Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15474.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15475. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- L_tryptophan_3378 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.78 -3.2511 0.5878 C 2.1894 -3.2356 0.502 C 0.0554 -2.0444 0.6412 C 2.8935 -2.0136 0.4846 C 1.5103 1.2675 0.6519 C -1.0445 0.9989 0.659 C 0.7669 -0.8286 0.6294 C 2.1636 -0.8145 0.5636 C 0.3452 0.4985 0.6643 C -1.6078 1.1817 -0.7806 C -2.9953 1.6087 -0.8529 N -0.7552 2.1235 -1.5279 N 2.5813 0.4601 0.5869 O -3.5483 1.7564 -1.9368 O -3.6799 1.8302 0.1361 H 0.279 -4.1419 0.6103 H 2.7026 -4.1177 0.4529 H -0.9655 -2.0577 0.6911 H 3.9128 -1.9965 0.4158 H 1.5514 2.2884 0.6745 H -1.0903 1.9448 1.2051 H -1.6723 0.2969 1.2146 H -1.5412 0.2197 -1.2988 H -1.1224 2.2148 -2.4772 H -0.8253 3.0377 -1.0766 H 3.505 0.7549 0.5582 H -4.3882 2.0188 -1.9786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 estimate D2E/DX2 ! ! R2 R(1,3) 1.4086 estimate D2E/DX2 ! ! R3 R(1,16) 1.0223 estimate D2E/DX2 ! ! R4 R(2,4) 1.4104 estimate D2E/DX2 ! ! R5 R(2,17) 1.0217 estimate D2E/DX2 ! ! R6 R(3,7) 1.4087 estimate D2E/DX2 ! ! R7 R(3,18) 1.0222 estimate D2E/DX2 ! ! R8 R(4,8) 1.406 estimate D2E/DX2 ! ! R9 R(4,19) 1.0218 estimate D2E/DX2 ! ! R10 R(5,9) 1.3961 estimate D2E/DX2 ! ! R11 R(5,13) 1.3428 estimate D2E/DX2 ! ! R12 R(5,20) 1.022 estimate D2E/DX2 ! ! R13 R(6,9) 1.4771 estimate D2E/DX2 ! ! R14 R(6,10) 1.5567 estimate D2E/DX2 ! ! R15 R(6,21) 1.0932 estimate D2E/DX2 ! ! R16 R(6,22) 1.0934 estimate D2E/DX2 ! ! R17 R(7,8) 1.3983 estimate D2E/DX2 ! ! R18 R(7,9) 1.3929 estimate D2E/DX2 ! ! R19 R(8,13) 1.3415 estimate D2E/DX2 ! ! R20 R(10,11) 1.4535 estimate D2E/DX2 ! ! R21 R(10,12) 1.4739 estimate D2E/DX2 ! ! R22 R(10,23) 1.0947 estimate D2E/DX2 ! ! R23 R(11,14) 1.2258 estimate D2E/DX2 ! ! R24 R(11,15) 1.2231 estimate D2E/DX2 ! ! R25 R(12,24) 1.0219 estimate D2E/DX2 ! ! R26 R(12,25) 1.0219 estimate D2E/DX2 ! ! R27 R(13,26) 0.97 estimate D2E/DX2 ! ! R28 R(14,27) 0.8809 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.4208 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0036 estimate D2E/DX2 ! ! A3 A(3,1,16) 119.5756 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.5648 estimate D2E/DX2 ! ! A5 A(1,2,17) 119.6553 estimate D2E/DX2 ! ! A6 A(4,2,17) 119.7798 estimate D2E/DX2 ! ! A7 A(1,3,7) 118.635 estimate D2E/DX2 ! ! A8 A(1,3,18) 120.2966 estimate D2E/DX2 ! ! A9 A(7,3,18) 121.068 estimate D2E/DX2 ! ! A10 A(2,4,8) 118.6237 estimate D2E/DX2 ! ! A11 A(2,4,19) 120.8861 estimate D2E/DX2 ! ! A12 A(8,4,19) 120.4902 estimate D2E/DX2 ! ! A13 A(9,5,13) 109.5638 estimate D2E/DX2 ! ! A14 A(9,5,20) 125.7058 estimate D2E/DX2 ! ! A15 A(13,5,20) 124.7247 estimate D2E/DX2 ! ! A16 A(9,6,10) 112.5548 estimate D2E/DX2 ! ! A17 A(9,6,21) 109.3152 estimate D2E/DX2 ! ! A18 A(9,6,22) 108.7154 estimate D2E/DX2 ! ! A19 A(10,6,21) 110.195 estimate D2E/DX2 ! ! A20 A(10,6,22) 109.7269 estimate D2E/DX2 ! ! A21 A(21,6,22) 106.1185 estimate D2E/DX2 ! ! A22 A(3,7,8) 120.9022 estimate D2E/DX2 ! ! A23 A(3,7,9) 132.0009 estimate D2E/DX2 ! ! A24 A(8,7,9) 107.0955 estimate D2E/DX2 ! ! A25 A(4,8,7) 120.8355 estimate D2E/DX2 ! ! A26 A(4,8,13) 130.5151 estimate D2E/DX2 ! ! A27 A(7,8,13) 108.649 estimate D2E/DX2 ! ! A28 A(5,9,6) 126.767 estimate D2E/DX2 ! ! A29 A(5,9,7) 105.7788 estimate D2E/DX2 ! ! A30 A(6,9,7) 127.4105 estimate D2E/DX2 ! ! A31 A(6,10,11) 115.2095 estimate D2E/DX2 ! ! A32 A(6,10,12) 109.5486 estimate D2E/DX2 ! ! A33 A(6,10,23) 108.2135 estimate D2E/DX2 ! ! A34 A(11,10,12) 109.8317 estimate D2E/DX2 ! ! A35 A(11,10,23) 107.0187 estimate D2E/DX2 ! ! A36 A(12,10,23) 106.6377 estimate D2E/DX2 ! ! A37 A(10,11,14) 120.6668 estimate D2E/DX2 ! ! A38 A(10,11,15) 123.1822 estimate D2E/DX2 ! ! A39 A(14,11,15) 116.1485 estimate D2E/DX2 ! ! A40 A(10,12,24) 108.6763 estimate D2E/DX2 ! ! A41 A(10,12,25) 107.9409 estimate D2E/DX2 ! ! A42 A(24,12,25) 107.7977 estimate D2E/DX2 ! ! A43 A(5,13,8) 108.8922 estimate D2E/DX2 ! ! A44 A(5,13,26) 125.323 estimate D2E/DX2 ! ! A45 A(8,13,26) 125.7844 estimate D2E/DX2 ! ! A46 A(11,14,27) 120.5302 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.7618 estimate D2E/DX2 ! ! D2 D(3,1,2,17) -179.287 estimate D2E/DX2 ! ! D3 D(16,1,2,4) -179.3176 estimate D2E/DX2 ! ! D4 D(16,1,2,17) 0.6336 estimate D2E/DX2 ! ! D5 D(2,1,3,7) -1.0304 estimate D2E/DX2 ! ! D6 D(2,1,3,18) 179.2073 estimate D2E/DX2 ! ! D7 D(16,1,3,7) 179.0487 estimate D2E/DX2 ! ! D8 D(16,1,3,18) -0.7136 estimate D2E/DX2 ! ! D9 D(1,2,4,8) 0.4286 estimate D2E/DX2 ! ! D10 D(1,2,4,19) -179.5519 estimate D2E/DX2 ! ! D11 D(17,2,4,8) -179.5225 estimate D2E/DX2 ! ! D12 D(17,2,4,19) 0.497 estimate D2E/DX2 ! ! D13 D(1,3,7,8) 0.1182 estimate D2E/DX2 ! ! D14 D(1,3,7,9) 179.6266 estimate D2E/DX2 ! ! D15 D(18,3,7,8) 179.8786 estimate D2E/DX2 ! ! D16 D(18,3,7,9) -0.613 estimate D2E/DX2 ! ! D17 D(2,4,8,7) -1.3469 estimate D2E/DX2 ! ! D18 D(2,4,8,13) 178.8773 estimate D2E/DX2 ! ! D19 D(19,4,8,7) 178.6337 estimate D2E/DX2 ! ! D20 D(19,4,8,13) -1.142 estimate D2E/DX2 ! ! D21 D(13,5,9,6) -176.5994 estimate D2E/DX2 ! ! D22 D(13,5,9,7) 1.1278 estimate D2E/DX2 ! ! D23 D(20,5,9,6) 2.5635 estimate D2E/DX2 ! ! D24 D(20,5,9,7) -179.7093 estimate D2E/DX2 ! ! D25 D(9,5,13,8) -0.3432 estimate D2E/DX2 ! ! D26 D(9,5,13,26) 179.4415 estimate D2E/DX2 ! ! D27 D(20,5,13,8) -179.5162 estimate D2E/DX2 ! ! D28 D(20,5,13,26) 0.2686 estimate D2E/DX2 ! ! D29 D(10,6,9,5) 89.9623 estimate D2E/DX2 ! ! D30 D(10,6,9,7) -87.2839 estimate D2E/DX2 ! ! D31 D(21,6,9,5) -32.8354 estimate D2E/DX2 ! ! D32 D(21,6,9,7) 149.9185 estimate D2E/DX2 ! ! D33 D(22,6,9,5) -148.2615 estimate D2E/DX2 ! ! D34 D(22,6,9,7) 34.4924 estimate D2E/DX2 ! ! D35 D(9,6,10,11) 177.061 estimate D2E/DX2 ! ! D36 D(9,6,10,12) -58.5322 estimate D2E/DX2 ! ! D37 D(9,6,10,23) 57.3609 estimate D2E/DX2 ! ! D38 D(21,6,10,11) -60.6364 estimate D2E/DX2 ! ! D39 D(21,6,10,12) 63.7704 estimate D2E/DX2 ! ! D40 D(21,6,10,23) 179.6635 estimate D2E/DX2 ! ! D41 D(22,6,10,11) 55.8604 estimate D2E/DX2 ! ! D42 D(22,6,10,12) -179.7328 estimate D2E/DX2 ! ! D43 D(22,6,10,23) -63.8396 estimate D2E/DX2 ! ! D44 D(3,7,8,4) 1.0871 estimate D2E/DX2 ! ! D45 D(3,7,8,13) -179.0929 estimate D2E/DX2 ! ! D46 D(9,7,8,4) -178.5308 estimate D2E/DX2 ! ! D47 D(9,7,8,13) 1.2893 estimate D2E/DX2 ! ! D48 D(3,7,9,5) 178.9954 estimate D2E/DX2 ! ! D49 D(3,7,9,6) -3.2968 estimate D2E/DX2 ! ! D50 D(8,7,9,5) -1.4459 estimate D2E/DX2 ! ! D51 D(8,7,9,6) 176.2619 estimate D2E/DX2 ! ! D52 D(4,8,13,5) 179.2053 estimate D2E/DX2 ! ! D53 D(4,8,13,26) -0.5782 estimate D2E/DX2 ! ! D54 D(7,8,13,5) -0.5914 estimate D2E/DX2 ! ! D55 D(7,8,13,26) 179.625 estimate D2E/DX2 ! ! D56 D(6,10,11,14) -178.4648 estimate D2E/DX2 ! ! D57 D(6,10,11,15) 0.9459 estimate D2E/DX2 ! ! D58 D(12,10,11,14) 57.2767 estimate D2E/DX2 ! ! D59 D(12,10,11,15) -123.3126 estimate D2E/DX2 ! ! D60 D(23,10,11,14) -58.1084 estimate D2E/DX2 ! ! D61 D(23,10,11,15) 121.3024 estimate D2E/DX2 ! ! D62 D(6,10,12,24) 178.5386 estimate D2E/DX2 ! ! D63 D(6,10,12,25) -64.8087 estimate D2E/DX2 ! ! D64 D(11,10,12,24) -53.9778 estimate D2E/DX2 ! ! D65 D(11,10,12,25) 62.6749 estimate D2E/DX2 ! ! D66 D(23,10,12,24) 61.6487 estimate D2E/DX2 ! ! D67 D(23,10,12,25) 178.3014 estimate D2E/DX2 ! ! D68 D(10,11,14,27) -179.7201 estimate D2E/DX2 ! ! D69 D(15,11,14,27) 0.8293 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 153 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412094 0.000000 3 C 1.408553 2.447915 0.000000 4 C 2.451314 1.410441 2.842584 0.000000 5 C 4.577684 4.556485 3.617393 3.564667 0.000000 6 C 4.625621 5.330455 3.236012 4.961191 2.568891 7 C 2.422893 2.798819 1.408737 2.438774 2.224137 8 C 2.802134 2.422021 2.441963 1.406000 2.183878 9 C 3.775500 4.167843 2.559464 3.582844 1.396056 10 C 5.217645 5.964590 3.898137 5.663248 3.432487 11 C 6.320298 7.223857 4.988411 7.041870 4.762486 12 N 5.976567 6.442912 4.767962 5.871862 3.258336 13 N 4.125250 3.717390 3.557477 2.495421 1.342818 14 O 7.083985 7.986802 5.837707 7.846838 5.703492 15 O 6.776013 7.761758 5.405564 7.622719 5.246032 16 H 1.022268 2.117247 2.109611 3.373584 5.547922 17 H 2.113193 1.021707 3.367744 2.112980 5.519199 18 H 2.116990 3.372922 1.022205 3.864773 4.145851 19 H 3.379059 2.124360 3.864277 1.021762 4.059735 20 H 5.593625 5.563396 4.583915 4.510488 1.021977 21 H 5.556659 6.171493 4.188595 5.662041 2.743699 22 H 4.358320 5.281958 2.965707 5.168930 3.374558 23 H 4.581886 5.394382 3.382141 5.275861 3.770248 24 H 6.549001 7.039212 5.408550 6.540572 4.197589 25 H 6.700464 7.136854 5.436378 6.463935 3.402403 26 H 4.845053 4.202149 4.443277 2.836184 2.061642 27 H 7.814637 8.776498 6.566470 8.680481 6.502022 6 7 8 9 10 6 C 0.000000 7 C 2.573286 0.000000 8 C 3.686384 1.398320 0.000000 9 C 1.477056 1.392926 2.245148 0.000000 10 C 1.556654 3.415934 4.473829 2.523630 0.000000 11 C 2.542306 4.721419 5.873042 3.833195 1.453517 12 N 2.476076 3.960508 4.639570 2.942320 1.473897 13 N 3.666324 2.225893 1.341500 2.237769 4.465347 14 O 3.685241 5.646996 6.744429 4.848441 2.330798 15 O 2.812440 5.204478 6.428350 4.272452 2.356796 16 H 5.308658 3.349085 3.824329 4.641186 5.816815 17 H 6.345300 3.820506 3.348717 5.187613 6.941521 18 H 3.057789 2.125018 3.369432 2.872771 3.615545 19 H 5.797102 3.362485 2.116287 4.360567 6.481462 20 H 2.898577 3.214524 3.164660 2.158417 3.650020 21 H 1.093183 3.387089 4.314293 2.108295 2.189322 22 H 1.093448 2.749346 4.046374 2.100900 2.183542 23 H 2.164912 3.184998 4.273599 2.736786 1.094720 24 H 3.364555 4.741593 5.405638 3.868922 2.044837 25 H 2.686459 4.515951 5.144242 3.293682 2.035843 26 H 4.557153 3.163816 2.064558 3.171961 5.302383 27 H 4.379208 6.440839 7.577365 5.630391 3.141109 11 12 13 14 15 11 C 0.000000 12 N 2.395557 0.000000 13 N 5.872885 4.286200 0.000000 14 O 1.225750 2.846642 6.754365 0.000000 15 O 1.223054 3.377690 6.425186 2.078384 0.000000 16 H 6.777270 6.700500 5.145827 7.478361 7.180789 17 H 8.183082 7.404899 4.581367 8.904463 8.730073 18 H 4.466152 4.738209 4.350858 5.303213 4.774072 19 H 7.894866 6.522468 2.799473 8.676808 8.507112 20 H 4.844319 3.193456 2.100250 5.754029 5.278856 21 H 2.824421 2.759260 4.008385 3.993594 2.803912 22 H 2.783111 3.420358 4.302761 3.947257 2.746749 23 H 2.059746 2.072375 4.539677 2.607094 3.037546 24 H 2.552149 1.021931 5.117135 2.527282 3.676691 25 H 2.607869 1.021933 4.584340 3.129921 3.328279 26 H 6.706272 4.937022 0.970027 7.548316 7.277172 27 H 1.837268 3.662346 7.588496 0.880927 2.238128 16 17 18 19 20 16 H 0.000000 17 H 2.428826 0.000000 18 H 2.428827 4.213703 0.000000 19 H 4.224343 2.442427 4.886445 0.000000 20 H 6.555294 6.512487 5.022315 4.899337 0.000000 21 H 6.267111 7.190675 4.037298 6.417776 2.716280 22 H 4.886276 6.261679 2.513515 6.090247 3.827535 23 H 5.097190 6.315958 3.078585 6.131681 4.211604 24 H 7.204458 7.957177 5.321372 7.173405 4.133744 25 H 7.457330 8.123127 5.395139 7.072483 3.045735 26 H 5.864166 4.939349 5.283347 2.785100 2.486303 27 H 8.151036 9.687532 5.954832 9.526930 6.510797 21 22 23 24 25 21 H 0.000000 22 H 1.747681 0.000000 23 H 3.073889 2.518001 0.000000 24 H 3.692325 4.196441 2.354664 0.000000 25 H 2.543779 3.671375 2.915992 1.651397 0.000000 26 H 4.790733 5.238803 5.403612 5.723442 5.160935 27 H 4.584492 4.531841 3.435738 3.309451 3.813924 26 27 26 H 0.000000 27 H 8.386621 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800724 -2.084875 0.073629 2 6 0 -3.855833 -1.222860 0.444686 3 6 0 -1.545579 -1.559909 -0.291121 4 6 0 -3.674468 0.175866 0.440456 5 6 0 -0.719140 1.958140 -0.451949 6 6 0 1.088391 0.201461 -0.948047 7 6 0 -1.374939 -0.161563 -0.298414 8 6 0 -2.426012 0.691998 0.050838 9 6 0 -0.277628 0.641956 -0.599260 10 6 0 1.983913 -0.016808 0.306373 11 6 0 3.321515 -0.515575 0.032939 12 7 0 2.065547 1.236231 1.078124 13 7 0 -2.003149 1.960368 -0.058913 14 8 0 4.100943 -0.749718 0.949527 15 8 0 3.735792 -0.736116 -1.096484 16 1 0 -2.944795 -3.096933 0.069724 17 1 0 -4.758177 -1.616732 0.717681 18 1 0 -0.779516 -2.186164 -0.547744 19 1 0 -4.432412 0.803871 0.714550 20 1 0 -0.155428 2.796906 -0.604056 21 1 0 1.546095 0.936635 -1.615188 22 1 0 1.021954 -0.727897 -1.520329 23 1 0 1.493851 -0.751790 0.952941 24 1 0 2.635586 1.071564 1.910159 25 1 0 2.546625 1.929902 0.502162 26 1 0 -2.533879 2.752612 0.118930 27 1 0 4.912463 -1.048480 0.781571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225136 0.3249104 0.2867851 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 956.4087176926 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.289970275 A.U. after 15 cycles Convg = 0.9013D-08 -V/T = 2.0071 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19852 -19.10624 -14.37170 -14.32279 -10.30161 Alpha occ. eigenvalues -- -10.22287 -10.20156 -10.19869 -10.18253 -10.17303 Alpha occ. eigenvalues -- -10.16719 -10.16691 -10.16370 -10.16244 -10.16024 Alpha occ. eigenvalues -- -1.16622 -0.99660 -0.99269 -0.89918 -0.82740 Alpha occ. eigenvalues -- -0.79318 -0.74753 -0.72973 -0.72240 -0.69882 Alpha occ. eigenvalues -- -0.63760 -0.62189 -0.58968 -0.55263 -0.54090 Alpha occ. eigenvalues -- -0.51828 -0.50443 -0.49027 -0.48042 -0.46851 Alpha occ. eigenvalues -- -0.46458 -0.43664 -0.42801 -0.42255 -0.41511 Alpha occ. eigenvalues -- -0.39214 -0.38896 -0.37771 -0.36293 -0.35635 Alpha occ. eigenvalues -- -0.34004 -0.32414 -0.32051 -0.30318 -0.27203 Alpha occ. eigenvalues -- -0.25961 -0.23171 -0.21202 -0.18369 Alpha virt. eigenvalues -- -0.00153 0.02162 0.04043 0.07082 0.08750 Alpha virt. eigenvalues -- 0.09187 0.10057 0.11871 0.13107 0.14433 Alpha virt. eigenvalues -- 0.16509 0.17320 0.17456 0.18251 0.19270 Alpha virt. eigenvalues -- 0.20132 0.22405 0.23208 0.24823 0.26085 Alpha virt. eigenvalues -- 0.27037 0.28865 0.29672 0.31404 0.33580 Alpha virt. eigenvalues -- 0.35159 0.35951 0.37855 0.40496 0.42742 Alpha virt. eigenvalues -- 0.47337 0.51456 0.52688 0.53255 0.54070 Alpha virt. eigenvalues -- 0.54898 0.55825 0.56448 0.57238 0.57445 Alpha virt. eigenvalues -- 0.59141 0.60195 0.60747 0.61635 0.62375 Alpha virt. eigenvalues -- 0.62706 0.63750 0.64236 0.64992 0.65783 Alpha virt. eigenvalues -- 0.66863 0.67348 0.70079 0.70837 0.72481 Alpha virt. eigenvalues -- 0.73501 0.75415 0.78239 0.81150 0.81579 Alpha virt. eigenvalues -- 0.82537 0.84005 0.84289 0.86079 0.86654 Alpha virt. eigenvalues -- 0.87889 0.88882 0.89620 0.90449 0.90738 Alpha virt. eigenvalues -- 0.91428 0.92592 0.93118 0.94502 0.95312 Alpha virt. eigenvalues -- 0.96386 0.97433 0.98848 0.99282 0.99572 Alpha virt. eigenvalues -- 1.00909 1.02263 1.04418 1.06683 1.10535 Alpha virt. eigenvalues -- 1.11981 1.12639 1.13314 1.14620 1.18280 Alpha virt. eigenvalues -- 1.20615 1.25854 1.26327 1.29831 1.34878 Alpha virt. eigenvalues -- 1.35369 1.36049 1.38019 1.38879 1.42582 Alpha virt. eigenvalues -- 1.42870 1.45062 1.47253 1.48030 1.49465 Alpha virt. eigenvalues -- 1.50918 1.51427 1.52473 1.54941 1.57490 Alpha virt. eigenvalues -- 1.60328 1.64415 1.65422 1.66753 1.70131 Alpha virt. eigenvalues -- 1.75079 1.79957 1.81840 1.83018 1.84093 Alpha virt. eigenvalues -- 1.85444 1.87637 1.88653 1.91187 1.93743 Alpha virt. eigenvalues -- 1.94955 1.96486 1.97280 2.00107 2.01082 Alpha virt. eigenvalues -- 2.02480 2.03538 2.04942 2.05090 2.08952 Alpha virt. eigenvalues -- 2.09185 2.11224 2.12288 2.14891 2.16522 Alpha virt. eigenvalues -- 2.17190 2.19553 2.20829 2.23310 2.25407 Alpha virt. eigenvalues -- 2.26563 2.26878 2.27503 2.33947 2.35398 Alpha virt. eigenvalues -- 2.38356 2.41896 2.42008 2.46152 2.48586 Alpha virt. eigenvalues -- 2.52631 2.55804 2.58842 2.61099 2.61886 Alpha virt. eigenvalues -- 2.64393 2.65310 2.66941 2.69327 2.70840 Alpha virt. eigenvalues -- 2.73706 2.74379 2.76449 2.79873 2.86089 Alpha virt. eigenvalues -- 2.87321 2.90694 2.94758 2.95315 3.01734 Alpha virt. eigenvalues -- 3.08538 3.19553 3.22961 3.30150 3.49039 Alpha virt. eigenvalues -- 3.80271 3.93798 4.05908 4.11280 4.14066 Alpha virt. eigenvalues -- 4.18745 4.20381 4.27675 4.29474 4.38656 Alpha virt. eigenvalues -- 4.40740 4.44307 4.59009 4.69661 4.83500 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.138999 2 C -0.141558 3 C -0.202842 4 C -0.164451 5 C 0.028360 6 C -0.356030 7 C 0.095633 8 C 0.312005 9 C 0.073457 10 C -0.062931 11 C 0.533295 12 N -0.702688 13 N -0.674939 14 O -0.486746 15 O -0.509990 16 H 0.113705 17 H 0.115496 18 H 0.113499 19 H 0.107879 20 H 0.133415 21 H 0.146896 22 H 0.162666 23 H 0.169273 24 H 0.308129 25 H 0.293662 26 H 0.321022 27 H 0.412782 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025294 2 C -0.026062 3 C -0.089343 4 C -0.056572 5 C 0.161775 6 C -0.046468 7 C 0.095633 8 C 0.312005 9 C 0.073457 10 C 0.106342 11 C 0.533295 12 N -0.100897 13 N -0.353917 14 O -0.073964 15 O -0.509990 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3753.3741 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8624 Y= 2.2768 Z= 2.0904 Tot= 3.2089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.148279768 RMS 0.021259584 Step number 1 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00714 0.01069 0.01381 0.01664 Eigenvalues --- 0.01939 0.01950 0.01953 0.01969 0.01974 Eigenvalues --- 0.01978 0.01982 0.02080 0.02144 0.02179 Eigenvalues --- 0.02291 0.02319 0.02457 0.03997 0.04129 Eigenvalues --- 0.04247 0.04575 0.05159 0.05376 0.06959 Eigenvalues --- 0.09551 0.12905 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17856 0.18925 0.21918 0.21999 Eigenvalues --- 0.22527 0.22878 0.24473 0.24817 0.24964 Eigenvalues --- 0.24999 0.25000 0.27093 0.34273 0.34417 Eigenvalues --- 0.34447 0.34909 0.35278 0.37788 0.38320 Eigenvalues --- 0.40426 0.42567 0.43220 0.43936 0.43978 Eigenvalues --- 0.43988 0.44024 0.44031 0.44031 0.44058 Eigenvalues --- 0.44067 0.44106 0.44471 0.46009 0.53371 Eigenvalues --- 0.53691 0.55224 0.76655 0.92880 0.94043 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.279D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.951D-01. Angle between NR and scaled steps= 63.49 degrees. Angle between quadratic step and forces= 17.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03570410 RMS(Int)= 0.00056060 Iteration 2 RMS(Cart)= 0.00095825 RMS(Int)= 0.00003361 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00003360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66847 0.00129 0.00000 0.00084 0.00084 2.66931 R2 2.66178 -0.01449 0.00000 -0.02017 -0.02015 2.64163 R3 1.93181 0.05306 0.00000 0.07220 0.07220 2.00400 R4 2.66535 -0.01709 0.00000 -0.02369 -0.02371 2.64164 R5 1.93075 0.05332 0.00000 0.07247 0.07247 2.00321 R6 2.66213 -0.00040 0.00000 -0.00012 -0.00010 2.66203 R7 1.93169 0.05298 0.00000 0.07208 0.07208 2.00377 R8 2.65695 -0.00461 0.00000 -0.00571 -0.00572 2.65123 R9 1.93085 0.05431 0.00000 0.07382 0.07382 2.00467 R10 2.63816 -0.01047 0.00000 -0.01525 -0.01532 2.62284 R11 2.53756 0.03706 0.00000 0.04315 0.04311 2.58067 R12 1.93126 0.04995 0.00000 0.06792 0.06792 1.99918 R13 2.79123 0.01747 0.00000 0.02711 0.02711 2.81834 R14 2.94165 -0.00824 0.00000 -0.01456 -0.01456 2.92709 R15 2.06582 0.00249 0.00000 0.00389 0.00389 2.06971 R16 2.06632 0.00133 0.00000 0.00208 0.00208 2.06840 R17 2.64244 0.01880 0.00000 0.02668 0.02675 2.66919 R18 2.63225 0.04207 0.00000 0.05415 0.05414 2.68639 R19 2.53507 0.03399 0.00000 0.04067 0.04072 2.57578 R20 2.74675 0.04126 0.00000 0.06131 0.06131 2.80806 R21 2.78526 0.00764 0.00000 0.01178 0.01178 2.79705 R22 2.06872 0.00410 0.00000 0.00642 0.00642 2.07514 R23 2.31633 0.14828 0.00000 0.12115 0.12115 2.43748 R24 2.31124 0.02625 0.00000 0.02124 0.02124 2.33248 R25 1.93117 -0.00270 0.00000 -0.00367 -0.00367 1.92750 R26 1.93117 -0.00102 0.00000 -0.00139 -0.00139 1.92978 R27 1.83309 0.03905 0.00000 0.04712 0.04712 1.88021 R28 1.66471 0.11516 0.00000 0.10847 0.10847 1.77318 A1 2.10174 0.00505 0.00000 0.00798 0.00801 2.10975 A2 2.09446 -0.00300 0.00000 -0.00502 -0.00504 2.08942 A3 2.08699 -0.00205 0.00000 -0.00295 -0.00297 2.08402 A4 2.10425 0.00403 0.00000 0.00613 0.00612 2.11038 A5 2.08838 -0.00085 0.00000 -0.00051 -0.00051 2.08787 A6 2.09055 -0.00317 0.00000 -0.00561 -0.00561 2.08494 A7 2.07057 0.00073 0.00000 0.00153 0.00157 2.07214 A8 2.09957 0.00014 0.00000 0.00034 0.00032 2.09989 A9 2.11304 -0.00087 0.00000 -0.00187 -0.00189 2.11114 A10 2.07037 -0.00535 0.00000 -0.01001 -0.01003 2.06035 A11 2.10986 0.00112 0.00000 0.00158 0.00159 2.11145 A12 2.10295 0.00423 0.00000 0.00842 0.00843 2.11139 A13 1.91225 0.00176 0.00000 0.00204 0.00194 1.91419 A14 2.19398 0.00584 0.00000 0.01376 0.01380 2.20779 A15 2.17686 -0.00759 0.00000 -0.01576 -0.01572 2.16114 A16 1.96445 0.00316 0.00000 0.00647 0.00649 1.97095 A17 1.90791 0.00355 0.00000 0.00992 0.00995 1.91786 A18 1.89744 0.00147 0.00000 0.00453 0.00455 1.90199 A19 1.92326 -0.00472 0.00000 -0.01123 -0.01129 1.91198 A20 1.91509 -0.00389 0.00000 -0.00972 -0.00976 1.90533 A21 1.85212 0.00035 0.00000 -0.00013 -0.00025 1.85186 A22 2.11014 -0.01114 0.00000 -0.01843 -0.01843 2.09171 A23 2.30385 0.00739 0.00000 0.01247 0.01242 2.31627 A24 1.86917 0.00376 0.00000 0.00597 0.00602 1.87519 A25 2.10898 0.00671 0.00000 0.01285 0.01280 2.12177 A26 2.27792 0.00469 0.00000 0.00588 0.00582 2.28374 A27 1.89628 -0.01140 0.00000 -0.01873 -0.01862 1.87766 A28 2.21250 -0.00147 0.00000 -0.00129 -0.00126 2.21124 A29 1.84619 0.00309 0.00000 0.00286 0.00279 1.84898 A30 2.22373 -0.00162 0.00000 -0.00156 -0.00152 2.22221 A31 2.01079 -0.01176 0.00000 -0.02499 -0.02500 1.98578 A32 1.91198 0.00435 0.00000 0.00882 0.00890 1.92089 A33 1.88868 0.00129 0.00000 0.00165 0.00164 1.89032 A34 1.91692 0.00615 0.00000 0.01335 0.01339 1.93032 A35 1.86783 0.00335 0.00000 0.00737 0.00731 1.87513 A36 1.86118 -0.00302 0.00000 -0.00534 -0.00539 1.85579 A37 2.10603 -0.04046 0.00000 -0.07421 -0.07421 2.03182 A38 2.14994 -0.00445 0.00000 -0.00815 -0.00816 2.14178 A39 2.02717 0.04492 0.00000 0.08240 0.08240 2.10958 A40 1.89676 0.00384 0.00000 0.00833 0.00832 1.90507 A41 1.88392 0.00305 0.00000 0.00660 0.00659 1.89051 A42 1.88143 -0.00360 0.00000 -0.00816 -0.00819 1.87324 A43 1.90053 0.00282 0.00000 0.00796 0.00797 1.90850 A44 2.18730 -0.00066 0.00000 -0.00234 -0.00235 2.18495 A45 2.19535 -0.00216 0.00000 -0.00562 -0.00563 2.18972 A46 2.10365 -0.03211 0.00000 -0.07056 -0.07056 2.03309 D1 0.01330 -0.00022 0.00000 -0.00071 -0.00071 0.01259 D2 -3.12915 -0.00020 0.00000 -0.00068 -0.00067 -3.12982 D3 -3.12968 -0.00005 0.00000 -0.00017 -0.00017 -3.12986 D4 0.01106 -0.00003 0.00000 -0.00014 -0.00014 0.01092 D5 -0.01798 0.00051 0.00000 0.00159 0.00159 -0.01639 D6 3.12776 0.00050 0.00000 0.00149 0.00149 3.12925 D7 3.12499 0.00034 0.00000 0.00106 0.00106 3.12605 D8 -0.01245 0.00032 0.00000 0.00096 0.00096 -0.01149 D9 0.00748 -0.00029 0.00000 -0.00095 -0.00095 0.00653 D10 -3.13377 -0.00005 0.00000 -0.00023 -0.00023 -3.13400 D11 -3.13326 -0.00031 0.00000 -0.00099 -0.00098 -3.13424 D12 0.00867 -0.00006 0.00000 -0.00026 -0.00027 0.00841 D13 0.00206 -0.00017 0.00000 -0.00068 -0.00068 0.00138 D14 3.13508 0.00060 0.00000 0.00181 0.00180 3.13688 D15 3.13947 -0.00016 0.00000 -0.00057 -0.00058 3.13890 D16 -0.01070 0.00062 0.00000 0.00191 0.00191 -0.00879 D17 -0.02351 0.00057 0.00000 0.00174 0.00174 -0.02177 D18 3.12200 0.00065 0.00000 0.00191 0.00190 3.12390 D19 3.11775 0.00033 0.00000 0.00102 0.00102 3.11877 D20 -0.01993 0.00041 0.00000 0.00118 0.00118 -0.01875 D21 -3.08224 -0.00127 0.00000 -0.00389 -0.00387 -3.08612 D22 0.01968 -0.00119 0.00000 -0.00362 -0.00361 0.01608 D23 0.04474 -0.00064 0.00000 -0.00191 -0.00188 0.04286 D24 -3.13652 -0.00056 0.00000 -0.00164 -0.00161 -3.13813 D25 -0.00599 0.00058 0.00000 0.00182 0.00183 -0.00416 D26 3.13185 0.00060 0.00000 0.00194 0.00194 3.13379 D27 -3.13315 -0.00017 0.00000 -0.00043 -0.00040 -3.13354 D28 0.00469 -0.00015 0.00000 -0.00031 -0.00028 0.00441 D29 1.57014 0.00046 0.00000 0.00155 0.00156 1.57169 D30 -1.52339 0.00026 0.00000 0.00112 0.00114 -1.52226 D31 -0.57309 0.00179 0.00000 0.00435 0.00435 -0.56874 D32 2.61657 0.00159 0.00000 0.00393 0.00393 2.62050 D33 -2.58765 -0.00137 0.00000 -0.00335 -0.00336 -2.59101 D34 0.60201 -0.00156 0.00000 -0.00378 -0.00378 0.59823 D35 3.09030 -0.00333 0.00000 -0.00880 -0.00877 3.08153 D36 -1.02158 -0.00042 0.00000 -0.00258 -0.00258 -1.02416 D37 1.00114 -0.00096 0.00000 -0.00326 -0.00328 0.99786 D38 -1.05831 0.00003 0.00000 0.00037 0.00036 -1.05795 D39 1.11300 0.00295 0.00000 0.00660 0.00654 1.11954 D40 3.13572 0.00241 0.00000 0.00591 0.00585 3.14157 D41 0.97495 -0.00459 0.00000 -0.01208 -0.01201 0.96294 D42 -3.13693 -0.00168 0.00000 -0.00585 -0.00583 3.14043 D43 -1.11421 -0.00222 0.00000 -0.00654 -0.00652 -1.12073 D44 0.01897 -0.00033 0.00000 -0.00092 -0.00092 0.01806 D45 -3.12576 -0.00037 0.00000 -0.00101 -0.00101 -3.12677 D46 -3.11595 -0.00097 0.00000 -0.00292 -0.00289 -3.11884 D47 0.02250 -0.00101 0.00000 -0.00301 -0.00299 0.01952 D48 3.12406 0.00040 0.00000 0.00145 0.00146 3.12552 D49 -0.05754 0.00049 0.00000 0.00173 0.00174 -0.05580 D50 -0.02524 0.00104 0.00000 0.00359 0.00362 -0.02161 D51 3.07635 0.00112 0.00000 0.00387 0.00390 3.08025 D52 3.12772 0.00009 0.00000 0.00049 0.00050 3.12823 D53 -0.01009 0.00007 0.00000 0.00036 0.00038 -0.00971 D54 -0.01032 0.00014 0.00000 0.00058 0.00060 -0.00972 D55 3.13505 0.00012 0.00000 0.00045 0.00047 3.13552 D56 -3.11480 0.00117 0.00000 0.00221 0.00222 -3.11258 D57 0.01651 0.00290 0.00000 0.00765 0.00760 0.02411 D58 0.99967 -0.00077 0.00000 -0.00158 -0.00149 0.99818 D59 -2.15221 0.00096 0.00000 0.00386 0.00390 -2.14832 D60 -1.01418 -0.00217 0.00000 -0.00610 -0.00612 -1.02030 D61 2.11713 -0.00044 0.00000 -0.00067 -0.00073 2.11639 D62 3.11609 0.00320 0.00000 0.00643 0.00639 3.12248 D63 -1.13113 0.00264 0.00000 0.00478 0.00476 -1.12636 D64 -0.94209 -0.00431 0.00000 -0.00963 -0.00960 -0.95169 D65 1.09388 -0.00487 0.00000 -0.01127 -0.01123 1.08266 D66 1.07597 0.00110 0.00000 0.00287 0.00286 1.07883 D67 3.11195 0.00054 0.00000 0.00123 0.00122 3.11317 D68 -3.13671 0.00070 0.00000 0.00235 0.00243 -3.13427 D69 0.01447 -0.00068 0.00000 -0.00228 -0.00235 0.01212 Item Value Threshold Converged? Maximum Force 0.148280 0.002500 NO RMS Force 0.021260 0.001667 NO Maximum Displacement 0.146457 0.010000 NO RMS Displacement 0.035367 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412539 0.000000 3 C 1.397891 2.444629 0.000000 4 C 2.445070 1.397896 2.848233 0.000000 5 C 4.588984 4.576237 3.636321 3.604332 0.000000 6 C 4.663692 5.372625 3.285425 5.014818 2.573821 7 C 2.414810 2.800048 1.408685 2.457294 2.242970 8 C 2.783477 2.401431 2.441303 1.402972 2.226276 9 C 3.798088 4.195387 2.592686 3.623554 1.387949 10 C 5.257137 6.010543 3.944201 5.720665 3.439096 11 C 6.375012 7.288740 5.046787 7.120404 4.791567 12 N 6.021517 6.497722 4.819438 5.943309 3.282840 13 N 4.125549 3.720487 3.568364 2.515509 1.365630 14 O 7.141036 8.049957 5.902084 7.922592 5.742620 15 O 6.813587 7.804249 5.449135 7.675875 5.253651 16 H 1.060472 2.145901 2.129414 3.398830 5.595419 17 H 2.144619 1.060056 3.397522 2.129635 5.577344 18 H 2.138874 3.404724 1.060349 3.908532 4.186247 19 H 3.409852 2.146156 3.909005 1.060826 4.128373 20 H 5.642612 5.615331 4.644008 4.577347 1.057919 21 H 5.599929 6.219717 4.243060 5.724300 2.760737 22 H 4.403075 5.329125 3.020233 5.223561 3.382008 23 H 4.621745 5.441920 3.423738 5.332116 3.776312 24 H 6.598695 7.100264 5.461363 6.617023 4.222906 25 H 6.745578 7.188619 5.491347 6.531884 3.426272 26 H 4.866273 4.221363 4.477232 2.868924 2.102596 27 H 7.912447 8.884366 6.669681 8.803216 6.584291 6 7 8 9 10 6 C 0.000000 7 C 2.610765 0.000000 8 C 3.737749 1.412475 0.000000 9 C 1.491403 1.421575 2.284638 0.000000 10 C 1.548951 3.449471 4.526029 2.534436 0.000000 11 C 2.542305 4.770593 5.946073 3.861677 1.485962 12 N 2.482483 4.007534 4.708600 2.965010 1.480133 13 N 3.695413 2.239671 1.363046 2.251146 4.497600 14 O 3.717881 5.702386 6.817875 4.891455 2.361601 15 O 2.803441 5.233987 6.477534 4.282880 2.390417 16 H 5.374372 3.376221 3.843833 4.697282 5.880933 17 H 6.425346 3.860028 3.364759 5.253609 7.025134 18 H 3.108020 2.155353 3.408222 2.921593 3.655385 19 H 5.884764 3.419296 2.150715 4.433548 6.574148 20 H 2.929128 3.273077 3.236706 2.189125 3.677057 21 H 1.095241 3.433451 4.377288 2.129558 2.175796 22 H 1.094551 2.784867 4.095078 2.117534 2.170391 23 H 2.161874 3.212240 4.319908 2.747005 1.098117 24 H 3.369372 4.788731 5.476217 3.891762 2.054705 25 H 2.698851 4.565149 5.212687 3.317345 2.045422 26 H 4.606160 3.202282 2.102724 3.206999 5.355236 27 H 4.443776 6.538196 7.696872 5.713669 3.213379 11 12 13 14 15 11 C 0.000000 12 N 2.438547 0.000000 13 N 5.929717 4.335538 0.000000 14 O 1.289861 2.859855 6.814002 0.000000 15 O 1.234295 3.423208 6.457594 2.195671 0.000000 16 H 6.849495 6.772110 5.184445 7.551083 7.237298 17 H 8.285288 7.497279 4.619502 9.001696 8.809587 18 H 4.503628 4.788758 4.394961 5.350732 4.799401 19 H 8.011976 6.626159 2.843095 8.788370 8.597845 20 H 4.890155 3.226065 2.143023 5.809940 5.304389 21 H 2.803564 2.760084 4.049167 4.020362 2.769373 22 H 2.756707 3.422549 4.332666 3.969551 2.707976 23 H 2.095685 2.076196 4.569359 2.621531 3.076705 24 H 2.602295 1.019990 5.168911 2.525170 3.734479 25 H 2.647688 1.021197 4.630951 3.157530 3.375952 26 H 6.785384 5.003168 0.994962 7.627544 7.330710 27 H 1.903629 3.726735 7.694918 0.938329 2.351961 16 17 18 19 20 16 H 0.000000 17 H 2.462241 0.000000 18 H 2.453822 4.272100 0.000000 19 H 4.279987 2.465277 4.969285 0.000000 20 H 6.641115 6.600900 5.102337 4.985884 0.000000 21 H 6.338421 7.277039 4.091837 6.512507 2.748114 22 H 4.954343 6.345400 2.561407 6.180735 3.862936 23 H 5.158678 6.399852 3.109967 6.224437 4.243037 24 H 7.278510 8.055436 5.369301 7.282678 4.164436 25 H 7.531477 8.212756 5.452544 7.170166 3.069537 26 H 5.923069 4.986859 5.352410 2.823321 2.528743 27 H 8.259480 9.829453 6.032821 9.687812 6.606931 21 22 23 24 25 21 H 0.000000 22 H 1.750041 0.000000 23 H 3.068124 2.509023 0.000000 24 H 3.688368 4.195654 2.364103 0.000000 25 H 2.550856 3.680967 2.923040 1.644298 0.000000 26 H 4.848318 5.290663 5.456133 5.792724 5.220763 27 H 4.635289 4.577300 3.499750 3.364923 3.883772 26 27 26 H 0.000000 27 H 8.513976 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824051 -2.077984 0.079136 2 6 0 -3.883747 -1.214954 0.436190 3 6 0 -1.571950 -1.567882 -0.276023 4 6 0 -3.713360 0.172503 0.429563 5 6 0 -0.710806 1.960572 -0.452868 6 6 0 1.111535 0.208645 -0.936993 7 6 0 -1.389447 -0.171153 -0.291283 8 6 0 -2.462261 0.681731 0.050395 9 6 0 -0.270418 0.651868 -0.593423 10 6 0 2.003196 -0.008802 0.310767 11 6 0 3.359144 -0.528209 -0.004997 12 7 0 2.094721 1.243864 1.093866 13 7 0 -2.020192 1.965923 -0.065020 14 8 0 4.133493 -0.759490 1.000306 15 8 0 3.740689 -0.738545 -1.159841 16 1 0 -2.977499 -3.127295 0.080444 17 1 0 -4.822003 -1.623659 0.712510 18 1 0 -0.779490 -2.224369 -0.531704 19 1 0 -4.506457 0.821326 0.704116 20 1 0 -0.137972 2.836954 -0.604557 21 1 0 1.583141 0.940579 -1.601383 22 1 0 1.054878 -0.725062 -1.505345 23 1 0 1.512291 -0.744567 0.961554 24 1 0 2.669213 1.080422 1.920683 25 1 0 2.573005 1.943966 0.524705 26 1 0 -2.563375 2.781211 0.108781 27 1 0 4.992094 -1.081745 0.801770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3036524 0.3188091 0.2823126 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 947.1632755488 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.338737438 A.U. after 13 cycles Convg = 0.6491D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053220382 RMS 0.008031954 Step number 2 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00714 0.01069 0.01381 0.01665 Eigenvalues --- 0.01939 0.01950 0.01953 0.01974 0.01978 Eigenvalues --- 0.01982 0.02016 0.02081 0.02145 0.02178 Eigenvalues --- 0.02288 0.02319 0.02457 0.03997 0.04099 Eigenvalues --- 0.04304 0.04509 0.05195 0.05422 0.06872 Eigenvalues --- 0.09570 0.12940 0.15672 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.17828 0.18869 0.21924 0.21997 Eigenvalues --- 0.22538 0.22884 0.24413 0.24634 0.24824 Eigenvalues --- 0.24965 0.26490 0.27111 0.34278 0.34417 Eigenvalues --- 0.34448 0.34937 0.35304 0.37470 0.38314 Eigenvalues --- 0.40459 0.42562 0.43232 0.43935 0.43983 Eigenvalues --- 0.43995 0.44029 0.44031 0.44039 0.44062 Eigenvalues --- 0.44085 0.44383 0.45541 0.46304 0.53429 Eigenvalues --- 0.53680 0.55268 0.74099 0.86323 0.98714 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.58391 -0.58391 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.09117882 RMS(Int)= 0.00294248 Iteration 2 RMS(Cart)= 0.00502044 RMS(Int)= 0.00003630 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00003566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66931 -0.00069 0.00019 -0.00173 -0.00154 2.66777 R2 2.64163 -0.00678 -0.00453 -0.00260 -0.00712 2.63451 R3 2.00400 0.01933 0.01623 0.00143 0.01765 2.02166 R4 2.64164 -0.00691 -0.00533 -0.00141 -0.00675 2.63489 R5 2.00321 0.01943 0.01629 0.00144 0.01773 2.02094 R6 2.66203 -0.00095 -0.00002 -0.00112 -0.00114 2.66089 R7 2.00377 0.01947 0.01620 0.00166 0.01786 2.02163 R8 2.65123 -0.00291 -0.00129 -0.00166 -0.00295 2.64828 R9 2.00467 0.01955 0.01659 0.00114 0.01773 2.02240 R10 2.62284 -0.00899 -0.00344 -0.00754 -0.01100 2.61184 R11 2.58067 0.01346 0.00969 0.00069 0.01038 2.59104 R12 1.99918 0.01751 0.01527 0.00040 0.01567 2.01485 R13 2.81834 0.00724 0.00609 0.00205 0.00815 2.82649 R14 2.92709 -0.00476 -0.00327 -0.00423 -0.00750 2.91959 R15 2.06971 0.00111 0.00087 0.00044 0.00132 2.07102 R16 2.06840 0.00053 0.00047 0.00011 0.00058 2.06898 R17 2.66919 0.00717 0.00601 0.00145 0.00748 2.67667 R18 2.68639 0.01604 0.01217 0.00192 0.01407 2.70046 R19 2.57578 0.01321 0.00915 0.00196 0.01113 2.58691 R20 2.80806 0.02110 0.01378 0.01098 0.02476 2.83283 R21 2.79705 0.00050 0.00265 -0.00371 -0.00106 2.79598 R22 2.07514 0.00104 0.00144 -0.00069 0.00076 2.07590 R23 2.43748 0.05322 0.02723 0.00199 0.02922 2.46670 R24 2.33248 -0.01488 0.00477 -0.01540 -0.01063 2.32185 R25 1.92750 -0.00130 -0.00082 -0.00052 -0.00134 1.92616 R26 1.92978 -0.00043 -0.00031 -0.00011 -0.00042 1.92936 R27 1.88021 0.01233 0.01059 -0.00122 0.00937 1.88958 R28 1.77318 0.03481 0.02438 -0.00345 0.02093 1.79412 A1 2.10975 0.00176 0.00180 -0.00042 0.00138 2.11112 A2 2.08942 -0.00157 -0.00113 -0.00178 -0.00292 2.08650 A3 2.08402 -0.00019 -0.00067 0.00221 0.00154 2.08556 A4 2.11038 0.00166 0.00138 0.00058 0.00195 2.11233 A5 2.08787 -0.00058 -0.00012 -0.00092 -0.00102 2.08684 A6 2.08494 -0.00108 -0.00126 0.00033 -0.00093 2.08402 A7 2.07214 0.00120 0.00035 0.00253 0.00288 2.07503 A8 2.09989 -0.00017 0.00007 -0.00029 -0.00022 2.09967 A9 2.11114 -0.00103 -0.00043 -0.00223 -0.00266 2.10848 A10 2.06035 -0.00241 -0.00225 -0.00101 -0.00328 2.05706 A11 2.11145 0.00063 0.00036 0.00039 0.00076 2.11222 A12 2.11139 0.00179 0.00190 0.00061 0.00252 2.11390 A13 1.91419 0.00214 0.00044 0.00326 0.00363 1.91781 A14 2.20779 0.00478 0.00310 0.01162 0.01474 2.22252 A15 2.16114 -0.00691 -0.00353 -0.01478 -0.01830 2.14284 A16 1.97095 0.00222 0.00146 0.00442 0.00589 1.97683 A17 1.91786 0.00210 0.00224 0.00874 0.01099 1.92885 A18 1.90199 0.00103 0.00102 0.00381 0.00486 1.90685 A19 1.91198 -0.00277 -0.00254 -0.00441 -0.00703 1.90495 A20 1.90533 -0.00273 -0.00219 -0.00855 -0.01078 1.89455 A21 1.85186 0.00000 -0.00006 -0.00467 -0.00486 1.84700 A22 2.09171 -0.00543 -0.00414 -0.00358 -0.00773 2.08398 A23 2.31627 0.00478 0.00279 0.00483 0.00762 2.32389 A24 1.87519 0.00065 0.00135 -0.00120 0.00011 1.87530 A25 2.12177 0.00322 0.00288 0.00212 0.00497 2.12674 A26 2.28374 0.00118 0.00131 -0.00214 -0.00083 2.28292 A27 1.87766 -0.00440 -0.00419 0.00002 -0.00414 1.87352 A28 2.21124 0.00046 -0.00028 0.00280 0.00255 2.21379 A29 1.84898 0.00168 0.00063 0.00072 0.00128 1.85025 A30 2.22221 -0.00214 -0.00034 -0.00340 -0.00371 2.21850 A31 1.98578 -0.00792 -0.00562 -0.01472 -0.02035 1.96543 A32 1.92089 0.00309 0.00200 0.00507 0.00711 1.92800 A33 1.89032 0.00118 0.00037 0.00195 0.00225 1.89258 A34 1.93032 0.00390 0.00301 0.00546 0.00851 1.93883 A35 1.87513 0.00173 0.00164 -0.00076 0.00081 1.87594 A36 1.85579 -0.00171 -0.00121 0.00401 0.00275 1.85853 A37 2.03182 -0.01925 -0.01668 -0.01233 -0.02911 2.00271 A38 2.14178 0.00870 -0.00183 0.02504 0.02311 2.16489 A39 2.10958 0.01056 0.01852 -0.01260 0.00583 2.11541 A40 1.90507 0.00135 0.00187 -0.00125 0.00062 1.90569 A41 1.89051 0.00196 0.00148 0.00210 0.00357 1.89409 A42 1.87324 -0.00209 -0.00184 -0.00573 -0.00757 1.86567 A43 1.90850 -0.00005 0.00179 -0.00242 -0.00064 1.90787 A44 2.18495 0.00035 -0.00053 0.00144 0.00091 2.18587 A45 2.18972 -0.00030 -0.00127 0.00098 -0.00028 2.18945 A46 2.03309 -0.02571 -0.01586 -0.05458 -0.07044 1.96265 D1 0.01259 -0.00021 -0.00016 -0.00385 -0.00400 0.00859 D2 -3.12982 -0.00020 -0.00015 -0.00367 -0.00381 -3.13364 D3 -3.12986 -0.00007 -0.00004 -0.00168 -0.00172 -3.13157 D4 0.01092 -0.00006 -0.00003 -0.00150 -0.00153 0.00939 D5 -0.01639 0.00047 0.00036 0.00835 0.00872 -0.00768 D6 3.12925 0.00042 0.00033 0.00695 0.00728 3.13653 D7 3.12605 0.00032 0.00024 0.00619 0.00643 3.13248 D8 -0.01149 0.00028 0.00022 0.00478 0.00500 -0.00649 D9 0.00653 -0.00027 -0.00021 -0.00465 -0.00485 0.00168 D10 -3.13400 -0.00009 -0.00005 -0.00200 -0.00204 -3.13605 D11 -3.13424 -0.00028 -0.00022 -0.00483 -0.00504 -3.13928 D12 0.00841 -0.00009 -0.00006 -0.00217 -0.00223 0.00618 D13 0.00138 -0.00020 -0.00015 -0.00441 -0.00456 -0.00318 D14 3.13688 0.00047 0.00040 0.00666 0.00707 -3.13924 D15 3.13890 -0.00016 -0.00013 -0.00298 -0.00311 3.13578 D16 -0.00879 0.00051 0.00043 0.00808 0.00852 -0.00027 D17 -0.02177 0.00050 0.00039 0.00859 0.00898 -0.01279 D18 3.12390 0.00050 0.00043 0.00792 0.00836 3.13226 D19 3.11877 0.00032 0.00023 0.00594 0.00616 3.12493 D20 -0.01875 0.00032 0.00027 0.00526 0.00554 -0.01321 D21 -3.08612 -0.00102 -0.00087 -0.01742 -0.01832 -3.10443 D22 0.01608 -0.00095 -0.00081 -0.01450 -0.01531 0.00077 D23 0.04286 -0.00052 -0.00042 -0.00933 -0.00967 0.03319 D24 -3.13813 -0.00046 -0.00036 -0.00641 -0.00666 3.13840 D25 -0.00416 0.00049 0.00041 0.00726 0.00768 0.00352 D26 3.13379 0.00051 0.00044 0.00800 0.00843 -3.14096 D27 -3.13354 -0.00008 -0.00009 -0.00080 -0.00078 -3.13432 D28 0.00441 -0.00006 -0.00006 -0.00006 -0.00003 0.00438 D29 1.57169 0.00050 0.00035 0.00906 0.00944 1.58113 D30 -1.52226 0.00032 0.00026 0.00539 0.00566 -1.51659 D31 -0.56874 0.00098 0.00098 0.00525 0.00621 -0.56253 D32 2.62050 0.00080 0.00088 0.00158 0.00243 2.62293 D33 -2.59101 -0.00078 -0.00075 0.00381 0.00306 -2.58794 D34 0.59823 -0.00096 -0.00085 0.00015 -0.00071 0.59752 D35 3.08153 -0.00250 -0.00197 -0.13917 -0.14112 2.94042 D36 -1.02416 -0.00082 -0.00058 -0.13897 -0.13956 -1.16372 D37 0.99786 -0.00052 -0.00074 -0.13031 -0.13105 0.86681 D38 -1.05795 -0.00027 0.00008 -0.12805 -0.12800 -1.18594 D39 1.11954 0.00140 0.00147 -0.12785 -0.12644 0.99310 D40 3.14157 0.00171 0.00131 -0.11920 -0.11793 3.02363 D41 0.96294 -0.00335 -0.00270 -0.14091 -0.14355 0.81939 D42 3.14043 -0.00167 -0.00131 -0.14071 -0.14199 2.99843 D43 -1.12073 -0.00137 -0.00147 -0.13206 -0.13349 -1.25422 D44 0.01806 -0.00026 -0.00021 -0.00413 -0.00435 0.01371 D45 -3.12677 -0.00026 -0.00023 -0.00360 -0.00385 -3.13062 D46 -3.11884 -0.00080 -0.00065 -0.01268 -0.01327 -3.13212 D47 0.01952 -0.00079 -0.00067 -0.01215 -0.01278 0.00673 D48 3.12552 0.00038 0.00033 0.00612 0.00642 3.13195 D49 -0.05580 0.00052 0.00039 0.00925 0.00963 -0.04617 D50 -0.02161 0.00097 0.00081 0.01617 0.01702 -0.00459 D51 3.08025 0.00111 0.00088 0.01930 0.02023 3.10048 D52 3.12823 0.00016 0.00011 0.00381 0.00394 3.13217 D53 -0.00971 0.00014 0.00008 0.00307 0.00319 -0.00653 D54 -0.00972 0.00015 0.00013 0.00321 0.00338 -0.00635 D55 3.13552 0.00012 0.00011 0.00246 0.00262 3.13814 D56 -3.11258 0.00072 0.00050 -0.00181 -0.00137 -3.11395 D57 0.02411 0.00210 0.00171 0.02168 0.02339 0.04750 D58 0.99818 -0.00048 -0.00033 -0.00172 -0.00205 0.99612 D59 -2.14832 0.00090 0.00088 0.02177 0.02271 -2.12561 D60 -1.02030 -0.00149 -0.00137 -0.00895 -0.01035 -1.03065 D61 2.11639 -0.00010 -0.00016 0.01454 0.01441 2.13081 D62 3.12248 0.00246 0.00144 -0.00373 -0.00231 3.12017 D63 -1.12636 0.00179 0.00107 -0.01007 -0.00901 -1.13537 D64 -0.95169 -0.00266 -0.00216 -0.01505 -0.01720 -0.96889 D65 1.08266 -0.00333 -0.00252 -0.02139 -0.02390 1.05875 D66 1.07883 0.00043 0.00064 -0.01090 -0.01025 1.06857 D67 3.11317 -0.00024 0.00028 -0.01723 -0.01695 3.09622 D68 -3.13427 0.00073 0.00055 0.01231 0.01277 -3.12151 D69 0.01212 -0.00062 -0.00053 -0.01083 -0.01127 0.00085 Item Value Threshold Converged? Maximum Force 0.053220 0.002500 NO RMS Force 0.008032 0.001667 NO Maximum Displacement 0.368692 0.010000 NO RMS Displacement 0.091585 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411725 0.000000 3 C 1.394121 2.441599 0.000000 4 C 2.442608 1.394326 2.847607 0.000000 5 C 4.589179 4.577990 3.638766 3.611420 0.000000 6 C 4.673643 5.383047 3.299017 5.028316 2.574194 7 C 2.413110 2.800736 1.408084 2.462801 2.245432 8 C 2.777070 2.394667 2.438718 1.401410 2.235057 9 C 3.805153 4.202342 2.603283 3.633240 1.382126 10 C 5.265176 6.029087 3.950236 5.748678 3.447137 11 C 6.271534 7.220001 4.948277 7.094921 4.834431 12 N 6.165916 6.673611 4.942269 6.134363 3.387691 13 N 4.124754 3.719679 3.570342 2.518951 1.371121 14 O 7.043814 7.988443 5.811981 7.904915 5.782172 15 O 6.658094 7.689519 5.308886 7.619390 5.317978 16 H 1.069815 2.151059 2.134631 3.403330 5.605131 17 H 2.150957 1.069436 3.402345 2.133563 5.588683 18 H 2.143150 3.410459 1.069802 3.917355 4.193957 19 H 3.416339 2.151170 3.917789 1.070209 4.142439 20 H 5.652506 5.621859 4.659756 4.585458 1.066211 21 H 5.615261 6.234967 4.262645 5.743139 2.773486 22 H 4.417363 5.340540 3.039738 5.235314 3.383584 23 H 4.619270 5.424581 3.423581 5.299601 3.700095 24 H 6.726307 7.262973 5.563956 6.795339 4.309129 25 H 6.892651 7.386940 5.613657 6.767420 3.626642 26 H 4.869685 4.223958 4.483687 2.875136 2.112348 27 H 7.762595 8.780119 6.531281 8.756522 6.621436 6 7 8 9 10 6 C 0.000000 7 C 2.618877 0.000000 8 C 3.750447 1.416431 0.000000 9 C 1.495713 1.429023 2.293931 0.000000 10 C 1.544983 3.456583 4.549487 2.539602 0.000000 11 C 2.532799 4.721811 5.936150 3.858113 1.499067 12 N 2.484887 4.139210 4.881079 3.056185 1.479570 13 N 3.703590 2.244188 1.368936 2.253718 4.519394 14 O 3.713019 5.659820 6.813223 4.889855 2.364176 15 O 2.811194 5.166351 6.451379 4.285442 2.412224 16 H 5.392373 3.383592 3.846760 4.713722 5.891821 17 H 6.445064 3.870064 3.367302 5.269979 7.054032 18 H 3.121261 2.161053 3.415326 2.935903 3.649932 19 H 5.906491 3.433965 2.158583 4.450435 6.615705 20 H 2.946641 3.287097 3.248687 2.198811 3.700631 21 H 1.095939 3.450016 4.397928 2.141766 2.167647 22 H 1.094858 2.795033 4.106097 2.125066 2.159151 23 H 2.160372 3.173755 4.273345 2.699358 1.098518 24 H 3.369429 4.897345 5.629932 3.961697 2.054118 25 H 2.710201 4.723742 5.437631 3.452811 2.047270 26 H 4.618120 3.211904 2.112226 3.213505 5.384329 27 H 4.415662 6.465004 7.670087 5.693771 3.206390 11 12 13 14 15 11 C 0.000000 12 N 2.456071 0.000000 13 N 5.962916 4.491764 0.000000 14 O 1.305323 2.859560 6.849197 0.000000 15 O 1.228671 3.437581 6.495529 2.208013 0.000000 16 H 6.726211 6.912479 5.193194 7.430945 7.050441 17 H 8.220163 7.689523 4.627371 8.943147 8.692182 18 H 4.364664 4.874568 4.405193 5.222258 4.609141 19 H 8.013597 6.837006 2.851566 8.798827 8.571051 20 H 4.989475 3.302433 2.144667 5.900255 5.446245 21 H 2.839955 2.700158 4.066350 4.049581 2.859719 22 H 2.670272 3.414413 4.339933 3.910405 2.601488 23 H 2.107939 2.078065 4.502597 2.620819 3.098762 24 H 2.626626 1.019280 5.308307 2.526912 3.750883 25 H 2.656592 1.020975 4.872853 3.148918 3.382441 26 H 6.840266 5.167541 0.999922 7.685200 7.394345 27 H 1.884622 3.727546 7.723312 0.949405 2.310976 16 17 18 19 20 16 H 0.000000 17 H 2.467023 0.000000 18 H 2.460624 4.283915 0.000000 19 H 4.291479 2.470987 4.987530 0.000000 20 H 6.661577 6.615657 5.125637 4.995990 0.000000 21 H 6.361841 7.301249 4.110794 6.538388 2.777364 22 H 4.977014 6.365283 2.582051 6.199775 3.881757 23 H 5.176732 6.394776 3.133576 6.196079 4.178144 24 H 7.401920 8.236892 5.434760 7.485382 4.231090 25 H 7.663342 8.427539 5.519576 7.438156 3.273582 26 H 5.935602 4.996606 5.367585 2.830254 2.526555 27 H 8.075255 9.724779 5.844658 9.674931 6.708502 21 22 23 24 25 21 H 0.000000 22 H 1.747636 0.000000 23 H 3.061301 2.551603 0.000000 24 H 3.641844 4.184002 2.362468 0.000000 25 H 2.498051 3.646783 2.925772 1.638959 0.000000 26 H 4.868082 5.301309 5.389588 5.946163 5.485573 27 H 4.649763 4.472116 3.501275 3.382071 3.866604 26 27 26 H 0.000000 27 H 8.571658 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766542 -2.102943 -0.094719 2 6 0 3.856942 -1.269539 -0.425525 3 6 0 1.528302 -1.561691 0.247891 4 6 0 3.730990 0.118995 -0.409624 5 6 0 0.757681 1.989987 0.427738 6 6 0 -1.115730 0.293984 0.918024 7 6 0 1.380229 -0.161574 0.269045 8 6 0 2.488349 0.659841 -0.052861 9 6 0 0.280995 0.700498 0.570082 10 6 0 -2.016886 0.085746 -0.319525 11 6 0 -3.316326 -0.580489 0.019279 12 7 0 -2.243497 1.370975 -1.016633 13 7 0 2.077709 1.961016 0.058065 14 8 0 -4.097194 -0.806335 -1.002048 15 8 0 -3.657310 -0.882645 1.160359 16 1 0 2.892139 -3.165303 -0.105702 17 1 0 4.794914 -1.708671 -0.692106 18 1 0 0.707784 -2.203176 0.492274 19 1 0 4.556237 0.750615 -0.665301 20 1 0 0.217739 2.898400 0.569354 21 1 0 -1.578355 1.035913 1.578781 22 1 0 -1.088283 -0.639246 1.489900 23 1 0 -1.487677 -0.564724 -1.029149 24 1 0 -2.822271 1.208160 -1.839702 25 1 0 -2.773678 1.986378 -0.398105 26 1 0 2.648493 2.765296 -0.106807 27 1 0 -4.917040 -1.212631 -0.748777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2657824 0.3213228 0.2810524 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 944.7097002169 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.347177017 A.U. after 16 cycles Convg = 0.5627D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.040550996 RMS 0.005520174 Step number 3 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00253 0.00711 0.01072 0.01379 0.01664 Eigenvalues --- 0.01939 0.01949 0.01953 0.01974 0.01978 Eigenvalues --- 0.01981 0.02028 0.02083 0.02174 0.02177 Eigenvalues --- 0.02285 0.02323 0.02457 0.03997 0.04086 Eigenvalues --- 0.04357 0.04514 0.05244 0.05471 0.06802 Eigenvalues --- 0.09615 0.12977 0.14982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16048 0.17717 0.19327 0.21974 0.22045 Eigenvalues --- 0.22536 0.22886 0.24004 0.24507 0.24861 Eigenvalues --- 0.24975 0.26510 0.27078 0.34252 0.34418 Eigenvalues --- 0.34426 0.34719 0.35061 0.36487 0.38404 Eigenvalues --- 0.40461 0.42442 0.43240 0.43834 0.43981 Eigenvalues --- 0.44000 0.44031 0.44033 0.44039 0.44061 Eigenvalues --- 0.44094 0.44368 0.45031 0.46316 0.52701 Eigenvalues --- 0.53603 0.55275 0.69370 0.84566 