354 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,12) 179.9832 calculate D2E/DX2 analytically ! ! D45 D(13,5,6,7) -176.8915 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,12) -1.0437 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,2) -11.6482 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,8) 101.4984 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,11) -151.4635 calculate D2E/DX2 analytically ! ! D50 D(12,6,7,2) 172.3415 calculate D2E/DX2 analytically ! ! D51 D(12,6,7,8) -74.5118 calculate D2E/DX2 analytically ! ! D52 D(12,6,7,11) 32.5263 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,9) 62.9944 calculate D2E/DX2 analytically ! ! D54 D(2,7,8,10) -117.0217 calculate D2E/DX2 analytically ! ! D55 D(6,7,8,9) -61.1586 calculate D2E/DX2 analytically ! ! D56 D(6,7,8,10) 118.8253 calculate D2E/DX2 analytically ! ! D57 D(11,7,8,9) -178.8943 calculate D2E/DX2 analytically ! ! D58 D(11,7,8,10) 1.0896 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010861 0.143523 -0.018340 2 6 0 0.003603 0.048420 1.482914 3 6 0 1.141058 -0.317030 2.186738 4 6 0 1.134564 -0.371741 3.586329 5 6 0 0.004474 -0.005120 4.371731 6 6 0 -1.144781 0.352959 3.737113 7 6 0 -1.237151 0.270777 2.268634 8 7 0 -2.128497 -1.191007 2.030905 9 8 0 -1.609783 -2.188847 2.453830 10 8 0 -3.174061 -1.018593 1.461876 11 1 0 -1.926288 0.984294 1.824496 12 1 0 -2.036735 0.641315 4.286462 13 1 0 0.079376 -0.000349 5.453875 14 1 0 2.044502 -0.676838 4.097972 15 1 0 2.060696 -0.536157 1.652227 16 6 0 -0.236719 -1.258682 -0.658819 17 1 0 -1.270001 -1.587834 -0.513372 18 1 0 -0.060427 -1.177432 -1.735092 19 1 0 0.438337 -2.019997 -0.257550 20 6 0 -0.956104 1.191633 -0.596921 21 1 0 -0.803833 2.181090 -0.152268 22 1 0 -0.780325 1.284338 -1.672230 23 1 0 -2.003764 0.900093 -0.465804 24 1 0 1.038021 0.423617 -0.288317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504281 0.000000 3 C 2.520283 1.386624 0.000000 4 C 3.810754 2.424864 1.400675 0.000000 5 C 4.392592 2.889314 2.482601 1.424209 0.000000 6 C 3.934819 2.548125 2.842113 2.396527 1.360790 7 C 2.608444 1.485351 2.451143 2.788222 2.457798 8 N 3.249189 2.526326 3.387936 3.706496 3.381621 9 O 3.765377 2.924218 3.337988 3.480786 3.324581 10 O 3.699363 3.352090 4.431464 4.847265 4.426904 11 H 2.802765 2.171870 3.351608 3.783082 3.345922 12 H 4.792888 3.517725 3.927549 3.402001 2.142822 13 H 5.474535 3.971983 3.449875 2.176943 1.084743 14 H 4.663980 3.395555 2.144408 1.087588 2.165147 15 H 2.730308 2.145234 1.086026 2.150698 3.450471 16 C 1.561309 2.520573 3.298814 4.548446 5.189993 17 H 2.209810 2.878290 3.836502 4.905952 5.290889 18 H 2.167312 3.444180 4.191016 5.513136 6.218667 19 H 2.218282 2.737984 3.060794 4.239916 5.067367 20 C 1.538932 2.560017 3.797751 4.930985 5.200234 21 H 2.198486 2.806074 3.936261 4.924574 5.089149 22 H 2.159349 3.478070 4.598666 5.836253 6.229614 23 H 2.198030 2.924444 4.290370 5.280762 5.315466 24 H 1.098361 2.085198 2.585551 3.956614 4.792503 6 7 8 9 10 6 C 0.000000 7 C 1.473674 0.000000 8 N 2.502534 1.728533 0.000000 9 O 2.885104 2.494575 1.201506 0.000000 10 O 3.343028 2.462713 1.202799 2.190990 0.000000 11 H 2.160426 1.086865 2.194408 3.250394 2.387464 12 H 1.086516 2.201878 2.907467 3.398625 3.468010 13 H 2.137910 3.457240 4.243713 4.079590 5.249546 14 H 3.370790 3.874751 4.685195 4.282893 5.856552 15 H 3.925858 3.450636 4.256943 4.104432 5.260386 16 C 4.769296 3.451100 3.289075 3.526910 3.630836 17 H 4.674289 3.345903 2.714374 3.046465 2.801978 18 H 5.784717 4.417218 4.296490 4.579359 4.465485 19 H 4.908617 3.799541 3.537356 3.402188 4.124155 20 C 4.418464 3.022974 3.735900 4.600220 3.747410 21 H 4.311100 3.114133 4.229895 5.151470 4.296675 22 H 5.501026 4.094680 4.653828 5.456683 4.566847 23 H 4.324548 2.908760 3.259112 4.268610 2.960895 24 H 4.579705 3.426042 4.244129 4.621169 4.783804 11 12 13 14 15 11 H 0.000000 12 H 2.488195 0.000000 13 H 4.261995 2.500502 0.000000 14 H 4.867774 4.292965 2.481497 0.000000 15 H 4.270538 5.011445 4.320329 2.449841 0.000000 16 C 3.748658 5.595163 6.248867 5.307501 3.337828 17 H 3.537256 5.347466 6.320519 5.751551 4.109670 18 H 4.563460 6.593387 7.286036 6.221411 4.047756 19 H 4.353404 5.818644 6.068625 4.832640 2.912229 20 C 2.616774 5.031705 6.253413 5.876805 4.140653 21 H 2.569012 4.857291 6.080096 5.860486 4.341101 22 H 3.691931 6.123566 7.291837 6.717224 4.736836 23 H 2.293156 4.759421 6.339784 6.301049 4.802989 24 H 3.683133 5.516351 5.837081 4.632875 2.394314 16 17 18 19 20 16 C 0.000000 17 H 1.094152 0.000000 18 H 1.093638 1.767513 0.000000 19 H 1.093763 1.780626 1.772516 0.000000 20 C 2.554484 2.798384 2.776714 3.517699 0.000000 21 H 3.522817 3.814773 3.786510 4.382145 1.095412 22 H 2.790961 3.135620 2.565642 3.795404 1.093518 23 H 2.796428 2.594311 3.115086 3.812368 1.095345 24 H 2.142981 3.069781 2.421385 2.516311 2.159078 21 22 23 24 21 H 0.000000 22 H 1.764937 0.000000 23 H 1.783001 1.760657 0.000000 24 H 2.549440 2.441811 3.083989 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660548 -1.082391 0.081253 2 6 0 0.175081 -0.851476 0.135391 3 6 0 -0.709535 -1.699493 -0.513491 4 6 0 -2.092888 -1.495900 -0.431177 5 6 0 -2.679660 -0.464561 0.356484 6 6 0 -1.861916 0.405802 1.008796 7 6 0 -0.401812 0.331708 0.823532 8 7 0 -0.098781 1.624930 -0.282621 9 8 0 -0.641065 1.531080 -1.350673 10 8 0 0.629907 2.469461 0.167387 11 1 0 0.174256 0.677549 1.677824 12 1 0 -2.255433 1.211125 1.622893 13 1 0 -3.759235 -0.397553 0.438306 14 1 0 -2.750398 -2.176580 -0.967090 15 1 0 -0.331694 -2.552049 -1.070121 16 6 0 2.266082 -0.461332 -1.216939 17 1 0 2.264441 0.632032 -1.175461 18 1 0 3.305626 -0.790885 -1.299320 19 1 0 1.732283 -0.783431 -2.115621 20 6 0 2.426970 -0.607216 1.328297 21 1 0 2.010292 -1.025468 2.250995 22 1 0 3.466167 -0.940024 1.256947 23 1 0 2.443392 0.485065 1.408495 24 1 0 1.783812 -2.169465 -0.016079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268100 0.9029255 0.6927187 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.6603092630 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.62D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154580/Gau-16197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.977440655 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 204 NOA= 44 NOB= 44 NVA= 160 NVB= 160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.39D-15 1.33D-09 XBig12= 2.16D+02 8.80D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.39D-15 1.33D-09 XBig12= 6.38D+01 2.39D+00. 72 vectors produced by pass 2 Test12= 9.39D-15 1.33D-09 XBig12= 5.77D-01 1.16D-01. 72 vectors produced by pass 3 Test12= 9.39D-15 1.33D-09 XBig12= 1.16D-03 5.87D-03. 72 vectors produced by pass 4 Test12= 9.39D-15 1.33D-09 XBig12= 1.81D-06 2.22D-04. 52 vectors produced by pass 5 Test12= 9.39D-15 1.33D-09 XBig12= 1.55D-09 5.21D-06. 5 vectors produced by pass 6 Test12= 9.39D-15 1.33D-09 XBig12= 1.05D-12 8.96D-08. 3 vectors produced by pass 7 Test12= 9.39D-15 1.33D-09 XBig12= 9.28D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 420 with 75 vectors. Isotropic polarizability for W= 0.000000 111.