0.99174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.06519 -0.84108 -0.22412 Cosine: 0.988 > 0.840 Length: 0.916 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05783495 RMS(Int)= 0.00178849 Iteration 2 RMS(Cart)= 0.00272243 RMS(Int)= 0.00006737 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00006727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006727 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66777 -0.00046 -0.00145 -0.00142 -0.00287 2.66490 R2 2.63451 -0.00384 -0.01210 0.00059 -0.01149 2.62301 R3 2.02166 0.01212 0.03499 -0.00163 0.03335 2.05501 R4 2.63489 -0.00376 -0.01250 0.00252 -0.01000 2.62490 R5 2.02094 0.01224 0.03512 -0.00134 0.03378 2.05473 R6 2.66089 -0.00064 -0.00123 -0.00123 -0.00244 2.65845 R7 2.02163 0.01232 0.03518 -0.00088 0.03430 2.05593 R8 2.64828 -0.00180 -0.00443 -0.00110 -0.00554 2.64274 R9 2.02240 0.01226 0.03543 -0.00190 0.03353 2.05593 R10 2.61184 -0.00584 -0.01516 -0.00639 -0.02161 2.59023 R11 2.59104 0.00881 0.02071 0.00053 0.02123 2.61227 R12 2.01485 0.01099 0.03191 -0.00226 0.02965 2.04450 R13 2.82649 0.00367 0.01475 -0.00455 0.01021 2.83669 R14 2.91959 -0.00328 -0.01125 -0.00496 -0.01621 2.90338 R15 2.07102 0.00088 0.00228 0.00124 0.00351 2.07454 R16 2.06898 0.00024 0.00108 -0.00051 0.00058 2.06956 R17 2.67667 0.00446 0.01396 -0.00026 0.01375 2.69041 R18 2.70046 0.01042 0.02713 0.00105 0.02816 2.72862 R19 2.58691 0.00852 0.02098 0.00105 0.02208 2.60900 R20 2.83283 0.01495 0.04012 0.01567 0.05579 2.88862 R21 2.79598 -0.00127 0.00151 -0.01273 -0.01122 2.78476 R22 2.07590 0.00028 0.00224 -0.00302 -0.00078 2.07512 R23 2.46670 0.04055 0.05828 0.01400 0.07228 2.53898 R24 2.32185 -0.01198 -0.00656 -0.01894 -0.02550 2.29635 R25 1.92616 -0.00063 -0.00225 0.00061 -0.00164 1.92452 R26 1.92936 -0.00022 -0.00076 0.00020 -0.00055 1.92881 R27 1.88958 0.00742 0.02054 -0.00384 0.01671 1.90629 R28 1.79412 0.02409 0.04661 -0.00007 0.04654 1.84066 A1 2.11112 0.00105 0.00326 -0.00102 0.00223 2.11336 A2 2.08650 -0.00099 -0.00424 -0.00143 -0.00567 2.08083 A3 2.08556 -0.00006 0.00098 0.00246 0.00343 2.08900 A4 2.11233 0.00092 0.00345 -0.00064 0.00277 2.11510 A5 2.08684 -0.00036 -0.00121 -0.00106 -0.00224 2.08460 A6 2.08402 -0.00056 -0.00224 0.00169 -0.00053 2.08348 A7 2.07503 0.00083 0.00343 0.00243 0.00588 2.08091 A8 2.09967 -0.00011 -0.00016 -0.00015 -0.00032 2.09935 A9 2.10848 -0.00071 -0.00326 -0.00229 -0.00556 2.10292 A10 2.05706 -0.00148 -0.00574 0.00017 -0.00563 2.05143 A11 2.11222 0.00042 0.00117 0.00070 0.00189 2.11410 A12 2.11390 0.00105 0.00457 -0.00084 0.00375 2.11765 A13 1.91781 0.00110 0.00430 0.00070 0.00487 1.92268 A14 2.22252 0.00348 0.01879 0.01400 0.03281 2.25533 A15 2.14284 -0.00458 -0.02301 -0.01478 -0.03777 2.10507 A16 1.97683 -0.00008 0.00773 -0.01252 -0.00485 1.97198 A17 1.92885 0.00122 0.01394 -0.01242 0.00137 1.93022 A18 1.90685 0.00131 0.00620 0.01948 0.02568 1.93253 A19 1.90495 -0.00136 -0.01002 -0.00842 -0.01862 1.88633 A20 1.89455 -0.00093 -0.01367 0.01409 0.00030 1.89485 A21 1.84700 -0.00020 -0.00524 0.00125 -0.00428 1.84272 A22 2.08398 -0.00336 -0.01237 -0.00186 -0.01424 2.06974 A23 2.32389 0.00322 0.01090 0.00566 0.01654 2.34044 A24 1.87530 0.00013 0.00147 -0.00376 -0.00232 1.87298 A25 2.12674 0.00204 0.00816 0.00098 0.00908 2.13582 A26 2.28292 0.00056 0.00043 -0.00313 -0.00273 2.28019 A27 1.87352 -0.00260 -0.00859 0.00217 -0.00635 1.86717 A28 2.21379 0.00026 0.00243 0.00219 0.00466 2.21845 A29 1.85025 0.00139 0.00198 0.00318 0.00504 1.85529 A30 2.21850 -0.00165 -0.00429 -0.00519 -0.00945 2.20906 A31 1.96543 -0.00373 -0.02728 0.00430 -0.02294 1.94249 A32 1.92800 0.00023 0.00957 -0.01748 -0.00775 1.92025 A33 1.89258 0.00093 0.00277 0.00519 0.00789 1.90046 A34 1.93883 0.00286 0.01206 0.00687 0.01883 1.95765 A35 1.87594 0.00061 0.00250 0.00103 0.00335 1.87929 A36 1.85853 -0.00077 0.00172 0.00049 0.00207 1.86061 A37 2.00271 -0.01242 -0.04764 -0.00868 -0.05647 1.94624 A38 2.16489 0.00548 0.02279 0.02136 0.04401 2.20890 A39 2.11541 0.00694 0.02468 -0.01189 0.01264 2.12804 A40 1.90569 0.00125 0.00252 0.00528 0.00779 1.91349 A41 1.89409 0.00117 0.00528 0.00235 0.00763 1.90171 A42 1.86567 -0.00130 -0.00990 -0.00002 -0.00995 1.85572 A43 1.90787 -0.00003 0.00111 -0.00233 -0.00122 1.90664 A44 2.18587 0.00016 0.00045 0.00052 0.00097 2.18683 A45 2.18945 -0.00013 -0.00156 0.00182 0.00026 2.18971 A46 1.96265 -0.01590 -0.09085 -0.03657 -0.12742 1.83523 D1 0.00859 -0.00013 -0.00442 -0.00289 -0.00730 0.00128 D2 -3.13364 -0.00013 -0.00421 -0.00360 -0.00779 -3.14143 D3 -3.13157 -0.00008 -0.00187 -0.00562 -0.00749 -3.13906 D4 0.00939 -0.00009 -0.00166 -0.00633 -0.00798 0.00141 D5 -0.00768 0.00023 0.00964 -0.00039 0.00925 0.00157 D6 3.13653 0.00022 0.00809 0.00077 0.00885 -3.13781 D7 3.13248 0.00018 0.00709 0.00233 0.00942 -3.14128 D8 -0.00649 0.00017 0.00554 0.00349 0.00902 0.00253 D9 0.00168 -0.00012 -0.00538 0.00173 -0.00363 -0.00195 D10 -3.13605 -0.00010 -0.00223 -0.00572 -0.00793 3.13921 D11 -3.13928 -0.00011 -0.00559 0.00244 -0.00314 3.14077 D12 0.00618 -0.00009 -0.00243 -0.00501 -0.00743 -0.00126 D13 -0.00318 -0.00005 -0.00501 0.00463 -0.00039 -0.00357 D14 -3.13924 0.00018 0.00794 -0.00632 0.00160 -3.13764 D15 3.13578 -0.00004 -0.00345 0.00347 0.00002 3.13581 D16 -0.00027 0.00019 0.00950 -0.00747 0.00201 0.00174 D17 -0.01279 0.00028 0.00995 0.00263 0.01262 -0.00017 D18 3.13226 0.00022 0.00933 -0.00388 0.00544 3.13770 D19 3.12493 0.00025 0.00679 0.01009 0.01692 -3.14133 D20 -0.01321 0.00019 0.00617 0.00358 0.00975 -0.00346 D21 -3.10443 -0.00036 -0.02038 0.01186 -0.00853 -3.11297 D22 0.00077 -0.00030 -0.01712 0.01663 -0.00045 0.00032 D23 0.03319 -0.00032 -0.01072 -0.00874 -0.01958 0.01361 D24 3.13840 -0.00026 -0.00745 -0.00398 -0.01150 3.12690 D25 0.00352 0.00012 0.00859 -0.01230 -0.00370 -0.00018 D26 -3.14096 0.00016 0.00942 -0.00982 -0.00034 -3.14131 D27 -3.13432 0.00006 -0.00092 0.00711 0.00607 -3.12826 D28 0.00438 0.00010 -0.00009 0.00959 0.00942 0.01380 D29 1.58113 -0.00023 0.01040 -0.04700 -0.03663 1.54450 D30 -1.51659 -0.00037 0.00629 -0.05296 -0.04667 -1.56326 D31 -0.56253 0.00069 0.00759 -0.01761 -0.01002 -0.57255 D32 2.62293 0.00055 0.00347 -0.02357 -0.02006 2.60288 D33 -2.58794 -0.00053 0.00251 -0.02347 -0.02098 -2.60892 D34 0.59752 -0.00068 -0.00161 -0.02943 -0.03101 0.56650 D35 2.94042 -0.00086 -0.15228 0.09323 -0.05913 2.88128 D36 -1.16372 0.00030 -0.14924 0.09205 -0.05719 -1.22091 D37 0.86681 0.00004 -0.14033 0.08592 -0.05446 0.81234 D38 -1.18594 -0.00036 -0.13626 0.06207 -0.07427 -1.26021 D39 0.99310 0.00081 -0.13322 0.06089 -0.07232 0.92078 D40 3.02363 0.00055 -0.12431 0.05476 -0.06960 2.95403 D41 0.81939 -0.00182 -0.15560 0.06668 -0.08888 0.73051 D42 2.99843 -0.00066 -0.15256 0.06549 -0.08693 2.91150 D43 -1.25422 -0.00092 -0.14365 0.05936 -0.08421 -1.33843 D44 0.01371 -0.00020 -0.00484 -0.00588 -0.01077 0.00294 D45 -3.13062 -0.00015 -0.00433 -0.00073 -0.00508 -3.13570 D46 -3.13212 -0.00036 -0.01479 0.00252 -0.01220 3.13887 D47 0.00673 -0.00031 -0.01428 0.00767 -0.00650 0.00023 D48 3.13195 0.00014 0.00717 -0.00476 0.00239 3.13434 D49 -0.04617 0.00025 0.01065 0.00023 0.01080 -0.03537 D50 -0.00459 0.00036 0.01894 -0.01475 0.00426 -0.00034 D51 3.10048 0.00047 0.02242 -0.00977 0.01267 3.11315 D52 3.13217 0.00018 0.00431 0.00833 0.01267 -3.13835 D53 -0.00653 0.00014 0.00348 0.00585 0.00930 0.00278 D54 -0.00635 0.00012 0.00373 0.00254 0.00631 -0.00004 D55 3.13814 0.00009 0.00290 0.00006 0.00294 3.14109 D56 -3.11395 0.00022 -0.00096 0.02752 0.02649 -3.08746 D57 0.04750 0.00048 0.02662 -0.01743 0.00903 0.05653 D58 0.99612 0.00052 -0.00252 0.04206 0.03972 1.03584 D59 -2.12561 0.00078 0.02506 -0.00289 0.02225 -2.10336 D60 -1.03065 -0.00046 -0.01239 0.03716 0.02480 -1.00585 D61 2.13081 -0.00020 0.01519 -0.00778 0.00733 2.13814 D62 3.12017 0.00096 -0.00102 -0.04384 -0.04486 3.07532 D63 -1.13537 0.00074 -0.00853 -0.03969 -0.04819 -1.18356 D64 -0.96889 -0.00162 -0.02048 -0.04618 -0.06671 -1.03560 D65 1.05875 -0.00184 -0.02798 -0.04203 -0.07005 0.98870 D66 1.06857 0.00017 -0.01028 -0.04106 -0.05133 1.01725 D67 3.09622 -0.00005 -0.01778 -0.03691 -0.05466 3.04156 D68 -3.12151 0.00018 0.01415 -0.02073 -0.00644 -3.12794 D69 0.00085 -0.00008 -0.01254 0.02323 0.01054 0.01139 Item Value Threshold Converged? Maximum Force 0.040551 0.002500 NO RMS Force 0.005520 0.001667 NO Maximum Displacement 0.231405 0.010000 NO RMS Displacement 0.058286 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410206 0.000000 3 C 1.388038 2.436531 0.000000 4 C 2.438597 1.389036 2.846171 0.000000 5 C 4.592928 4.584475 3.645864 3.625710 0.000000 6 C 4.691467 5.400007 3.323214 5.048242 2.571941 7 C 2.410933 2.803145 1.406791 2.472814 2.252714 8 C 2.766058 2.383570 2.433669 1.398480 2.252772 9 C 3.820834 4.216760 2.625081 3.650098 1.370693 10 C 5.314080 6.072040 4.001436 5.783086 3.418733 11 C 6.271564 7.228159 4.951501 7.113048 4.841641 12 N 6.268788 6.780073 5.035722 6.232261 3.378267 13 N 4.125096 3.719993 3.575193 2.525304 1.382354 14 O 7.044128 7.991394 5.817391 7.912401 5.774066 15 O 6.629078 7.676359 5.291477 7.632089 5.367964 16 H 1.087465 2.160704 2.145818 3.412622 5.626877 17 H 2.162909 1.087314 3.412243 2.143213 5.613449 18 H 2.152524 3.422215 1.087953 3.934040 4.210827 19 H 3.429484 2.162303 3.934123 1.087954 4.168470 20 H 5.673979 5.635601 4.692347 4.599241 1.081903 21 H 5.629589 6.248349 4.284075 5.761581 2.780201 22 H 4.446882 5.370462 3.074802 5.268973 3.398231 23 H 4.695827 5.477531 3.503122 5.323333 3.630786 24 H 6.818871 7.350719 5.646804 6.864150 4.264762 25 H 7.001090 7.514204 5.712956 6.905537 3.705684 26 H 4.877374 4.230308 4.496425 2.886735 2.130721 27 H 7.713942 8.744165 6.486278 8.735613 6.601341 6 7 8 9 10 6 C 0.000000 7 C 2.630787 0.000000 8 C 3.769009 1.423705 0.000000 9 C 1.501114 1.443924 2.309861 0.000000 10 C 1.536404 3.477136 4.570318 2.532819 0.000000 11 C 2.530427 4.721312 5.951584 3.861640 1.528591 12 N 2.466272 4.205316 4.956860 3.068696 1.473632 13 N 3.714916 2.254149 1.380621 2.257400 4.514932 14 O 3.719907 5.654371 6.815926 4.887460 2.376546 15 O 2.847889 5.168909 6.475530 4.318456 2.454826 16 H 5.426656 3.398538 3.853331 4.747605 5.960813 17 H 6.479687 3.890275 3.374160 5.302305 7.117751 18 H 3.146534 2.171585 3.428639 2.965246 3.707210 19 H 5.940619 3.460945 2.172956 4.479614 6.663249 20 H 2.982163 3.316333 3.270658 2.219167 3.689642 21 H 1.097798 3.463481 4.419359 2.148896 2.147678 22 H 1.095163 2.818920 4.138322 2.148559 2.152077 23 H 2.158409 3.190230 4.271493 2.674898 1.098107 24 H 3.354321 4.939360 5.671493 3.952014 2.053615 25 H 2.719956 4.821642 5.564356 3.517303 2.047138 26 H 4.636088 3.230946 2.130654 3.224036 5.382160 27 H 4.382191 6.423230 7.647680 5.663401 3.200002 11 12 13 14 15 11 C 0.000000 12 N 2.491563 0.000000 13 N 5.980532 4.526623 0.000000 14 O 1.343572 2.885787 6.848491 0.000000 15 O 1.215176 3.472035 6.542880 2.238017 0.000000 16 H 6.733446 7.034865 5.211488 7.440328 7.016656 17 H 8.245547 7.821496 4.644302 8.963099 8.689995 18 H 4.353193 4.963908 4.425714 5.221344 4.564150 19 H 8.053283 6.949112 2.865960 8.825929 8.608133 20 H 5.037863 3.271937 2.145826 5.925902 5.557380 21 H 2.850409 2.632357 4.083253 4.074864 2.937205 22 H 2.618887 3.391803 4.368810 3.889282 2.569461 23 H 2.135820 2.074198 4.457186 2.607928 3.135535 24 H 2.695052 1.018410 5.301131 2.578834 3.811316 25 H 2.665901 1.020682 4.985622 3.154915 3.401555 26 H 6.868049 5.201366 1.008763 7.690747 7.456420 27 H 1.854187 3.757139 7.710363 0.974033 2.242676 16 17 18 19 20 16 H 0.000000 17 H 2.475521 0.000000 18 H 2.475325 4.307217 0.000000 19 H 4.314363 2.484878 5.021981 0.000000 20 H 6.703319 6.644786 5.173454 5.011064 0.000000 21 H 6.392830 7.331669 4.133005 6.569288 2.825212 22 H 5.019682 6.411260 2.609244 6.248467 3.933381 23 H 5.283830 6.470125 3.240966 6.226605 4.115767 24 H 7.520028 8.351745 5.523706 7.565512 4.163180 25 H 7.781079 8.578577 5.598546 7.598302 3.354923 26 H 5.960382 5.016818 5.396894 2.841780 2.518486 27 H 8.027638 9.704827 5.779472 9.679598 6.734163 21 22 23 24 25 21 H 0.000000 22 H 1.746528 0.000000 23 H 3.046874 2.584722 0.000000 24 H 3.592233 4.171304 2.345537 0.000000 25 H 2.460198 3.622051 2.924220 1.631964 0.000000 26 H 4.891060 5.338083 5.340819 5.933240 5.606168 27 H 4.637331 4.386230 3.490318 3.466934 3.862247 26 27 26 H 0.000000 27 H 8.571852 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777700 -2.100933 -0.110490 2 6 0 3.871270 -1.266054 -0.419942 3 6 0 1.541522 -1.567286 0.226754 4 6 0 3.749273 0.117414 -0.396392 5 6 0 0.752219 1.986784 0.421470 6 6 0 -1.123010 0.296471 0.912634 7 6 0 1.381732 -0.169927 0.257055 8 6 0 2.501871 0.650817 -0.056958 9 6 0 0.276364 0.708705 0.558854 10 6 0 -2.033181 0.146866 -0.316082 11 6 0 -3.313250 -0.613330 0.030495 12 7 0 -2.313452 1.470306 -0.900500 13 7 0 2.084250 1.962183 0.052699 14 8 0 -4.081514 -0.805188 -1.054930 15 8 0 -3.642757 -1.012795 1.129816 16 1 0 2.909553 -3.180061 -0.136540 17 1 0 4.827661 -1.712775 -0.680727 18 1 0 0.707602 -2.223565 0.466586 19 1 0 4.594158 0.760650 -0.633162 20 1 0 0.232909 2.927420 0.548099 21 1 0 -1.581919 1.029002 1.589362 22 1 0 -1.120756 -0.650744 1.462325 23 1 0 -1.500996 -0.429245 -1.084661 24 1 0 -2.864487 1.359625 -1.749776 25 1 0 -2.891958 2.004014 -0.250671 26 1 0 2.659155 2.775000 -0.109829 27 1 0 -4.867389 -1.280037 -0.729876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2479140 0.3204079 0.2783357 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 941.0568160720 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.353733145 A.U. after 13 cycles Convg = 0.4668D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013341960 RMS 0.001287237 Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.51D-01 RLast= 3.56D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00246 0.00710 0.01070 0.01379 0.01665 Eigenvalues --- 0.01939 0.01949 0.01953 0.01974 0.01978 Eigenvalues --- 0.01981 0.02024 0.02084 0.02165 0.02176 Eigenvalues --- 0.02279 0.02324 0.02457 0.03997 0.04164 Eigenvalues --- 0.04452 0.04473 0.05288 0.05509 0.06684 Eigenvalues --- 0.09550 0.12944 0.15688 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16009 Eigenvalues --- 0.16770 0.17568 0.19246 0.22000 0.22088 Eigenvalues --- 0.22529 0.22885 0.23824 0.24511 0.24838 Eigenvalues --- 0.25007 0.26507 0.27343 0.34180 0.34403 Eigenvalues --- 0.34421 0.34632 0.35095 0.36308 0.38491 Eigenvalues --- 0.40462 0.42484 0.43264 0.43730 0.43981 Eigenvalues --- 0.44001 0.44031 0.44031 0.44038 0.44062 Eigenvalues --- 0.44099 0.44445 0.45120 0.46310 0.52488 Eigenvalues --- 0.53654 0.55298 0.67312 0.84087 0.99163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.70028 0.71259 -0.33599 -0.07688 Cosine: 0.806 > 0.710 Length: 0.816 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.03289198 RMS(Int)= 0.00047312 Iteration 2 RMS(Cart)= 0.00072369 RMS(Int)= 0.00005620 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005620 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66490 -0.00006 0.00029 -0.00041 -0.00011 2.66479 R2 2.62301 0.00102 -0.00105 0.00238 0.00134 2.62435 R3 2.05501 -0.00050 0.00284 -0.00275 0.00009 2.05510 R4 2.62490 0.00104 -0.00161 0.00313 0.00151 2.62641 R5 2.05473 -0.00043 0.00276 -0.00254 0.00023 2.05495 R6 2.65845 -0.00027 0.00026 -0.00085 -0.00059 2.65786 R7 2.05593 -0.00032 0.00264 -0.00221 0.00043 2.05636 R8 2.64274 0.00017 0.00000 0.00003 0.00003 2.64277 R9 2.05593 -0.00048 0.00295 -0.00281 0.00013 2.05607 R10 2.59023 0.00062 0.00075 -0.00045 0.00028 2.59052 R11 2.61227 0.00013 0.00124 -0.00033 0.00090 2.61317 R12 2.04450 -0.00065 0.00280 -0.00307 -0.00027 2.04423 R13 2.83669 0.00004 0.00239 -0.00218 0.00021 2.83690 R14 2.90338 0.00289 0.00064 0.00632 0.00696 2.91034 R15 2.07454 0.00024 -0.00021 0.00081 0.00060 2.07514 R16 2.06956 -0.00015 0.00023 -0.00052 -0.00030 2.06926 R17 2.69041 -0.00031 0.00102 -0.00136 -0.00031 2.69010 R18 2.72862 -0.00015 0.00153 -0.00086 0.00066 2.72928 R19 2.60900 -0.00073 0.00111 -0.00139 -0.00026 2.60874 R20 2.88862 0.00112 -0.00178 0.00575 0.00397 2.89259 R21 2.78476 -0.00073 0.00383 -0.00595 -0.00212 2.78264 R22 2.07512 -0.00048 0.00104 -0.00212 -0.00109 2.07404 R23 2.53898 0.01334 -0.00029 0.01325 0.01296 2.55195 R24 2.29635 -0.00254 0.00489 -0.00792 -0.00303 2.29332 R25 1.92452 0.00029 -0.00034 0.00077 0.00043 1.92495 R26 1.92881 0.00005 -0.00011 0.00017 0.00006 1.92887 R27 1.90629 -0.00100 0.00248 -0.00336 -0.00088 1.90541 R28 1.84066 0.00247 0.00303 0.00089 0.00393 1.84458 A1 2.11336 -0.00009 0.00051 -0.00059 -0.00008 2.11328 A2 2.08083 0.00009 0.00011 -0.00004 0.00007 2.08090 A3 2.08900 0.00000 -0.00062 0.00063 0.00001 2.08901 A4 2.11510 -0.00028 0.00044 -0.00102 -0.00059 2.11452 A5 2.08460 0.00010 0.00021 -0.00017 0.00005 2.08464 A6 2.08348 0.00017 -0.00065 0.00119 0.00054 2.08402 A7 2.08091 0.00007 -0.00045 0.00078 0.00034 2.08125 A8 2.09935 -0.00002 0.00003 -0.00007 -0.00004 2.09931 A9 2.10292 -0.00004 0.00042 -0.00072 -0.00030 2.10262 A10 2.05143 0.00007 -0.00044 0.00058 0.00012 2.05156 A11 2.11410 0.00001 -0.00013 0.00029 0.00018 2.11428 A12 2.11765 -0.00008 0.00056 -0.00088 -0.00030 2.11735 A13 1.92268 -0.00013 0.00019 -0.00008 0.00007 1.92276 A14 2.25533 0.00034 -0.00269 0.00497 0.00232 2.25766 A15 2.10507 -0.00020 0.00256 -0.00498 -0.00239 2.10269 A16 1.97198 0.00125 0.00438 -0.00041 0.00404 1.97602 A17 1.93022 -0.00003 0.00489 -0.00239 0.00258 1.93279 A18 1.93253 -0.00116 -0.00534 -0.00211 -0.00744 1.92509 A19 1.88633 -0.00029 0.00181 -0.00010 0.00170 1.88803 A20 1.89485 0.00007 -0.00529 0.00547 0.00013 1.89498 A21 1.84272 0.00010 -0.00074 -0.00030 -0.00123 1.84149 A22 2.06974 0.00017 -0.00034 0.00023 -0.00011 2.06963 A23 2.34044 -0.00035 -0.00086 0.00070 -0.00016 2.34028 A24 1.87298 0.00018 0.00120 -0.00091 0.00027 1.87325 A25 2.13582 0.00007 0.00032 0.00002 0.00032 2.13614 A26 2.28019 -0.00026 0.00092 -0.00147 -0.00054 2.27965 A27 1.86717 0.00020 -0.00124 0.00144 0.00022 1.86740 A28 2.21845 0.00065 -0.00044 0.00229 0.00188 2.22033 A29 1.85529 -0.00031 -0.00077 0.00041 -0.00041 1.85488 A30 2.20906 -0.00034 0.00118 -0.00272 -0.00151 2.20755 A31 1.94249 -0.00017 -0.00345 0.00256 -0.00090 1.94159 A32 1.92025 0.00118 0.00595 0.00050 0.00648 1.92673 A33 1.90046 0.00014 -0.00131 0.00494 0.00355 1.90402 A34 1.95765 -0.00072 -0.00110 -0.00109 -0.00217 1.95549 A35 1.87929 -0.00054 -0.00011 -0.00976 -0.00994 1.86935 A36 1.86061 0.00010 0.00010 0.00284 0.00285 1.86346 A37 1.94624 0.00002 -0.00080 -0.00057 -0.00160 1.94465 A38 2.20890 -0.00033 -0.00427 0.00521 0.00071 2.20960 A39 2.12804 0.00030 0.00496 -0.00469 0.00004 2.12808 A40 1.91349 0.00019 -0.00144 0.00307 0.00163 1.91512 A41 1.90171 0.00065 -0.00030 0.00394 0.00364 1.90535 A42 1.85572 -0.00025 -0.00077 0.00076 -0.00002 1.85570 A43 1.90664 0.00006 0.00072 -0.00086 -0.00016 1.90649 A44 2.18683 -0.00009 -0.00009 -0.00011 -0.00020 2.18663 A45 2.18971 0.00003 -0.00063 0.00098 0.00036 2.19007 A46 1.83523 0.00388 0.00368 0.00969 0.01337 1.84860 D1 0.00128 0.00002 0.00048 0.00017 0.00066 0.00195 D2 -3.14143 -0.00000 0.00071 -0.00098 -0.00026 3.14149 D3 -3.13906 0.00003 0.00152 -0.00093 0.00060 -3.13846 D4 0.00141 0.00000 0.00175 -0.00208 -0.00033 0.00108 D5 0.00157 -0.00002 0.00095 -0.00161 -0.00065 0.00092 D6 -3.13781 0.00001 0.00047 0.00009 0.00056 -3.13725 D7 -3.14128 -0.00002 -0.00009 -0.00051 -0.00059 3.14132 D8 0.00253 0.00001 -0.00057 0.00119 0.00063 0.00316 D9 -0.00195 -0.00003 -0.00099 0.00014 -0.00084 -0.00279 D10 3.13921 -0.00001 0.00151 -0.00211 -0.00059 3.13863 D11 3.14077 -0.00000 -0.00122 0.00130 0.00009 3.14085 D12 -0.00126 0.00002 0.00129 -0.00095 0.00034 -0.00092 D13 -0.00357 0.00001 -0.00182 0.00266 0.00084 -0.00273 D14 -3.13764 0.00007 0.00258 -0.00061 0.00197 -3.13566 D15 3.13581 -0.00002 -0.00134 0.00096 -0.00038 3.13543 D16 0.00174 0.00003 0.00306 -0.00231 0.00076 0.00249 D17 -0.00017 0.00003 0.00006 0.00101 0.00106 0.00089 D18 3.13770 0.00001 0.00197 -0.00172 0.00026 3.13796 D19 -3.14133 0.00001 -0.00245 0.00326 0.00081 -3.14052 D20 -0.00346 -0.00001 -0.00054 0.00053 0.00001 -0.00345 D21 -3.11297 -0.00012 -0.00530 0.00211 -0.00322 -3.11618 D22 0.00032 -0.00017 -0.00646 0.00167 -0.00479 -0.00448 D23 0.01361 -0.00007 0.00173 -0.00437 -0.00250 0.01111 D24 3.12690 -0.00012 0.00057 -0.00481 -0.00407 3.12282 D25 -0.00018 0.00015 0.00442 -0.00030 0.00413 0.00395 D26 -3.14131 0.00008 0.00373 -0.00169 0.00203 -3.13928 D27 -3.12826 0.00010 -0.00217 0.00543 0.00344 -3.12482 D28 0.01380 0.00003 -0.00286 0.00405 0.00134 0.01514 D29 1.54450 -0.00007 0.01500 -0.02516 -0.01016 1.53434 D30 -1.56326 -0.00001 0.01641 -0.02471 -0.00831 -1.57157 D31 -0.57255 -0.00055 0.00590 -0.02301 -0.01708 -0.58963 D32 2.60288 -0.00050 0.00732 -0.02256 -0.01524 2.58764 D33 -2.60892 0.00005 0.00730 -0.01990 -0.01261 -2.62153 D34 0.56650 0.00011 0.00871 -0.01945 -0.01076 0.55574 D35 2.88128 -0.00071 -0.04121 -0.01128 -0.05247 2.82881 D36 -1.22091 -0.00090 -0.04068 -0.01049 -0.05117 -1.27208 D37 0.81234 -0.00003 -0.03804 -0.00392 -0.04194 0.77041 D38 -1.26021 -0.00013 -0.03056 -0.01466 -0.04527 -1.30549 D39 0.92078 -0.00032 -0.03002 -0.01386 -0.04397 0.87681 D40 2.95403 0.00055 -0.02738 -0.00730 -0.03474 2.91929 D41 0.73051 -0.00012 -0.03355 -0.01228 -0.04577 0.68473 D42 2.91150 -0.00031 -0.03302 -0.01149 -0.04447 2.86703 D43 -1.33843 0.00055 -0.03037 -0.00492 -0.03524 -1.37367 D44 0.00294 -0.00002 0.00136 -0.00242 -0.00107 0.00187 D45 -3.13570 -0.00000 -0.00015 -0.00025 -0.00043 -3.13614 D46 3.13887 -0.00006 -0.00205 0.00004 -0.00193 3.13694 D47 0.00023 -0.00004 -0.00356 0.00221 -0.00129 -0.00106 D48 3.13434 0.00009 0.00205 0.00063 0.00266 3.13700 D49 -0.03537 0.00005 0.00087 0.00030 0.00117 -0.03419 D50 -0.00034 0.00013 0.00603 -0.00238 0.00371 0.00337 D51 3.11315 0.00010 0.00485 -0.00271 0.00222 3.11537 D52 -3.13835 -0.00005 -0.00213 0.00119 -0.00092 -3.13926 D53 0.00278 0.00003 -0.00144 0.00258 0.00119 0.00397 D54 -0.00004 -0.00006 -0.00045 -0.00122 -0.00162 -0.00166 D55 3.14109 0.00001 0.00024 0.00016 0.00048 3.14156 D56 -3.08746 -0.00021 -0.00834 -0.00689 -0.01531 -3.10277 D57 0.05653 0.00105 0.00754 0.01873 0.02626 0.08279 D58 1.03584 -0.00109 -0.01287 -0.00866 -0.02152 1.01432 D59 -2.10336 0.00016 0.00300 0.01696 0.02005 -2.08331 D60 -1.00585 -0.00047 -0.01218 -0.00546 -0.01768 -1.02352 D61 2.13814 0.00078 0.00370 0.02015 0.02389 2.16203 D62 3.07532 0.00006 0.01298 -0.02309 -0.01011 3.06520 D63 -1.18356 0.00024 0.01109 -0.01824 -0.00715 -1.19072 D64 -1.03560 0.00019 0.01215 -0.02017 -0.00801 -1.04362 D65 0.98870 0.00037 0.01026 -0.01533 -0.00506 0.98365 D66 1.01725 -0.00079 0.01137 -0.03085 -0.01948 0.99777 D67 3.04156 -0.00061 0.00948 -0.02600 -0.01652 3.02503 D68 -3.12794 0.00058 0.00739 0.01232 0.01956 -3.10838 D69 0.01139 -0.00060 -0.00799 -0.01191 -0.01976 -0.00837 Item Value Threshold Converged? Maximum Force 0.013342 0.002500 NO RMS Force 0.001287 0.001667 YES Maximum Displacement 0.149945 0.010000 NO RMS Displacement 0.032810 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410145 0.000000 3 C 1.388746 2.437038 0.000000 4 C 2.438835 1.389834 2.846097 0.000000 5 C 4.593539 4.585471 3.645612 3.625813 0.000000 6 C 4.690684 5.399966 3.321514 5.048102 2.573369 7 C 2.411515 2.803986 1.406481 2.472896 2.252766 8 C 2.766273 2.384354 2.433176 1.398494 2.252925 9 C 3.821725 4.218012 2.625031 3.650581 1.370842 10 C 5.326216 6.084678 4.011753 5.794331 3.422154 11 C 6.232521 7.197739 4.914505 7.094233 4.853429 12 N 6.330177 6.851189 5.087588 6.305510 3.425560 13 N 4.125277 3.720518 3.574755 2.524879 1.382830 14 O 7.031697 7.983755 5.806399 7.911080 5.786610 15 O 6.568212 7.627378 5.235475 7.600273 5.382521 16 H 1.087513 2.160730 2.146502 3.413116 5.627421 17 H 2.162982 1.087434 3.412951 2.144359 5.614618 18 H 2.153324 3.422866 1.088180 3.934192 4.210452 19 H 3.429898 2.163190 3.934120 1.088024 4.168178 20 H 5.674518 5.635842 4.692554 4.598111 1.081762 21 H 5.625264 6.246491 4.278907 5.761697 2.788720 22 H 4.432921 5.357679 3.060360 5.257632 3.396715 23 H 4.721928 5.492990 3.529527 5.326313 3.608252 24 H 6.875680 7.416023 5.693465 6.929729 4.299773 25 H 7.056886 7.587958 5.758614 6.990814 3.788105 26 H 4.877203 4.230586 4.495621 2.886150 2.130656 27 H 7.692317 8.729233 6.469608 8.731591 6.624145 6 7 8 9 10 6 C 0.000000 7 C 2.630199 0.000000 8 C 3.769028 1.423539 0.000000 9 C 1.501223 1.444273 2.310237 0.000000 10 C 1.540088 3.486838 4.579977 2.539380 0.000000 11 C 2.534425 4.702141 5.939868 3.860309 1.530691 12 N 2.473998 4.261967 5.024521 3.111878 1.472511 13 N 3.716160 2.254090 1.380485 2.257969 4.522412 14 O 3.730097 5.652975 6.818133 4.894894 2.382541 15 O 2.851565 5.138885 6.454991 4.314160 2.455792 16 H 5.425377 3.399014 3.853603 4.748321 5.972711 17 H 6.479710 3.891236 3.375161 5.303685 7.130956 18 H 3.143880 2.171310 3.428286 2.964850 3.716009 19 H 5.940532 3.460901 2.172846 4.479838 6.674157 20 H 2.986449 3.316640 3.269904 2.220383 3.690594 21 H 1.098116 3.462330 4.420870 2.151081 2.152399 22 H 1.095006 2.807812 4.128677 2.143200 2.155287 23 H 2.163838 3.198655 4.268530 2.670198 1.097532 24 H 3.361582 4.987230 5.729444 3.985188 2.053914 25 H 2.734334 4.883672 5.647388 3.575728 2.048696 26 H 4.637069 3.230482 2.130323 3.224072 5.388585 27 H 4.402478 6.422239 7.650990 5.677726 3.213301 11 12 13 14 15 11 C 0.000000 12 N 2.490584 0.000000 13 N 5.984725 4.590418 0.000000 14 O 1.350432 2.875571 6.858728 0.000000 15 O 1.213571 3.463343 6.544985 2.242753 0.000000 16 H 6.686396 7.092377 5.211703 7.422770 6.943412 17 H 8.212705 7.895285 4.645020 8.954006 8.636656 18 H 4.306460 5.001797 4.425381 5.205214 4.494033 19 H 8.038817 7.025285 2.865079 8.826932 8.582087 20 H 5.064920 3.304271 2.144704 5.945452 5.594146 21 H 2.878136 2.625084 4.089248 4.098089 2.971149 22 H 2.605676 3.392628 4.363591 3.892304 2.550470 23 H 2.129760 2.074940 4.440396 2.610623 3.135321 24 H 2.698047 1.018637 5.353623 2.568802 3.807307 25 H 2.664824 1.020714 5.079067 3.136525 3.388787 26 H 6.876321 5.265477 1.008297 7.702828 7.464318 27 H 1.870687 3.748791 7.726937 0.976111 2.261825 16 17 18 19 20 16 H 0.000000 17 H 2.475649 0.000000 18 H 2.476145 4.308070 0.000000 19 H 4.315162 2.486448 5.022205 0.000000 20 H 6.703945 6.645036 5.174032 5.008998 0.000000 21 H 6.386772 7.329570 4.125132 6.570338 2.841037 22 H 5.005134 6.398223 2.593929 6.237756 3.938192 23 H 5.316793 6.487006 3.278994 6.224318 4.084678 24 H 7.574644 8.420643 5.558897 7.634214 4.184819 25 H 7.827697 8.654559 5.622761 7.691967 3.439943 26 H 5.960293 5.017394 5.396173 2.840766 2.516302 27 H 7.997009 9.686345 5.755820 9.678731 6.768846 21 22 23 24 25 21 H 0.000000 22 H 1.745841 0.000000 23 H 3.049593 2.604676 0.000000 24 H 3.591449 4.173453 2.341107 0.000000 25 H 2.464873 3.617496 2.925588 1.632162 0.000000 26 H 4.897850 5.333198 5.318936 5.986903 5.706527 27 H 4.675602 4.397763 3.499856 3.456451 3.843779 26 27 26 H 0.000000 27 H 8.591329 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766973 -2.104997 -0.110762 2 6 0 3.865723 -1.277728 -0.422021 3 6 0 1.533514 -1.562472 0.225187 4 6 0 3.751717 0.107259 -0.400787 5 6 0 0.765284 1.996438 0.410840 6 6 0 -1.117981 0.316115 0.912891 7 6 0 1.382337 -0.164416 0.253006 8 6 0 2.507304 0.648647 -0.062970 9 6 0 0.282427 0.721567 0.554932 10 6 0 -2.041511 0.176820 -0.311675 11 6 0 -3.289928 -0.642217 0.025445 12 7 0 -2.380581 1.503885 -0.852246 13 7 0 2.098088 1.962755 0.043800 14 8 0 -4.078751 -0.807553 -1.058108 15 8 0 -3.601751 -1.069673 1.117600 16 1 0 2.892016 -3.185042 -0.134270 17 1 0 4.819536 -1.731027 -0.681395 18 1 0 0.695428 -2.213060 0.467019 19 1 0 4.600358 0.745367 -0.638321 20 1 0 0.253154 2.941633 0.531419 21 1 0 -1.569289 1.042855 1.601389 22 1 0 -1.111231 -0.635427 1.454705 23 1 0 -1.507008 -0.361141 -1.105073 24 1 0 -2.931025 1.398304 -1.702826 25 1 0 -2.975736 1.995673 -0.184568 26 1 0 2.677465 2.771373 -0.120888 27 1 0 -4.857348 -1.308285 -0.748518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373571 0.3210627 0.2777516 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 940.2226687135 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.354041092 A.U. after 12 cycles Convg = 0.6871D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007782233 RMS 0.000700426 Step number 5 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.52D-01 RLast= 1.54D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00259 0.00699 0.01017 0.01372 0.01664 Eigenvalues --- 0.01939 0.01949 0.01954 0.01974 0.01979 Eigenvalues --- 0.01982 0.02083 0.02152 0.02176 0.02276 Eigenvalues --- 0.02314 0.02457 0.02925 0.03997 0.04235 Eigenvalues --- 0.04410 0.04486 0.05428 0.05661 0.06832 Eigenvalues --- 0.09605 0.12940 0.15711 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.16761 0.17616 0.19296 0.21999 0.22149 Eigenvalues --- 0.22531 0.22882 0.23176 0.24529 0.24821 Eigenvalues --- 0.25026 0.26429 0.27805 0.33309 0.34336 Eigenvalues --- 0.34420 0.34487 0.35053 0.36479 0.38428 Eigenvalues --- 0.40463 0.42605 0.43254 0.43737 0.43981 Eigenvalues --- 0.44002 0.44031 0.44038 0.44062 0.44066 Eigenvalues --- 0.44107 0.44446 0.45480 0.46410 0.51845 Eigenvalues --- 0.53677 0.55263 0.59511 0.80070 0.99165 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.24455 -0.13810 -0.29338 0.21020 -0.02327 Cosine: 0.947 > 0.670 Length: 0.981 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02238923 RMS(Int)= 0.00018671 Iteration 2 RMS(Cart)= 0.00033327 RMS(Int)= 0.00002565 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66479 -0.00007 -0.00003 -0.00023 -0.00026 2.66453 R2 2.62435 0.00044 -0.00003 0.00114 0.00110 2.62545 R3 2.05510 -0.00055 0.00195 -0.00217 -0.00022 2.05488 R4 2.62641 0.00041 0.00001 0.00107 0.00109 2.62749 R5 2.05495 -0.00053 0.00202 -0.00215 -0.00013 2.05483 R6 2.65786 -0.00017 -0.00019 -0.00060 -0.00079 2.65708 R7 2.05636 -0.00048 0.00209 -0.00200 0.00009 2.05645 R8 2.64277 0.00005 -0.00016 0.00005 -0.00011 2.64266 R9 2.05607 -0.00053 0.00201 -0.00216 -0.00015 2.05592 R10 2.59052 0.00053 -0.00053 0.00143 0.00090 2.59141 R11 2.61317 -0.00008 0.00154 -0.00061 0.00093 2.61410 R12 2.04423 -0.00052 0.00174 -0.00215 -0.00041 2.04383 R13 2.83690 -0.00018 0.00024 -0.00007 0.00018 2.83708 R14 2.91034 0.00038 0.00104 0.00255 0.00359 2.91394 R15 2.07514 -0.00008 0.00036 -0.00041 -0.00005 2.07509 R16 2.06926 -0.00008 -0.00007 -0.00026 -0.00033 2.06894 R17 2.69010 -0.00024 0.00061 -0.00105 -0.00044 2.68966 R18 2.72928 -0.00030 0.00179 -0.00131 0.00048 2.72976 R19 2.60874 -0.00059 0.00115 -0.00178 -0.00063 2.60811 R20 2.89259 0.00065 0.00371 0.00109 0.00480 2.89739 R21 2.78264 -0.00115 -0.00124 -0.00322 -0.00446 2.77819 R22 2.07404 -0.00009 -0.00034 -0.00021 -0.00055 2.07348 R23 2.55195 0.00778 0.00822 0.00828 0.01650 2.56845 R24 2.29332 -0.00111 -0.00098 -0.00196 -0.00294 2.29038 R25 1.92495 -0.00008 0.00010 -0.00032 -0.00023 1.92472 R26 1.92887 -0.00013 0.00000 -0.00037 -0.00037 1.92850 R27 1.90541 -0.00059 0.00091 -0.00177 -0.00086 1.90455 R28 1.84458 -0.00003 0.00453 -0.00170 0.00283 1.84741 A1 2.11328 -0.00004 0.00015 -0.00011 0.00004 2.11332 A2 2.08090 0.00009 -0.00016 0.00055 0.00039 2.08129 A3 2.08901 -0.00005 0.00001 -0.00044 -0.00043 2.08858 A4 2.11452 -0.00009 -0.00007 -0.00026 -0.00032 2.11419 A5 2.08464 0.00006 -0.00005 0.00027 0.00022 2.08486 A6 2.08402 0.00002 0.00012 -0.00001 0.00011 2.08413 A7 2.08125 -0.00007 0.00021 -0.00035 -0.00014 2.08111 A8 2.09931 0.00001 0.00000 -0.00003 -0.00003 2.09929 A9 2.10262 0.00006 -0.00021 0.00038 0.00016 2.10279 A10 2.05156 0.00003 -0.00019 0.00011 -0.00007 2.05148 A11 2.11428 -0.00000 0.00014 0.00002 0.00015 2.11443 A12 2.11735 -0.00002 0.00005 -0.00012 -0.00008 2.11727 A13 1.92276 -0.00020 -0.00010 -0.00028 -0.00037 1.92238 A14 2.25766 0.00006 0.00163 -0.00013 0.00148 2.25914 A15 2.10269 0.00015 -0.00155 0.00044 -0.00112 2.10157 A16 1.97602 0.00000 -0.00048 0.00251 0.00201 1.97803 A17 1.93279 0.00002 -0.00105 0.00251 0.00144 1.93423 A18 1.92509 -0.00014 0.00011 -0.00414 -0.00403 1.92106 A19 1.88803 -0.00011 -0.00052 -0.00030 -0.00082 1.88721 A20 1.89498 0.00016 0.00185 -0.00105 0.00082 1.89580 A21 1.84149 0.00006 0.00015 0.00033 0.00052 1.84201 A22 2.06963 0.00021 -0.00053 0.00086 0.00033 2.06996 A23 2.34028 -0.00026 0.00059 -0.00125 -0.00067 2.33961 A24 1.87325 0.00005 -0.00006 0.00038 0.00033 1.87358 A25 2.13614 -0.00005 0.00041 -0.00025 0.00016 2.13630 A26 2.27965 -0.00012 -0.00013 -0.00023 -0.00037 2.27928 A27 1.86740 0.00017 -0.00028 0.00049 0.00021 1.86761 A28 2.22033 0.00022 0.00045 0.00124 0.00168 2.22201 A29 1.85488 -0.00012 0.00026 -0.00065 -0.00037 1.85451 A30 2.20755 -0.00010 -0.00072 -0.00064 -0.00136 2.20619 A31 1.94159 0.00010 0.00056 -0.00227 -0.00170 1.93989 A32 1.92673 0.00006 -0.00036 0.00392 0.00354 1.93028 A33 1.90402 -0.00003 0.00133 0.00058 0.00192 1.90594 A34 1.95549 -0.00020 0.00020 -0.00253 -0.00234 1.95315 A35 1.86935 0.00001 -0.00206 -0.00116 -0.00319 1.86615 A36 1.86346 0.00005 0.00028 0.00153 0.00181 1.86526 A37 1.94465 -0.00066 -0.00269 -0.00235 -0.00516 1.93949 A38 2.20960 0.00026 0.00035 0.00329 0.00352 2.21312 A39 2.12808 0.00043 0.00218 0.00034 0.00240 2.13048 A40 1.91512 -0.00004 0.00131 -0.00075 0.00054 1.91566 A41 1.90535 0.00024 0.00119 0.00266 0.00384 1.90918 A42 1.85570 0.00001 0.00016 0.00067 0.00081 1.85652 A43 1.90649 0.00010 0.00014 0.00004 0.00018 1.90667 A44 2.18663 -0.00010 -0.00017 -0.00031 -0.00049 2.18614 A45 2.19007 -0.00000 0.00004 0.00028 0.00031 2.19037 A46 1.84860 0.00089 0.00123 0.00555 0.00678 1.85538 D1 0.00195 -0.00000 0.00012 -0.00022 -0.00010 0.00185 D2 3.14149 0.00000 -0.00020 0.00020 -0.00000 3.14149 D3 -3.13846 -0.00000 -0.00033 0.00034 0.00000 -3.13846 D4 0.00108 0.00000 -0.00065 0.00075 0.00010 0.00118 D5 0.00092 0.00000 -0.00077 0.00129 0.00052 0.00144 D6 -3.13725 -0.00001 -0.00025 0.00057 0.00032 -3.13693 D7 3.14132 0.00000 -0.00032 0.00074 0.00042 -3.14145 D8 0.00316 -0.00000 0.00020 0.00001 0.00021 0.00337 D9 -0.00279 -0.00000 0.00029 -0.00125 -0.00096 -0.00375 D10 3.13863 0.00001 -0.00061 0.00136 0.00075 3.13938 D11 3.14085 -0.00001 0.00061 -0.00166 -0.00106 3.13980 D12 -0.00092 0.00001 -0.00030 0.00095 0.00065 -0.00027 D13 -0.00273 0.00001 0.00100 -0.00087 0.00013 -0.00260 D14 -3.13566 0.00000 -0.00063 0.00209 0.00146 -3.13420 D15 3.13543 0.00001 0.00048 -0.00015 0.00033 3.13576 D16 0.00249 0.00001 -0.00115 0.00282 0.00166 0.00416 D17 0.00089 0.00001 -0.00004 0.00168 0.00164 0.00253 D18 3.13796 0.00002 -0.00088 0.00282 0.00193 3.13989 D19 -3.14052 -0.00001 0.00087 -0.00094 -0.00007 -3.14059 D20 -0.00345 -0.00000 0.00003 0.00020 0.00022 -0.00324 D21 -3.11618 0.00003 0.00164 -0.00308 -0.00142 -3.11760 D22 -0.00448 0.00000 0.00156 -0.00488 -0.00331 -0.00779 D23 0.01111 -0.00002 -0.00093 -0.00117 -0.00215 0.00897 D24 3.12282 -0.00004 -0.00101 -0.00296 -0.00404 3.11878 D25 0.00395 -0.00001 -0.00078 0.00262 0.00184 0.00578 D26 -3.13928 -0.00001 -0.00107 0.00222 0.00116 -3.13812 D27 -3.12482 0.00003 0.00162 0.00091 0.00246 -3.12236 D28 0.01514 0.00003 0.00133 0.00051 0.00178 0.01693 D29 1.53434 -0.00028 -0.00811 -0.01708 -0.02520 1.50914 D30 -1.57157 -0.00026 -0.00803 -0.01495 -0.02297 -1.59455 D31 -0.58963 -0.00017 -0.00630 -0.02032 -0.02663 -0.61626 D32 2.58764 -0.00014 -0.00622 -0.01818 -0.02441 2.56324 D33 -2.62153 -0.00017 -0.00597 -0.01972 -0.02569 -2.64723 D34 0.55574 -0.00014 -0.00589 -0.01759 -0.02347 0.53227 D35 2.82881 0.00009 0.00705 -0.02256 -0.01552 2.81329 D36 -1.27208 -0.00005 0.00743 -0.02461 -0.01719 -1.28926 D37 0.77041 0.00003 0.00837 -0.02014 -0.01178 0.75863 D38 -1.30549 0.00005 0.00496 -0.01789 -0.01292 -1.31841 D39 0.87681 -0.00009 0.00534 -0.01994 -0.01459 0.86222 D40 2.91929 -0.00001 0.00628 -0.01547 -0.00918 2.91011 D41 0.68473 0.00014 0.00590 -0.01819 -0.01231 0.67242 D42 2.86703 0.00000 0.00628 -0.02024 -0.01398 2.85305 D43 -1.37367 0.00008 0.00722 -0.01578 -0.00857 -1.38224 D44 0.00187 -0.00001 -0.00062 -0.00064 -0.00125 0.00062 D45 -3.13614 -0.00002 0.00005 -0.00154 -0.00147 -3.13761 D46 3.13694 -0.00001 0.00064 -0.00287 -0.00225 3.13469 D47 -0.00106 -0.00001 0.00131 -0.00377 -0.00248 -0.00354 D48 3.13700 0.00001 -0.00026 0.00257 0.00232 3.13932 D49 -0.03419 -0.00000 -0.00032 0.00083 0.00052 -0.03368 D50 0.00337 0.00001 -0.00174 0.00529 0.00354 0.00692 D51 3.11537 -0.00001 -0.00180 0.00356 0.00174 3.11711 D52 -3.13926 0.00001 0.00040 -0.00016 0.00023 -3.13903 D53 0.00397 0.00001 0.00069 0.00024 0.00091 0.00488 D54 -0.00166 0.00002 -0.00034 0.00084 0.00048 -0.00118 D55 3.14156 0.00001 -0.00005 0.00124 0.00116 -3.14046 D56 -3.10277 0.00045 -0.00062 0.02466 0.02409 -3.07868 D57 0.08279 -0.00030 0.00319 -0.00847 -0.00530 0.07749 D58 1.01432 0.00045 -0.00069 0.02312 0.02246 1.03678 D59 -2.08331 -0.00031 0.00312 -0.01001 -0.00693 -2.09023 D60 -1.02352 0.00049 0.00011 0.02336 0.02349 -1.00003 D61 2.16203 -0.00027 0.00391 -0.00977 -0.00590 2.15614 D62 3.06520 -0.00012 -0.00667 -0.00533 -0.01200 3.05321 D63 -1.19072 0.00000 -0.00509 -0.00343 -0.00851 -1.19923 D64 -1.04362 -0.00008 -0.00607 -0.00720 -0.01327 -1.05689 D65 0.98365 0.00004 -0.00449 -0.00531 -0.00979 0.97386 D66 0.99777 -0.00014 -0.00824 -0.00905 -0.01731 0.98046 D67 3.02503 -0.00002 -0.00666 -0.00716 -0.01382 3.01121 D68 -3.10838 -0.00037 0.00177 -0.01620 -0.01434 -3.12272 D69 -0.00837 0.00034 -0.00166 0.01523 0.01348 0.00510 Item Value Threshold Converged? Maximum Force 0.007782 0.002500 NO RMS Force 0.000700 0.001667 YES Maximum Displacement 0.095206 0.010000 NO RMS Displacement 0.022427 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410007 0.000000 3 C 1.389330 2.437455 0.000000 4 C 2.438991 1.390410 2.846224 0.000000 5 C 4.593909 4.586151 3.645398 3.625974 0.000000 6 C 4.689189 5.399229 3.319258 5.047748 2.574944 7 C 2.411559 2.804178 1.406064 2.472748 2.253031 8 C 2.766266 2.384740 2.432860 1.398434 2.253199 9 C 3.821917 4.218563 2.624506 3.650851 1.371317 10 C 5.348239 6.103470 4.032333 5.807471 3.415686 11 C 6.235842 7.200923 4.917136 7.096712 4.852994 12 N 6.371616 6.893558 5.123266 6.343066 3.431993 13 N 4.124992 3.720523 3.574160 2.524307 1.383324 14 O 7.034521 7.985598 5.809517 7.912079 5.786145 15 O 6.545953 7.609734 5.215160 7.589443 5.389906 16 H 1.087398 2.160752 2.146666 3.413446 5.627487 17 H 2.162938 1.087367 3.413440 2.144885 5.615221 18 H 2.153874 3.423246 1.088228 3.934366 4.210174 19 H 3.430043 2.163733 3.934168 1.087944 4.168079 20 H 5.674691 5.635943 4.692445 4.597425 1.081547 21 H 5.616201 6.240468 4.269195 5.759059 2.798246 22 H 4.416645 5.344184 3.043182 5.247604 3.399448 23 H 4.761853 5.523251 3.568694 5.343733 3.591175 24 H 6.918572 7.457356 5.729748 6.962748 4.295549 25 H 7.092680 7.629088 5.788973 7.032828 3.815703 26 H 4.876656 4.230447 4.494725 2.885449 2.130465 27 H 7.684945 8.722905 6.465270 8.728788 6.632281 6 7 8 9 10 6 C 0.000000 7 C 2.629603 0.000000 8 C 3.768980 1.423307 0.000000 9 C 1.501316 1.444526 2.310538 0.000000 10 C 1.541990 3.500247 4.589072 2.542735 0.000000 11 C 2.536616 4.704430 5.941562 3.861607 1.533231 12 N 2.476702 4.292537 5.055615 3.127735 1.470152 13 N 3.717281 2.253813 1.380151 2.258470 4.522383 14 O 3.737411 5.655474 6.818845 4.897910 2.387509 15 O 2.855649 5.129318 6.448654 4.314597 2.458912 16 H 5.423006 3.398731 3.853492 4.748038 5.996670 17 H 6.478860 3.891363 3.375481 5.304170 7.150598 18 H 3.140822 2.171073 3.428032 2.964120 3.739123 19 H 5.940297 3.460607 2.172679 4.479955 6.684762 20 H 2.990028 3.316922 3.269518 2.221401 3.675812 21 H 1.098090 3.458383 4.420384 2.152173 2.153435 22 H 1.094834 2.797383 4.121188 2.140250 2.157435 23 H 2.166708 3.219180 4.278208 2.671725 1.097240 24 H 3.363603 5.013416 5.753796 3.994468 2.052113 25 H 2.744113 4.916425 5.685869 3.601386 2.049125 26 H 4.637929 3.229809 2.129793 3.224054 5.385430 27 H 4.416797 6.423234 7.651384 5.685490 3.223158 11 12 13 14 15 11 C 0.000000 12 N 2.488806 0.000000 13 N 5.985256 4.609956 0.000000 14 O 1.359164 2.884530 6.858070 0.000000 15 O 1.212016 3.464143 6.547337 2.250667 0.000000 16 H 6.689353 7.134729 5.211280 7.425412 6.915604 17 H 8.215970 7.939788 4.644947 8.955556 8.617102 18 H 4.309172 5.034119 4.424872 5.209607 4.468230 19 H 8.040838 7.061480 2.864307 8.826927 8.573264 20 H 5.064004 3.293096 2.144296 5.944068 5.610274 21 H 2.885596 2.622570 4.095143 4.116867 2.987073 22 H 2.603196 3.392643 4.362171 3.893008 2.545648 23 H 2.129347 2.074038 4.432093 2.599681 3.133532 24 H 2.701359 1.018517 5.362624 2.580726 3.812981 25 H 2.660794 1.020518 5.115165 3.147962 3.390624 26 H 6.875867 5.281657 1.007843 7.700494 7.468393 27 H 1.883920 3.761640 7.731280 0.977607 2.278856 16 17 18 19 20 16 H 0.000000 17 H 2.475999 0.000000 18 H 2.476264 4.308558 0.000000 19 H 4.315632 2.487190 5.022302 0.000000 20 H 6.703894 6.644965 5.174152 5.007775 0.000000 21 H 6.375248 7.323044 4.112512 6.569274 2.859067 22 H 4.986843 6.384247 2.573602 6.229095 3.946972 23 H 5.362446 6.518653 3.326869 6.235948 4.054514 24 H 7.621061 8.465049 5.594839 7.664722 4.161731 25 H 7.861252 8.697246 5.645909 7.735574 3.460147 26 H 5.959691 5.017254 5.395310 2.839960 2.515010 27 H 7.986114 9.678026 5.750792 9.675918 6.780843 21 22 23 24 25 21 H 0.000000 22 H 1.746029 0.000000 23 H 3.050542 2.611651 0.000000 24 H 3.592173 4.174012 2.334578 0.000000 25 H 2.472380 3.620292 2.925643 1.632407 0.000000 26 H 4.905158 5.332633 5.304883 5.991302 5.742644 27 H 4.705558 4.404081 3.491909 3.470945 3.861072 26 27 26 H 0.000000 27 H 8.595173 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772328 -2.103468 -0.111500 2 6 0 3.870274 -1.275438 -0.422948 3 6 0 1.537739 -1.561724 0.223975 4 6 0 3.754456 0.109989 -0.402550 5 6 0 0.764470 1.996183 0.403642 6 6 0 -1.114507 0.311066 0.913705 7 6 0 1.385252 -0.164200 0.250271 8 6 0 2.508955 0.649865 -0.066574 9 6 0 0.284122 0.720446 0.552877 10 6 0 -2.051541 0.197890 -0.305676 11 6 0 -3.289065 -0.645089 0.024051 12 7 0 -2.413975 1.532297 -0.805024 13 7 0 2.097899 1.963309 0.036942 14 8 0 -4.075301 -0.810592 -1.072201 15 8 0 -3.583061 -1.111982 1.103200 16 1 0 2.897993 -3.183343 -0.134128 17 1 0 4.824610 -1.727755 -0.681831 18 1 0 0.700289 -2.213036 0.466275 19 1 0 4.602019 0.749116 -0.640831 20 1 0 0.251605 2.941354 0.519257 21 1 0 -1.559319 1.023064 1.621520 22 1 0 -1.101503 -0.651536 1.435136 23 1 0 -1.523868 -0.314360 -1.119984 24 1 0 -2.963107 1.443244 -1.658196 25 1 0 -3.014633 1.997393 -0.123589 26 1 0 2.675500 2.772192 -0.129890 27 1 0 -4.845063 -1.338097 -0.780788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2327588 0.3209801 0.2770514 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 939.5165815723 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.354150055 A.U. after 12 cycles Convg = 0.3723D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001699190 RMS 0.000291894 Step number 6 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.64D-01 RLast= 9.48D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00291 0.00647 0.00824 0.01366 0.01665 Eigenvalues --- 0.01939 0.01950 0.01954 0.01974 0.01978 Eigenvalues --- 0.01982 0.02083 0.02175 0.02186 0.02274 Eigenvalues --- 0.02336 0.02457 0.03537 0.03997 0.04238 Eigenvalues --- 0.04359 0.04539 0.05390 0.05662 0.06856 Eigenvalues --- 0.09645 0.12961 0.15656 0.15922 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16981 0.17843 0.19557 0.21997 0.22038 Eigenvalues --- 0.22462 0.22656 0.22920 0.24506 0.24800 Eigenvalues --- 0.25069 0.26387 0.28643 0.34270 0.34406 Eigenvalues --- 0.34477 0.34948 0.35090 0.37220 0.38286 Eigenvalues --- 0.40472 0.42590 0.43215 0.43889 0.43982 Eigenvalues --- 0.44000 0.44030 0.44037 0.44061 0.44087 Eigenvalues --- 0.44155 0.44405 0.45622 0.46560 0.51822 Eigenvalues --- 0.53634 0.54417 0.55614 0.78516 0.99410 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.74274 0.62774 -0.20340 -0.43479 0.26140 DIIS coeff's: 0.00632 Cosine: 0.660 > 0.500 Length: 1.066 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01879880 RMS(Int)= 0.00007548 Iteration 2 RMS(Cart)= 0.00016318 RMS(Int)= 0.00002575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002575 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66453 -0.00003 -0.00005 -0.00009 -0.00014 2.66439 R2 2.62545 0.00000 0.00033 0.00000 0.00033 2.62578 R3 2.05488 -0.00048 0.00048 -0.00102 -0.00054 2.05434 R4 2.62749 -0.00002 0.00056 -0.00031 0.00026 2.62775 R5 2.05483 -0.00049 0.00056 -0.00110 -0.00054 2.05429 R6 2.65708 0.00005 -0.00012 -0.00010 -0.00022 2.65686 R7 2.05645 -0.00053 0.00063 -0.00114 -0.00051 2.05594 R8 2.64266 0.00005 -0.00006 0.00006 0.00001 2.64266 R9 2.05592 -0.00049 0.00048 -0.00101 -0.00053 2.05539 R10 2.59141 0.00021 -0.00069 0.00130 0.00061 2.59203 R11 2.61410 -0.00038 0.00059 -0.00057 0.00002 2.61412 R12 2.04383 -0.00039 0.00034 -0.00085 -0.00051 2.04332 R13 2.83708 -0.00027 -0.00062 0.00037 -0.00025 2.83683 R14 2.91394 -0.00075 0.00105 -0.00149 -0.00044 2.91350 R15 2.07509 -0.00009 0.00044 -0.00062 -0.00018 2.07491 R16 2.06894 -0.00005 -0.00010 -0.00010 -0.00020 2.06874 R17 2.68966 -0.00016 0.00012 -0.00043 -0.00031 2.68935 R18 2.72976 -0.00039 0.00072 -0.00091 -0.00018 2.72957 R19 2.60811 -0.00034 0.00052 -0.00106 -0.00055 2.60755 R20 2.89739 -0.00055 0.00254 -0.00161 0.00093 2.89831 R21 2.77819 -0.00000 -0.00130 -0.00013 -0.00143 2.77675 R22 2.07348 -0.00007 -0.00063 0.00033 -0.00030 2.07318 R23 2.56845 0.00131 0.00405 0.00324 0.00728 2.57573 R24 2.29038 -0.00049 -0.00192 0.00055 -0.00136 2.28902 R25 1.92472 -0.00006 0.00033 -0.00053 -0.00020 1.92452 R26 1.92850 -0.00010 0.00015 -0.00044 -0.00030 1.92820 R27 1.90455 -0.00017 -0.00012 -0.00025 -0.00037 1.90418 R28 1.84741 -0.00170 0.00221 -0.00241 -0.00020 1.84721 A1 2.11332 -0.00002 -0.00009 0.00011 0.00002 2.11335 A2 2.08129 0.00005 -0.00021 0.00050 0.00029 2.08158 A3 2.08858 -0.00003 0.00030 -0.00061 -0.00032 2.08826 A4 2.11419 0.00003 -0.00023 0.00023 0.00000 2.11419 A5 2.08486 0.00001 -0.00014 0.00030 0.00016 2.08502 A6 2.08413 -0.00004 0.00037 -0.00053 -0.00016 2.08397 A7 2.08111 -0.00008 0.00036 -0.00064 -0.00027 2.08083 A8 2.09929 0.00001 -0.00000 -0.00003 -0.00004 2.09925 A9 2.10279 0.00008 -0.00036 0.00067 0.00031 2.10310 A10 2.05148 0.00003 0.00007 -0.00011 -0.00003 2.05145 A11 2.11443 -0.00003 0.00013 -0.00014 -0.00002 2.11441 A12 2.11727 -0.00000 -0.00019 0.00025 0.00005 2.11732 A13 1.92238 -0.00015 -0.00005 -0.00046 -0.00049 1.92190 A14 2.25914 -0.00014 0.00193 -0.00200 -0.00009 2.25905 A15 2.10157 0.00028 -0.00191 0.00247 0.00054 2.10211 A16 1.97803 -0.00064 -0.00145 0.00032 -0.00115 1.97688 A17 1.93423 0.00005 -0.00219 0.00182 -0.00041 1.93382 A18 1.92106 0.00037 0.00124 -0.00050 0.00073 1.92180 A19 1.88721 0.00012 -0.00032 -0.00089 -0.00119 1.88602 A20 1.89580 0.00016 0.00284 -0.00175 0.00111 1.89691 A21 1.84201 -0.00002 -0.00000 