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.39241 -19.39013 -14.77240 -10.43665 -10.43148 Alpha occ. eigenvalues -- -10.43004 -10.41519 -10.39502 -10.39315 -10.36856 Alpha occ. eigenvalues -- -10.33045 -10.32407 -1.43154 -1.27262 -1.07254 Alpha occ. eigenvalues -- -0.99005 -0.97152 -0.92529 -0.85461 -0.83534 Alpha occ. eigenvalues -- -0.80830 -0.79740 -0.75281 -0.73214 -0.72257 Alpha occ. eigenvalues -- -0.70458 -0.69481 -0.66305 -0.65510 -0.62395 Alpha occ. eigenvalues -- -0.62061 -0.59536 -0.56891 -0.56457 -0.55260 Alpha occ. eigenvalues -- -0.53650 -0.52975 -0.51124 -0.50449 -0.49861 Alpha occ. eigenvalues -- -0.49332 -0.49252 -0.47478 -0.44888 Alpha virt. eigenvalues -- -0.32155 -0.24721 -0.19161 -0.15477 -0.07927 Alpha virt. eigenvalues -- -0.05703 -0.04733 -0.03984 -0.01454 -0.01227 Alpha virt. eigenvalues -- 0.00244 0.01047 0.01579 0.02627 0.04040 Alpha virt. eigenvalues -- 0.04394 0.05275 0.05487 0.07166 0.08197 Alpha virt. eigenvalues -- 0.09701 0.10506 0.13252 0.13879 0.14314 Alpha virt. eigenvalues -- 0.22465 0.27166 0.29039 0.31019 0.31876 Alpha virt. eigenvalues -- 0.32849 0.33988 0.35105 0.37345 0.37750 Alpha virt. eigenvalues -- 0.39267 0.39903 0.40716 0.41478 0.41746 Alpha virt. eigenvalues -- 0.45363 0.46744 0.47504 0.50664 0.52398 Alpha virt. eigenvalues -- 0.54569 0.54740 0.57832 0.59867 0.60736 Alpha virt. eigenvalues -- 0.62960 0.64409 0.64824 0.65421 0.66763 Alpha virt. eigenvalues -- 0.67314 0.68408 0.70367 0.71176 0.73305 Alpha virt. eigenvalues -- 0.73831 0.74345 0.74859 0.76671 0.78087 Alpha virt. eigenvalues -- 0.78950 0.79475 0.82322 0.83598 0.84337 Alpha virt. eigenvalues -- 0.86006 0.86186 0.88853 0.89286 0.90759 Alpha virt. eigenvalues -- 0.95121 0.95468 0.99816 1.02619 1.07629 Alpha virt. eigenvalues -- 1.09501 1.09914 1.13972 1.16553 1.21685 Alpha virt. eigenvalues -- 1.23672 1.25587 1.27406 1.30333 1.31897 Alpha virt. eigenvalues -- 1.33461 1.40032 1.42153 1.44965 1.45740 Alpha virt. eigenvalues -- 1.50273 1.54229 1.57623 1.60019 1.61227 Alpha virt. eigenvalues -- 1.61758 1.62404 1.68742 1.69071 1.70474 Alpha virt. eigenvalues -- 1.71079 1.72053 1.73113 1.77477 1.79611 Alpha virt. eigenvalues -- 1.81623 1.83540 1.86616 1.89126 1.92446 Alpha virt. eigenvalues -- 1.93151 1.95502 1.98000 1.98401 2.00388 Alpha virt. eigenvalues -- 2.02827 2.04279 2.10051 2.11391 2.12359 Alpha virt. eigenvalues -- 2.13689 2.17092 2.21764 2.23283 2.27570 Alpha virt. eigenvalues -- 2.30370 2.35253 2.36315 2.40589 2.42027 Alpha virt. eigenvalues -- 2.47701 2.47934 2.49858 2.54796 2.55252 Alpha virt. eigenvalues -- 2.58066 2.61164 2.68001 2.69735 2.73310 Alpha virt. eigenvalues -- 2.83285 2.85676 3.09664 3.47232 3.67933 Alpha virt. eigenvalues -- 3.73364 3.89663 3.95329 4.01183 4.10585 Alpha virt. eigenvalues -- 4.14155 4.19633 4.25757 4.42340 4.51980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036519 0.365377 -0.048205 0.005290 -0.000138 0.004915 2 C 0.365377 4.830430 0.528852 -0.006743 -0.029955 -0.029098 3 C -0.048205 0.528852 4.959232 0.477692 -0.034416 -0.036896 4 C 0.005290 -0.006743 0.477692 4.876760 0.471283 -0.019371 5 C -0.000138 -0.029955 -0.034416 0.471283 4.828088 0.567903 6 C 0.004915 -0.029098 -0.036896 -0.019371 0.567903 4.947535 7 C -0.055074 0.333828 -0.038128 -0.036046 -0.022225 0.342541 8 N 0.000000 -0.029486 -0.001338 -0.002631 -0.001629 -0.030536 9 O -0.001357 -0.003106 0.004020 0.001012 0.003775 -0.005159 10 O 0.002144 -0.001326 -0.000035 0.000009 0.000023 -0.000354 11 H -0.008900 -0.030742 0.004194 0.000049 0.003147 -0.033052 12 H -0.000066 0.003251 0.000185 0.004077 -0.028551 0.366618 13 H 0.000005 0.000168 0.003738 -0.035093 0.370083 -0.035219 14 H -0.000115 0.003658 -0.032153 0.360903 -0.035396 0.004541 15 H -0.005748 -0.041110 0.369519 -0.037223 0.003973 -0.000103 16 C 0.338650 -0.036939 -0.004127 -0.000175 -0.000006 0.000025 17 H -0.031017 -0.008115 -0.000197 0.000027 -0.000005 0.000014 18 H -0.026994 0.005054 0.000059 0.000004 0.000000 0.000000 19 H -0.030623 -0.004184 0.003015 -0.000084 -0.000001 -0.000003 20 C 0.347789 -0.038625 0.004101 -0.000239 0.000018 0.000082 21 H -0.033394 -0.000986 0.000261 -0.000006 0.000001 -0.000149 22 H -0.024975 0.004264 -0.000094 0.000002 0.000000 -0.000002 23 H -0.026118 -0.011072 -0.000206 0.000014 -0.000012 0.000274 24 H 0.382582 -0.049876 -0.007791 0.000305 0.000003 -0.000123 7 8 9 10 11 12 1 C -0.055074 0.000000 -0.001357 0.002144 -0.008900 -0.000066 2 C 0.333828 -0.029486 -0.003106 -0.001326 -0.030742 0.003251 3 C -0.038128 -0.001338 0.004020 -0.000035 0.004194 0.000185 4 C -0.036046 -0.002631 0.001012 0.000009 0.000049 0.004077 5 C -0.022225 -0.001629 0.003775 0.000023 0.003147 -0.028551 6 C 0.342541 -0.030536 -0.005159 -0.000354 -0.033052 0.366618 7 C 5.372601 0.183355 -0.089422 -0.074213 0.359038 -0.041202 8 N 0.183355 5.832581 0.277154 0.279327 -0.016213 -0.000137 9 O -0.089422 0.277154 8.154281 -0.085314 0.002599 -0.000014 10 O -0.074213 0.279327 -0.085314 8.122092 0.000332 0.000553 11 H 0.359038 -0.016213 0.002599 0.000332 0.455740 -0.002666 12 H -0.041202 -0.000137 -0.000014 0.000553 -0.002666 0.466732 13 H 0.004114 0.000027 0.000015 0.000002 -0.000099 -0.003879 14 H 0.000359 -0.000006 -0.000018 0.000000 0.000008 -0.000118 15 H 0.005081 0.000012 0.000032 0.000001 -0.000087 0.000009 16 C -0.005474 0.000280 0.002108 -0.002154 0.000666 0.000002 17 H 0.002512 0.001525 -0.002226 0.002810 -0.000079 0.000000 18 H -0.000056 0.000013 0.000016 -0.000005 -0.000014 0.000000 19 H -0.000081 -0.000028 0.000196 0.000015 -0.000014 0.000000 20 C -0.004940 -0.000224 0.000026 -0.001771 0.007485 -0.000002 21 H -0.001580 0.000055 0.000001 0.000011 0.002222 0.000000 22 H 0.000179 -0.000009 0.000000 0.000009 -0.000162 0.000000 23 H 0.002898 -0.000211 -0.000016 0.004042 0.001174 0.000006 24 H 0.005630 0.000045 -0.000025 -0.000003 0.000017 0.000002 13 14 15 16 17 18 1 C 0.000005 -0.000115 -0.005748 0.338650 -0.031017 -0.026994 2 C 0.000168 0.003658 -0.041110 -0.036939 -0.008115 0.005054 3 C 0.003738 -0.032153 0.369519 -0.004127 -0.000197 0.000059 4 C -0.035093 0.360903 -0.037223 -0.000175 0.000027 0.000004 5 C 0.370083 -0.035396 0.003973 -0.000006 -0.000005 0.000000 6 C -0.035219 0.004541 -0.000103 0.000025 0.000014 0.000000 7 C 0.004114 0.000359 0.005081 -0.005474 0.002512 -0.000056 8 N 0.000027 -0.000006 0.000012 0.000280 0.001525 0.000013 9 O 0.000015 -0.000018 0.000032 0.002108 -0.002226 0.000016 10 O 0.000002 0.000000 0.000001 -0.002154 0.002810 -0.000005 11 H -0.000099 0.000008 -0.000087 0.000666 -0.000079 -0.000014 12 H -0.003879 -0.000118 0.000009 0.000002 0.000000 0.000000 13 H 0.475010 -0.003962 -0.000085 0.000000 0.000000 0.000000 14 H -0.003962 0.470372 -0.004284 0.000003 0.000000 0.000000 15 H -0.000085 -0.004284 0.491272 0.000507 -0.000014 -0.000060 16 C 0.000000 0.000003 0.000507 5.134078 0.372254 0.376479 17 H 0.000000 0.000000 -0.000014 0.372254 0.534545 -0.024221 18 H 0.000000 0.000000 -0.000060 0.376479 -0.024221 0.491285 19 H 0.000000 0.000002 0.000716 0.372441 -0.027895 -0.022833 20 C 0.000000 0.000001 0.000159 -0.049396 -0.005280 -0.002542 21 H 0.000000 0.000000 0.000008 0.004252 -0.000006 -0.000017 22 H 0.000000 0.000000 -0.000008 -0.002944 -0.000230 0.003017 23 H 0.000000 0.000000 0.000000 -0.005232 0.004519 -0.000321 24 H 0.000000 -0.000005 0.004257 -0.034520 0.004769 -0.005537 19 20 21 22 23 24 1 C -0.030623 0.347789 -0.033394 -0.024975 -0.026118 0.382582 2 C -0.004184 -0.038625 -0.000986 0.004264 -0.011072 -0.049876 3 C 0.003015 0.004101 0.000261 -0.000094 -0.000206 -0.007791 4 C -0.000084 -0.000239 -0.000006 0.000002 0.000014 0.000305 5 C -0.000001 0.000018 0.000001 0.000000 -0.000012 0.000003 6 C -0.000003 0.000082 -0.000149 -0.000002 0.000274 -0.000123 7 C -0.000081 -0.004940 -0.001580 0.000179 0.002898 0.005630 8 N -0.000028 -0.000224 0.000055 -0.000009 -0.000211 0.000045 9 O 0.000196 0.000026 0.000001 0.000000 -0.000016 -0.000025 10 O 0.000015 -0.001771 0.000011 0.000009 0.004042 -0.000003 11 H -0.000014 0.007485 0.002222 -0.000162 0.001174 0.000017 12 H 0.000000 -0.000002 0.000000 0.000000 0.000006 0.000002 