0.00098 0.00106 1.84307 A22 2.06996 0.00015 -0.00032 0.00074 0.00042 2.07038 A23 2.33961 -0.00008 0.00076 -0.00118 -0.00043 2.33918 A24 1.87358 -0.00007 -0.00044 0.00044 0.00002 1.87360 A25 2.13630 -0.00011 0.00018 -0.00033 -0.00014 2.13615 A26 2.27928 0.00003 -0.00038 0.00042 0.00004 2.27931 A27 1.86761 0.00008 0.00019 -0.00009 0.00010 1.86771 A28 2.22201 -0.00011 0.00037 -0.00004 0.00031 2.22233 A29 1.85451 0.00005 0.00043 -0.00040 0.00006 1.85456 A30 2.20619 0.00006 -0.00078 0.00043 -0.00037 2.20582 A31 1.93989 0.00030 0.00188 -0.00152 0.00036 1.94025 A32 1.93028 -0.00070 -0.00177 0.00107 -0.00072 1.92956 A33 1.90594 0.00009 0.00153 -0.00121 0.00036 1.90629 A34 1.95315 0.00043 0.00058 0.00065 0.00122 1.95436 A35 1.86615 -0.00018 -0.00256 0.00117 -0.00135 1.86480 A36 1.86526 0.00006 0.00024 -0.00016 0.00009 1.86536 A37 1.93949 -0.00054 -0.00044 -0.00354 -0.00394 1.93555 A38 2.21312 0.00058 0.00057 0.00208 0.00270 2.21582 A39 2.13048 -0.00004 -0.00057 0.00141 0.00089 2.13137 A40 1.91566 -0.00001 0.00155 -0.00114 0.00040 1.91607 A41 1.90918 -0.00002 0.00064 0.00107 0.00170 1.91088 A42 1.85652 0.00009 0.00020 0.00094 0.00112 1.85764 A43 1.90667 0.00009 -0.00019 0.00050 0.00032 1.90699 A44 2.18614 -0.00007 -0.00002 -0.00037 -0.00039 2.18575 A45 2.19037 -0.00002 0.00021 -0.00013 0.00007 2.19044 A46 1.85538 -0.00072 0.00123 -0.00217 -0.00094 1.85444 D1 0.00185 -0.00001 0.00013 -0.00044 -0.00032 0.00153 D2 3.14149 -0.00000 -0.00037 0.00029 -0.00009 3.14140 D3 -3.13846 -0.00002 -0.00057 0.00004 -0.00053 -3.13899 D4 0.00118 -0.00001 -0.00107 0.00078 -0.00030 0.00088 D5 0.00144 -0.00001 -0.00117 0.00111 -0.00007 0.00136 D6 -3.13693 -0.00003 -0.00036 -0.00036 -0.00072 -3.13765 D7 -3.14145 -0.00000 -0.00048 0.00062 0.00014 -3.14131 D8 0.00337 -0.00002 0.00034 -0.00084 -0.00050 0.00287 D9 -0.00375 0.00002 0.00064 -0.00032 0.00031 -0.00343 D10 3.13938 -0.00000 -0.00119 0.00146 0.00027 3.13964 D11 3.13980 0.00002 0.00114 -0.00105 0.00008 3.13988 D12 -0.00027 -0.00001 -0.00068 0.00072 0.00003 -0.00023 D13 -0.00260 0.00002 0.00144 -0.00100 0.00044 -0.00216 D14 -3.13420 -0.00005 -0.00128 0.00043 -0.00086 -3.13506 D15 3.13576 0.00003 0.00061 0.00047 0.00108 3.13684 D16 0.00416 -0.00004 -0.00210 0.00190 -0.00021 0.00395 D17 0.00253 -0.00002 -0.00034 0.00040 0.00007 0.00260 D18 3.13989 -0.00003 -0.00174 0.00156 -0.00019 3.13970 D19 -3.14059 0.00000 0.00149 -0.00137 0.00012 -3.14047 D20 -0.00324 -0.00001 0.00008 -0.00022 -0.00015 -0.00338 D21 -3.11760 0.00010 0.00268 -0.00083 0.00186 -3.11574 D22 -0.00779 0.00012 0.00312 -0.00127 0.00185 -0.00593 D23 0.00897 0.00001 -0.00105 0.00050 -0.00063 0.00834 D24 3.11878 0.00003 -0.00060 0.00006 -0.00064 3.11814 D25 0.00578 -0.00009 -0.00163 0.00019 -0.00145 0.00434 D26 -3.13812 -0.00006 -0.00187 0.00087 -0.00099 -3.13910 D27 -3.12236 -0.00000 0.00186 -0.00096 0.00079 -3.12156 D28 0.01693 0.00003 0.00162 -0.00028 0.00125 0.01818 D29 1.50914 -0.00029 -0.00594 -0.01679 -0.02273 1.48641 D30 -1.59455 -0.00031 -0.00649 -0.01625 -0.02273 -1.61728 D31 -0.61626 -0.00003 -0.00284 -0.01720 -0.02006 -0.63632 D32 2.56324 -0.00005 -0.00339 -0.01667 -0.02005 2.54318 D33 -2.64723 -0.00025 -0.00237 -0.01919 -0.02156 -2.66878 D34 0.53227 -0.00028 -0.00292 -0.01865 -0.02156 0.51072 D35 2.81329 0.00015 0.01251 0.00265 0.01514 2.82843 D36 -1.28926 0.00041 0.01329 0.00317 0.01646 -1.27281 D37 0.75863 0.00014 0.01350 0.00287 0.01636 0.77499 D38 -1.31841 -0.00013 0.00841 0.00454 0.01297 -1.30543 D39 0.86222 0.00013 0.00919 0.00506 0.01429 0.87651 D40 2.91011 -0.00014 0.00940 0.00476 0.01420 2.92431 D41 0.67242 -0.00002 0.00987 0.00434 0.01417 0.68659 D42 2.85305 0.00025 0.01065 0.00485 0.01548 2.86854 D43 -1.38224 -0.00003 0.01086 0.00456 0.01539 -1.36685 D44 0.00062 0.00000 -0.00071 0.00025 -0.00045 0.00017 D45 -3.13761 0.00001 0.00041 -0.00067 -0.00024 -3.13784 D46 3.13469 0.00005 0.00140 -0.00084 0.00052 3.13521 D47 -0.00354 0.00006 0.00251 -0.00176 0.00073 -0.00280 D48 3.13932 -0.00005 -0.00094 0.00054 -0.00039 3.13893 D49 -0.03368 -0.00003 -0.00048 0.00010 -0.00038 -0.03406 D50 0.00692 -0.00011 -0.00341 0.00186 -0.00158 0.00534 D51 3.11711 -0.00010 -0.00295 0.00141 -0.00157 3.11554 D52 -3.13903 0.00002 0.00066 -0.00002 0.00062 -3.13841 D53 0.00488 -0.00000 0.00090 -0.00071 0.00016 0.00504 D54 -0.00118 0.00001 -0.00058 0.00100 0.00039 -0.00079 D55 -3.14046 -0.00002 -0.00033 0.00031 -0.00007 -3.14053 D56 -3.07868 -0.00052 -0.00709 0.00264 -0.00440 -3.08308 D57 0.07749 0.00020 0.00629 0.00658 0.01287 0.09035 D58 1.03678 -0.00015 -0.00656 0.00191 -0.00464 1.03214 D59 -2.09023 0.00057 0.00682 0.00584 0.01263 -2.07760 D60 -1.00003 -0.00035 -0.00564 0.00104 -0.00459 -1.00463 D61 2.15614 0.00037 0.00774 0.00497 0.01267 2.16881 D62 3.05321 -0.00019 -0.00758 0.00159 -0.00598 3.04723 D63 -1.19923 -0.00009 -0.00613 0.00270 -0.00342 -1.20265 D64 -1.05689 -0.00000 -0.00603 0.00088 -0.00515 -1.06205 D65 0.97386 0.00009 -0.00459 0.00199 -0.00259 0.97127 D66 0.98046 0.00005 -0.00861 0.00255 -0.00607 0.97439 D67 3.01121 0.00014 -0.00717 0.00366 -0.00351 3.00770 D68 -3.12272 0.00035 0.00643 0.00168 0.00818 -3.11454 D69 0.00510 -0.00032 -0.00599 -0.00203 -0.00809 -0.00299 Item Value Threshold Converged? Maximum Force 0.001699 0.002500 YES RMS Force 0.000292 0.001667 YES Maximum Displacement 0.090877 0.010000 NO RMS Displacement 0.018794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409935 0.000000 3 C 1.389504 2.437561 0.000000 4 C 2.439049 1.390545 2.846346 0.000000 5 C 4.594045 4.586275 3.645454 3.625994 0.000000 6 C 4.688248 5.398427 3.318123 5.047165 2.575313 7 C 2.411415 2.803952 1.405949 2.472511 2.253255 8 C 2.766335 2.384838 2.432920 1.398438 2.253225 9 C 3.821622 4.218298 2.624071 3.650621 1.371642 10 C 5.366427 6.116150 4.050581 5.813270 3.404472 11 C 6.265738 7.223902 4.945348 7.110382 4.844246 12 N 6.379411 6.893482 5.131568 6.333765 3.403619 13 N 4.124763 3.720355 3.573899 2.524065 1.383332 14 O 7.077566 8.018083 5.848910 7.929950 5.772172 15 O 6.583353 7.640907 5.249879 7.611434 5.387634 16 H 1.087111 2.160631 2.146392 3.413372 5.627257 17 H 2.162737 1.087082 3.413358 2.144671 5.615013 18 H 2.153781 3.423058 1.087956 3.934218 4.210144 19 H 3.429813 2.163609 3.934010 1.087664 4.167949 20 H 5.674537 5.635868 4.692147 4.597313 1.081276 21 H 5.608153 6.234393 4.260912 5.755628 2.802906 22 H 4.407759 5.337919 3.033378 5.244339 3.403430 23 H 4.791265 5.546900 3.597819 5.359604 3.586347 24 H 6.932599 7.461025 5.743732 6.953969 4.264157 25 H 7.097587 7.625834 5.794908 7.020609 3.786982 26 H 4.876339 4.230248 4.494346 2.885154 2.130099 27 H 7.735693 8.762519 6.510679 8.752183 6.619987 6 7 8 9 10 6 C 0.000000 7 C 2.629153 0.000000 8 C 3.768529 1.423142 0.000000 9 C 1.501185 1.444428 2.310343 0.000000 10 C 1.541756 3.509221 4.591404 2.541466 0.000000 11 C 2.537143 4.719627 5.949982 3.863805 1.533722 12 N 2.475277 4.289471 5.042744 3.115564 1.469394 13 N 3.717153 2.253532 1.379857 2.258358 4.515237 14 O 3.739376 5.675321 6.828845 4.900090 2.387796 15 O 2.859585 5.150990 6.464747 4.322567 2.460368 16 H 5.421546 3.398229 3.853279 4.747326 6.018051 17 H 6.477774 3.890855 3.375244 5.303613 7.163814 18 H 3.139646 2.170935 3.427873 2.963675 3.762824 19 H 5.939620 3.460145 2.172479 4.479580 6.687256 20 H 2.990367 3.316834 3.269372 2.221416 3.656132 21 H 1.097997 3.453869 4.418317 2.151695 2.152269 22 H 1.094729 2.792908 4.119439 2.140586 2.157978 23 H 2.166646 3.237582 4.289700 2.676463 1.097080 24 H 3.362260 5.012382 5.740430 3.982376 2.051640 25 H 2.745428 4.911625 5.670905 3.589459 2.049512 26 H 4.637664 3.229349 2.129393 3.223737 5.375037 27 H 4.419678 6.447088 7.665562 5.689913 3.223415 11 12 13 14 15 11 C 0.000000 12 N 2.489616 0.000000 13 N 5.981848 4.584821 0.000000 14 O 1.363018 2.881329 6.850644 0.000000 15 O 1.211295 3.461299 6.551517 2.254027 0.000000 16 H 6.724766 7.147415 5.210751 7.478101 6.958643 17 H 8.240503 7.940260 4.644462 8.990951 8.650248 18 H 4.345189 5.050090 4.424456 5.259962 4.510345 19 H 8.050637 7.047399 2.864060 8.838861 8.591818 20 H 5.044384 3.252755 2.144406 5.914598 5.596743 21 H 2.878593 2.625944 4.097299 4.112395 2.975745 22 H 2.609826 3.393610 4.364105 3.901637 2.563654 23 H 2.128635 2.073336 4.432343 2.599066 3.136820 24 H 2.704846 1.018411 5.333612 2.578596 3.812745 25 H 2.662019 1.020361 5.088523 3.143729 3.385923 26 H 6.868404 5.251349 1.007648 7.686557 7.468842 27 H 1.886549 3.756754 7.726574 0.977501 2.282266 16 17 18 19 20 16 H 0.000000 17 H 2.476073 0.000000 18 H 2.475824 4.308240 0.000000 19 H 4.315352 2.486867 5.021875 0.000000 20 H 6.703352 6.644582 5.173749 5.007640 0.000000 21 H 6.365511 7.316410 4.102636 6.566964 2.868268 22 H 4.976035 6.377497 2.560466 6.226871 3.953110 23 H 5.394737 6.542860 3.360094 6.248094 4.040286 24 H 7.642135 8.469766 5.618552 7.649460 4.115889 25 H 7.871081 8.694250 5.660063 7.718305 3.418656 26 H 5.959119 5.016777 5.394737 2.839811 2.514935 27 H 8.048329 9.721519 5.807903 9.693188 6.751768 21 22 23 24 25 21 H 0.000000 22 H 1.746576 0.000000 23 H 3.050809 2.606225 0.000000 24 H 3.595162 4.175155 2.332003 0.000000 25 H 2.477614 3.627769 2.925498 1.632880 0.000000 26 H 4.908486 5.335363 5.301612 5.954828 5.710185 27 H 4.698903 4.416678 3.492468 3.467328 3.853935 26 27 26 H 0.000000 27 H 8.583593 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797715 -2.094548 -0.116754 2 6 0 3.887210 -1.255095 -0.426975 3 6 0 1.557924 -1.565703 0.220827 4 6 0 3.757694 0.129209 -0.403648 5 6 0 0.750062 1.984093 0.409607 6 6 0 -1.112165 0.278234 0.913981 7 6 0 1.392107 -0.169881 0.250458 8 6 0 2.507162 0.656010 -0.065597 9 6 0 0.282234 0.702926 0.555031 10 6 0 -2.054387 0.190379 -0.303194 11 6 0 -3.297420 -0.648646 0.018071 12 7 0 -2.406662 1.534515 -0.781022 13 7 0 2.083274 1.964802 0.041121 14 8 0 -4.090165 -0.784335 -1.082366 15 8 0 -3.600002 -1.120424 1.091898 16 1 0 2.933574 -3.172838 -0.142077 17 1 0 4.845606 -1.697138 -0.687403 18 1 0 0.727141 -2.225669 0.461437 19 1 0 4.598511 0.776991 -0.641176 20 1 0 0.227698 2.923497 0.527143 21 1 0 -1.556713 0.972543 1.639176 22 1 0 -1.092228 -0.695890 1.413096 23 1 0 -1.534339 -0.314316 -1.126855 24 1 0 -2.954790 1.463580 -1.636408 25 1 0 -3.003391 1.994749 -0.093101 26 1 0 2.652509 2.779623 -0.124388 27 1 0 -4.867345 -1.304142 -0.797236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410163 0.3194904 0.2762063 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 939.2830813245 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.354203629 A.U. after 12 cycles Convg = 0.5316D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001623651 RMS 0.000220908 Step number 7 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 7.56D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00296 0.00451 0.00733 0.01365 0.01665 Eigenvalues --- 0.01939 0.01950 0.01954 0.01974 0.01979 Eigenvalues --- 0.01982 0.02083 0.02174 0.02181 0.02276 Eigenvalues --- 0.02341 0.02457 0.03995 0.04070 0.04257 Eigenvalues --- 0.04377 0.04955 0.05547 0.05757 0.06986 Eigenvalues --- 0.09640 0.12956 0.15500 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16029 Eigenvalues --- 0.17204 0.17946 0.19605 0.21997 0.22465 Eigenvalues --- 0.22617 0.22891 0.24020 0.24604 0.24792 Eigenvalues --- 0.25072 0.26807 0.28639 0.34322 0.34417 Eigenvalues --- 0.34466 0.34964 0.35481 0.36861 0.38735 Eigenvalues --- 0.40471 0.42276 0.43211 0.43881 0.43979 Eigenvalues --- 0.44008 0.44017 0.44037 0.44052 0.44064 Eigenvalues --- 0.44106 0.44328 0.44764 0.46229 0.52883 Eigenvalues --- 0.53619 0.55298 0.63881 0.75752 0.99778 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.33436 -0.22954 -0.09995 0.03460 -0.09078 DIIS coeff's: 0.03782 0.01350 Cosine: 0.962 > 0.500 Length: 1.042 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02446176 RMS(Int)= 0.00014101 Iteration 2 RMS(Cart)= 0.00024620 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66439 0.00002 -0.00012 0.00008 -0.00004 2.66435 R2 2.62578 -0.00011 0.00042 -0.00022 0.00019 2.62598 R3 2.05434 -0.00028 -0.00077 -0.00013 -0.00089 2.05345 R4 2.62775 -0.00012 0.00048 -0.00039 0.00009 2.62784 R5 2.05429 -0.00030 -0.00075 -0.00018 -0.00092 2.05336 R6 2.65686 0.00012 -0.00020 0.00027 0.00007 2.65693 R7 2.05594 -0.00036 -0.00070 -0.00033 -0.00102 2.05492 R8 2.64266 0.00007 0.00000 0.00020 0.00021 2.64287 R9 2.05539 -0.00030 -0.00078 -0.00014 -0.00092 2.05447 R10 2.59203 0.00001 0.00022 0.00037 0.00059 2.59262 R11 2.61412 -0.00036 -0.00017 -0.00038 -0.00054 2.61358 R12 2.04332 -0.00026 -0.00077 -0.00015 -0.00091 2.04240 R13 2.83683 -0.00005 -0.00044 0.00040 -0.00005 2.83678 R14 2.91350 -0.00058 0.00020 -0.00118 -0.00098 2.91252 R15 2.07491 0.00000 -0.00004 0.00006 0.00002 2.07494 R16 2.06874 0.00000 -0.00014 -0.00000 -0.00014 2.06860 R17 2.68935 -0.00006 -0.00035 0.00004 -0.00032 2.68903 R18 2.72957 -0.00030 -0.00035 -0.00031 -0.00065 2.72892 R19 2.60755 -0.00017 -0.00050 -0.00027 -0.00077 2.60678 R20 2.89831 -0.00077 0.00094 -0.00197 -0.00104 2.89728 R21 2.77675 0.00008 -0.00150 0.00050 -0.00100 2.77575 R22 2.07318 0.00005 -0.00032 0.00023 -0.00009 2.07309 R23 2.57573 -0.00105 0.00394 0.00147 0.00542 2.58115 R24 2.28902 -0.00020 -0.00153 0.00028 -0.00125 2.28776 R25 1.92452 -0.00005 -0.00004 -0.00015 -0.00019 1.92433 R26 1.92820 -0.00000 -0.00012 -0.00004 -0.00016 1.92804 R27 1.90418 0.00002 -0.00068 0.00038 -0.00030 1.90388 R28 1.84721 -0.00162 -0.00045 -0.00125 -0.00170 1.84551 A1 2.11335 -0.00001 -0.00008 0.00007 -0.00001 2.11334 A2 2.08158 0.00000 0.00013 0.00010 0.00023 2.08181 A3 2.08826 0.00000 -0.00005 -0.00017 -0.00023 2.08803 A4 2.11419 0.00004 -0.00011 0.00013 0.00002 2.11422 A5 2.08502 -0.00000 0.00005 0.00013 0.00018 2.08520 A6 2.08397 -0.00003 0.00006 -0.00026 -0.00020 2.08377 A7 2.08083 -0.00002 -0.00004 -0.00017 -0.00021 2.08063 A8 2.09925 -0.00001 -0.00002 -0.00010 -0.00012 2.09912 A9 2.10310 0.00003 0.00006 0.00027 0.00033 2.10344 A10 2.05145 0.00003 0.00006 -0.00000 0.00007 2.05152 A11 2.11441 -0.00003 0.00002 -0.00016 -0.00014 2.11427 A12 2.11732 -0.00000 -0.00009 0.00017 0.00008 2.11740 A13 1.92190 -0.00003 -0.00022 -0.00029 -0.00050 1.92139 A14 2.25905 -0.00015 0.00049 -0.00127 -0.00079 2.25826 A15 2.10211 0.00018 -0.00029 0.00155 0.00126 2.10337 A16 1.97688 -0.00032 -0.00074 -0.00029 -0.00104 1.97584 A17 1.93382 0.00010 -0.00062 0.00184 0.00121 1.93503 A18 1.92180 0.00019 0.00049 -0.00051 -0.00002 1.92178 A19 1.88602 0.00006 -0.00070 0.00003 -0.00066 1.88535 A20 1.89691 0.00004 0.00116 -0.00089 0.00028 1.89719 A21 1.84307 -0.00005 0.00049 -0.00021 0.00030 1.84338 A22 2.07038 0.00004 0.00026 0.00010 0.00036 2.07074 A23 2.33918 0.00001 -0.00012 -0.00030 -0.00042 2.33876 A24 1.87360 -0.00005 -0.00014 0.00020 0.00006 1.87367 A25 2.13615 -0.00007 -0.00010 -0.00013 -0.00023 2.13592 A26 2.27931 0.00008 -0.00017 0.00046 0.00028 2.27960 A27 1.86771 -0.00001 0.00027 -0.00032 -0.00005 1.86766 A28 2.22233 -0.00011 0.00036 -0.00027 0.00008 2.22241 A29 1.85456 0.00003 0.00007 -0.00005 0.00003 1.85459 A30 2.20582 0.00008 -0.00044 0.00033 -0.00011 2.20570 A31 1.94025 0.00011 0.00042 -0.00069 -0.00027 1.93998 A32 1.92956 -0.00027 -0.00063 -0.00029 -0.00093 1.92863 A33 1.90629 -0.00003 0.00051 -0.00035 0.00017 1.90646 A34 1.95436 0.00007 0.00028 -0.00060 -0.00033 1.95403 A35 1.86480 0.00006 -0.00084 0.00112 0.00029 1.86509 A36 1.86536 0.00007 0.00025 0.00093 0.00119 1.86655 A37 1.93555 0.00020 -0.00160 0.00003 -0.00157 1.93399 A38 2.21582 0.00021 0.00194 0.00007 0.00201 2.21783 A39 2.13137 -0.00041 -0.00037 -0.00013 -0.00050 2.13087 A40 1.91607 0.00001 0.00036 0.00013 0.00049 1.91656 A41 1.91088 -0.00017 0.00102 -0.00059 0.00042 1.91130 A42 1.85764 0.00007 0.00057 0.00024 0.00080 1.85844 A43 1.90699 0.00005 0.00000 0.00046 0.00047 1.90746 A44 2.18575 -0.00003 -0.00016 -0.00026 -0.00042 2.18533 A45 2.19044 -0.00002 0.00016 -0.00020 -0.00004 2.19040 A46 1.85444 -0.00066 0.00000 -0.00170 -0.00170 1.85274 D1 0.00153 -0.00000 -0.00019 0.00011 -0.00008 0.00144 D2 3.14140 -0.00000 -0.00013 -0.00007 -0.00020 3.14120 D3 -3.13899 -0.00000 -0.00038 0.00015 -0.00023 -3.13922 D4 0.00088 -0.00001 -0.00033 -0.00002 -0.00035 0.00054 D5 0.00136 -0.00001 -0.00008 -0.00049 -0.00057 0.00080 D6 -3.13765 -0.00002 -0.00025 -0.00069 -0.00094 -3.13859 D7 -3.14131 -0.00001 0.00012 -0.00053 -0.00042 3.14146 D8 0.00287 -0.00001 -0.00006 -0.00074 -0.00079 0.00208 D9 -0.00343 0.00002 0.00012 0.00052 0.00064 -0.00279 D10 3.13964 -0.00000 -0.00004 0.00001 -0.00003 3.13961 D11 3.13988 0.00002 0.00006 0.00069 0.00075 3.14063 D12 -0.00023 -0.00000 -0.00009 0.00018 0.00008 -0.00015 D13 -0.00216 0.00001 0.00039 0.00024 0.00063 -0.00153 D14 -3.13506 -0.00002 -0.00045 -0.00025 -0.00069 -3.13575 D15 3.13684 0.00001 0.00056 0.00044 0.00100 3.13785 D16 0.00395 -0.00002 -0.00028 -0.00004 -0.00032 0.00363 D17 0.00260 -0.00002 0.00021 -0.00078 -0.00056 0.00204 D18 3.13970 -0.00002 -0.00010 -0.00068 -0.00078 3.13891 D19 -3.14047 0.00000 0.00037 -0.00027 0.00011 -3.14037 D20 -0.00338 -0.00000 0.00006 -0.00017 -0.00011 -0.00349 D21 -3.11574 0.00003 0.00111 -0.00022 0.00090 -3.11484 D22 -0.00593 0.00004 0.00107 -0.00014 0.00092 -0.00501 D23 0.00834 0.00000 -0.00070 -0.00028 -0.00100 0.00734 D24 3.11814 0.00001 -0.00075 -0.00020 -0.00097 3.11717 D25 0.00434 -0.00002 -0.00084 0.00059 -0.00024 0.00410 D26 -3.13910 -0.00002 -0.00067 0.00022 -0.00045 -3.13955 D27 -3.12156 0.00001 0.00082 0.00068 0.00148 -3.12008 D28 0.01818 0.00001 0.00099 0.00031 0.00128 0.01946 D29 1.48641 -0.00021 -0.01224 -0.02297 -0.03521 1.45119 D30 -1.61728 -0.00022 -0.01220 -0.02305 -0.03525 -1.65252 D31 -0.63632 -0.00012 -0.01035 -0.02416 -0.03451 -0.67083 D32 2.54318 -0.00013 -0.01031 -0.02423 -0.03454 2.50864 D33 -2.66878 -0.00024 -0.01090 -0.02469 -0.03559 -2.70438 D34 0.51072 -0.00025 -0.01086 -0.02477 -0.03562 0.47509 D35 2.82843 0.00010 0.00821 -0.00527 0.00293 2.83136 D36 -1.27281 0.00008 0.00839 -0.00677 0.00162 -1.27118 D37 0.77499 -0.00002 0.00865 -0.00602 0.00263 0.77763 D38 -1.30543 0.00005 0.00640 -0.00310 0.00330 -1.30213 D39 0.87651 0.00003 0.00658 -0.00460 0.00199 0.87850 D40 2.92431 -0.00007 0.00684 -0.00385 0.00300 2.92731 D41 0.68659 0.00005 0.00725 -0.00378 0.00345 0.69004 D42 2.86854 0.00002 0.00743 -0.00528 0.00215 2.87068 D43 -1.36685 -0.00007 0.00769 -0.00453 0.00316 -1.36369 D44 0.00017 0.00001 -0.00047 0.00041 -0.00007 0.00011 D45 -3.13784 0.00001 -0.00023 0.00033 0.00011 -3.13774 D46 3.13521 0.00003 0.00017 0.00077 0.00093 3.13614 D47 -0.00280 0.00003 0.00042 0.00069 0.00110 -0.00170 D48 3.13893 -0.00002 -0.00013 0.00010 -0.00002 3.13891 D49 -0.03406 -0.00001 -0.00016 0.00016 0.00001 -0.03405 D50 0.00534 -0.00004 -0.00089 -0.00034 -0.00124 0.00410 D51 3.11554 -0.00004 -0.00092 -0.00028 -0.00121 3.11432 D52 -3.13841 -0.00001 0.00052 -0.00088 -0.00036 -3.13877 D53 0.00504 -0.00001 0.00035 -0.00050 -0.00016 0.00488 D54 -0.00079 -0.00001 0.00024 -0.00079 -0.00056 -0.00135 D55 -3.14053 -0.00001 0.00008 -0.00042 -0.00035 -3.14088 D56 -3.08308 0.00001 0.00206 0.00392 0.00599 -3.07709 D57 0.09035 -0.00009 0.00293 0.00508 0.00802 0.09837 D58 1.03214 0.00023 0.00239 0.00527 0.00765 1.03980 D59 -2.07760 0.00012 0.00326 0.00643 0.00968 -2.06792 D60 -1.00463 0.00007 0.00243 0.00379 0.00622 -0.99841 D61 2.16881 -0.00003 0.00330 0.00495 0.00825 2.17706 D62 3.04723 -0.00003 -0.00505 0.00154 -0.00351 3.04372 D63 -1.20265 -0.00004 -0.00357 0.00156 -0.00201 -1.20466 D64 -1.06205 -0.00004 -0.00477 -0.00002 -0.00480 -1.06684 D65 0.97127 -0.00005 -0.00330 0.00000 -0.00330 0.96797 D66 0.97439 0.00011 -0.00548 0.00157 -0.00391 0.97048 D67 3.00770 0.00010 -0.00401 0.00159 -0.00241 3.00529 D68 -3.11454 -0.00005 0.00039 0.00067 0.00106 -3.11347 D69 -0.00299 0.00006 -0.00036 -0.00042 -0.00079 -0.00378 Item Value Threshold Converged? Maximum Force 0.001624 0.002500 YES RMS Force 0.000221 0.001667 YES Maximum Displacement 0.082393 0.010000 NO RMS Displacement 0.024466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409914 0.000000 3 C 1.389606 2.437626 0.000000 4 C 2.439088 1.390594 2.846419 0.000000 5 C 4.594071 4.586252 3.645446 3.625925 0.000000 6 C 4.687457 5.397741 3.317210 5.046670 2.575623 7 C 2.411390 2.803798 1.405988 2.472302 2.253247 8 C 2.766532 2.385021 2.433069 1.398547 2.253031 9 C 3.821183 4.217873 2.623556 3.650274 1.371956 10 C 5.395880 6.137406 4.079812 5.823961 3.387419 11 C 6.292992 7.243410 4.971113 7.119909 4.831207 12 N 6.411791 6.917691 5.161550 6.345439 3.377908 13 N 4.124517 3.720201 3.573559 2.523957 1.383045 14 O 7.118704 8.047540 5.886560 7.943772 5.753432 15 O 6.600357 7.654157 5.265750 7.619651 5.383985 16 H 1.086637 2.160368 2.145954 3.413068 5.626767 17 H 2.162425 1.086593 3.413052 2.144189 5.614455 18 H 2.153348 3.422561 1.087414 3.933750 4.209956 19 H 3.429333 2.163162 3.933597 1.087179 4.167712 20 H 5.674030 5.635600 4.691403 4.597216 1.080794 21 H 5.595346 6.225147 4.247949 5.751109 2.812720 22 H 4.393606 5.327641 3.018079 5.238510 3.408818 23 H 4.840515 5.582455 3.647006 5.378059 3.564103 24 H 6.977011 7.493782 5.783931 6.968747 4.232192 25 H 7.118955 7.641956 5.814338 7.028440 3.770218 26 H 4.876032 4.230068 4.493914 2.884983 2.129475 27 H 7.773280 8.789358 6.544252 8.764392 6.602692 6 7 8 9 10 6 C 0.000000 7 C 2.628748 0.000000 8 C 3.768105 1.422974 0.000000 9 C 1.501161 1.444082 2.309981 0.000000 10 C 1.541239 3.523979 4.596574 2.540144 0.000000 11 C 2.536030 4.731428 5.954305 3.862659 1.533174 12 N 2.473623 4.304019 5.047256 3.111891 1.468865 13 N 3.716796 2.253024 1.379448 2.257981 4.505564 14 O 3.740002 5.692182 6.834827 4.899080 2.388344 15 O 2.860633 5.159865 6.470101 4.324660 2.460499 16 H 5.420181 3.397709 3.853007 4.746354 6.052622 17 H 6.476612 3.890217 3.374884 5.302692 7.186006 18 H 3.138792 2.170724 3.427553 2.963107 3.800039 19 H 5.938896 3.459537 2.172218 4.479001 6.693003 20 H 2.989772 3.316185 3.269009 2.220877 3.624875 21 H 1.098008 3.447306 4.416143 2.152549 2.151330 22 H 1.094655 2.785269 4.115895 2.140496 2.157676 23 H 2.166281 3.262290 4.299412 2.675913 1.097031 24 H 3.360816 5.030560 5.745296 3.977638 2.051435 25 H 2.744917 4.921036 5.673922 3.587278 2.049273 26 H 4.637177 3.228701 2.128858 3.223206 5.360657 27 H 4.418995 6.461421 7.670371 5.688173 3.222398 11 12 13 14 15 11 C 0.000000 12 N 2.488445 0.000000 13 N 5.973879 4.569932 0.000000 14 O 1.365885 2.883977 6.838398 0.000000 15 O 1.210633 3.457250 6.550462 2.255703 0.000000 16 H 6.758218 7.185924 5.210018 7.529802 6.978704 17 H 8.261459 7.966203 4.643825 9.023276 8.664190 18 H 4.380006 5.086518 4.423739 5.309970 4.531067 19 H 8.055853 7.053315 2.864014 8.846125 8.597786 20 H 5.019500 3.203307 2.144502 5.878913 5.586322 21 H 2.875335 2.624359 4.102209 4.113363 2.971293 22 H 2.610205 3.392508 4.365981 3.902474 2.569526 23 H 2.128339 2.073730 4.419663 2.596172 3.139010 24 H 2.706140 1.018312 5.312996 2.583038 3.811080 25 H 2.659760 1.020275 5.078797 3.147094 3.378791 26 H 6.856192 5.229541 1.007492 7.667398 7.465595 27 H 1.887234 3.756734 7.714920 0.976600 2.282430 16 17 18 19 20 16 H 0.000000 17 H 2.475970 0.000000 18 H 2.475088 4.307455 0.000000 19 H 4.314607 2.486104 5.020921 0.000000 20 H 6.702267 6.643856 5.172698 5.007699 0.000000 21 H 6.349834 7.306136 4.086665 6.564398 2.885067 22 H 4.959225 6.366398 2.540404 6.222535 3.961300 23 H 5.452236 6.579920 3.421484 6.258782 4.000522 24 H 7.696343 