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000002 0.000001 0.000000 0.000000 0.000000 -0.000005 15 H 0.000716 0.000159 0.000008 -0.000008 0.000000 0.004257 16 C 0.372441 -0.049396 0.004252 -0.002944 -0.005232 -0.034520 17 H -0.027895 -0.005280 -0.000006 -0.000230 0.004519 0.004769 18 H -0.022833 -0.002542 -0.000017 0.003017 -0.000321 -0.005537 19 H 0.527000 0.004391 -0.000145 -0.000021 -0.000006 -0.002640 20 C 0.004391 5.140324 0.373491 0.376790 0.367917 -0.041116 21 H -0.000145 0.373491 0.535151 -0.023135 -0.029853 -0.002017 22 H -0.000021 0.376790 -0.023135 0.493042 -0.023806 -0.004105 23 H -0.000006 0.367917 -0.029853 -0.023806 0.537416 0.004537 24 H -0.002640 -0.041116 -0.002017 -0.004105 0.004537 0.551452 Mulliken charges: 1 1 C -0.190546 2 C 0.246480 3 C -0.151283 4 C -0.059818 5 C -0.095959 6 C -0.044384 7 C -0.243695 8 N 0.508071 9 O -0.258578 10 O -0.246198 11 H 0.255356 12 H 0.235200 13 H 0.225175 14 H 0.236211 15 H 0.213178 16 C -0.460779 17 H 0.176310 18 H 0.206674 19 H 0.180783 20 C -0.478439 21 H 0.175835 22 H 0.202188 23 H 0.174057 24 H 0.194160 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003614 2 C 0.246480 3 C 0.061895 4 C 0.176393 5 C 0.129216 6 C 0.190816 7 C 0.011661 8 N 0.508071 9 O -0.258578 10 O -0.246198 16 C 0.102988 20 C 0.073641 APT charges: 1 1 C -0.105498 2 C 0.451438 3 C -0.406612 4 C 0.564707 5 C -0.200449 6 C 0.089033 7 C -0.355899 8 N 1.437155 9 O -0.526323 10 O -0.609738 11 H 0.126840 12 H 0.087112 13 H 0.099778 14 H 0.088075 15 H 0.084307 16 C 0.060771 17 H -0.000447 18 H 0.028137 19 H 0.014948 20 C 0.031728 21 H 0.004106 22 H 0.033316 23 H 0.016306 24 H -0.012793 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.118291 2 C 0.451438 3 C -0.322305 4 C 0.652782 5 C -0.100671 6 C 0.176145 7 C -0.229059 8 N 1.437155 9 O -0.526323 10 O -0.609738 16 C 0.103410 20 C 0.085456 Electronic spatial extent (au): = 1851.0125 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9615 Y= -3.5155 Z= 1.4360 Tot= 4.8158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1583 YY= -59.4776 ZZ= -63.6081 XY= 0.5892 XZ= -1.9464 YZ= 5.9409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.2564 YY= -4.0630 ZZ= -8.1934 XY= 0.5892 XZ= -1.9464 YZ= 5.9409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.9909 YYY= -2.9312 ZZZ= 0.7618 XYY= -11.6896 XXY= -14.3367 XXZ= 1.1372 XZZ= 0.7069 YZZ= 3.5486 YYZ= -7.5288 XYZ= -10.2657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -994.5191 YYYY= -694.3510 ZZZZ= -374.7418 XXXY= 15.9368 XXXZ= -6.7698 YYYX= 7.7448 YYYZ= 19.1032 ZZZX= 0.6271 ZZZY= 7.1426 XXYY= -289.0968 XXZZ= -253.3212 YYZZ= -176.4277 XXYZ= 19.3455 YYXZ= 7.5304 ZZXY= -3.0557 N-N= 7.226603092630D+02 E-N=-2.720331506406D+03 KE= 5.497554532972D+02 Exact polarizability: 138.072 8.978 112.317 -1.094 10.926 84.130 Approx polarizability: 226.004 36.433 213.424 10.509 29.886 149.657 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.1869 -0.0011 -0.0010 -0.0009 12.6553 15.6102 Low frequencies --- 37.6008 46.2170 63.2855 Diagonal vibrational polarizability: 54.4646366 248.7601147 35.7846670 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 37.3541 46.0896 63.2733 Red. masses -- 4.2854 4.9085 5.3004 Frc consts -- 0.0035 0.0061 0.0125 IR Inten -- 8.5461 3.6874 5.5351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 -0.01 -0.02 -0.09 -0.02 0.06 -0.04 2 6 -0.03 -0.01 0.00 -0.01 -0.02 -0.03 -0.02 0.02 -0.03 3 6 -0.01 -0.09 0.08 -0.04 -0.09 0.10 -0.01 -0.08 0.08 4 6 -0.02 -0.12 0.05 -0.04 -0.08 0.14 -0.01 -0.14 0.11 5 6 -0.05 -0.05 -0.06 -0.01 0.01 0.05 -0.04 -0.08 0.02 6 6 -0.08 0.03 -0.13 0.02 0.07 -0.07 -0.06 0.02 -0.10 7 6 -0.06 0.02 -0.05 0.03 0.04 -0.09 -0.05 0.06 -0.09 8 7 0.08 0.00 0.10 0.03 0.01 -0.01 0.05 -0.01 -0.01 9 8 0.18 0.06 0.04 0.24 -0.09 -0.11 -0.11 0.14 0.05 10 8 0.08 -0.03 0.18 -0.19 0.15 0.10 0.30 -0.17 -0.11 11 1 -0.14 -0.07 0.04 0.02 -0.01 -0.06 -0.09 0.01 -0.03 12 1 -0.11 0.08 -0.22 0.05 0.15 -0.15 -0.08 0.07 -0.18 13 1 -0.05 -0.06 -0.09 0.00 0.03 0.08 -0.04 -0.12 0.04 14 1 0.00 -0.18 0.11 -0.06 -0.14 0.24 0.00 -0.23 0.21 15 1 0.01 -0.12 0.15 -0.07 -0.14 0.17 0.01 -0.12 0.15 16 6 -0.11 -0.11 -0.12 -0.02 0.19 0.01 0.01 0.25 0.06 17 1 -0.14 -0.10 -0.26 0.02 0.18 0.20 0.04 0.24 0.22 18 1 -0.10 -0.09 -0.12 -0.03 0.17 -0.05 0.00 0.23 0.03 19 1 -0.14 -0.23 -0.06 -0.03 0.36 -0.04 0.02 0.39 0.00 20 6 0.00 0.23 -0.11 -0.02 -0.19 -0.01 -0.07 -0.08 0.05 21 1 0.08 0.31 -0.04 -0.03 -0.31 -0.07 -0.10 -0.20 -0.02 22 1 0.02 0.30 -0.12 -0.02 -0.19 -0.05 -0.06 -0.06 0.04 23 1 -0.07 0.24 -0.23 -0.01 -0.20 0.13 -0.09 -0.09 0.18 24 1 0.01 0.03 0.12 0.00 0.00 -0.25 0.01 0.08 -0.18 4 5 6 A A A Frequencies -- 119.9465 159.4174 213.1987 Red. masses -- 4.7531 3.8137 3.1430 Frc consts -- 0.0403 0.0571 0.0842 IR Inten -- 3.4177 2.1065 14.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.01 0.03 -0.06 0.04 0.04 0.00 -0.07 2 6 0.02 0.02 -0.11 0.04 -0.04 0.11 0.02 -0.06 -0.08 3 6 0.01 -0.03 -0.02 0.06 -0.11 0.17 -0.04 -0.09 0.06 4 6 0.01 -0.12 0.10 0.06 -0.01 -0.04 -0.03 0.05 0.03 5 6 0.02 -0.10 0.09 0.03 0.10 -0.21 0.02 0.16 -0.07 6 6 0.03 0.00 -0.07 0.00 0.04 -0.10 0.08 0.08 -0.05 7 6 0.03 0.05 -0.13 0.01 0.00 0.03 0.08 0.00 -0.08 8 7 -0.04 0.14 -0.01 -0.05 0.06 0.01 -0.03 -0.10 0.08 9 8 -0.11 0.25 0.01 -0.14 0.09 0.05 -0.10 -0.09 0.10 10 8 -0.07 0.14 0.04 -0.05 0.05 0.00 -0.05 -0.05 0.04 11 1 0.04 0.01 -0.12 -0.02 0.05 0.03 0.09 -0.12 -0.04 12 1 0.04 0.05 -0.12 -0.03 0.07 -0.16 0.14 0.13 -0.07 13 1 0.03 -0.15 0.18 0.02 0.19 -0.38 0.03 0.26 -0.13 14 1 -0.01 -0.20 0.22 0.09 -0.01 -0.07 -0.08 0.08 0.05 15 1 0.01 -0.06 0.01 0.08 -0.18 0.30 -0.12 -0.18 0.14 16 6 0.17 -0.22 0.01 -0.11 -0.02 -0.01 0.13 0.04 -0.01 17 1 0.16 -0.22 -0.10 -0.05 -0.03 0.05 -0.15 0.04 -0.12 18 1 0.18 -0.23 0.17 -0.14 -0.07 -0.18 0.23 0.29 0.24 19 1 0.28 -0.32 -0.02 -0.26 0.05 0.05 0.40 -0.18 -0.09 20 6 -0.06 -0.07 0.04 0.17 -0.12 -0.03 -0.08 0.07 -0.02 21 1 -0.20 0.03 0.03 0.32 -0.21 -0.01 -0.22 0.19 -0.02 22 1 -0.09 -0.19 0.16 0.18 -0.06 -0.20 -0.10 0.00 0.15 23 1 0.04 -0.07 -0.04 0.13 -0.12 0.06 -0.03 0.08 -0.13 24 1 -0.07 -0.10 0.08 0.01 -0.06 0.00 0.10 0.01 -0.06 7 8 9 A A A Frequencies -- 238.3625 256.1712 280.9329 Red. masses -- 3.0726 1.3013 1.0952 Frc consts -- 0.1029 0.0503 0.0509 IR Inten -- 32.8052 1.9343 4.0857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.02 2 6 0.01 0.13 -0.02 0.00 0.05 0.02 0.01 0.00 -0.01 3 6 0.03 0.11 -0.02 0.03 0.04 0.00 0.00 0.02 -0.03 4 6 0.02 0.00 0.02 0.02 -0.01 0.00 0.00 0.01 0.00 5 6 -0.05 -0.02 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.03 6 6 -0.10 0.08 -0.08 -0.05 0.01 -0.02 0.00 0.03 -0.03 7 6 -0.05 0.15 -0.05 -0.03 0.05 0.01 0.01 0.02 -0.03 8 7 -0.04 -0.09 0.10 0.00 0.00 0.02 0.00 -0.01 0.01 9 8 -0.04 -0.14 0.09 0.02 -0.03 0.01 -0.01 -0.01 0.01 10 8 -0.02 -0.03 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 -0.14 0.05 0.06 -0.06 0.05 0.03 -0.01 0.00 -0.01 12 1 -0.14 0.13 -0.16 -0.08 0.01 -0.04 0.01 0.05 -0.05 13 1 -0.05 -0.10 0.02 -0.02 -0.07 0.00 0.00 -0.02 0.06 14 1 0.07 -0.07 0.06 0.05 -0.03 -0.01 0.00 0.00 0.02 15 1 0.07 0.13 -0.03 0.06 0.06 -0.01 -0.01 0.03 -0.05 16 6 0.13 -0.07 -0.03 -0.04 0.01 -0.02 -0.02 -0.02 0.01 17 1 0.54 -0.07 0.08 -0.46 0.01 -0.26 -0.22 -0.02 -0.12 18 1 -0.01 -0.47 -0.13 0.10 0.39 0.22 0.05 0.17 0.12 19 1 -0.06 0.22 -0.02 0.22 -0.40 -0.03 0.11 -0.22 0.00 20 6 0.09 -0.06 -0.04 0.06 -0.08 0.00 0.00 -0.01 0.02 21 1 0.14 -0.12 -0.04 -0.08 0.09 0.01 0.31 -0.43 -0.03 22 1 0.07 -0.08 -0.14 -0.03 -0.35 0.06 0.13 0.44 -0.23 23 1 0.12 -0.06 0.04 0.32 -0.07 -0.07 -0.42 -0.03 0.31 24 1 -0.12 0.03 -0.01 -0.04 0.02 -0.03 0.02 -0.01 0.02 10 11 12 A A A Frequencies -- 285.7693 324.6901 363.5684 Red. masses -- 3.2940 3.4220 4.8136 Frc consts -- 0.1585 0.2126 0.3749 IR Inten -- 26.8932 2.9183 5.9568 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.02 0.07 -0.11 -0.05 -0.10 0.02 2 6 -0.03 0.01 0.04 0.00 0.07 0.01 -0.06 -0.07 -0.02 3 6 -0.06 -0.03 0.11 0.06 -0.03 0.10 -0.08 0.01 -0.13 4 6 -0.08 0.01 0.02 0.06 -0.04 -0.02 -0.09 -0.11 0.02 5 6 -0.11 0.04 -0.05 0.04 0.00 -0.09 -0.04 -0.03 -0.05 6 6 -0.09 -0.06 0.09 -0.01 -0.07 0.07 -0.01 -0.01 -0.09 7 6 -0.10 -0.08 0.11 -0.01 0.01 0.12 0.01 -0.10 0.11 8 7 -0.03 0.05 -0.06 0.04 0.08 0.04 0.11 0.11 0.07 9 8 0.05 0.06 -0.09 0.02 -0.08 0.07 -0.02 -0.12 0.16 10 8 0.01 -0.04 0.02 0.06 0.12 -0.09 0.07 0.24 -0.15 11 1 -0.08 0.04 0.04 -0.02 0.01 0.13 -0.02 -0.19 0.17 12 1 -0.09 -0.14 0.18 -0.09 -0.17 0.16 -0.03 0.06 -0.19 13 1 -0.11 0.08 -0.13 0.03 0.02 -0.18 -0.03 0.05 -0.05 14 1 -0.05 0.00 -0.01 0.09 -0.06 -0.03 -0.11 -0.20 0.16 15 1 -0.08 -0.04 0.13 0.13 -0.04 0.17 -0.08 0.07 -0.21 16 6 0.24 0.00 0.01 0.02 -0.05 -0.15 0.03 0.04 0.14 17 1 0.19 0.00 -0.07 0.08 -0.04 -0.28 -0.02 0.03 0.30 18 1 0.28 0.04 0.29 0.00 -0.13 -0.14 0.06 0.10 0.24 19 1 0.47 -0.09 -0.09 -0.01 -0.12 -0.11 0.16 0.15 0.02 20 6 0.10 0.00 -0.10 -0.21 -0.06 0.03 0.06 0.05 -0.11 21 1 0.28 -0.14 -0.08 -0.34 -0.28 -0.12 0.20 0.21 0.03 22 1 0.13 0.12 -0.28 -0.17 0.07 0.16 0.05 0.06 -0.21 23 1 0.00 -0.01 0.02 -0.34 -0.07 0.25 0.06 0.07 -0.31 24 1 -0.02 0.04 -0.07 -0.07 0.07 -0.11 -0.01 -0.09 0.02 13 14 15 A A A Frequencies -- 370.8730 465.7999 488.1746 Red. masses -- 3.1617 3.2724 2.7915 Frc consts -- 0.2562 0.4183 0.3920 IR Inten -- 37.8302 2.2587 27.8309 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 -0.17 -0.10 -0.02 0.03 -0.10 -0.08 2 6 0.02 0.03 -0.01 -0.05 0.09 0.01 0.04 -0.07 0.17 3 6 0.03 0.12 -0.15 0.08 0.02 -0.01 0.05 0.05 0.06 4 6 0.01 -0.11 0.19 0.12 -0.06 0.02 0.06 0.06 -0.02 5 6 0.02 0.11 -0.10 0.14 0.03 -0.07 -0.01 -0.09 0.11 6 6 0.02 0.07 -0.04 0.04 0.01 0.08 -0.04 0.11 -0.12 7 6 0.00 -0.15 0.16 0.02 0.12 0.03 -0.02 -0.07 0.12 8 7 -0.02 -0.01 -0.06 -0.05 -0.02 0.00 0.02 -0.01 -0.04 9 8 -0.02 0.02 -0.04 0.01 0.01 -0.04 -0.03 0.03 -0.01 10 8 -0.03 -0.08 0.05 -0.01 -0.07 0.03 -0.02 -0.01 0.02 11 1 0.03 -0.02 0.08 0.08 0.14 -0.02 -0.11 0.09 0.12 12 1 0.04 0.16 -0.16 -0.05 -0.09 0.15 -0.05 0.35 -0.45 13 1 0.02 0.22 -0.23 0.14 0.00 -0.11 -0.01 -0.09 0.04 14 1 0.00 -0.39 0.56 0.10 -0.15 0.17 0.10 0.25 -0.32 15 1 0.03 0.20 -0.26 0.20 0.01 0.09 0.07 0.20 -0.16 16 6 -0.02 -0.01 -0.05 -0.03 -0.01 0.14 0.04 0.01 -0.03 17 1 -0.01 0.00 -0.11 -0.06 -0.02 0.30 0.01 0.01 0.07 18 1 -0.02 -0.02 -0.12 0.00 0.04 0.33 0.06 0.06 -0.01 19 1 -0.08 -0.05 0.00 0.16 0.10 -0.01 0.10 0.08 -0.09 20 6 -0.01 -0.01 0.05 -0.10 -0.01 -0.19 -0.10 -0.01 -0.08 21 1 -0.09 -0.06 0.00 0.07 0.08 -0.07 -0.19 0.06 -0.09 22 1 -0.02 -0.03 0.11 -0.08 0.10 -0.30 -0.05 0.09 0.10 23 1 0.00 -0.02 0.12 -0.19 0.01 -0.34 -0.23 0.00 -0.20 24 1 0.04 0.04 0.01 -0.27 -0.11 -0.03 0.04 -0.09 -0.11 16 17 18 A A A Frequencies -- 549.3331 615.1199 667.2764 Red. masses -- 3.1698 6.2836 5.7606 Frc consts -- 0.5636 1.4008 1.5112 IR Inten -- 20.0901 6.1236 21.2561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.22 0.03 0.04 -0.05 0.00 -0.02 0.02 0.00 2 6 -0.15 -0.02 0.02 -0.01 -0.13 -0.13 0.01 -0.04 0.07 3 6 -0.02 -0.14 -0.04 0.16 -0.24 -0.16 0.06 0.02 -0.02 4 6 0.02 -0.04 -0.07 0.24 0.12 0.09 0.08 0.04 0.05 5 6 0.16 -0.04 0.06 0.02 0.10 0.07 -0.09 0.07 -0.05 6 6 0.07 0.11 -0.03 -0.23 0.22 0.17 -0.12 0.01 0.06 7 6 0.00 -0.05 0.07 -0.24 -0.09 -0.04 -0.05 0.01 -0.08 8 7 0.06 -0.03 -0.04 -0.09 0.07 0.07 0.40 -0.26 -0.16 9 8 -0.04 0.00 0.01 0.05 -0.01 0.00 -0.11 0.09 0.07 10 8 -0.03 0.00 0.02 0.04 0.04 -0.07 -0.11 0.10 0.03 11 1 0.11 -0.07 0.00 -0.13 -0.29 -0.03 -0.11 -0.01 -0.03 12 1 0.01 0.22 -0.21 -0.16 0.25 0.19 -0.07 -0.33 0.54 13 1 0.16 0.01 0.03 -0.01 -0.19 -0.18 -0.10 -0.27 0.13 14 1 -0.10 0.17 -0.20 0.08 0.22 0.16 0.12 -0.15 0.25 15 1 0.06 -0.05 -0.11 0.00 -0.31 -0.17 0.03 -0.01 0.00 16 6 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.21 0.01 -0.23 -0.05 -0.01 0.06 0.02 0.00 -0.02 18 1 -0.03 -0.21 0.22 0.01 0.03 -0.07 0.00 -0.01 0.07 19 1 0.10 -0.12 -0.01 -0.03 0.03 0.01 0.04 -0.02 -0.02 20 6 0.02 0.00 0.01 0.02 -0.01 0.00 -0.02 -0.01 -0.03 21 1 0.13 -0.14 0.00 0.01 0.02 0.01 -0.03 -0.01 -0.03 22 1 -0.06 -0.21 -0.26 0.02 0.00 0.03 -0.02 -0.02 -0.03 23 1 0.27 -0.02 0.25 0.00 -0.01 -0.04 -0.02 -0.01 -0.02 24 1 -0.13 0.23 0.02 0.09 -0.05 0.02 -0.02 0.02 -0.03 19 20 21 A A A Frequencies -- 704.0421 760.5531 780.2286 Red. masses -- 4.7894 3.6318 2.6546 Frc consts -- 1.3987 1.2377 0.9521 IR Inten -- 46.9390 112.5947 1.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.00 0.07 -0.07 -0.01 -0.06 0.07 0.02 2 6 -0.09 -0.17 0.21 -0.04 0.07 -0.05 0.01 -0.16 0.19 3 6 -0.10 -0.06 -0.14 -0.03 -0.03 0.00 0.04 0.04 -0.04 4 6 -0.10 -0.16 -0.07 -0.03 0.00 -0.10 0.04 0.07 0.04 5 6 0.14 0.02 -0.06 0.08 -0.01 0.00 -0.05 0.05 -0.04 6 6 -0.04 0.08 0.11 -0.01 0.13 -0.05 0.05 -0.02 -0.11 7 6 0.01 0.26 0.04 -0.07 0.00 0.05 0.01 -0.03 -0.10 8 7 -0.04 -0.06 0.06 0.06 0.17 -0.15 -0.09 0.09 0.03 9 8 0.04 0.07 -0.01 -0.12 -0.16 -0.03 0.01 -0.04 -0.01 10 8 -0.02 0.00 -0.05 0.07 -0.02 0.19 0.04 0.00 0.01 11 1 0.04 0.34 -0.01 -0.04 0.09 -0.01 -0.12 0.03 -0.04 12 1 -0.29 -0.09 0.18 -0.07 -0.18 0.32 0.19 -0.32 0.37 13 1 0.14 -0.01 0.03 0.10 -0.34 0.43 -0.03 -0.28 0.42 14 1 -0.25 -0.15 0.09 -0.11 -0.15 0.18 0.08 -0.14 0.26 15 1 0.01 0.08 -0.28 0.00 -0.21 0.30 -0.02 0.04 -0.09 16 6 0.09 0.05 -0.15 0.02 0.00 -0.02 0.00 0.02 -0.01 17 1 0.06 0.05 -0.08 -0.09 0.00 0.08 0.17 0.02 -0.15 18 1 0.09 0.06 -0.13 0.06 0.15 -0.18 -0.05 -0.18 0.20 19 1 0.09 0.07 -0.16 -0.03 0.06 -0.02 0.08 -0.06 -0.03 20 6 0.05 0.01 0.07 0.04 0.00 0.03 -0.04 -0.01 -0.05 21 1 -0.02 0.08 0.07 -0.02 0.06 0.04 -0.03 -0.05 -0.07 22 1 0.09 0.11 0.23 0.08 0.10 0.16 -0.08 -0.10 -0.12 23 1 -0.08 0.02 -0.03 -0.08 0.01 -0.06 0.05 -0.02 0.04 24 1 0.17 -0.08 -0.08 -0.01 -0.08 0.02 0.09 0.10 -0.06 22 23 24 A A A Frequencies -- 806.2870 869.1711 912.3792 Red. masses -- 2.3357 2.8429 1.3630 Frc consts -- 0.8946 1.2654 0.6685 IR Inten -- 104.9161 28.7049 2.3807 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.19 0.13 -0.09 0.02 0.02 0.02 2 6 0.01 0.05 -0.06 0.04 -0.02 -0.01 0.02 -0.05 0.04 3 6 -0.02 0.01 0.02 -0.02 -0.05 0.00 0.01 0.05 -0.09 4 6 -0.02 0.04 -0.09 -0.07 -0.05 -0.02 -0.01 0.04 -0.05 5 6 0.04 0.00 0.00 0.02 0.01 -0.02 -0.02 -0.03 0.03 6 6 0.01 0.08 -0.10 -0.02 0.06 0.01 -0.02 -0.03 0.06 7 6 0.00 -0.07 0.13 0.00 0.05 0.03 0.03 0.02 0.01 8 7 -0.05 -0.10 0.08 0.00 -0.01 0.01 0.01 0.00 -0.01 9 8 0.07 0.10 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 10 8 -0.06 -0.02 -0.11 0.00 0.00 0.00 0.01 0.01 0.01 11 1 -0.06 -0.17 0.22 -0.01 0.11 0.01 0.08 0.08 -0.05 12 1 0.02 -0.17 0.24 -0.09 -0.07 0.14 -0.07 0.23 -0.31 13 1 0.06 -0.36 0.52 0.02 -0.03 0.10 -0.03 0.08 -0.15 14 1 -0.03 -0.20 0.24 -0.12 0.03 -0.07 -0.02 -0.19 0.25 15 1 -0.02 -0.24 0.40 -0.01 0.10 -0.23 -0.07 -0.45 0.61 16 6 0.00 0.00 0.00 -0.06 -0.08 0.22 -0.01 0.02 0.02 17 1 -0.03 0.00 0.03 -0.08 -0.08 0.06 0.09 0.02 -0.14 18 1 0.01 0.03 -0.04 -0.07 -0.05 -0.03 -0.04 -0.11 0.07 19 1 -0.02 0.01 0.01 -0.22 -0.18 0.36 -0.02 -0.10 0.07 20 6 0.01 0.00 0.01 -0.02 0.00 -0.15 -0.02 -0.01 -0.04 21 1 0.01 0.02 0.02 -0.34 -0.24 -0.40 -0.05 -0.02 -0.06 22 1 0.01 0.02 0.02 -0.03 -0.09 0.10 -0.02 -0.01 -0.01 23 1 -0.01 0.00 -0.02 0.00 -0.02 0.16 -0.02 -0.01 -0.02 24 1 -0.04 -0.02 0.00 0.25 0.12 0.04 0.13 0.04 -0.08 25 26 27 A A A Frequencies -- 952.1041 969.4347 976.4077 