8.505602 5.668224 7.656252 4.056083 25 H 7.896543 8.711536 5.683858 7.722347 3.384368 26 H 5.958368 5.016172 5.393885 2.839945 2.515092 27 H 8.096494 9.751398 5.853109 9.699439 6.719200 21 22 23 24 25 21 H 0.000000 22 H 1.746727 0.000000 23 H 3.050355 2.604784 0.000000 24 H 3.594050 4.174653 2.331521 0.000000 25 H 2.476967 3.628030 2.925730 1.633222 0.000000 26 H 4.915473 5.338540 5.282121 5.924329 5.695548 27 H 4.697609 4.417089 3.489350 3.469571 3.853894 26 27 26 H 0.000000 27 H 8.565609 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825776 -2.083965 -0.120485 2 6 0 3.905623 -1.232228 -0.430862 3 6 0 1.580258 -1.569150 0.218124 4 6 0 3.760649 0.150579 -0.406797 5 6 0 0.733458 1.971350 0.410661 6 6 0 -1.109673 0.243635 0.912360 7 6 0 1.399337 -0.175197 0.249212 8 6 0 2.504631 0.663345 -0.067059 9 6 0 0.279915 0.684531 0.554392 10 6 0 -2.062135 0.194678 -0.298358 11 6 0 -3.301467 -0.654813 0.006669 12 7 0 -2.419495 1.553376 -0.727077 13 7 0 2.066327 1.966791 0.041539 14 8 0 -4.100513 -0.760793 -1.096026 15 8 0 -3.600000 -1.155416 1.067756 16 1 0 2.973321 -3.160223 -0.146539 17 1 0 4.868440 -1.663014 -0.691808 18 1 0 0.757293 -2.238275 0.457855 19 1 0 4.593775 0.807415 -0.644341 20 1 0 0.199851 2.903814 0.528517 21 1 0 -1.550319 0.911299 1.664476 22 1 0 -1.082147 -0.746875 1.377550 23 1 0 -1.549210 -0.282466 -1.142584 24 1 0 -2.972234 1.511559 -1.581296 25 1 0 -3.012049 1.989020 -0.019932 26 1 0 2.626233 2.787981 -0.123358 27 1 0 -4.874904 -1.288321 -0.820746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2472567 0.3184237 0.2752268 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 939.0713864691 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.354245052 A.U. after 11 cycles Convg = 0.6434D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002695282 RMS 0.000263192 Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 8.94D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00122 0.00310 0.00720 0.01367 0.01667 Eigenvalues --- 0.01939 0.01950 0.01954 0.01974 0.01981 Eigenvalues --- 0.01982 0.02084 0.02173 0.02205 0.02279 Eigenvalues --- 0.02344 0.02458 0.03997 0.04102 0.04265 Eigenvalues --- 0.04401 0.04999 0.05606 0.05774 0.06901 Eigenvalues --- 0.09635 0.12952 0.15520 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16035 Eigenvalues --- 0.17257 0.18266 0.19562 0.21999 0.22336 Eigenvalues --- 0.22535 0.22880 0.24012 0.24758 0.24951 Eigenvalues --- 0.25247 0.26794 0.29414 0.34176 0.34413 Eigenvalues --- 0.34427 0.34667 0.35155 0.36349 0.38664 Eigenvalues --- 0.40468 0.42527 0.43268 0.43690 0.43982 Eigenvalues --- 0.44004 0.44033 0.44039 0.44062 0.44080 Eigenvalues --- 0.44157 0.44449 0.45018 0.46367 0.52413 Eigenvalues --- 0.53666 0.55328 0.71247 0.98582 1.08919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.31390 -1.37667 0.01897 0.17513 -0.04587 DIIS coeff's: -0.24701 0.15405 0.00750 Cosine: 0.875 > 0.490 Length: 0.837 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06528865 RMS(Int)= 0.00098007 Iteration 2 RMS(Cart)= 0.00174234 RMS(Int)= 0.00001466 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66435 0.00006 -0.00005 0.00012 0.00007 2.66442 R2 2.62598 -0.00020 0.00068 -0.00042 0.00026 2.62624 R3 2.05345 0.00005 -0.00166 -0.00006 -0.00172 2.05172 R4 2.62784 -0.00019 0.00067 -0.00058 0.00009 2.62793 R5 2.05336 0.00003 -0.00166 -0.00011 -0.00177 2.05160 R6 2.65693 0.00010 0.00005 0.00011 0.00015 2.65708 R7 2.05492 -0.00001 -0.00176 -0.00023 -0.00199 2.05293 R8 2.64287 0.00002 0.00032 0.00010 0.00043 2.64330 R9 2.05447 0.00003 -0.00170 -0.00006 -0.00176 2.05271 R10 2.59262 -0.00004 0.00078 0.00087 0.00166 2.59429 R11 2.61358 -0.00015 -0.00082 -0.00034 -0.00116 2.61242 R12 2.04240 0.00001 -0.00169 -0.00018 -0.00187 2.04054 R13 2.83678 0.00013 -0.00067 0.00111 0.00043 2.83722 R14 2.91252 -0.00025 -0.00056 -0.00029 -0.00085 2.91167 R15 2.07494 0.00002 0.00018 -0.00020 -0.00002 2.07491 R16 2.06860 -0.00001 -0.00026 -0.00019 -0.00045 2.06815 R17 2.68903 0.00009 -0.00065 0.00018 -0.00048 2.68855 R18 2.72892 -0.00007 -0.00106 -0.00036 -0.00142 2.72750 R19 2.60678 0.00012 -0.00120 -0.00025 -0.00146 2.60532 R20 2.89728 -0.00059 -0.00080 -0.00201 -0.00281 2.89447 R21 2.77575 0.00039 -0.00218 0.00128 -0.00090 2.77486 R22 2.07309 0.00003 -0.00046 0.00007 -0.00039 2.07270 R23 2.58115 -0.00270 0.00819 0.00134 0.00953 2.59068 R24 2.28776 0.00039 -0.00245 0.00059 -0.00186 2.28591 R25 1.92433 0.00003 -0.00006 -0.00013 -0.00019 1.92414 R26 1.92804 0.00005 -0.00014 -0.00011 -0.00025 1.92779 R27 1.90388 0.00018 -0.00088 0.00032 -0.00056 1.90332 R28 1.84551 -0.00081 -0.00205 -0.00165 -0.00370 1.84181 A1 2.11334 0.00001 -0.00012 0.00014 0.00002 2.11336 A2 2.08181 -0.00003 0.00031 0.00007 0.00038 2.08219 A3 2.08803 0.00002 -0.00019 -0.00021 -0.00040 2.08763 A4 2.11422 0.00004 -0.00016 0.00016 0.00001 2.11422 A5 2.08520 -0.00002 0.00020 0.00014 0.00034 2.08554 A6 2.08377 -0.00001 -0.00004 -0.00030 -0.00034 2.08343 A7 2.08063 0.00002 -0.00018 -0.00019 -0.00037 2.08026 A8 2.09912 -0.00000 -0.00016 0.00001 -0.00015 2.09897 A9 2.10344 -0.00002 0.00034 0.00018 0.00052 2.10395 A10 2.05152 0.00000 0.00023 -0.00011 0.00013 2.05165 A11 2.11427 -0.00001 -0.00014 -0.00008 -0.00023 2.11404 A12 2.11740 0.00000 -0.00009 0.00018 0.00009 2.11749 A13 1.92139 0.00003 -0.00079 -0.00024 -0.00102 1.92037 A14 2.25826 -0.00010 -0.00047 -0.00138 -0.00187 2.25639 A15 2.10337 0.00006 0.00120 0.00163 0.00282 2.10619 A16 1.97584 -0.00014 -0.00226 0.00063 -0.00165 1.97419 A17 1.93503 0.00006 0.00016 0.00237 0.00251 1.93754 A18 1.92178 0.00008 0.00050 -0.00110 -0.00060 1.92118 A19 1.88535 0.00002 -0.00091 -0.00069 -0.00158 1.88377 A20 1.89719 0.00004 0.00212 -0.00068 0.00145 1.89864 A21 1.84338 -0.00006 0.00057 -0.00066 -0.00003 1.84334 A22 2.07074 -0.00006 0.00059 0.00003 0.00062 2.07137 A23 2.33876 0.00010 -0.00042 -0.00032 -0.00075 2.33801 A24 1.87367 -0.00004 -0.00016 0.00028 0.00013 1.87380 A25 2.13592 -0.00001 -0.00038 -0.00004 -0.00042 2.13551 A26 2.27960 0.00005 0.00017 0.00031 0.00047 2.28007 A27 1.86766 -0.00004 0.00021 -0.00026 -0.00005 1.86761 A28 2.22241 -0.00011 0.00026 -0.00016 0.00009 2.22250 A29 1.85459 0.00005 0.00020 -0.00021 0.00002 1.85461 A30 2.20570 0.00006 -0.00046 0.00033 -0.00015 2.20556 A31 1.93998 0.00017 0.00109 0.00030 0.00139 1.94138 A32 1.92863 -0.00012 -0.00236 0.00069 -0.00168 1.92695 A33 1.90646 -0.00007 0.00088 -0.00077 0.00014 1.90660 A34 1.95403 -0.00009 -0.00056 -0.00129 -0.00186 1.95218 A35 1.86509 0.00008 -0.00060 0.00146 0.00088 1.86597 A36 1.86655 0.00003 0.00163 -0.00040 0.00125 1.86780 A37 1.93399 0.00039 -0.00136 -0.00104 -0.00238 1.93160 A38 2.21783 -0.00001 0.00249 0.00109 0.00361 2.22144 A39 2.13087 -0.00037 -0.00129 -0.00011 -0.00138 2.12949 A40 1.91656 0.00003 0.00131 -0.00025 0.00105 1.91761 A41 1.91130 -0.00017 0.00078 -0.00008 0.00069 1.91200 A42 1.85844 0.00003 0.00138 0.00008 0.00144 1.85988 A43 1.90746 -0.00000 0.00050 0.00041 0.00092 1.90838 A44 2.18533 0.00001 -0.00058 -0.00020 -0.00079 2.18454 A45 2.19040 -0.00001 0.00008 -0.00021 -0.00013 2.19027 A46 1.85274 -0.00047 0.00030 -0.00222 -0.00192 1.85082 D1 0.00144 -0.00000 0.00003 -0.00036 -0.00034 0.00111 D2 3.14120 0.00000 -0.00034 0.00042 0.00008 3.14128 D3 -3.13922 -0.00000 -0.00055 0.00012 -0.00044 -3.13966 D4 0.00054 0.00000 -0.00092 0.00090 -0.00002 0.00052 D5 0.00080 0.00000 -0.00148 0.00123 -0.00025 0.00055 D6 -3.13859 -0.00000 -0.00156 -0.00005 -0.00161 -3.14020 D7 3.14146 0.00000 -0.00089 0.00075 -0.00015 3.14131 D8 0.00208 -0.00000 -0.00098 -0.00053 -0.00151 0.00056 D9 -0.00279 0.00000 0.00123 -0.00059 0.00063 -0.00216 D10 3.13961 0.00001 -0.00052 0.00160 0.00108 3.14069 D11 3.14063 -0.00000 0.00160 -0.00137 0.00022 3.14085 D12 -0.00015 0.00000 -0.00015 0.00082 0.00067 0.00051 D13 -0.00153 -0.00001 0.00161 -0.00111 0.00050 -0.00103 D14 -3.13575 -0.00000 -0.00168 0.00089 -0.00080 -3.13655 D15 3.13785 0.00000 0.00170 0.00016 0.00186 3.13971 D16 0.00363 0.00000 -0.00160 0.00217 0.00057 0.00419 D17 0.00204 -0.00000 -0.00106 0.00069 -0.00038 0.00166 D18 3.13891 0.00002 -0.00197 0.00308 0.00111 3.14002 D19 -3.14037 -0.00001 0.00068 -0.00151 -0.00082 -3.14119 D20 -0.00349 0.00001 -0.00022 0.00088 0.00066 -0.00284 D21 -3.11484 -0.00000 0.00296 -0.00164 0.00134 -3.11350 D22 -0.00501 -0.00000 0.00307 -0.00283 0.00024 -0.00477 D23 0.00734 -0.00001 -0.00160 -0.00109 -0.00273 0.00461 D24 3.11717 -0.00001 -0.00149 -0.00228 -0.00382 3.11334 D25 0.00410 -0.00001 -0.00134 0.00084 -0.00050 0.00359 D26 -3.13955 -0.00000 -0.00172 0.00098 -0.00073 -3.14028 D27 -3.12008 0.00000 0.00288 0.00038 0.00321 -3.11687 D28 0.01946 0.00001 0.00251 0.00053 0.00299 0.02244 D29 1.45119 -0.00022 -0.04974 -0.04533 -0.09507 1.35612 D30 -1.65252 -0.00021 -0.04988 -0.04389 -0.09377 -1.74629 D31 -0.67083 -0.00019 -0.04705 -0.04663 -0.09369 -0.76451 D32 2.50864 -0.00019 -0.04719 -0.04520 -0.09238 2.41626 D33 -2.70438 -0.00021 -0.04821 -0.04658 -0.09479 -2.79916 D34 0.47509 -0.00020 -0.04835 -0.04514 -0.09349 0.38161 D35 2.83136 0.00010 0.01450 -0.00491 0.00958 2.84094 D36 -1.27118 0.00002 0.01281 -0.00586 0.00695 -1.26423 D37 0.77763 -0.00006 0.01398 -0.00641 0.00757 0.78519 D38 -1.30213 0.00010 0.01247 -0.00196 0.01053 -1.29160 D39 0.87850 0.00002 0.01078 -0.00291 0.00790 0.88641 D40 2.92731 -0.00006 0.01196 -0.00345 0.00852 2.93583 D41 0.69004 0.00006 0.01386 -0.00343 0.01041 0.70045 D42 2.87068 -0.00002 0.01217 -0.00438 0.00778 2.87847 D43 -1.36369 -0.00010 0.01335 -0.00493 0.00840 -1.35529 D44 0.00011 0.00001 -0.00035 0.00016 -0.00019 -0.00008 D45 -3.13774 -0.00001 0.00036 -0.00174 -0.00137 -3.13910 D46 3.13614 0.00000 0.00216 -0.00135 0.00078 3.13693 D47 -0.00170 -0.00001 0.00287 -0.00325 -0.00039 -0.00209 D48 3.13891 0.00001 -0.00060 0.00188 0.00129 3.14020 D49 -0.03405 0.00000 -0.00048 0.00069 0.00021 -0.03384 D50 0.00410 0.00001 -0.00361 0.00373 0.00010 0.00419 D51 3.11432 0.00000 -0.00350 0.00254 -0.00098 3.11334 D52 -3.13877 -0.00001 -0.00020 -0.00055 -0.00077 -3.13954 D53 0.00488 -0.00001 0.00018 -0.00070 -0.00054 0.00434 D54 -0.00135 0.00001 -0.00100 0.00156 0.00054 -0.00080 D55 -3.14088 0.00001 -0.00062 0.00141 0.00077 -3.14011 D56 -3.07709 0.00007 0.00755 0.00794 0.01552 -3.06157 D57 0.09837 -0.00008 0.01034 0.00990 0.02024 0.11862 D58 1.03980 0.00017 0.01027 0.00777 0.01805 1.05785 D59 -2.06792 0.00002 0.01307 0.00973 0.02277 -2.04515 D60 -0.99841 0.00014 0.00895 0.00807 0.01702 -0.98138 D61 2.17706 -0.00002 0.01174 0.01003 0.02175 2.19881 D62 3.04372 -0.00002 -0.00855 0.00248 -0.00607 3.03765 D63 -1.20466 -0.00007 -0.00570 0.00238 -0.00331 -1.20797 D64 -1.06684 0.00004 -0.00930 0.00244 -0.00686 -1.07370 D65 0.96797 -0.00001 -0.00645 0.00234 -0.00410 0.96387 D66 0.97048 0.00011 -0.00931 0.00327 -0.00605 0.96443 D67 3.00529 0.00006 -0.00646 0.00317 -0.00329 3.00199 D68 -3.11347 -0.00006 0.00145 0.00134 0.00283 -3.11064 D69 -0.00378 0.00009 -0.00098 -0.00047 -0.00149 -0.00526 Item Value Threshold Converged? Maximum Force 0.002695 0.002500 NO RMS Force 0.000263 0.001667 YES Maximum Displacement 0.213531 0.010000 NO RMS Displacement 0.065349 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409951 0.000000 3 C 1.389745 2.437795 0.000000 4 C 2.439165 1.390640 2.846587 0.000000 5 C 4.594157 4.586211 3.645578 3.625770 0.000000 6 C 4.686123 5.396728 3.315689 5.046052 2.576670 7 C 2.411317 2.803573 1.406067 2.471995 2.253350 8 C 2.766875 2.385352 2.433368 1.398775 2.252637 9 C 3.820236 4.217029 2.622519 3.649613 1.372837 10 C 5.475448 6.196720 4.158181 5.856140 3.343301 11 C 6.371217 7.301487 5.044894 7.151045 4.797698 12 N 6.493893 6.980272 5.237446 6.377264 3.312600 13 N 4.124037 3.719875 3.572979 2.523738 1.382431 14 O 7.233030 8.132120 5.990508 7.986698 5.703284 15 O 6.652397 7.695609 5.314418 7.646382 5.374735 16 H 1.085726 2.159888 2.145079 3.412453 5.625890 17 H 2.161895 1.085657 3.412489 2.143249 5.613386 18 H 2.152510 3.421676 1.086363 3.932868 4.209714 19 H 3.428449 2.162292 3.932835 1.086248 4.167130 20 H 5.672988 5.635087 4.689944 4.597092 1.079805 21 H 5.558356 6.197967 4.210903 5.737097 2.840409 22 H 4.360925 5.303669 2.982940 5.224513 3.421150 23 H 4.974142 5.682184 3.778874 5.433420 3.505059 24 H 7.092945 7.582158 5.888434 7.012706 4.151941 25 H 7.170124 7.680377 5.860988 7.046658 3.726563 26 H 4.875386 4.229612 4.493125 2.884572 2.128232 27 H 7.881119 8.869299 6.640333 8.804687 6.557595 6 7 8 9 10 6 C 0.000000 7 C 2.628191 0.000000 8 C 3.767602 1.422721 0.000000 9 C 1.501391 1.443332 2.309283 0.000000 10 C 1.540789 3.564827 4.613659 2.538574 0.000000 11 C 2.535641 4.767093 5.970561 3.862613 1.531686 12 N 2.471422 4.341505 5.060671 3.103983 1.468390 13 N 3.716483 2.252160 1.378675 2.257391 4.482618 14 O 3.742215 5.740177 6.855264 4.898015 2.389168 15 O 2.865238 5.187680 6.488145 4.332471 2.460445 16 H 5.417743 3.396696 3.852446 4.744404 6.145431 17 H 6.474676 3.889063 3.374194 5.300900 7.248067 18 H 3.137218 2.170237 3.426911 2.961888 3.897529 19 H 5.937806 3.458444 2.171702 4.477868 6.712512 20 H 2.988666 3.314902 3.268348 2.219860 3.541859 21 H 1.097995 3.428104 4.409086 2.154534 2.149741 22 H 1.094417 2.767457 4.107245 2.140086 2.158179 23 H 2.165838 3.330761 4.330417 2.676658 1.096824 24 H 3.359123 5.080020 5.763106 3.968593 2.051661 25 H 2.744531 4.942753 5.680140 3.580950 2.049233 26 H 4.636641 3.227556 2.127822 3.222353 5.325258 27 H 4.419612 6.504772 7.689174 5.686770 3.220450 11 12 13 14 15 11 C 0.000000 12 N 2.485251 0.000000 13 N 5.955631 4.533426 0.000000 14 O 1.370930 2.889945 6.807995 0.000000 15 O 1.209651 3.447237 6.549598 2.258499 0.000000 16 H 6.853223 7.283254 5.208607 7.672174 7.039983 17 H 8.323804 8.033286 4.642582 9.116044 8.708059 18 H 4.476798 5.177689 4.422393 5.444818 4.592973 19 H 8.075534 7.070857 2.863828 8.871881 8.618285 20 H 4.952694 3.075120 2.144816 5.781284 5.557508 21 H 2.868772 2.623667 4.115796 4.116020 2.960702 22 H 2.615753 3.392086 4.370103 3.906696 2.589041 23 H 2.127564 2.074093 4.389015 2.588632 3.144630 24 H 2.706630 1.018211 5.264278 2.591503 3.804441 25 H 2.655167 1.020144 5.052922 3.156708 3.362008 26 H 6.826281 5.175353 1.007193 7.618240 7.458444 27 H 1.888904 3.756665 7.687201 0.974642 2.283258 16 17 18 19 20 16 H 0.000000 17 H 2.475780 0.000000 18 H 2.473725 4.306010 0.000000 19 H 4.313183 2.484676 5.019108 0.000000 20 H 6.700119 6.642484 5.170551 5.007842 0.000000 21 H 6.305364 7.276483 4.041237 6.556028 2.933329 22 H 4.920834 6.340731 2.494344 6.212005 3.980084 23 H 5.607108 6.683990 3.582146 6.293913 3.892232 24 H 7.836486 8.602050 5.794768 7.680451 3.900769 25 H 7.958005 8.752916 5.741256 7.731178 3.296409 26 H 5.956859 5.014901 5.392262 2.840008 2.515678 27 H 8.232872 9.840085 5.978890 9.723922 6.630911 21 22 23 24 25 21 H 0.000000 22 H 1.746506 0.000000 23 H 3.049682 2.602002 0.000000 24 H 3.593823 4.175446 2.330770 0.000000 25 H 2.477453 3.630849 2.925933 1.633916 0.000000 26 H 4.935197 5.345704 5.233028 5.850151 5.657400 27 H 4.696034 4.422493 3.482241 3.472141 3.855815 26 27 26 H 0.000000 27 H 8.520470 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901441 -2.054627 -0.129564 2 6 0 3.956311 -1.170682 -0.435917 3 6 0 1.640689 -1.577516 0.208461 4 6 0 3.770653 0.207241 -0.408751 5 6 0 0.690101 1.936297 0.407814 6 6 0 -1.102004 0.151964 0.901518 7 6 0 1.419394 -0.189407 0.243181 8 6 0 2.499557 0.682241 -0.069249 9 6 0 0.274819 0.635320 0.548105 10 6 0 -2.084168 0.203738 -0.284527 11 6 0 -3.316139 -0.667996 -0.023008 12 7 0 -2.451666 1.593354 -0.584663 13 7 0 2.022485 1.971049 0.040854 14 8 0 -4.132660 -0.694709 -1.123929 15 8 0 -3.603355 -1.241828 1.002409 16 1 0 3.080000 -3.125186 -0.158235 17 1 0 4.931030 -1.571612 -0.696361 18 1 0 0.837854 -2.270673 0.443351 19 1 0 4.583682 0.888108 -0.643992 20 1 0 0.126677 2.850100 0.523986 21 1 0 -1.529425 0.745345 1.720544 22 1 0 -1.054954 -0.875491 1.275512 23 1 0 -1.592607 -0.198574 -1.178694 24 1 0 -3.020874 1.626325 -1.428268 25 1 0 -3.028776 1.964490 0.170252 26 1 0 2.557658 2.808617 -0.121961 27 1 0 -4.901812 -1.239421 -0.875693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663187 0.3152003 0.2723724 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 938.3795643019 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.354332922 A.U. after 12 cycles Convg = 0.7395D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005551736 RMS 0.000525641 Step number 9 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.37D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00050 0.00319 0.00712 0.01369 0.01673 Eigenvalues --- 0.01939 0.01950 0.01954 0.01975 0.01982 Eigenvalues --- 0.01982 0.02084 0.02173 0.02224 0.02279 Eigenvalues --- 0.02348 0.02458 0.03997 0.04109 0.04262 Eigenvalues --- 0.04408 0.05005 0.05606 0.05656 0.06887 Eigenvalues --- 0.09625 0.12954 0.15534 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16024 Eigenvalues --- 0.16874 0.18296 0.19484 0.21998 0.22141 Eigenvalues --- 0.22529 0.22879 0.23977 0.24758 0.24915 Eigenvalues --- 0.25584 0.26571 0.29905 0.33870 0.34380 Eigenvalues --- 0.34423 0.34548 0.35115 0.36697 0.38559 Eigenvalues --- 0.40470 0.42637 0.43260 0.43716 0.43982 Eigenvalues --- 0.44003 0.44033 0.44040 0.44062 0.44086 Eigenvalues --- 0.44189 0.44443 0.45370 0.46610 0.52257 Eigenvalues --- 0.53655 0.55325 0.67826 0.98287 1.55689 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.204 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.42931 2.60936 -1.73923 -0.34749 -0.12109 DIIS coeff's: 0.16915 Cosine: 0.809 > 0.620 Length: 0.714 GDIIS step was calculated using 6 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06241135 RMS(Int)= 0.00087988 Iteration 2 RMS(Cart)= 0.00158679 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66442 0.00010 -0.00013 0.00026 0.00013 2.66455 R2 2.62624 -0.00033 0.00006 -0.00016 -0.00010 2.62614 R3 2.05172 0.00067 -0.00101 -0.00064 -0.00165 2.05008 R4 2.62793 -0.00030 -0.00009 -0.00019 -0.00028 2.62765 R5 2.05160 0.00068 -0.00107 -0.00066 -0.00173 2.04987 R6 2.65708 0.00009 0.00014 0.00025 0.00039 2.65747 R7 2.05293 0.00067 -0.00118 -0.00084 -0.00203 2.05090 R8 2.64330 -0.00007 0.00018 0.00030 0.00048 2.64378 R9 2.05271 0.00068 -0.00104 -0.00067 -0.00171 2.05100 R10 2.59429 -0.00023 0.00035 0.00101 0.00137 2.59565 R11 2.61242 0.00029 -0.00064 -0.00080 -0.00143 2.61098 R12 2.04054 0.00053 -0.00088 -0.00088 -0.00176 2.03878 R13 2.83722 0.00043 -0.00046 0.00090 0.00044 2.83766 R14 2.91167 -0.00011 -0.00299 0.00078 -0.00221 2.90946 R15 2.07491 0.00015 -0.00009 0.00010 0.00001 2.07492 R16 2.06815 0.00001 -0.00002 -0.00033 -0.00035 2.06779 R17 2.68855 0.00030 -0.00040 0.00007 -0.00033 2.68823 R18 2.72750 0.00045 -0.00072 -0.00083 -0.00154 2.72596 R19 2.60532 0.00065 -0.00084 -0.00046 -0.00130 2.60402 R20 2.89447 -0.00021 -0.00113 -0.00298 -0.00411 2.89036 R21 2.77486 0.00086 -0.00138 0.00135 -0.00003 2.77482 R22 2.07270 0.00004 0.00015 -0.00033 -0.00018 2.07252 R23 2.59068 -0.00555 0.00480 0.00113 0.00593 2.59662 R24 2.28591 0.00118 -0.00124 -0.00008 -0.00132 2.28459 R25 1.92414 0.00011 -0.00040 0.00021 -0.00019 1.92395 R26 1.92779 0.00014 -0.00027 0.00011 -0.00016 1.92763 R27 1.90332 0.00049 -0.00020 -0.00006 -0.00026 1.90306 R28 1.84181 0.00095 -0.00222 -0.00243 -0.00465 1.83716 A1 2.11336 0.00005 -0.00001 0.00003 0.00002 2.11338 A2 2.08219 -0.00010 0.00032 -0.00004 0.00028 2.08247 A3 2.08763 0.00005 -0.00031 0.00001 -0.00030 2.08734 A4 2.11422 0.00002 0.00016 -0.00003 0.00012 2.11435 A5 2.08554 -0.00005 0.00020 0.00009 0.00029 2.08583 A6 2.08343 0.00002 -0.00036 -0.00006 -0.00042 2.08301 A7 2.08026 0.00011 -0.00035 0.00002 -0.00033 2.07993 A8 2.09897 -0.00002 -0.00017 0.00001 -0.00017 2.09881 A9 2.10395 -0.00009 0.00052 -0.00002 0.00050 2.10445 A10 2.05165 -0.00003 0.00003 0.00010 0.00014 2.05179 A11 2.11404 0.00003 -0.00021 -0.00009 -0.00029 2.11375 A12 2.11749 0.00000 0.00017 -0.00002 0.00015 2.11764 A13 1.92037 0.00012 -0.00058 -0.00037 -0.00096 1.91941 A14 2.25639 0.00001 -0.00103 -0.00125 -0.00229 2.25411 A15 2.10619 -0.00013 0.00158 0.00159 0.00316 2.10935 A16 1.97419 0.00019 -0.00230 -0.00009 -0.00238 1.97181 A17 1.93754 0.00004 0.00041 0.00201 0.00241 1.93995 A18 1.92118 -0.00007 0.00198 -0.00130 0.00067 1.92185 A19 1.88377 -0.00003 -0.00105 -0.00051 -0.00156 1.88221 A20 1.89864 -0.00007 0.00001 0.00116 0.00117 1.89981 A21 1.84334 -0.00008 0.00113 -0.00134 -0.00021 1.84313 A22 2.07137 -0.00027 0.00051 0.00000 0.00051 2.07187 A23 2.33801 0.00028 -0.00049 -0.00005 -0.00055 2.33746 A24 1.87380 -0.00001 -0.00000 0.00005 0.00004 1.87384 A25 2.13551 0.00011 -0.00033 -0.00012 -0.00046 2.13505 A26 2.28007 0.00003 0.00043 0.00020 0.00063 2.28070 A27 1.86761 -0.00014 -0.00010 -0.00007 -0.00017 1.86744 A28 2.22250 -0.00010 -0.00019 -0.00018 -0.00037 2.22213 A29 1.85461 0.00009 0.00016 -0.00001 0.00015 1.85476 A30 2.20556 0.00001 0.00006 0.00014 0.00020 2.20576 A31 1.94138 -0.00001 -0.00100 0.00252 0.00150 1.94288 A32 1.92695 0.00019 -0.00241 -0.00055 -0.00297 1.92398 A33 1.90660 -0.00010 -0.00032 -0.00012 -0.00043 1.90617 A34 1.95218 -0.00022 0.00123 -0.00274 -0.00152 1.95066 A35 1.86597 0.00019 0.00151 0.00101 0.00252 1.86849 A36 1.86780 -0.00005 0.00118 -0.00012 0.00108 1.86887 A37 1.93160 0.00064 -0.00249 0.00138 -0.00111 1.93049 A38 2.22144 -0.00050 0.00255 0.00055 0.00310 2.22454 A39 2.12949 -0.00013 -0.00009 -0.00201 -0.00210 2.12740 A40 1.91761 0.00008 0.00022 0.00073 0.00095 1.91855 A41 1.91200 -0.00021 0.00017 -0.00066 -0.00049 1.91151 A42 1.85988 -0.00002 0.00111 0.00010 0.00121 1.86110 A43 1.90838 -0.00006 0.00054 0.00039 0.00094 1.90932 A44 2.18454 0.00007 -0.00047 -0.00024 -0.00071 2.18383 A45 2.19027 -0.00001 -0.00007 -0.00016 -0.00023 2.19003 A46 1.85082 -0.00034 -0.00524 0.00030 -0.00494 1.84588 D1 0.00111 -0.00000 -0.00018 -0.00015 -0.00033 0.00078 D2 3.14128 -0.00000 -0.00043 0.00046 0.00003 3.14131 D3 -3.13966 0.00000 -0.00048 0.00003 -0.00045 -3.14011 D4 0.00052 0.00000 -0.00074 0.00064 -0.00009 0.00042 D5 0.00055 0.00001 -0.00095 0.00051 -0.00044 0.00011 D6 -3.14020 0.00001 -0.00132 -0.00041 -0.00173 3.14126 D7 3.14131 0.00001 -0.00064 0.00033 -0.00032 3.14099 D8 0.00056 0.00001 -0.00102 -0.00059 -0.00161 -0.00105 D9 -0.00216 -0.00001 0.00122 -0.00026 0.00096 -0.00120 D10 3.14069 -0.00000 -0.00054 0.00138 0.00084 3.14153 D11 3.14085 -0.00000 0.00147 -0.00087 0.00060 3.14145 D12 0.00051 -0.00000 -0.00029 0.00077 0.00049 0.00100 D13 -0.00103 -0.00002 0.00098 -0.00045 0.00053 -0.00050 D14 -3.13655 -0.00001 -0.00162 0.00049 -0.00113 -3.13768 D15 3.13971 -0.00001 0.00136 0.00047 0.00183 3.14154 D16 0.00419 -0.00001 -0.00125 0.00141 0.00017 0.00436 D17 0.00166 0.00000 -0.00117 0.00031 -0.00086 0.00080 D18 3.14002 0.00001 -0.00242 0.00296 0.00055 3.14056 D19 -3.14119 -0.00000 0.00059 -0.00133 -0.00074 3.14125 D20 -0.00284 0.00001 -0.00066 0.00132 0.00066 -0.00218 D21 -3.11350 -0.00004 0.00224 -0.00058 0.00165 -3.11185 D22 -0.00477 -0.00002 0.00327 -0.00226 0.00101 -0.00376 D23 0.00461 -0.00004 -0.00014 -0.00213 -0.00226 0.00236 D24 3.11334 -0.00002 0.00089 -0.00381 -0.00290 3.11044 D25 0.00359 0.00002 -0.00143 0.00055 -0.00088 0.00272 D26 -3.14028 0.00000 -0.00119 0.00023 -0.00097 -3.14124 D27 -3.11687 0.00002 0.00072 0.00199 0.00273 -3.11414 D28 0.02244 -0.00000 0.00096 0.00167 0.00265 0.02509 D29 1.35612 -0.00017 -0.02141 -0.06873 -0.09015 1.26597 D30 -1.74629 -0.00019 -0.02264 -0.06673 -0.08938 -1.83567 D31 -0.76451 -0.00030 -0.01872 -0.06949 -0.08820 -0.85272 D32 2.41626 -0.00033 -0.01995 -0.06749 -0.08743 2.32883 D33 -2.79916 -0.00018 -0.02156 -0.06825 -0.08981 -2.88897 D34 0.38161 -0.00021 -0.02278 -0.06625 -0.08904 0.29257 D35 2.84094 0.00001 0.01466 -0.00208 0.01258 2.85352 D36 -1.26423 -0.00014 0.01375 -0.00421 0.00953 -1.25470 D37 0.78519 -0.00015 0.01361 -0.00475 0.00885 0.79404 D38 -1.29160 0.00017 0.01288 0.00006 0.01295 -1.27866 D39 0.88641 0.00002 0.01197 -0.00207 0.00990 0.89631 D40 2.93583 0.00001 0.01183 -0.00261 0.00922 2.94505 D41 0.70045 0.00003 0.01368 -0.00119 0.01248 0.71294 D42 2.87847 -0.00012 0.01276 -0.00332 0.00944 2.88790 D43 -1.35529 -0.00013 0.01262 -0.00386 0.00876 -1.34654 D44 -0.00008 0.00001 0.00008 0.00004 0.00012 0.00004 D45 -3.13910 -0.00000 0.00107 -0.00206 -0.00099 -3.14010 D46 3.13693 0.00001 0.00204 -0.00067 0.00137 3.13830 D47 -0.00209 -0.00000 0.00303 -0.00277 0.00026 -0.00184 D48 3.14020 0.00001 -0.00146 0.00222 0.00076 3.14096 D49 -0.03384 0.00003 -0.00045 0.00056 0.00011 -0.03373 D50 0.00419 0.00002 -0.00385 0.00308 -0.00077 0.00342 D51 3.11334 0.00003 -0.00284 0.00142 -0.00142 3.11192 D52 -3.13954 -0.00002 0.00003 -0.00091 -0.00089 -3.14042 D53 0.00434 -0.00000 -0.00021 -0.00059 -0.00080 0.00355 D54 -0.00080 -0.00001 -0.00107 0.00143 0.00035 -0.00045 D55 -3.14011 0.00001 -0.00131 0.00175 0.00044 -3.13967 D56 -3.06157 0.00022 0.00347 0.01119 0.01466 -3.04691 D57 0.11862 -0.00006 0.00446 0.01318 0.01764 0.13626 D58 1.05785 0.00014 0.00647 0.01206 0.01853 1.07638 D59 -2.04515 -0.00014 0.00746 0.01406 0.02152 -2.02363 D60 -0.98138 0.00021 0.00345 0.01309 0.01654 -0.96484 D61 2.19881 -0.00007 0.00444 0.01508 0.01953 2.21833 D62 3.03765 0.00007 -0.00320 0.00035 -0.00285 3.03480 D63 -1.20797 -0.00004 -0.00162 0.00051 -0.00112 -1.20909 D64 -1.07370 0.00004 -0.00542 0.00122 -0.00419 -1.07789 D65 0.96387 -0.00007 -0.00384 0.00138 -0.00246 0.96141 D66 0.96443 0.00011 -0.00221 0.00087 -0.00133 0.96310 D67 3.00199 0.00001 -0.00063 0.00103 0.00041 3.00240 D68 -3.11064 -0.00010 0.00038 0.00173 0.00210 -3.10855 D69 -0.00526 0.00015 -0.00049 -0.00009 -0.00056 -0.00583 Item Value Threshold Converged? Maximum Force 0.005552 0.002500 NO RMS Force 0.000526 0.001667 YES Maximum Displacement 0.203757 0.010000 NO RMS Displacement 0.062399 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410018 0.000000 3 C 1.389694 2.437822 0.000000 4 C 2.439179 1.390491 2.846721 0.000000 5 C 4.594131 4.585978 3.645783 3.625622 0.000000 6 C 4.685186 5.395906 3.314804 5.045568 2.577286 7 C 2.411218 2.803278 1.406274 2.471752 2.253381 8 C 2.767200 2.385541 2.433764 1.399028 2.252207 9 C 3.819225 4.216016 2.621651 3.648903 1.373560 10 C 5.548214 6.250533 4.229843 5.884596 3.299885 11 C 6.447995 7.358296 5.117253 7.181034 4.762767 12 N 6.560514 7.028817 5.299381 6.398382 3.247899 13 N 4.123594 3.719520 3.572533 2.523709 1.381672 14 O 7.342291 8.212862 6.089612 8.027023 5.652027 15 O 6.707565 7.739104 5.365935 7.673696 5.362385 16 H 1.084854 2.159402 2.144132 3.411727 5.624991 17 H 2.161384 1.084744 3.411772 2.142106 5.612145 18 H 2.151471 3.420641 1.085289 3.931926 4.209575 19 H 3.427497 2.161227 3.932064 1.085343 4.166676 20 H 5.671875 5.634529 4.688514 4.597200 1.078875 21 H 5.519855 6.169543 4.172514 5.722387 2.868056 22 H 4.337620 5.286853 2.957895 5.215154 3.430751 23 H 5.097854 5.774654 3.900242 5.484225 3.446242 24 H 7.192926 7.656765 5.978834 7.047119 4.073687 25 H 7.205433 7.703711 5.893452 7.052488 3.680893 26 H 4.874891 4.229204 4.492591 2.884413 2.127035 27 H 7.984295 8.945388 6.731596 8.841606 6.508703 6 7 8 9 10 6 C 0.000000 7 C 2.627808 0.000000 8 C 3.767151 1.422547 0.000000 9 C 1.501623 1.442515 2.308521 0.000000 10 C 1.539618 3.601537 4.628078 2.535787 0.000000 11 C 2.534181 4.801593 5.985742 3.861489 1.529511 12 N 2.467887 4.369019 5.065843 3.092166 1.468372 13 N 3.715837 2.251330 1.377987 2.256604 4.459227 14 O 3.742180 5.785298 6.873676 4.895130 2.388934 15 O 2.868529 5.216086 6.505927 4.339014 2.459690 16 H 5.415944 3.395754 3.851901 4.742529 6.230749 17 H 6.472967 3.887862 3.373374 5.298961 7.304454 18 H 3.136525 2.169834 3.426352 2.960921 3.986901 19 H 5.936849 3.457473 2.171268 4.476757 6.729127 20 H 2.986561 3.313530 3.267821 2.218529 3.460614 21 H 1.097999 3.407938 4.401489 2.156462 2.147554 22 H 1.094230 2.755281 4.101792 2.140631 2.157880 23 H 2.164423 3.393724 4.358298 2.675903 1.096731 24 H 3.356360 5.120759 5.774305 3.957108 2.052219 25 H 2.740821 4.953211 5.676150 3.568501 2.048819 26 H 4.635864 3.226591 2.126945 3.221470 5.290168 27 H 4.415285 6.544111 7.704597 5.681296 3.215536 11 12 13 14 15 11 C 0.000000 12 N 2.482144 0.000000 13 N 5.936097 4.493989 0.000000 14 O 1.374070 2.896686 6.776409 0.000000 15 O 1.208951 3.437658 6.546517 2.259390 0.000000 16 H 6.946807 7.363699 5.207279 7.808490 7.105643 17 H 8.384928 8.085575 4.641331 9.204828 8.754357 18 H 4.571567 5.254255 4.421163 5.573009 4.658873 19 H 8.094176 7.079109 2.863954 8.895610 8.638901 20 H 4.883641 2.952139 2.145246 5.682325 5.523529 21 H 2.860070 2.622069 4.129114 4.115228 2.947687 22 H 2.620888 3.390826 4.373584 3.908621 2.607711 23 H 2.127504 2.074808 4.357864 2.582437 3.150226 24 H 2.706170 1.018110 5.214567 2.600600 3.797027 25 H 2.650637 1.020058 5.021432 3.167511 3.345626 26 H 6.795143 5.119984 1.007053 7.568311 7.448630 27 H 1.886507 3.756284 7.656137 0.972183 2.278650 16 17 18 19 20 16 H 0.000000 17 H 2.475507 0.000000 18 H 2.472267 4.304388 0.000000 19 H 4.311593 2.482947 5.017261 0.000000 20 H 6.697966 6.641115 5.168385 5.008421 0.000000 21 H 6.259354 7.245568 3.994311 6.547195 2.981009 22 H 4.893172 6.322474 2.461094 6.205027 3.992913 23 H 5.750888 6.780731 3.729282 6.325685 3.784580 24 H 7.958414 8.683703 5.905640 7.696766 3.750929 25 H 8.002530 8.778411 5.784438 7.728692 3.212500 26 H 5.955525 5.013673 5.390887 2.840420 2.516611 27 H 8.364141 9.925032 6.098522 9.745441 6.538151 21 22 23 24 25 21 H 0.000000 22 H 1.746220 0.000000 23 H 3.048334 2.597885 0.000000 24 H 3.592055 4.175453 2.331933 0.000000 25 H 2.474307 3.631346 2.926141 1.634506 0.000000 26 H 4.954893 5.351419 5.184149 5.776712 5.615313 27 H 4.687867 4.422613 3.475022 3.474837 3.857767 26 27 26 H 0.000000 27 H 8.472291 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.972952 -2.025170 -0.134230 2 6 0 4.003620 -1.111244 -0.435252 3 6 0 1.698007 -1.584448 0.199731 4 6 0 3.779096 0.260712 -0.407121 5 6 0 0.648324 1.901177 0.400512 6 6 0 -1.094959 0.065130 0.882489 7 6 0 1.437976 -0.202904 0.236131 8 6 0 2.493909 0.699515 -0.070930 9 6 0 0.269638 0.587911 0.536878 10 6 0 -2.103714 0.208941 -0.271701 11 6 0 -3.331686 -0.675667 -0.050434 12 7 0 -2.473358 1.618735 -0.450475 13 7 0 1.979833 1.973309 0.038714 14 8 0 -4.164520 -0.628947 -1.142347 15 8 0 -3.609944 -1.313347 0.938251 16 1 0 3.181307 -3.089415 -0.163859 17 1 0 4.989511 -1.483450 -0.692453 18 1 0 0.914680 -2.299868 0.428697 19 1 0 4.572862 0.963703 -0.638875 20 1 0 0.056385 2.796044 0.513617 21 1 0 -1.508301 0.584346 1.757226 22 1 0 -1.032698 -0.989272 1.168318 23 1 0 -1.633203 -0.121592 -1.205609 24 1 0 -3.059933 1.721601 -1.276245 25 1 0 -3.032051 1.928136 0.344919 26 1 0 2.491393 2.825861 -0.121342 27 1 0 -4.928544 -1.185772 -0.915735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874947 0.3122009 0.2698070 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 937.9607250859 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.354390319 A.U. after 12 cycles Convg = 0.6863D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007046523 RMS 0.000775753 Step number 10 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 2.25D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00064 0.00320 0.00706 0.01368 0.01694 Eigenvalues --- 0.01939 0.01950 0.01954 0.01978 0.01982 Eigenvalues --- 0.01984 0.02084 0.02173 0.02230 0.02278 Eigenvalues --- 0.02348 0.02458 0.03997 0.04112 0.04282 Eigenvalues --- 0.04414 0.05023 0.05576 0.05670 0.06885 Eigenvalues --- 0.09596 0.12939 0.15468 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16024 Eigenvalues --- 0.16693 0.18222 0.19521 0.21998 0.22505 Eigenvalues --- 0.22616 0.22873 0.23937 0.24753 0.24934 Eigenvalues --- 0.25687 0.26428 0.30088 0.33437 0.34370 Eigenvalues --- 0.34426 0.34529 0.35088 0.36761 0.38544 Eigenvalues --- 0.40468 0.42629 0.43262 0.43681 0.43982 Eigenvalues --- 0.44004 0.44033 0.44039 0.44062 0.44084 Eigenvalues --- 0.44206 0.44447 0.45405 0.46632 0.52145 Eigenvalues --- 0.53654 0.55325 0.67039 0.98216 1.66496 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.78350 -1.87304 1.08954 Cosine: 0.935 > 0.840 Length: 1.058 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03009593 RMS(Int)= 0.00024410 Iteration 2 RMS(Cart)= 0.00040275 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66455 0.00013 0.00002 0.00009 0.00011 2.66466 R2 2.62614 -0.00033 -0.00036 0.00019 -0.00017 2.62597 R3 2.05008 0.00128 0.00059 -0.00034 0.00024 2.05032 R4 2.62765 -0.00026 -0.00032 0.00017 -0.00014 2.62750 R5 2.04987 0.00131 0.00057 -0.00033 0.00024 2.05011 R6 2.65747 0.00004 0.00014 0.00010 0.00024 2.65771 R7 2.05090 0.00138 0.00057 -0.00029 0.00028 2.05118 R8 2.64378 -0.00018 -0.00009 0.00007 -0.00003 2.64375 R9 2.05100 0.00131 0.00058 -0.00034 0.00024 2.05124 R10 2.59565 -0.00025 -0.00074 0.00131 0.00057 2.59622 R11 2.61098 0.00085 0.00014 -0.00010 0.00004 2.61102 R12 2.03878 0.00098 0.00066 -0.00083 -0.00017 2.03861 R13 2.83766 0.00081 -0.00013 0.00121 0.00108 2.83873 R14 2.90946 0.00055 -0.00081 0.00043 -0.00037 2.90908 R15 2.07492 0.00034 0.00003 0.00062 0.00065 2.07557 R16 2.06779 0.00002 0.00021 -0.00028 -0.00006 2.06773 R17 2.68823 0.00049 0.00026 -0.00009 0.00017 2.68840 R18 2.72596 0.00105 0.00034 -0.00005 0.00028 2.72624 R19 2.60402 0.00109 0.00057 -0.00048 0.00010 2.60411 R20 2.89036 0.00046 -0.00016 -0.00095 -0.00110 2.88925 R21 2.77482 0.00127 0.00095 0.00058 0.00153 2.77635 R22 2.07252 -0.00001 0.00029 -0.00046 -0.00017 2.07235 R23 2.59662 -0.00705 -0.00574 0.00440 -0.00134 2.59528 R24 2.28459 0.00192 0.00099 -0.00066 0.00033 2.28491 R25 1.92395 0.00025 0.00006 0.00015 0.00021 1.92416 R26 1.92763 0.00023 0.00014 -0.00000 0.00014 1.92777 R27 1.90306 0.00065 0.00041 -0.00030 0.00011 1.90316 R28 1.83716 0.00330 0.00039 -0.00049 -0.00009 1.83706 A1 2.11338 0.00007 -0.00001 0.00003 0.00002 2.11340 A2 2.08247 -0.00015 -0.00020 0.00006 -0.00014 2.08233 A3 2.08734 0.00007 0.00021 -0.00009 0.00012 2.08746 A4 2.11435 -0.00003 0.00009 -0.00023 -0.00014 2.11421 A5 2.08583 -0.00006 -0.00014 0.00010 -0.00004 2.08579 A6 2.08301 0.00009 0.00005 0.00013 0.00017 2.08318 A7 2.07993 0.00021 0.00014 0.00012 0.00026 2.08019 A8 2.09881 -0.00004 0.00003 -0.00026 -0.00023 2.09857 A9 2.10445 -0.00017 -0.00017 0.00014 -0.00003 2.10442 A10 2.05179 -0.00005 -0.00004 0.00014 0.00011 2.05190 A11 2.11375 0.00007 0.00002 0.00001 0.00003 2.11378 A12 2.11764 -0.00001 0.00002 -0.00015 -0.00013 2.11751 A13 1.91941 0.00019 0.00036 -0.00067 -0.00031 1.91911 A14 2.25411 0.00013 0.00024 -0.00115 -0.00090 2.25320 A15 2.10935 -0.00032 -0.00059 0.00176 0.00117 2.11052 A16 1.97181 0.00103 -0.00007 0.00264 0.00257 1.97438 A17 1.93995 -0.00011 -0.00084 0.00205 0.00121 1.94116 A18 1.92185 -0.00049 0.00118 -0.00307 -0.00189 1.91996 A19 1.88221 -0.00019 0.00050 -0.00041 0.00009 1.88230 A20 1.89981 -0.00030 -0.00066 -0.00083 -0.00149 1.89832 A21 1.84313 -0.00000 -0.00013 -0.00059 -0.00072 1.84241 A22 2.07187 -0.00046 -0.00028 -0.00015 -0.00043 2.07144 A23 2.33746 0.00042 0.00039 0.00008 0.00047 2.33793 A24 1.87384 0.00004 -0.00011 0.00008 -0.00003 1.87381 A25 2.13505 0.00025 0.00009 0.00008 0.00018 2.13523 A26 2.28070 -0.00007 -0.00002 -0.00010 -0.00011 2.28059 A27 1.86744 -0.00019 -0.00008 0.00001 -0.00007 1.86737 A28 2.22213 0.00014 -0.00039 0.00123 0.00084 2.22297 A29 1.85476 0.00007 0.00009 -0.00000 0.00008 1.85484 A30 2.20576 -0.00020 0.00032 -0.00106 -0.00075 2.20501 A31 1.94288 -0.00026 -0.00034 0.00017 -0.00017 1.94271 A32 1.92398 0.00077 -0.00049 0.00089 0.00040 1.92438 A33 1.90617 -0.00011 -0.00049 0.00096 0.00046 1.90664 A34 1.95066 -0.00050 0.00083 -0.00244 -0.00161 1.94905 A35 1.86849 0.00026 0.00101 0.00035 0.00136 1.86985 A36 1.86887 -0.00017 -0.00051 0.00013 -0.00039 1.86848 A37 1.93049 0.00085 0.00173 -0.00092 0.00082 1.93131 A38 2.22454 -0.00106 -0.00150 0.00101 -0.00048 2.22405 A39 2.12740 0.00022 -0.00014 -0.00020 -0.00034 2.12706 A40 1.91855 0.00009 -0.00040 0.00064 0.00023 1.91879 A41 1.91151 -0.00019 -0.00113 -0.00003 -0.00116 1.91035 A42 1.86110 -0.00007 -0.00062 0.00113 0.00051 1.86161 A43 1.90932 -0.00011 -0.00027 0.00060 0.00033 1.90965 A44 2.18383 0.00011 0.00031 -0.00046 -0.00015 2.18368 A45 2.19003 -0.00000 -0.00004 -0.00014 -0.00018 2.18985 A46 1.84588 0.00042 -0.00178 0.00138 -0.00040 1.84548 D1 0.00078 0.00000 0.00011 -0.00004 0.00007 0.00084 D2 3.14131 -0.00001 -0.00007 -0.00043 -0.00049 3.14082 D3 -3.14011 0.00001 0.00012 0.00007 0.00020 -3.13991 D4 0.00042 0.00000 -0.00005 -0.00031 -0.00036 0.00006 D5 0.00011 0.00003 -0.00007 0.00091 0.00084 0.00095 D6 3.14126 0.00004 0.00040 0.00054 0.00094 -3.14099 D7 3.14099 0.00002 -0.00008 0.00079 0.00071 -3.14148 D8 -0.00105 0.00003 0.00038 0.00043 0.00081 -0.00024 D9 -0.00120 -0.00003 0.00006 -0.00024 -0.00018 -0.00138 D10 3.14153 -0.00002 -0.00052 -0.00067 -0.00119 3.14035 D11 3.14145 -0.00002 0.00023 0.00015 0.00038 -3.14136 D12 0.00100 -0.00001 -0.00034 -0.00028 -0.00063 0.00037 D13 -0.00050 -0.00005 -0.00013 -0.00146 -0.00159 -0.00209 D14 -3.13768 -0.00002 -0.00002 -0.00296 -0.00298 -3.14066 D15 3.14154 -0.00006 -0.00060 -0.00109 -0.00169 3.13985 D16 0.00436 -0.00003 -0.00049 -0.00259 -0.00308 0.00128 D17 0.00080 0.00001 -0.00026 -0.00036 -0.00063 0.00018 D18 3.14056 0.00001 -0.00078 -0.00111 -0.00189 3.13868 D19 3.14125 0.00001 0.00031 0.00007 0.00039 -3.14155 D20 -0.00218 0.00000 -0.00020 -0.00067 -0.00087 -0.00305 D21 -3.11185 -0.00011 -0.00016 -0.00197 -0.00213 -3.11399 D22 -0.00376 -0.00004 0.00053 0.00334 0.00387 0.00011 D23 0.00236 -0.00008 0.00121 -0.00489 -0.00370 -0.00135 D24 3.11044 -0.00001 0.00189 0.00042 0.00230 3.11275 D25 0.00272 0.00005 -0.00014 -0.00156 -0.00170 0.00101 D26 -3.14124 0.00002 0.00003 -0.00136 -0.00132 3.14062 D27 -3.11414 0.00001 -0.00136 0.00113 -0.00025 -3.11439 D28 0.02509 -0.00002 -0.00118 0.00133 0.00013 0.02522 D29 1.26597 -0.00004 0.03295 -0.07051 -0.03756 1.22841 D30 -1.83567 -0.00013 0.03214 -0.07688 -0.04474 -1.88041 D31 -0.85272 -0.00044 0.03297 -0.07336 -0.04040 -0.89312 D32 2.32883 -0.00053 0.03215 -0.07973 -0.04758 2.28125 D33 -2.88897 -0.00007 0.03291 -0.07199 -0.03908 -2.92805 D34 0.29257 -0.00016 0.03210 -0.07836 -0.04626 0.24631 D35 2.85352 -0.00015 -0.00058 -0.00365 -0.00423 2.84928 D36 -1.25470 -0.00042 -0.00011 -0.00603 -0.00614 -1.26084 D37 0.79404 -0.00024 -0.00131 -0.00479 -0.00610 0.78794 D38 -1.27866 0.00025 -0.00133 0.00041 -0.00092 -1.27958 D39 0.89631 -0.00002 -0.00085 -0.00197 -0.00282 0.89348 D40 2.94505 0.00016 -0.00206 -0.00073 -0.00279 2.94226 D41 0.71294 -0.00000 -0.00156 -0.00091 -0.00247 0.71047 D42 2.88790 -0.00027 -0.00109 -0.00329 -0.00438 2.88353 D43 -1.34654 -0.00009 -0.00229 -0.00205 -0.00434 -1.35088 D44 0.00004 0.00002 0.00030 0.00122 0.00152 0.00157 D45 -3.14010 0.00003 0.00071 0.00181 0.00252 -3.13757 D46 3.13830 0.00000 0.00022 0.00235 0.00258 3.14088 D47 -0.00184 0.00000 0.00063 0.00294 0.00357 0.00174 D48 3.14096 -0.00000 -0.00081 -0.00247 -0.00328 3.13768 D49 -0.03373 0.00007 -0.00015 0.00284 0.00268 -0.03105 D50 0.00342 0.00002 -0.00071 -0.00385 -0.00456 -0.00114 D51 3.11192 0.00010 -0.00005 0.00146 0.00140 3.11332 D52 -3.14042 -0.00003 0.00014 -0.00028 -0.00014 -3.14056 D53 0.00355 0.00000 -0.00004 -0.00049 -0.00053 0.00302 D54 -0.00045 -0.00003 -0.00031 -0.00094 -0.00125 -0.00170 D55 -3.13967 -0.00000 -0.00049 -0.00114 -0.00164 -3.14131 D56 -3.04691 0.00040 -0.00543 0.01310 0.00768 -3.03924 D57 0.13626 0.00008 -0.00823 0.01600 0.00776 0.14402 D58 1.07638 -0.00004 -0.00515 0.01361 0.00846 1.08484 D59 -2.02363 -0.00036 -0.00795 0.01651 0.00855 -2.01508 D60 -0.96484 0.00028 -0.00559 0.01458 0.00899 -0.95585 D61 2.21833 -0.00004 -0.00839 0.01748 0.00908 2.22741 D62 3.03480 0.00021 0.00437 -0.00140 0.00298 3.03778 D63 -1.20909 0.00006 0.00273 0.00032 0.00305 -1.20603 D64 -1.07789 0.00007 0.00419 -0.00228 0.00190 -1.07599 D65 0.96141 -0.00007 0.00254 -0.00056 0.00197 0.96338 D66 0.96310 0.00001 0.00555 -0.00311 0.00244 0.96553 D67 3.00240 -0.00013 0.00390 -0.00140 0.00251 3.00491 D68 -3.10855 -0.00009 -0.00144 0.00239 0.00097 -3.10758 D69 -0.00583 0.00017 0.00118 -0.00028 0.00088 -0.00495 Item Value Threshold Converged? Maximum Force 0.007047 0.002500 NO RMS Force 0.000776 0.001667 YES Maximum Displacement 0.116607 0.010000 NO RMS Displacement 0.030076 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410078 0.000000 3 C 1.389601 2.437808 0.000000 4 C 2.439070 1.390416 2.846553 0.000000 5 C 4.594646 4.586417 3.646406 3.625868 0.000000 6 C 4.685332 5.396305 3.315006 5.046015 2.578602 7 C 2.411434 2.803625 1.406401 2.471942 2.253809 8 C 2.767113 2.385542 2.433639 1.399014 2.252528 9 C 3.819662 4.216454 2.622166 3.649123 1.373859 10 C 5.585925 6.280802 4.266820 5.904048 3.287168 11 C 6.477556 7.381167 5.145321 7.194489 4.753540 12 N 6.603947 7.067883 5.339009 6.427702 3.239310 13 N 4.123581 3.719519 3.572553 2.523676 1.381694 14 O 7.388966 8.249598 6.131893 8.048521 5.637217 15 O 6.716766 7.746003 5.374772 7.677403 5.359775 16 H 1.084983 2.159473 2.144230 3.411699 5.625685 17 H 2.161522 1.084874 3.411847 2.142251 5.612699 18 H 2.151372 3.420685 1.085439 3.931906 4.210490 19 H 3.427557 2.161282 3.932025 1.085472 4.166714 20 H 5.672291 5.635080 4.688892 4.597743 1.078784 21 H 5.499015 6.154474 4.151578 5.714620 2.882886 22 H 4.325970 5.277797 2.945601 5.208930 3.433611 23 H 5.164238 5.825806 3.965471 5.514528 3.420835 24 H 7.254380 7.711565 6.033537 7.086873 4.060599 25 H 7.228579 7.726489 5.913665 7.071620 3.681955 26 H 4.874754 4.229000 4.492556 2.884213 2.127026 27 H 8.024453 8.976710 6.767388 8.859351 6.495915 6 7 8 9 10 6 C 0.000000 7 C 2.627957 0.000000 8 C 3.767687 1.422638 0.000000 9 C 1.502194 1.442664 2.308688 0.000000 10 C 1.539420 3.623320 4.641283 2.538247 0.000000 11 C 2.533391 4.815860 5.993923 3.862019 1.528927 12 N 2.468723 4.396182 5.087936 3.099373 1.469183 13 N 3.716697 2.251387 1.378037 2.256624 4.456549 14 O 3.740909 5.806470 6.886233 4.895397 2.388547 15 O 2.867717 5.220044 6.508024 4.338929 2.459013 16 H 5.416137 3.396102 3.851942 4.743149 6.273878 17 H 6.473468 3.888336 3.373547 5.299530 7.336415 18 H 3.136701 2.170055 3.426436 2.961664 4.030778 19 H 5.937389 3.457702 2.171282 4.476915 6.744018 20 H 2.987284 3.313727 3.268360 2.218257 3.431450 21 H 1.098344 3.396851 4.397662 2.158089 2.147700 22 H 1.094197 2.747817 4.097301 2.139745 2.156578 23 H 2.164524 3.429371 4.377042 2.677078 1.096641 24 H 3.357326 5.156144 5.802728 3.964982 2.053178 25 H 2.739482 4.968429 5.691406 3.573663 2.048790 26 H 4.636916 3.226677 2.126944 3.221564 5.283010 27 H 4.413504 6.561189 7.714476 5.680825 3.214748 11 12 13 14 15 11 C 0.000000 12 N 2.480970 0.000000 13 N 5.932853 4.499107 0.000000 14 O 1.373361 2.899919 6.770799 0.000000 15 O 1.209124 3.433468 6.545296 2.258697 0.000000 16 H 6.982433 7.411872 5.207400 7.865461 7.117137 17 H 8.409753 8.127192 4.641477 9.245361 8.761965 18 H 4.607404 5.296512 4.421437 5.625732 4.670791 19 H 8.104167 7.104646 2.863796 8.911763 8.641529 20 H 4.863139 2.918415 2.145889 5.650075 5.517165 21 H 2.860035 2.621788 4.136572 4.116724 2.945326 22 H 2.617797 3.390442 4.373386 3.903187 2.606112 23 H 2.127957 2.075152 4.347679 2.579712 3.152883 24 H 2.704204 1.018220 5.218833 2.603607 3.792013 25 H 2.649128 1.020133 5.029965 3.173645 3.338323 26 H 6.788520 5.119996 1.007111 7.556987 7.446483 27 H 1.885583 3.757480 7.650717 0.972133 2.277310 16 17 18 19 20 16 H 0.000000 17 H 2.475525 0.000000 18 H 2.472211 4.304455 0.000000 19 H 4.311716 2.483189 5.017369 0.000000 20 H 6.698519 6.641835 5.168935 5.008905 0.000000 21 H 6.234963 7.229755 3.968184 6.542812 3.006691 22 H 4.880403 6.313253 2.445604 6.200086 3.997950 23 H 5.827501 6.834582 3.807478 6.347011 3.735141 24 H 8.027943 8.742907 5.964893 7.731192 3.706450 25 H 8.027533 8.802914 5.804414 7.747064 3.202269 26 H 5.955500 5.013580 5.391137 2.839973 2.517550 27 H 8.414128 9.960019 6.143900 9.758631 6.510879 21 22 23 24 25 21 H 0.000000 22 H 1.745991 0.000000 23 H 3.048502 2.598576 0.000000 24 H 3.591634 4.174945 2.333389 0.000000 25 H 2.471608 3.628074 2.926083 1.634963 0.000000 26 H 4.965873 5.352290 5.165685 5.773505 5.622625 27 H 4.688267 4.416709 3.473459 3.475307 3.861062 26 27 26 H 0.000000 27 H 8.462006 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001801 -2.013570 -0.132194 2 6 0 4.023738 -1.089357 -0.431849 3 6 0 1.721594 -1.585717 0.197964 4 6 0 3.784785 0.280127 -0.405970 5 6 0 0.635309 1.889705 0.392143 6 6 0 -1.091854 0.034822 0.867014 7 6 0 1.446495 -0.206879 0.230994 8 6 0 2.494238 0.705965 -0.073720 9 6 0 0.268396 0.572376 0.524460 10 6 0 -2.117287 0.217904 -0.266468 11 6 0 -3.336907 -0.681389 -0.062956 12 7 0 -2.499160 1.631751 -0.383545 13 7 0 1.967306 1.974642 0.034861 14 8 0 -4.180808 -0.605137 -1.143761 15 8 0 -3.601092 -1.352950 0.907195 16 1 0 3.221456 -3.075727 -0.159817 17 1 0 5.014307 -1.451719 -0.685658 18 1 0 0.945449 -2.309204 0.426749 19 1 0 4.572066 0.991259 -0.635595 20 1 0 0.033635 2.778083 0.504159 21 1 0 -1.495171 0.518027 1.767128 22 1 0 -1.023160 -1.029611 1.111001 23 1 0 -1.658086 -0.071225 -1.219442 24 1 0 -3.100144 1.763052 -1.194933 25 1 0 -3.046389 1.904632 0.433001 26 1 0 2.471275 2.832220 -0.122770 27 1 0 -4.938908 -1.173770 -0.927004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948445 0.3108023 0.2683615 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 937.4650091811 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.354477536 A.U. after 12 cycles Convg = 0.3484D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006622652 RMS 0.000728540 Step number 11 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.08D+00 RLast= 1.09D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00010 0.00355 0.00662 0.01368 0.01660 Eigenvalues --- 0.01940 0.01950 0.01954 0.01964 0.01982 Eigenvalues --- 0.01986 0.02081 0.02174 0.02267 0.02316 Eigenvalues --- 0.02458 0.03435 0.03990 0.04114 0.04341 Eigenvalues --- 0.04456 0.05088 0.05464 0.05617 0.06906 Eigenvalues --- 0.09613 0.12878 0.15478 0.15919 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16163 Eigenvalues --- 0.16989 0.18327 0.19517 0.21430 0.22001 Eigenvalues --- 0.22526 0.22845 0.23460 0.24357 0.24833 Eigenvalues --- 0.25022 0.26495 0.29671 0.33639 0.34262 Eigenvalues --- 0.34387 0.34447 0.35113 0.37057 0.38329 Eigenvalues --- 0.40488 0.42528 0.43276 0.43431 0.43752 Eigenvalues --- 0.43985 0.44024 0.44035 0.44053 0.44062 Eigenvalues --- 0.44106 0.44411 0.44909 0.46127 0.49707 Eigenvalues --- 0.52824 0.53654 0.55384 0.74837 0.99239 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.43384 -2.66671 1.23288 Cosine: 0.992 > 0.840 Length: 0.872 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.11537299 RMS(Int)= 0.00346342 Iteration 2 RMS(Cart)= 0.00584041 RMS(Int)= 0.00002113 