Red. masses -- 1.1721 2.7748 1.8754 Frc consts -- 0.6260 1.5364 1.0534 IR Inten -- 1.8745 10.1021 6.1799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.03 -0.01 0.08 0.04 0.01 0.11 2 6 0.01 0.01 -0.02 0.06 -0.03 -0.08 -0.02 0.01 0.05 3 6 0.00 -0.02 0.01 0.03 -0.12 -0.04 -0.01 0.06 0.02 4 6 -0.01 -0.01 0.01 0.02 0.02 0.01 -0.03 -0.03 -0.01 5 6 0.00 0.01 0.00 -0.16 0.01 -0.01 0.07 0.00 0.00 6 6 0.00 0.01 -0.01 -0.05 0.01 -0.03 0.02 0.00 0.02 7 6 0.00 0.00 0.01 0.18 0.12 0.16 -0.09 -0.05 -0.08 8 7 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.01 9 8 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.01 0.00 0.02 10 8 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 -0.01 11 1 -0.02 0.00 0.02 0.22 0.22 0.10 -0.10 -0.08 -0.07 12 1 0.00 -0.04 0.06 -0.15 -0.06 0.01 0.07 0.03 0.01 13 1 0.00 0.00 0.02 -0.17 -0.16 0.12 0.08 0.09 -0.04 14 1 -0.01 0.04 -0.06 0.05 0.01 -0.03 -0.04 -0.01 -0.01 15 1 0.00 0.06 -0.11 -0.06 -0.07 -0.19 0.05 0.04 0.10 16 6 0.02 0.06 0.04 0.05 0.01 -0.04 0.12 0.01 -0.03 17 1 0.12 0.08 -0.44 -0.10 0.01 0.02 -0.22 0.01 0.02 18 1 -0.06 -0.17 -0.09 0.07 0.11 -0.21 0.16 0.27 -0.52 19 1 -0.19 -0.30 0.30 -0.10 0.03 0.04 -0.25 0.00 0.19 20 6 -0.03 -0.07 0.01 -0.10 0.02 -0.01 -0.10 -0.02 -0.07 21 1 0.16 0.22 0.22 0.22 -0.07 0.09 0.11 -0.06 0.00 22 1 0.04 0.15 -0.07 -0.21 -0.21 -0.47 -0.17 -0.17 -0.36 23 1 -0.17 -0.03 -0.40 0.24 0.00 0.08 0.12 -0.03 -0.03 24 1 0.01 0.04 -0.38 0.11 -0.01 0.25 0.01 -0.02 0.35 28 29 30 A A A Frequencies -- 1013.0909 1028.5393 1043.9732 Red. masses -- 1.4328 2.4008 2.1513 Frc consts -- 0.8664 1.4964 1.3814 IR Inten -- 2.6469 3.0065 11.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.00 -0.03 0.00 -0.04 0.00 2 6 -0.01 -0.01 0.00 -0.02 -0.04 -0.04 0.09 -0.05 -0.04 3 6 0.01 0.00 -0.07 -0.12 0.01 0.04 -0.07 0.11 0.10 4 6 0.01 0.01 0.06 0.07 0.18 0.10 -0.01 -0.02 -0.05 5 6 0.00 -0.06 0.08 0.16 -0.08 -0.07 0.07 -0.09 0.01 6 6 0.03 0.02 -0.12 0.00 -0.12 -0.04 -0.10 0.14 0.03 7 6 -0.02 0.04 0.04 -0.04 0.06 0.03 0.07 -0.07 -0.04 8 7 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.17 0.04 0.14 -0.16 0.10 0.10 0.26 -0.16 -0.14 12 1 0.04 -0.41 0.44 -0.36 -0.11 -0.30 -0.18 -0.13 0.35 13 1 -0.01 0.43 -0.47 0.16 -0.28 -0.11 0.03 -0.04 -0.46 14 1 -0.04 0.20 -0.11 -0.07 0.15 0.35 0.10 -0.20 0.04 15 1 -0.06 -0.21 0.19 -0.50 0.00 -0.19 -0.13 0.19 -0.05 16 6 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.02 -0.01 17 1 -0.03 -0.01 0.03 -0.03 -0.01 -0.02 0.14 0.02 -0.08 18 1 0.02 0.03 -0.04 0.01 0.01 -0.07 -0.08 -0.15 0.22 19 1 -0.02 0.01 0.01 -0.06 -0.04 0.08 0.10 -0.03 -0.08 20 6 0.01 0.00 0.00 -0.01 0.02 0.02 -0.04 0.03 0.02 21 1 -0.01 0.01 -0.01 0.05 -0.01 0.03 0.12 -0.05 0.05 22 1 0.01 0.01 0.03 -0.03 -0.05 -0.08 -0.11 -0.12 -0.22 23 1 -0.02 0.00 -0.01 0.07 0.01 0.05 0.17 0.02 0.10 24 1 -0.03 0.00 0.00 0.08 0.00 -0.04 0.21 -0.01 -0.03 31 32 33 A A A Frequencies -- 1054.6929 1084.5568 1107.2274 Red. masses -- 1.5159 2.0305 1.7826 Frc consts -- 0.9935 1.4072 1.2876 IR Inten -- 3.6232 33.7064 0.3540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.04 -0.05 0.18 -0.02 0.02 0.14 2 6 -0.02 0.02 0.01 0.11 0.03 -0.06 -0.08 0.03 0.01 3 6 0.02 -0.09 0.05 0.00 -0.03 0.01 -0.04 0.00 0.00 4 6 0.00 0.09 -0.13 -0.04 -0.02 0.00 0.03 0.03 0.04 5 6 -0.03 -0.03 0.08 0.05 0.03 0.01 -0.01 -0.04 -0.02 6 6 0.02 -0.01 -0.02 0.02 -0.03 0.00 -0.03 0.02 -0.01 7 6 -0.02 0.01 0.00 -0.09 0.03 0.03 0.10 -0.02 -0.01 8 7 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 9 8 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 11 1 -0.04 0.07 -0.01 -0.37 -0.02 0.24 0.34 -0.29 -0.05 12 1 0.09 0.00 0.00 0.00 -0.01 -0.05 -0.10 -0.06 0.06 13 1 -0.03 0.30 -0.22 0.07 0.18 0.16 -0.04 -0.23 -0.17 14 1 -0.04 -0.46 0.61 -0.12 0.08 -0.05 0.04 0.07 -0.02 15 1 0.10 0.21 -0.36 -0.06 0.01 -0.10 -0.09 0.01 -0.05 16 6 0.01 0.00 0.00 -0.06 0.08 -0.07 0.04 0.04 -0.03 17 1 -0.02 0.00 0.01 0.28 0.08 -0.15 0.01 0.05 -0.10 18 1 0.02 0.03 -0.04 -0.12 -0.23 0.40 0.03 0.03 -0.08 19 1 -0.01 0.01 0.01 0.23 -0.01 -0.21 -0.04 -0.02 0.04 20 6 0.01 -0.01 -0.01 -0.02 -0.01 -0.08 0.07 -0.05 -0.10 21 1 -0.04 0.02 -0.02 -0.13 -0.11 -0.18 -0.34 -0.04 -0.28 22 1 0.03 0.04 0.06 -0.05 -0.10 0.00 0.16 0.14 0.41 23 1 -0.06 -0.01 -0.04 -0.04 -0.03 0.02 -0.28 -0.05 -0.06 24 1 -0.06 0.00 0.03 0.23 -0.03 0.23 -0.16 0.00 0.25 34 35 36 A A A Frequencies -- 1135.5842 1169.4080 1202.3069 Red. masses -- 1.2320 1.9067 1.3310 Frc consts -- 0.9361 1.5363 1.1336 IR Inten -- 51.9399 8.4717 47.3009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 0.01 0.18 0.03 0.07 -0.01 -0.02 2 6 0.04 0.01 -0.03 0.13 -0.04 0.02 -0.06 0.04 0.03 3 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.07 -0.02 -0.01 4 6 -0.01 0.00 0.01 -0.05 -0.01 -0.01 -0.05 0.05 0.03 5 6 0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.01 -0.02 -0.03 0.01 0.02 -0.02 -0.02 -0.03 7 6 -0.04 -0.06 0.01 0.03 0.00 -0.02 0.03 -0.02 -0.02 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.03 0.00 0.07 -0.01 0.00 -0.03 0.01 0.00 0.01 10 8 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 11 1 0.18 0.79 -0.51 -0.11 -0.19 0.17 0.20 -0.11 -0.10 12 1 0.03 -0.03 0.05 -0.16 0.00 -0.03 -0.20 -0.10 -0.04 13 1 0.00 -0.05 -0.01 0.03 0.01 0.00 0.00 -0.10 -0.06 14 1 -0.04 0.07 -0.03 -0.13 0.03 0.04 -0.53 0.34 0.24 15 1 -0.10 -0.05 -0.01 -0.18 -0.06 -0.04 0.50 0.11 0.09 16 6 -0.01 0.00 -0.02 -0.03 -0.09 -0.04 -0.04 0.00 0.00 17 1 0.01 0.00 0.04 -0.14 -0.10 0.39 0.11 0.01 -0.03 18 1 0.00 0.01 0.06 0.06 0.16 0.10 -0.03 -0.03 0.09 19 1 0.05 0.04 -0.07 0.08 0.23 -0.21 0.11 0.02 -0.10 20 6 0.00 -0.03 -0.01 -0.02 -0.11 0.02 -0.04 -0.02 0.01 21 1 -0.03 0.04 0.00 0.08 0.22 0.20 0.11 0.03 0.10 22 1 0.03 0.06 0.02 0.06 0.18 -0.06 -0.03 0.02 -0.10 23 1 -0.07 -0.02 -0.08 -0.21 -0.07 -0.41 0.05 -0.01 -0.08 24 1 -0.07 0.02 0.06 -0.24 0.15 0.00 0.14 -0.01 0.13 37 38 39 A A A Frequencies -- 1215.1649 1228.2023 1304.7446 Red. masses -- 1.0863 1.9128 1.2634 Frc consts -- 0.9451 1.7001 1.2672 IR Inten -- 1.8915 3.4545 7.4611 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.15 0.04 -0.01 0.03 -0.01 -0.11 2 6 0.00 0.02 0.01 -0.17 0.02 0.00 0.04 0.01 0.04 3 6 -0.03 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 -0.02 4 6 -0.01 0.00 0.00 0.08 0.01 0.01 -0.01 -0.01 -0.01 5 6 -0.02 -0.03 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 6 6 0.03 0.02 0.03 0.05 -0.01 -0.01 -0.01 0.01 0.01 7 6 0.01 0.02 0.01 -0.03 0.04 0.02 0.01 0.00 -0.01 8 7 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.22 0.08 0.15 0.20 -0.13 -0.07 -0.01 -0.04 0.02 12 1 0.61 0.24 0.12 0.10 0.00 0.00 0.00 0.02 0.00 13 1 -0.08 -0.51 -0.39 -0.02 0.07 0.06 0.00 0.03 0.02 14 1 -0.15 0.08 0.06 0.50 -0.24 -0.18 -0.02 -0.02 0.01 15 1 -0.02 0.00 -0.01 -0.15 -0.02 -0.01 -0.24 -0.11 -0.06 16 6 -0.01 0.00 0.00 -0.06 -0.02 -0.01 -0.02 0.07 0.03 17 1 0.02 0.00 0.01 0.14 -0.02 0.05 0.13 0.08 -0.23 18 1 -0.01 0.00 0.03 -0.03 0.01 0.13 -0.07 -0.10 0.00 19 1 0.03 0.01 -0.03 0.19 0.08 -0.20 0.05 -0.12 0.06 20 6 -0.01 -0.01 0.00 -0.06 -0.07 0.01 -0.01 -0.01 0.03 21 1 0.02 0.01 0.02 0.16 0.10 0.18 0.06 0.02 0.07 22 1 -0.01 -0.01 -0.03 -0.01 0.08 -0.13 0.01 0.03 -0.03 23 1 0.00 0.00 -0.03 0.02 -0.05 -0.25 0.03 0.00 -0.05 24 1 0.04 0.01 0.02 0.37 0.04 0.24 -0.54 -0.16 0.68 40 41 42 A A A Frequencies -- 1328.4258 1357.9129 1393.6560 Red. masses -- 1.6204 4.8713 1.5776 Frc consts -- 1.6848 5.2922 1.8054 IR Inten -- 78.6652 243.6163 9.4794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.04 -0.08 0.01 -0.01 0.11 0.00 0.05 2 6 -0.03 -0.12 -0.10 0.04 -0.04 -0.03 -0.05 0.02 0.01 3 6 -0.01 0.05 0.03 0.01 -0.01 0.00 -0.08 -0.03 -0.03 4 6 -0.02 0.02 0.02 -0.04 0.01 0.00 0.02 0.00 0.00 5 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.06 0.05 6 6 0.02 0.01 0.02 0.04 0.04 0.06 0.00 0.00 0.01 7 6 0.02 -0.01 0.01 0.07 0.03 -0.06 0.09 -0.07 -0.04 8 7 -0.01 -0.04 0.03 0.05 0.22 -0.17 -0.01 -0.01 0.01 9 8 -0.02 0.00 -0.05 0.12 0.01 0.25 -0.01 0.00 -0.02 10 8 0.03 0.04 0.02 -0.18 -0.22 -0.10 0.01 0.01 0.00 11 1 -0.30 0.28 0.11 -0.46 -0.05 0.34 -0.39 0.26 0.15 12 1 -0.10 -0.02 -0.02 -0.42 -0.05 -0.09 -0.29 -0.09 -0.06 13 1 0.01 -0.05 -0.04 -0.05 -0.14 -0.13 -0.02 -0.15 -0.13 14 1 0.17 -0.09 -0.07 0.15 -0.11 -0.08 0.20 -0.11 -0.07 15 1 0.50 0.19 0.18 0.11 0.02 0.01 0.26 0.05 0.07 16 6 0.01 0.01 0.02 0.00 -0.01 0.01 -0.03 0.00 0.00 17 1 -0.02 0.02 -0.09 0.04 0.00 -0.09 0.11 0.00 -0.01 18 1 -0.01 -0.02 -0.06 0.02 0.07 -0.10 -0.01 0.04 -0.02 19 1 -0.03 0.00 0.04 0.01 0.04 -0.01 0.11 -0.01 -0.08 20 6 0.04 -0.05 0.01 0.02 -0.02 0.00 -0.02 0.04 0.01 21 1 -0.06 0.11 0.04 -0.05 0.09 0.02 -0.01 -0.13 -0.07 22 1 0.09 0.08 0.06 0.03 0.01 0.02 -0.08 -0.12 -0.13 23 1 -0.14 -0.04 -0.10 -0.09 -0.02 0.01 0.03 0.04 -0.03 24 1 0.25 0.02 0.49 0.21 0.03 0.14 -0.52 -0.05 -0.27 43 44 45 A A A Frequencies -- 1425.3447 1426.3863 1452.2293 Red. masses -- 1.6750 1.4313 1.2263 Frc consts -- 2.0049 1.7158 1.5238 IR Inten -- 15.8071 4.9312 14.9331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.04 0.01 0.01 0.01 0.00 -0.02 2 6 -0.03 0.10 0.05 0.02 -0.06 -0.03 0.01 0.00 0.00 3 6 -0.06 -0.03 -0.02 0.01 0.00 0.00 -0.03 0.00 0.00 4 6 0.07 -0.03 -0.02 -0.05 0.02 0.01 0.02 0.00 0.00 5 6 0.02 0.03 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 6 6 -0.09 -0.02 0.00 0.09 0.01 0.00 -0.01 -0.01 -0.01 7 6 0.10 -0.07 -0.04 -0.08 0.04 0.03 -0.01 0.01 0.01 8 7 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 10 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 1 -0.27 0.18 0.11 0.19 -0.13 -0.08 0.10 -0.07 -0.04 12 1 0.03 0.01 0.02 -0.14 -0.07 -0.06 0.06 0.01 0.00 13 1 0.03 0.14 0.09 -0.05 -0.24 -0.17 0.00 0.02 0.02 14 1 -0.09 0.08 0.05 0.14 -0.10 -0.07 -0.01 0.02 0.02 15 1 -0.11 -0.04 -0.02 0.21 0.06 0.04 0.09 0.03 0.03 16 6 0.04 0.03 -0.06 0.02 0.04 -0.07 0.02 0.02 -0.04 17 1 -0.20 0.00 0.35 -0.13 0.01 0.35 -0.12 0.01 0.21 18 1 -0.02 -0.21 0.33 -0.02 -0.18 0.36 -0.02 -0.14 0.20 19 1 -0.30 -0.22 0.24 -0.26 -0.23 0.21 -0.16 -0.13 0.13 20 6 -0.02 -0.03 -0.03 -0.04 0.00 -0.04 0.06 0.03 0.10 21 1 0.14 0.14 0.13 0.18 0.04 0.08 -0.37 -0.22 -0.23 22 1 0.04 0.09 0.16 0.02 0.09 0.18 -0.07 -0.22 -0.46 23 1 0.07 -0.04 0.13 0.17 -0.01 0.15 -0.29 0.06 -0.42 24 1 0.32 0.02 0.17 -0.30 -0.03 -0.04 0.01 -0.01 0.06 46 47 48 A A A Frequencies -- 1462.5007 1509.5242 1512.8542 Red. masses -- 1.7154 1.6533 1.2067 Frc consts -- 2.1618 2.2197 1.6272 IR Inten -- 43.4666 160.4420 76.6300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.00 2 6 0.02 0.10 0.06 -0.09 -0.01 -0.02 -0.05 0.00 -0.01 3 6 0.05 -0.03 -0.02 0.14 0.02 0.02 0.07 0.01 0.01 4 6 -0.05 -0.03 -0.03 -0.08 0.03 0.02 -0.04 0.02 0.01 5 6 -0.03 0.10 0.07 -0.02 -0.08 -0.06 0.00 -0.04 -0.03 6 6 0.11 0.01 0.00 0.04 0.05 0.05 0.01 0.03 0.02 7 6 -0.03 -0.04 -0.02 0.03 -0.02 -0.02 0.02 -0.02 -0.01 8 7 -0.01 -0.04 0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 9 8 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 10 8 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.06 -0.16 0.10 0.06 -0.11 0.08 0.04 12 1 -0.46 -0.20 -0.11 -0.08 0.03 0.02 -0.03 0.02 0.02 13 1 -0.10 -0.45 -0.35 0.00 0.08 0.06 0.00 0.05 0.04 14 1 0.04 -0.10 -0.07 0.01 -0.03 -0.02 0.03 -0.02 -0.02 15 1 -0.30 -0.13 -0.11 -0.27 -0.08 -0.09 -0.12 -0.04 -0.04 16 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.02 -0.04 -0.02 17 1 -0.06 0.00 -0.07 0.42 0.00 0.41 0.02 -0.01 -0.29 18 1 0.00 -0.02 -0.04 0.04 0.22 -0.07 0.12 0.20 0.43 19 1 0.00 0.07 -0.01 0.04 -0.48 0.11 -0.41 0.37 0.09 20 6 0.02 -0.01 0.02 0.03 0.00 0.00 -0.01 0.03 0.01 21 1 -0.08 0.01 -0.02 -0.09 0.17 0.03 0.22 -0.32 -0.05 22 1 0.00 -0.03 -0.08 -0.04 -0.14 -0.15 -0.04 -0.14 0.22 23 1 -0.08 0.00 -0.06 -0.21 0.00 0.14 0.01 0.04 -0.28 24 1 0.39 0.03 0.10 0.01 0.00 -0.06 0.00 -0.01 0.02 49 50 51 A A A Frequencies -- 1524.9131 1535.4281 1539.0755 Red. masses -- 1.2687 1.0541 1.0847 Frc consts -- 1.7382 1.4641 1.5138 IR Inten -- 45.2432 29.9630 30.2061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.02 0.02 -0.01 0.04 0.00 0.00 2 6 0.05 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 3 6 -0.08 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 4 6 0.05 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.02 0.01 5 6 0.01 0.05 0.04 0.00 0.01 0.01 0.00 -0.02 -0.02 6 6 -0.02 -0.03 -0.03 0.00 -0.01 -0.01 0.01 0.01 0.01 7 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.13 -0.08 -0.06 0.03 0.00 -0.02 0.01 0.00 -0.01 12 1 0.04 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.01 0.01 13 1 0.00 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.02 0.02 14 1 -0.03 0.02 0.02 -0.02 0.01 0.01 0.04 -0.02 -0.01 15 1 0.13 0.05 0.05 0.01 0.01 0.01 -0.01 -0.01 -0.01 16 6 -0.03 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.00 0.01 17 1 0.49 -0.02 -0.06 -0.02 0.00 0.19 -0.37 0.00 -0.15 18 1 0.16 0.51 0.15 -0.07 -0.11 -0.25 -0.07 -0.29 0.08 19 1 -0.24 -0.02 0.13 0.23 -0.23 -0.05 0.02 0.24 -0.08 20 6 0.02 0.00 -0.02 0.00 0.04 -0.01 0.03 0.01 -0.03 21 1 0.09 0.20 0.11 0.45 -0.32 0.04 0.07 0.34 0.16 22 1 -0.07 -0.27 0.01 -0.11 -0.39 0.41 -0.12 -0.40 -0.09 23 1 -0.33 -0.01 0.19 -0.24 0.04 -0.27 -0.49 -0.02 0.32 24 1 0.01 -0.01 0.06 0.07 0.03 0.04 -0.07 -0.01 -0.03 52 53 54 A A A Frequencies -- 1562.3473 1666.9139 1777.4513 Red. masses -- 2.8366 5.2481 13.0861 Frc consts -- 4.0794 8.5916 24.3589 IR Inten -- 14.7100 80.9292 211.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 0.03 0.01 0.01 0.00 0.00 0.00 2 6 -0.09 -0.12 -0.09 -0.13 -0.11 -0.08 0.00 0.00 0.01 3 6 0.02 0.13 0.10 0.23 0.09 0.07 -0.01 0.00 -0.01 4 6 0.20 -0.16 -0.11 -0.15 -0.04 -0.03 0.00 0.00 0.00 5 6 -0.11 0.06 0.04 0.19 0.24 0.18 0.00 0.00 -0.01 6 6 0.09 0.02 0.01 -0.26 -0.19 -0.14 0.01 0.00 0.01 7 6 -0.01 0.02 0.01 0.06 0.04 0.04 -0.02 -0.02 -0.01 8 7 0.00 0.01 0.00 0.01 0.03 -0.02 0.46 0.33 0.55 9 8 0.00 0.00 0.00 0.01 0.00 0.02 -0.17 -0.03 -0.33 10 8 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.22 -0.25 -0.14 11 1 -0.09 0.08 0.04 0.12 0.06 0.00 0.08 0.25 -0.17 12 1 -0.24 -0.08 -0.06 0.43 0.01 -0.03 0.01 0.00 0.00 13 1 -0.14 0.00 0.00 0.15 -0.34 -0.26 0.00 0.00 0.00 14 1 -0.62 0.35 0.25 0.09 -0.21 -0.15 0.00 0.00 0.00 15 1 -0.35 0.05 0.02 -0.33 -0.06 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 17 1 -0.07 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 0.07 18 1 -0.01 -0.05 0.07 0.00 -0.03 0.04 -0.01 -0.01 -0.03 19 1 -0.03 0.07 -0.01 -0.01 0.00 0.00 0.04 -0.06 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 22 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.04 0.00 23 1 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.04 0.01 -0.03 24 1 -0.17 -0.01 -0.03 -0.12 0.00 -0.03 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3044.2146 3062.1116 3071.0699 Red. masses -- 1.0832 1.0371 1.0338 Frc consts -- 5.9143 5.7295 5.7445 IR Inten -- 3.2945 8.0086 6.3924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 0.00 0.10 0.01 0.00 0.06 0.01 -0.01 0.59 0.04 18 1 -0.01 0.00 0.00 0.04 -0.01 0.00 0.51 -0.17 -0.03 19 1 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.29 -0.18 -0.47 20 6 0.00 -0.01 0.00 0.01 0.02 0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.25 0.25 -0.53 -0.02 -0.02 0.05 22 1 0.00 0.00 0.00 -0.41 0.14 0.04 0.03 -0.01 0.00 23 1 0.00 0.11 0.01 0.00 -0.63 -0.03 0.00 0.05 0.00 24 1 0.12 -0.97 -0.09 0.01 -0.07 -0.01 -0.01 0.05 0.00 58 59 60 A A A Frequencies -- 3131.3538 3146.4339 3151.2834 Red. masses -- 1.1042 1.1014 1.1044 Frc consts -- 6.3791 6.4245 6.4615 IR Inten -- 10.2998 2.7383 10.0203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.08 -0.04 17 1 0.00 0.05 0.00 0.00 0.18 0.01 -0.01 0.75 0.03 18 1 -0.04 0.01 0.00 -0.16 0.05 0.01 -0.22 0.05 0.01 19 1 0.02 0.01 0.03 0.02 0.00 0.02 0.29 0.16 0.46 20 6 0.02 0.08 -0.04 -0.08 0.03 0.03 0.01 -0.01 0.00 21 1 -0.27 -0.26 0.58 0.11 0.13 -0.27 -0.01 -0.01 0.02 22 1 0.03 0.01 -0.01 0.83 -0.27 -0.06 -0.17 0.05 0.01 23 1 0.00 -0.70 -0.05 -0.02 -0.26 -0.01 0.00 0.10 0.01 24 1 0.01 -0.07 -0.01 0.00 -0.01 0.00 -0.01 0.09 0.01 61 62 63 A A A Frequencies -- 3153.3857 3197.0862 3210.6255 Red. masses -- 1.1037 1.0874 1.0900 Frc consts -- 6.4663 6.5488 6.6200 IR Inten -- 4.6789 8.1705 0.1496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.07 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.53 0.33 0.76 -0.03 -0.02 -0.04 12 1 0.00 0.00 0.00 0.04 -0.10 -0.07 0.04 -0.08 -0.06 13 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.16 0.01 0.01 14 1 0.00 0.00 0.00 0.02 0.02 0.02 0.48 0.50 0.39 15 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.19 -0.44 -0.29 16 6 0.08 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.75 0.25 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.27 -0.18 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 -0.13 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.00 0.00 24 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 65 66 A A A Frequencies -- 3220.5347 3222.5405 3241.3418 Red. masses -- 1.0912 1.0942 1.0978 Frc consts -- 6.6682 6.6949 6.7954 IR Inten -- 0.9802 2.8354 2.2227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.02 0.02 -0.05 -0.03 0.00 0.00 0.00 4 6 0.01 0.01 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 6 6 0.02 -0.05 -0.04 0.02 -0.03 -0.03 -0.01 0.02 0.02 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.04 0.08 0.03 0.02 0.04 -0.02 -0.01 -0.02 12 1 -0.28 0.57 0.44 -0.19 0.38 0.29 0.11 -0.23 -0.18 13 1 0.33 -0.02 -0.03 0.04 -0.01 0.00 0.92 -0.06 -0.07 14 1 -0.10 -0.10 -0.08 0.33 0.34 0.27 0.11 0.11 0.09 15 1 0.17 -0.39 -0.26 -0.23 0.51 0.33 -0.02 0.04 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 166.08680 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1471.084511998.770812605.30151 X 0.99939 -0.03488 -0.00136 Y 0.03491 0.99859 0.03995 Z -0.00004 -0.03997 0.99920 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05888 0.04333 0.03325 Rotational constants (GHZ): 1.22681 0.90293 0.69272 Zero-point vibrational energy 521514.4 (Joules/Mol) 124.64493 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.74 66.31 91.04 172.58 229.37 (Kelvin) 306.74 342.95 368.57 404.20 411.16 467.16 523.09 533.60 670.18 702.37 790.37 885.02 960.06 1012.96 1094.26 1122.57 1160.07 1250.54 1312.71 1369.86 1394.80 1404.83 1457.61 1479.84 1502.04 1517.47 1560.43 1593.05 1633.85 1682.52 1729.85 1748.35 1767.11 1877.23 1911.31 1953.73 2005.16 2050.75 2052.25 2089.43 2104.21 2171.87 2176.66 2194.01 2209.14 2214.38 2247.87 2398.31 2557.35 4379.94 4405.69 4418.58 4505.31 4527.01 4533.99 4537.01 4599.89 4619.37 4633.63 4636.51 4663.56 Zero-point correction= 0.198634 (Hartree/Particle) Thermal correction to Energy= 0.210696 Thermal correction to Enthalpy= 0.211640 Thermal correction to Gibbs Free Energy= 0.159720 Sum of electronic and zero-point Energies= -554.778806 Sum of electronic and thermal Energies= -554.766745 Sum of electronic and thermal Enthalpies= -554.765801 Sum of electronic and thermal Free Energies= -554.817721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 132.214 44.309 109.276 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.417 Vibrational 130.436 38.347 37.629 Vibration 1 0.594 1.982 5.395 Vibration 2 0.595 1.979 4.978 Vibration 3 0.597 1.972 4.352 Vibration 4 0.609 1.933 3.101 Vibration 5 0.621 1.892 2.557 Vibration 6 0.644 1.821 2.016 Vibration 7 0.656 1.782 1.815 Vibration 8 0.666 1.752 1.688 Vibration 9 0.681 1.709 1.528 Vibration 10 0.684 1.700 1.499 Vibration 11 0.709 1.626 1.286 Vibration 12 0.737 1.547 1.107 Vibration 13 0.743 1.532 1.076 Vibration 14 0.823 1.326 0.749 Vibration 15 0.844 1.276 0.688 Vibration 16 0.905 1.141 0.546 Vibration 17 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.342204D-73 -73.465715 -169.161060 Total V=0 0.793491D+18 17.899542 41.215218 Vib (Bot) 0.410536D-87 -87.386648 -201.215194 Vib (Bot) 1 0.554008D+01 0.743516 1.712009 Vib (Bot) 2 0.448687D+01 0.651944 1.501156 Vib (Bot) 3 0.326239D+01 0.513536 1.182460 Vib (Bot) 4 0.170376D+01 0.231408 0.532838 Vib (Bot) 5 0.126838D+01 0.103249 0.237740 Vib (Bot) 6 0.930400D+00 -0.031330 -0.072141 Vib (Bot) 7 0.823228D+00 -0.084480 -0.194522 Vib (Bot) 8 0.759630D+00 -0.119398 -0.274924 Vib (Bot) 9 0.684032D+00 -0.164924 -0.379751 Vib (Bot) 10 0.670723D+00 -0.173457 -0.399400 Vib (Bot) 11 0.577328D+00 -0.238577 -0.549344 Vib (Bot) 12 0.502942D+00 -0.298482 -0.687281 Vib (Bot) 13 0.490601D+00 -0.309272 -0.712125 Vib (Bot) 14 0.363396D+00 -0.439620 -1.012262 Vib (Bot) 15 0.340185D+00 -0.468284 -1.078264 Vib (Bot) 16 0.285861D+00 -0.543845 -1.252249 Vib (Bot) 17 0.238967D+00 -0.621662 -1.431430 Vib (V=0) 0.951937D+04 3.978608 9.161084 Vib (V=0) 1 0.606260D+01 0.782659 1.802138 Vib (V=0) 2 0.501465D+01 0.700240 1.612363 Vib (V=0) 3 0.380048D+01 0.579839 1.335128 Vib (V=0) 4 0.227561D+01 0.357098 0.822249 Vib (V=0) 5 0.186337D+01 0.270300 0.622388 Vib (V=0) 6 0.155624D+01 0.192077 0.442273 Vib (V=0) 7 0.146317D+01 0.165296 0.380608 Vib (V=0) 8 0.140942D+01 0.149039 0.343175 Vib (V=0) 9 0.134729D+01 0.129461 0.298095 Vib (V=0) 10 0.133658D+01 0.125995 0.290115 Vib (V=0) 11 0.126375D+01 0.101660 0.234080 Vib (V=0) 12 0.120919D+01 0.082495 0.189951 Vib (V=0) 13 0.120049D+01 0.079359 0.182731 Vib (V=0) 14 0.111811D+01 0.048483 0.111637 Vib (V=0) 15 0.110475D+01 0.043265 0.099622 Vib (V=0) 16 0.107595D+01 0.031791 0.073203 Vib (V=0) 17 0.105417D+01 0.022911 0.052754 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841314D+08 7.924958 18.247890 Rotational 0.990777D+06 5.995976 13.806244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003795 0.000031987 0.000020322 2 6 -0.000013355 0.000017266 -0.000014726 3 6 0.000003103 -0.000012200 0.000016450 4 6 0.000001770 0.000012498 -0.000005909 5 6 -0.000008853 -0.000002952 -0.000005658 6 6 0.000000242 -0.000002171 0.000001458 7 6 0.000017077 -0.000000427 0.000013481 8 7 -0.000027288 0.000017347 0.000003701 9 8 0.000020115 -0.000018810 0.000008910 10 8 0.000005525 0.000012991 -0.000006715 11 1 -0.000006150 -0.000017543 -0.000006187 12 1 0.000001627 0.000000021 -0.000000412 13 1 -0.000006216 -0.000005174 0.000000756 14 1 0.000000356 0.000009078 0.000001556 15 1 -0.000002983 -0.000004248 0.000000660 16 6 0.000000101 -0.000027704 -0.000022637 17 1 0.000004418 0.000002343 0.000004561 18 1 0.000003598 0.000003930 0.000002326 19 1 0.000002306 0.000002403 0.000002383 20 6 0.000009377 -0.000010303 0.000000706 21 1 -0.000002211 0.000000998 0.000000631 22 1 -0.000001274 -0.000001587 -0.000000618 23 1 -0.000001852 -0.000000371 -0.000007679 24 1 -0.000003227 -0.000007373 -0.000007360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031987 RMS 0.000010433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026916 RMS 0.000005942 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00107 0.00191 0.00283 0.00311 0.00455 Eigenvalues --- 0.01126 0.01247 0.01820 0.01978 0.02221 Eigenvalues --- 0.02230 0.02364 0.03184 0.03807 0.04222 Eigenvalues --- 0.04679 0.04736 0.04794 0.04971 0.05235 Eigenvalues --- 0.06267 0.06388 0.07073 0.07316 0.11316 Eigenvalues --- 0.11790 0.11833 0.12019 0.12587 0.12684 Eigenvalues --- 0.12977 0.13474 0.14434 0.14705 0.15412 Eigenvalues --- 0.16513 0.17178 0.18308 0.18899 0.19220 Eigenvalues --- 0.22071 0.22205 0.26184 0.27382 0.29548 Eigenvalues --- 0.30306 0.31948 0.32727 0.33882 0.34115 Eigenvalues --- 0.34250 0.34476 0.34599 0.35056 0.35210 Eigenvalues --- 0.36374 0.36438 0.36519 0.36581 0.36871 Eigenvalues --- 0.37117 0.42060 0.45755 0.54321 0.68112 Eigenvalues --- 0.87076 Angle between quadratic step and forces= 72.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052708 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84268 0.00001 0.00000 -0.00002 -0.00002 2.84266 R2 2.95045 0.00002 0.00000 0.00014 0.00014 2.95058 R3 2.90816 -0.00001 0.00000 -0.00006 -0.00006 2.90810 R4 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 R5 2.62034 0.00001 0.00000 0.00005 0.00005 2.62039 R6 2.80691 0.00000 0.00000 -0.00006 -0.00006 2.80685 R7 2.64689 -0.00001 0.00000 -0.00004 -0.00004 2.64685 R8 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R9 2.69136 0.00000 0.00000 0.00000 0.00000 2.69137 R10 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R11 2.57152 -0.00001 0.00000 -0.00001 -0.00001 2.57151 R12 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R13 2.78484 0.00000 0.00000 -0.00007 -0.00007 2.78478 R14 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05321 R15 3.26645 -0.00001 0.00000 0.00034 0.00034 3.26680 R16 2.05388 -0.00001 0.00000 -0.00003 -0.00003 2.05385 R17 2.27052 0.00003 0.00000 0.00000 0.00000 2.27052 R18 2.27296 0.00000 0.00000 -0.00002 -0.00002 2.27294 R19 2.06765 0.00000 0.00000 -0.00001 -0.00001 2.06764 R20 2.06668 0.00000 0.00000 -0.00001 -0.00001 2.06667 R21 2.06691 0.00000 0.00000 -0.00001 -0.00001 2.06691 R22 2.07003 0.00000 0.00000 0.00001 0.00001 2.07004 R23 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R24 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A1 1.93034 0.00000 0.00000 -0.00003 -0.00003 1.93032 A2 1.99899 0.00000 0.00000 0.00013 0.00013 1.99912 A3 1.83997 0.00000 0.00000 0.00004 0.00004 1.84001 A4 1.93670 -0.00001 0.00000 -0.00003 -0.00003 1.93668 A5 1.85093 0.00000 0.00000 -0.00015 -0.00015 1.85078 A6 1.89812 0.00000 0.00000 0.00002 0.00002 1.89814 A7 2.11679 -0.00001 0.00000 -0.00002 -0.00002 2.11676 A8 2.12055 0.00002 0.00000 0.00008 0.00008 2.12063 A9 2.04449 -0.00001 0.00000 -0.00006 -0.00006 2.04443 A10 2.11026 0.00000 0.00000 0.00001 0.00001 2.11028 A11 2.09207 0.00000 0.00000 -0.00002 -0.00002 2.09205 A12 2.08040 0.00000 0.00000 0.00001 0.00001 2.08041 A13 2.14678 0.00000 0.00000 0.00001 0.00001 2.14679 A14 2.06821 0.00000 0.00000 0.00000 0.00000 2.06821 A15 2.06765 0.00000 0.00000 -0.00001 -0.00001 2.06764 A16 2.07224 0.00000 0.00000 0.00001 0.00001 2.07225 A17 2.09034 0.00000 0.00000 0.00001 0.00001 2.09035 A18 2.12046 0.00000 0.00000 -0.00002 -0.00002 2.12044 A19 2.09784 0.00000 0.00000 -0.00003 -0.00003 2.09780 A20 2.12628 0.00000 0.00000 -0.00001 -0.00001 2.12628 A21 2.05688 0.00000 0.00000 0.00004 0.00004 2.05692 A22 2.07499 0.00000 0.00000 0.00008 0.00008 2.07507 A23 1.80431 0.00001 0.00000 -0.00010 -0.00010 1.80421 A24 1.99518 0.00000 0.00000 0.00007 0.00007 1.99525 A25 1.78906 -0.00001 0.00000 -0.00008 -0.00008 1.78898 A26 1.99362 0.00000 0.00000 0.00016 0.00016 1.99378 A27 1.74367 -0.00001 0.00000 -0.00028 -0.00028 1.74339 A28 2.01672 0.00000 0.00000 0.00002 0.00002 2.01675 A29 1.97371 -0.00002 0.00000 -0.00012 -0.00012 1.97358 A30 2.29275 0.00002 0.00000 0.00010 0.00010 2.29285 A31 1.94485 0.00000 0.00000 -0.00005 -0.00005 1.94480 A32 1.88748 -0.00001 0.00000 -0.00004 -0.00004 1.88744 A33 1.95709 0.00000 0.00000 -0.00004 -0.00004 1.95704 A34 1.88116 0.00001 0.00000 0.00008 0.00008 1.88124 A35 1.90148 0.00000 0.00000 0.00001 0.00001 1.90149 A36 1.88943 0.00000 0.00000 0.00005 0.00005 1.88948 A37 1.95544 0.00000 0.00000 0.00003 0.00003 1.95547 A38 1.90333 0.00000 0.00000 0.00000 0.00000 1.90333 A39 1.95487 0.00001 0.00000 0.00004 0.00004 1.95491 A40 1.87574 0.00000 0.00000 -0.00001 -0.00001 1.87573 A41 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A42 1.86923 0.00000 0.00000 -0.00004 -0.00004 1.86919 D1 1.46924 0.00000 0.00000 -0.00088 -0.00088 1.46836 D2 -1.61485 0.00000 0.00000 -0.00082 -0.00082 -1.61567 D3 -2.60993 0.00000 0.00000 -0.00084 -0.00084 -2.61077 D4 0.58917 0.00000 0.00000 -0.00078 -0.00078 0.58839 D5 -0.52412 0.00000 0.00000 -0.00072 -0.00072 -0.52484 D6 2.67497 0.00000 0.00000 -0.00066 -0.00066 2.67432 D7 1.23782 0.00000 0.00000 -0.00029 -0.00029 1.23753 D8 -2.98086 0.00000 0.00000 -0.00025 -0.00025 -2.98111 D9 -0.89892 0.00000 0.00000 -0.00023 -0.00023 -0.89915 D10 -1.00054 0.00000 0.00000 -0.00042 -0.00042 -1.00095 D11 1.06397 0.00000 0.00000 -0.00038 -0.00038 1.06359 D12 -3.13727 0.00000 0.00000 -0.00036 -0.00036 -3.13764 D13 -3.05893 0.00000 0.00000 -0.00033 -0.00033 -3.05927 D14 -0.99443 0.00000 0.00000 -0.00029 -0.00029 -0.99472 D15 1.08751 0.00000 0.00000 -0.00028 -0.00028 1.08723 D16 0.93145 0.00000 0.00000 -0.00017 -0.00017 0.93128 D17 3.00574 0.00000 0.00000 -0.00017 -0.00017 3.00557 D18 -1.21159 0.00000 0.00000 -0.00020 -0.00020 -1.21179 D19 3.13217 0.00000 0.00000 -0.00012 -0.00012 3.13204 D20 -1.07673 0.00000 0.00000 -0.00012 -0.00012 -1.07685 D21 0.98912 0.00000 0.00000 -0.00015 -0.00015 0.98897 D22 -1.12152 0.00000 0.00000 -0.00031 -0.00031 -1.12183 D23 0.95277 0.00000 0.00000 -0.00031 -0.00031 0.95246 D24 3.01863 -0.00001 0.00000 -0.00034 -0.00034 3.01829 D25 3.11438 0.00000 0.00000 -0.00020 -0.00020 3.11419 D26 0.00503 0.00000 0.00000 -0.00005 -0.00005 0.00498 D27 -0.08230 0.00000 0.00000 -0.00026 -0.00026 -0.08256 D28 3.09153 0.00000 0.00000 -0.00011 -0.00011 3.09142 D29 -2.99215 0.00000 0.00000 -0.00002 -0.00002 -2.99217 D30 1.32455 0.00000 0.00000 0.00011 0.00011 1.32466 D31 -0.55251 0.00001 0.00000 0.00047 0.00047 -0.55204 D32 0.20467 0.00000 0.00000 0.00004 0.00004 0.20471 D33 -1.76182 0.00000 0.00000 0.00017 0.00017 -1.76165 D34 2.64430 0.00001 0.00000 0.00053 0.00053 2.64484 D35 -0.05105 0.00001 0.00000 0.00046 0.00046 -0.05059 D36 3.12673 0.00000 0.00000 0.00043 0.00043 3.12716 D37 3.05852 0.00001 0.00000 0.00031 0.00031 3.05883 D38 -0.04689 0.00000 0.00000 0.00028 0.00028 -0.04661 D39 0.05779 -0.00001 0.00000 -0.00041 -0.00041 0.05738 D40 -3.06620 -0.00001 0.00000 -0.00037 -0.00037 -3.06657 D41 -3.11998 0.00000 0.00000 -0.00038 -0.00038 -3.12036 D42 0.03922 0.00000 0.00000 -0.00034 -0.00034 0.03888 D43 0.07218 0.00000 0.00000 0.00017 0.00017 0.07235 D44 3.14130 0.00000 0.00000 0.00013 0.00013 3.14143 D45 -3.08734 0.00000 0.00000 0.00014 0.00014 -3.08720 D46 -0.01822 0.00000 0.00000 0.00009 0.00009 -0.01813 D47 -0.20330 0.00000 0.00000 -0.00001 -0.00001 -0.20331 D48 1.77148 0.00001 0.00000 -0.00015 -0.00015 1.77133 D49 -2.64354 -0.00001 0.00000 -0.00046 -0.00046 -2.64400 D50 3.00793 0.00000 0.00000 0.00004 0.00004 3.00796 D51 -1.30048 0.00001 0.00000 -0.00011 -0.00011 -1.30058 D52 0.56769 -0.00001 0.00000 -0.00041 -0.00041 0.56728 D53 1.09946 0.00000 0.00000 0.00034 0.00034 1.09980 D54 -2.04241 0.00001 0.00000 0.00044 0.00044 -2.04197 D55 -1.06742 0.00000 0.00000 0.00033 0.00033 -1.06709 D56 2.07389 0.00000 0.00000 0.00043 0.00043 2.07433 D57 -3.12229 0.00000 0.00000 0.00028 0.00028 -3.12202 D58 0.01902 0.00000 0.00000 0.00038 0.00038 0.01940 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 21 minutes 36.3 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 12 08:21:59 2013.