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00002010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66466 0.00012 0.00000 0.00069 0.00070 2.66536 R2 2.62597 -0.00030 -0.00013 -0.00131 -0.00144 2.62452 R3 2.05032 0.00119 0.00238 0.00023 0.00261 2.05293 R4 2.62750 -0.00024 0.00014 -0.00130 -0.00116 2.62635 R5 2.05011 0.00122 0.00248 0.00016 0.00264 2.05275 R6 2.65771 -0.00005 -0.00014 0.00108 0.00094 2.65866 R7 2.05118 0.00128 0.00291 -0.00003 0.00288 2.05406 R8 2.64375 -0.00016 -0.00063 0.00033 -0.00030 2.64346 R9 2.05124 0.00122 0.00245 0.00020 0.00265 2.05390 R10 2.59622 -0.00034 -0.00087 0.00209 0.00123 2.59745 R11 2.61102 0.00080 0.00183 -0.00108 0.00075 2.61177 R12 2.03861 0.00100 0.00192 -0.00100 0.00092 2.03952 R13 2.83873 0.00057 0.00101 0.00370 0.00471 2.84344 R14 2.90908 0.00039 0.00219 -0.00506 -0.00287 2.90622 R15 2.07557 0.00019 0.00092 0.00188 0.00280 2.07837 R16 2.06773 0.00001 0.00035 -0.00042 -0.00007 2.06766 R17 2.68840 0.00043 0.00065 0.00070 0.00134 2.68974 R18 2.72624 0.00093 0.00231 -0.00022 0.00210 2.72834 R19 2.60411 0.00101 0.00174 -0.00002 0.00170 2.60581 R20 2.88925 0.00067 0.00348 -0.00779 -0.00430 2.88495 R21 2.77635 0.00106 0.00224 0.00734 0.00958 2.78593 R22 2.07235 -0.00000 -0.00003 -0.00048 -0.00051 2.07184 R23 2.59528 -0.00662 -0.00924 -0.00920 -0.01844 2.57684 R24 2.28491 0.00182 0.00210 0.00184 0.00393 2.28885 R25 1.92416 0.00018 0.00053 0.00058 0.00112 1.92527 R26 1.92777 0.00018 0.00040 0.00050 0.00091 1.92868 R27 1.90316 0.00061 0.00048 0.00077 0.00125 1.90442 R28 1.83706 0.00337 0.00559 -0.00353 0.00206 1.83913 A1 2.11340 0.00008 0.00000 0.00022 0.00022 2.11363 A2 2.08233 -0.00013 -0.00054 -0.00054 -0.00108 2.08125 A3 2.08746 0.00005 0.00054 0.00031 0.00085 2.08831 A4 2.11421 -0.00002 -0.00035 -0.00030 -0.00065 2.11356 A5 2.08579 -0.00005 -0.00041 -0.00002 -0.00043 2.08537 A6 2.08318 0.00007 0.00076 0.00032 0.00108 2.08426 A7 2.08019 0.00017 0.00078 0.00076 0.00154 2.08173 A8 2.09857 -0.00002 -0.00013 -0.00074 -0.00087 2.09770 A9 2.10442 -0.00016 -0.00066 -0.00001 -0.00067 2.10375 A10 2.05190 -0.00008 -0.00002 0.00028 0.00026 2.05216 A11 2.11378 0.00008 0.00040 0.00001 0.00041 2.11419 A12 2.11751 0.00000 -0.00038 -0.00029 -0.00067 2.11684 A13 1.91911 0.00019 0.00074 -0.00138 -0.00062 1.91848 A14 2.25320 0.00017 0.00153 -0.00484 -0.00332 2.24988 A15 2.11052 -0.00035 -0.00221 0.00621 0.00399 2.11451 A16 1.97438 0.00055 0.00662 0.00390 0.01048 1.98486 A17 1.94116 -0.00002 -0.00124 0.00580 0.00449 1.94565 A18 1.91996 -0.00030 -0.00353 -0.00305 -0.00655 1.91341 A19 1.88230 -0.00008 0.00205 -0.00080 0.00117 1.88348 A20 1.89832 -0.00011 -0.00359 -0.00239 -0.00595 1.89237 A21 1.84241 -0.00008 -0.00077 -0.00412 -0.00489 1.83753 A22 2.07144 -0.00039 -0.00125 -0.00145 -0.00270 2.06874 A23 2.33793 0.00036 0.00135 0.00173 0.00307 2.34100 A24 1.87381 0.00003 -0.00010 -0.00029 -0.00037 1.87344 A25 2.13523 0.00024 0.00082 0.00048 0.00131 2.13654 A26 2.28059 -0.00007 -0.00094 -0.00003 -0.00097 2.27962 A27 1.86737 -0.00017 0.00011 -0.00044 -0.00034 1.86703 A28 2.22297 0.00003 0.00165 0.00138 0.00293 2.22590 A29 1.85484 0.00009 -0.00006 0.00062 0.00051 1.85536 A30 2.20501 -0.00012 -0.00132 -0.00168 -0.00310 2.20191 A31 1.94271 -0.00013 -0.00209 0.00249 0.00040 1.94311 A32 1.92438 0.00058 0.00423 -0.00248 0.00174 1.92612 A33 1.90664 -0.00010 0.00120 0.00023 0.00142 1.90806 A34 1.94905 -0.00042 -0.00043 -0.00685 -0.00728 1.94177 A35 1.86985 0.00019 -0.00115 0.00868 0.00752 1.87737 A36 1.86848 -0.00013 -0.00189 -0.00178 -0.00365 1.86483 A37 1.93131 0.00068 0.00254 0.00495 0.00749 1.93880 A38 2.22405 -0.00101 -0.00452 -0.00205 -0.00657 2.21748 A39 2.12706 0.00034 0.00210 -0.00293 -0.00083 2.12623 A40 1.91879 0.00001 -0.00083 -0.00011 -0.00095 1.91784 A41 1.91035 -0.00003 -0.00107 -0.00503 -0.00610 1.90424 A42 1.86161 -0.00011 -0.00077 0.00098 0.00020 1.86181 A43 1.90965 -0.00014 -0.00069 0.00150 0.00080 1.91045 A44 2.18368 0.00012 0.00066 -0.00066 0.00001 2.18369 A45 2.18985 0.00002 0.00003 -0.00084 -0.00081 2.18904 A46 1.84548 0.00051 0.00552 -0.00537 0.00016 1.84563 D1 0.00084 0.00001 0.00050 0.00058 0.00109 0.00193 D2 3.14082 0.00001 -0.00074 0.00041 -0.00033 3.14049 D3 -3.13991 0.00002 0.00084 0.00119 0.00203 -3.13788 D4 0.00006 0.00002 -0.00041 0.00102 0.00061 0.00067 D5 0.00095 0.00001 0.00174 0.00059 0.00234 0.00329 D6 -3.14099 0.00004 0.00348 0.00284 0.00632 -3.13467 D7 -3.14148 0.00000 0.00141 -0.00002 0.00139 -3.14009 D8 -0.00024 0.00003 0.00315 0.00223 0.00537 0.00514 D9 -0.00138 -0.00002 -0.00143 0.00041 -0.00102 -0.00240 D10 3.14035 0.00001 -0.00274 -0.00049 -0.00323 3.13712 D11 -3.14136 -0.00003 -0.00019 0.00059 0.00040 -3.14096 D12 0.00037 0.00001 -0.00150 -0.00031 -0.00181 -0.00144 D13 -0.00209 -0.00002 -0.00293 -0.00268 -0.00560 -0.00769 D14 -3.14066 0.00008 -0.00288 -0.00104 -0.00392 3.13860 D15 3.13985 -0.00005 -0.00468 -0.00493 -0.00960 3.13025 D16 0.00128 0.00005 -0.00462 -0.00329 -0.00792 -0.00664 D17 0.00018 0.00002 0.00016 -0.00262 -0.00246 -0.00229 D18 3.13868 0.00008 -0.00338 0.00114 -0.00223 3.13644 D19 -3.14155 -0.00001 0.00147 -0.00172 -0.00025 3.14138 D20 -0.00305 0.00004 -0.00207 0.00204 -0.00002 -0.00307 D21 -3.11399 -0.00017 -0.00510 -0.01396 -0.01911 -3.13310 D22 0.00011 -0.00018 0.00430 -0.00194 0.00237 0.00247 D23 -0.00135 -0.00008 -0.00253 -0.01451 -0.01710 -0.01844 D24 3.11275 -0.00009 0.00687 -0.00249 0.00439 3.11713 D25 0.00101 0.00011 -0.00136 0.00174 0.00037 0.00138 D26 3.14062 0.00006 -0.00070 0.00022 -0.00048 3.14015 D27 -3.11439 0.00002 -0.00373 0.00243 -0.00133 -3.11572 D28 0.02522 -0.00003 -0.00307 0.00092 -0.00218 0.02304 D29 1.22841 -0.00016 0.05729 -0.20574 -0.14843 1.07998 D30 -1.88041 -0.00015 0.04604 -0.22012 -0.17405 -2.05446 D31 -0.89312 -0.00043 0.05081 -0.21179 -0.16101 -1.05413 D32 2.28125 -0.00042 0.03957 -0.22617 -0.18662 2.09462 D33 -2.92805 -0.00013 0.05469 -0.20834 -0.15366 -3.08171 D34 0.24631 -0.00013 0.04344 -0.22272 -0.17927 0.06704 D35 2.84928 -0.00007 -0.02157 0.02115 -0.00043 2.84885 D36 -1.26084 -0.00028 -0.02055 0.01229 -0.00828 -1.26912 D37 0.78794 -0.00016 -0.01966 0.00881 -0.01086 0.77708 D38 -1.27958 0.00021 -0.01728 0.03058 0.01331 -1.26627 D39 0.89348 -0.00000 -0.01626 0.02171 0.00546 0.89895 D40 2.94226 0.00012 -0.01536 0.01824 0.00289 2.94515 D41 0.71047 0.00002 -0.01894 0.02415 0.00522 0.71569 D42 2.88353 -0.00019 -0.01791 0.01528 -0.00262 2.88090 D43 -1.35088 -0.00007 -0.01702 0.01181 -0.00520 -1.35608 D44 0.00157 -0.00000 0.00203 0.00379 0.00581 0.00738 D45 -3.13757 -0.00005 0.00484 0.00080 0.00563 -3.13194 D46 3.14088 -0.00007 0.00200 0.00256 0.00456 -3.13775 D47 0.00174 -0.00011 0.00481 -0.00042 0.00438 0.00612 D48 3.13768 0.00009 -0.00563 -0.00006 -0.00569 3.13199 D49 -0.03105 0.00009 0.00372 0.01186 0.01553 -0.01552 D50 -0.00114 0.00018 -0.00558 0.00144 -0.00414 -0.00528 D51 3.11332 0.00018 0.00377 0.01337 0.01708 3.13040 D52 -3.14056 -0.00005 0.00089 -0.00409 -0.00320 3.13942 D53 0.00302 0.00000 0.00023 -0.00257 -0.00235 0.00067 D54 -0.00170 0.00000 -0.00223 -0.00076 -0.00299 -0.00470 D55 -3.14131 0.00005 -0.00290 0.00076 -0.00214 3.13974 D56 -3.03924 0.00033 -0.00706 0.03707 0.03001 -3.00923 D57 0.14402 0.00006 -0.01062 0.03807 0.02745 0.17147 D58 1.08484 -0.00003 -0.01071 0.04350 0.03277 1.11762 D59 -2.01508 -0.00029 -0.01427 0.04450 0.03021 -1.98487 D60 -0.95585 0.00025 -0.00750 0.04417 0.03668 -0.91917 D61 2.22741 -0.00002 -0.01106 0.04517 0.03412 2.26153 D62 3.03778 0.00016 0.00780 0.01720 0.02499 3.06277 D63 -1.20603 0.00001 0.00576 0.01538 0.02114 -1.18490 D64 -1.07599 0.00012 0.00790 0.01368 0.02156 -1.05442 D65 0.96338 -0.00003 0.00586 0.01186 0.01771 0.98110 D66 0.96553 0.00004 0.00513 0.01934 0.02448 0.99002 D67 3.00491 -0.00011 0.00309 0.01752 0.02063 3.02554 D68 -3.10758 -0.00006 -0.00120 0.00514 0.00395 -3.10363 D69 -0.00495 0.00015 0.00196 0.00422 0.00618 0.00123 Item Value Threshold Converged? Maximum Force 0.006623 0.002500 NO RMS Force 0.000729 0.001667 YES Maximum Displacement 0.407883 0.010000 NO RMS Displacement 0.115424 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410446 0.000000 3 C 1.388839 2.437621 0.000000 4 C 2.438411 1.389803 2.845703 0.000000 5 C 4.596636 4.588225 3.649149 3.627085 0.000000 6 C 4.687328 5.399286 3.317589 5.048868 2.583302 7 C 2.412298 2.805453 1.406901 2.473318 2.255657 8 C 2.766140 2.385072 2.432728 1.398857 2.254223 9 C 3.822119 4.218939 2.625356 3.650615 1.374511 10 C 5.726897 6.398354 4.401757 5.983478 3.238867 11 C 6.605108 7.485143 5.263251 7.260889 4.716350 12 N 6.744705 7.195768 5.465963 6.523878 3.202678 13 N 4.123659 3.719600 3.573063 2.523790 1.382089 14 O 7.575716 8.404640 6.295722 8.146612 5.577891 15 O 6.772048 7.790303 5.425617 7.704035 5.343196 16 H 1.086365 2.160272 2.145210 3.411941 5.629357 17 H 2.162739 1.086270 3.412650 2.143514 5.615925 18 H 2.151420 3.421621 1.086961 3.932551 4.214902 19 H 3.428572 2.162147 3.932575 1.086875 4.167288 20 H 5.674708 5.638003 4.691571 4.600718 1.079268 21 H 5.408626 6.086652 4.063046 5.676653 2.944013 22 H 4.298046 5.255459 2.917300 5.192487 3.440204 23 H 5.416958 6.031601 4.206191 5.647522 3.328245 24 H 7.467769 7.907680 6.220246 7.234553 4.016114 25 H 7.283511 7.779651 5.960785 7.113540 3.669196 26 H 4.874473 4.228243 4.493082 2.883681 2.127958 27 H 8.194277 9.117427 6.913829 8.947060 6.444366 6 7 8 9 10 6 C 0.000000 7 C 2.629109 0.000000 8 C 3.770580 1.423349 0.000000 9 C 1.504686 1.443774 2.309841 0.000000 10 C 1.537903 3.704049 4.696069 2.547795 0.000000 11 C 2.530604 4.878230 6.036259 3.866994 1.526650 12 N 2.473076 4.481461 5.159192 3.119578 1.474251 13 N 3.720522 2.252397 1.378938 2.256989 4.451609 14 O 3.731416 5.890697 6.945443 4.896252 2.384936 15 O 2.861289 5.243541 6.523666 4.338459 2.454791 16 H 5.419387 3.398379 3.852337 4.747352 6.434916 17 H 6.477725 3.891545 3.374785 5.303426 7.461882 18 H 3.139281 2.171362 3.427217 2.966133 4.186775 19 H 5.940998 3.459928 2.171911 4.478503 6.808503 20 H 2.990109 3.315512 3.271633 2.217560 3.318694 21 H 1.099826 3.348615 4.377231 2.164608 2.148338 22 H 1.094158 2.728498 4.084904 2.137162 2.150812 23 H 2.164036 3.567567 4.464122 2.686297 1.096371 24 H 3.361661 5.279334 5.909554 3.994265 2.057450 25 H 2.730091 4.998992 5.721967 3.576086 2.049393 26 H 4.641902 3.228185 2.127905 3.222664 5.262668 27 H 4.403200 6.633940 7.766084 5.680417 3.211252 11 12 13 14 15 11 C 0.000000 12 N 2.477075 0.000000 13 N 5.926326 4.512424 0.000000 14 O 1.363604 2.913211 6.756884 0.000000 15 O 1.211206 3.417609 6.540707 2.251277 0.000000 16 H 7.134817 7.569555 5.208901 8.091372 7.185718 17 H 8.523565 8.264994 4.643069 9.417944 8.811638 18 H 4.751993 5.431702 4.423697 5.822311 4.735486 19 H 8.158242 7.189161 2.863319 8.992507 8.663345 20 H 4.776763 2.792551 2.149024 5.518049 5.479624 21 H 2.852631 2.629209 4.164063 4.112064 2.920006 22 H 2.611684 3.391797 4.371865 3.879492 2.605890 23 H 2.131424 2.076611 4.324608 2.571338 3.163654 24 H 2.689442 1.018811 5.242089 2.611094 3.765146 25 H 2.646908 1.020612 5.039805 3.202445 3.312439 26 H 6.769135 5.116964 1.007774 7.522955 7.437238 27 H 1.878004 3.763898 7.637973 0.973225 2.268291 16 17 18 19 20 16 H 0.000000 17 H 2.475830 0.000000 18 H 2.472887 4.305926 0.000000 19 H 4.313424 2.485386 5.019409 0.000000 20 H 6.702477 6.646349 5.172789 5.011528 0.000000 21 H 6.130975 7.159199 3.859360 6.518653 3.114100 22 H 4.851445 6.291390 2.411437 6.187205 4.009588 23 H 6.116346 7.052877 4.085456 6.450191 3.544170 24 H 8.268665 8.956258 6.162829 7.863521 3.546300 25 H 8.089827 8.862084 5.852635 7.786652 3.156172 26 H 5.956470 5.014060 5.393620 2.837850 2.522162 27 H 8.622894 10.118391 6.321397 9.831338 6.396741 21 22 23 24 25 21 H 0.000000 22 H 1.743895 0.000000 23 H 3.050004 2.595601 0.000000 24 H 3.594174 4.173387 2.342864 0.000000 25 H 2.462166 3.618016 2.926003 1.635944 0.000000 26 H 5.007924 5.353859 5.113222 5.773083 5.629419 27 H 4.677507 4.393950 3.471370 3.472194 3.880058 26 27 26 H 0.000000 27 H 8.431668 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112112 -1.968291 0.120859 2 6 0 -4.104477 -1.005465 0.399310 3 6 0 -1.809826 -1.590241 -0.179144 4 6 0 -3.811966 0.353074 0.380311 5 6 0 -0.584682 1.843310 -0.340504 6 6 0 1.080522 -0.080102 -0.788869 7 6 0 -1.477976 -0.223208 -0.200803 8 6 0 -2.498761 0.728655 0.078263 9 6 0 -0.263178 0.512367 -0.460949 10 6 0 2.169046 0.243148 0.248325 11 6 0 3.368219 -0.690604 0.104265 12 7 0 2.575997 1.656077 0.141369 13 7 0 -1.922114 1.977459 -0.018870 14 8 0 4.254210 -0.512362 1.125375 15 8 0 3.579443 -1.473775 -0.795205 16 1 0 -3.374759 -3.022243 0.140668 17 1 0 -5.115031 -1.330507 0.629766 18 1 0 -1.058299 -2.344507 -0.397717 19 1 0 -4.577187 1.095672 0.590745 20 1 0 0.054919 2.706896 -0.440254 21 1 0 1.439781 0.256356 -1.772406 22 1 0 0.992691 -1.167670 -0.870502 23 1 0 1.761621 0.105301 1.256805 24 1 0 3.241637 1.881748 0.878914 25 1 0 3.061870 1.797592 -0.744944 26 1 0 -2.398811 2.853708 0.124506 27 1 0 4.996307 -1.113855 0.939183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3325122 0.3048437 0.2626816 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 935.7013342300 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.354846726 A.U. after 16 cycles Convg = 0.5302D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002498681 RMS 0.000333095 Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00353 0.00659 0.01366 0.01710 Eigenvalues --- 0.01940 0.01950 0.01954 0.01980 0.01982 Eigenvalues --- 0.01996 0.02095 0.02173 0.02273 0.02354 Eigenvalues --- 0.02460 0.03430 0.03990 0.04128 0.04373 Eigenvalues --- 0.04463 0.05102 0.05571 0.05600 0.06931 Eigenvalues --- 0.09697 0.12996 0.15589 0.15892 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16256 Eigenvalues --- 0.16877 0.18080 0.19429 0.21996 0.22167 Eigenvalues --- 0.22530 0.22895 0.23704 0.24310 0.24894 Eigenvalues --- 0.25022 0.27010 0.30068 0.34122 0.34337 Eigenvalues --- 0.34383 0.34726 0.35104 0.38034 0.40011 Eigenvalues --- 0.41027 0.41859 0.43085 0.43515 0.43920 Eigenvalues --- 0.43986 0.44025 0.44038 0.44062 0.44072 Eigenvalues --- 0.44366 0.44607 0.45409 0.46662 0.48072 Eigenvalues --- 0.52447 0.53679 0.55381 0.73119 0.99022 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97305 1.57426 -1.54731 Cosine: 0.977 > 0.500 Length: 1.185 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.13511766 RMS(Int)= 0.02076572 Iteration 2 RMS(Cart)= 0.06813140 RMS(Int)= 0.00122090 Iteration 3 RMS(Cart)= 0.00212628 RMS(Int)= 0.00003343 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00003342 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66536 -0.00005 0.00015 0.00045 0.00061 2.66596 R2 2.62452 0.00013 -0.00023 -0.00065 -0.00088 2.62365 R3 2.05293 0.00024 0.00031 0.00096 0.00126 2.05420 R4 2.62635 0.00014 -0.00019 -0.00051 -0.00070 2.62565 R5 2.05275 0.00026 0.00031 0.00097 0.00128 2.05403 R6 2.65866 -0.00040 0.00035 0.00016 0.00051 2.65917 R7 2.05406 0.00030 0.00036 0.00106 0.00142 2.05548 R8 2.64346 -0.00004 -0.00003 0.00003 -0.00000 2.64346 R9 2.05390 0.00028 0.00030 0.00102 0.00132 2.05522 R10 2.59745 -0.00047 0.00084 0.00162 0.00249 2.59993 R11 2.61177 0.00035 0.00005 0.00019 0.00024 2.61201 R12 2.03952 0.00055 -0.00029 -0.00011 -0.00040 2.03912 R13 2.84344 -0.00052 0.00154 0.00321 0.00476 2.84820 R14 2.90622 -0.00003 -0.00050 -0.00338 -0.00388 2.90233 R15 2.07837 -0.00044 0.00093 0.00141 0.00234 2.08071 R16 2.06766 0.00002 -0.00009 -0.00039 -0.00049 2.06717 R17 2.68974 -0.00008 0.00023 0.00046 0.00067 2.69041 R18 2.72834 0.00003 0.00038 0.00055 0.00095 2.72928 R19 2.60581 0.00019 0.00010 0.00034 0.00041 2.60623 R20 2.88495 0.00142 -0.00159 -0.00261 -0.00420 2.88075 R21 2.78593 -0.00039 0.00211 0.00541 0.00752 2.79345 R22 2.07184 0.00001 -0.00025 -0.00076 -0.00101 2.07083 R23 2.57684 -0.00073 -0.00157 -0.00417 -0.00574 2.57109 R24 2.28885 0.00045 0.00040 0.00098 0.00138 2.29023 R25 1.92527 -0.00009 0.00029 0.00053 0.00082 1.92609 R26 1.92868 -0.00005 0.00019 0.00040 0.00059 1.92927 R27 1.90442 0.00002 0.00013 0.00047 0.00060 1.90502 R28 1.83913 0.00250 -0.00020 0.00101 0.00080 1.83993 A1 2.11363 0.00003 0.00003 0.00031 0.00033 2.11396 A2 2.08125 0.00002 -0.00019 -0.00039 -0.00058 2.08066 A3 2.08831 -0.00005 0.00017 0.00009 0.00025 2.08857 A4 2.11356 -0.00002 -0.00020 -0.00050 -0.00070 2.11286 A5 2.08537 0.00001 -0.00004 -0.00006 -0.00010 2.08527 A6 2.08426 0.00001 0.00024 0.00056 0.00080 2.08506 A7 2.08173 -0.00007 0.00036 0.00067 0.00103 2.08276 A8 2.09770 0.00011 -0.00034 -0.00038 -0.00071 2.09699 A9 2.10375 -0.00005 -0.00003 -0.00029 -0.00032 2.10343 A10 2.05216 -0.00013 0.00016 0.00000 0.00015 2.05231 A11 2.11419 0.00009 0.00003 0.00041 0.00044 2.11463 A12 2.11684 0.00004 -0.00019 -0.00041 -0.00060 2.11624 A13 1.91848 0.00008 -0.00046 -0.00122 -0.00165 1.91683 A14 2.24988 0.00027 -0.00131 -0.00284 -0.00418 2.24570 A15 2.11451 -0.00035 0.00171 0.00391 0.00560 2.12011 A16 1.98486 -0.00077 0.00369 0.00503 0.00867 1.99352 A17 1.94565 0.00020 0.00175 0.00601 0.00767 1.95332 A18 1.91341 0.00018 -0.00274 -0.00544 -0.00814 1.90528 A19 1.88348 0.00019 0.00011 -0.00065 -0.00068 1.88279 A20 1.89237 0.00044 -0.00215 -0.00150 -0.00362 1.88874 A21 1.83753 -0.00018 -0.00098 -0.00426 -0.00523 1.83229 A22 2.06874 0.00012 -0.00060 -0.00129 -0.00190 2.06684 A23 2.34100 -0.00016 0.00064 0.00140 0.00204 2.34304 A24 1.87344 0.00003 -0.00004 -0.00011 -0.00013 1.87331 A25 2.13654 0.00006 0.00024 0.00082 0.00106 2.13760 A26 2.27962 -0.00004 -0.00015 -0.00050 -0.00063 2.27898 A27 1.86703 -0.00002 -0.00009 -0.00031 -0.00043 1.86660 A28 2.22590 -0.00003 0.00122 0.00283 0.00387 2.22978 A29 1.85536 0.00008 0.00012 0.00051 0.00053 1.85589 A30 2.20191 -0.00005 -0.00107 -0.00326 -0.00450 2.19741 A31 1.94311 0.00012 -0.00027 0.00101 0.00071 1.94382 A32 1.92612 0.00005 0.00057 0.00107 0.00162 1.92774 A33 1.90806 -0.00003 0.00068 0.00147 0.00214 1.91019 A34 1.94177 -0.00008 -0.00229 -0.00765 -0.00994 1.93183 A35 1.87737 -0.00010 0.00191 0.00522 0.00711 1.88449 A36 1.86483 0.00003 -0.00050 -0.00095 -0.00143 1.86340 A37 1.93880 -0.00043 0.00106 0.00151 0.00257 1.94137 A38 2.21748 -0.00056 -0.00057 -0.00258 -0.00316 2.21432 A39 2.12623 0.00098 -0.00050 0.00093 0.00043 2.12666 A40 1.91784 -0.00028 0.00039 -0.00107 -0.00068 1.91716 A41 1.90424 0.00058 -0.00163 -0.00166 -0.00330 1.90095 A42 1.86181 -0.00020 0.00078 0.00032 0.00110 1.86291 A43 1.91045 -0.00017 0.00049 0.00113 0.00160 1.91205 A44 2.18369 0.00008 -0.00023 -0.00061 -0.00083 2.18286 A45 2.18904 0.00009 -0.00026 -0.00052 -0.00077 2.18827 A46 1.84563 0.00084 -0.00063 0.00071 0.00008 1.84572 D1 0.00193 -0.00002 0.00008 -0.00039 -0.00031 0.00162 D2 3.14049 0.00005 -0.00075 0.00087 0.00012 3.14060 D3 -3.13788 -0.00003 0.00025 -0.00069 -0.00044 -3.13833 D4 0.00067 0.00003 -0.00058 0.00056 -0.00002 0.00066 D5 0.00329 -0.00005 0.00124 -0.00019 0.00105 0.00434 D6 -3.13467 -0.00006 0.00128 0.00015 0.00143 -3.13323 D7 -3.14009 -0.00004 0.00106 0.00012 0.00118 -3.13891 D8 0.00514 -0.00005 0.00111 0.00046 0.00157 0.00670 D9 -0.00240 0.00003 -0.00025 0.00125 0.00100 -0.00140 D10 3.13712 0.00009 -0.00175 0.00096 -0.00079 3.13633 D11 -3.14096 -0.00003 0.00058 -0.00001 0.00058 -3.14038 D12 -0.00144 0.00003 -0.00092 -0.00029 -0.00121 -0.00265 D13 -0.00769 0.00010 -0.00231 -0.00013 -0.00243 -0.01012 D14 3.13860 0.00014 -0.00451 -0.00214 -0.00666 3.13194 D15 3.13025 0.00012 -0.00235 -0.00047 -0.00281 3.12744 D16 -0.00664 0.00015 -0.00455 -0.00248 -0.00704 -0.01368 D17 -0.00229 0.00003 -0.00091 -0.00160 -0.00251 -0.00480 D18 3.13644 0.00016 -0.00286 0.00232 -0.00053 3.13591 D19 3.14138 -0.00004 0.00060 -0.00132 -0.00072 3.14066 D20 -0.00307 0.00009 -0.00135 0.00260 0.00126 -0.00181 D21 -3.13310 0.00001 -0.00279 -0.00984 -0.01275 3.13734 D22 0.00247 -0.00012 0.00592 0.00289 0.00881 0.01128 D23 -0.01844 -0.00002 -0.00527 -0.01598 -0.02130 -0.03975 D24 3.11713 -0.00016 0.00344 -0.00325 0.00025 3.11738 D25 0.00138 -0.00001 -0.00265 -0.00334 -0.00599 -0.00461 D26 3.14015 -0.00003 -0.00203 -0.00404 -0.00607 3.13407 D27 -3.11572 0.00001 -0.00035 0.00236 0.00201 -3.11371 D28 0.02304 -0.00001 0.00027 0.00165 0.00193 0.02497 D29 1.07998 -0.00049 -0.05412 -0.22361 -0.27768 0.80230 D30 -2.05446 -0.00033 -0.06454 -0.23876 -0.30324 -2.35770 D31 -1.05413 -0.00031 -0.05818 -0.23110 -0.28933 -1.34346 D32 2.09462 -0.00015 -0.06859 -0.24625 -0.31489 1.77973 D33 -3.08171 -0.00032 -0.05633 -0.22609 -0.28241 2.91906 D34 0.06704 -0.00016 -0.06674 -0.24123 -0.30797 -0.24093 D35 2.84885 0.00007 -0.00654 0.00980 0.00325 2.85210 D36 -1.26912 0.00009 -0.00927 0.00143 -0.00786 -1.27698 D37 0.77708 0.00014 -0.00915 0.00178 -0.00737 0.76971 D38 -1.26627 -0.00007 -0.00178 0.02054 0.01876 -1.24751 D39 0.89895 -0.00005 -0.00452 0.01217 0.00765 0.90660 D40 2.94515 0.00000 -0.00439 0.01252 0.00814 2.95329 D41 0.71569 0.00003 -0.00397 0.01450 0.01054 0.72623 D42 2.88090 0.00005 -0.00670 0.00613 -0.00057 2.88033 D43 -1.35608 0.00010 -0.00658 0.00648 -0.00008 -1.35616 D44 0.00738 -0.00009 0.00220 0.00105 0.00325 0.01062 D45 -3.13194 -0.00020 0.00375 -0.00206 0.00167 -3.13027 D46 -3.13775 -0.00012 0.00386 0.00257 0.00643 -3.13132 D47 0.00612 -0.00022 0.00541 -0.00054 0.00486 0.01097 D48 3.13199 0.00018 -0.00492 0.00042 -0.00447 3.12752 D49 -0.01552 0.00005 0.00373 0.01295 0.01661 0.00109 D50 -0.00528 0.00021 -0.00694 -0.00143 -0.00836 -0.01364 D51 3.13040 0.00008 0.00171 0.01110 0.01271 -3.14008 D52 3.13942 0.00004 -0.00013 -0.00114 -0.00126 3.13816 D53 0.00067 0.00005 -0.00075 -0.00043 -0.00119 -0.00052 D54 -0.00470 0.00015 -0.00186 0.00232 0.00048 -0.00421 D55 3.13974 0.00016 -0.00248 0.00303 0.00056 3.14030 D56 -3.00923 0.00003 0.01107 0.03919 0.05025 -2.95897 D57 0.17147 0.00011 0.01127 0.04343 0.05470 0.22618 D58 1.11762 -0.00007 0.01221 0.04263 0.05482 1.17244 D59 -1.98487 0.00001 0.01242 0.04688 0.05927 -1.92559 D60 -0.91917 -0.00000 0.01292 0.04487 0.05782 -0.86135 D61 2.26153 0.00008 0.01313 0.04912 0.06227 2.32380 D62 3.06277 0.00003 0.00394 0.01607 0.02001 3.08277 D63 -1.18490 -0.00004 0.00416 0.01489 0.01904 -1.16585 D64 -1.05442 0.00017 0.00236 0.01269 0.01505 -1.03938 D65 0.98110 0.00010 0.00258 0.01151 0.01408 0.99518 D66 0.99002 0.00002 0.00311 0.01428 0.01740 1.00741 D67 3.02554 -0.00005 0.00332 0.01310 0.01643 3.04197 D68 -3.10363 0.00008 0.00139 0.00709 0.00848 -3.09515 D69 0.00123 -0.00003 0.00119 0.00300 0.00419 0.00542 Item Value Threshold Converged? Maximum Force 0.002499 0.002500 YES RMS Force 0.000333 0.001667 YES Maximum Displacement 0.684158 0.010000 NO RMS Displacement 0.200935 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410767 0.000000 3 C 1.388374 2.437724 0.000000 4 C 2.437889 1.389432 2.845154 0.000000 5 C 4.598524 4.590111 3.651587 3.628321 0.000000 6 C 4.686343 5.400014 3.316784 5.050314 2.589206 7 C 2.412857 2.806946 1.407170 2.474354 2.257549 8 C 2.765272 2.384866 2.431890 1.398857 2.255777 9 C 3.823493 4.220617 2.627194 3.651540 1.375826 10 C 5.926782 6.560912 4.592613 6.086849 3.147350 11 C 6.804721 7.643867 5.447964 7.356631 4.642152 12 N 6.888199 7.324225 5.594733 6.616650 3.149547 13 N 4.123102 3.719388 3.572754 2.523619 1.382214 14 O 7.867353 8.638855 6.554078 8.284155 5.459213 15 O 6.881664 7.877907 5.527101 7.758232 5.314785 16 H 1.087034 2.160749 2.145501 3.411893 5.632052 17 H 2.163524 1.086948 3.413211 2.144231 5.618478 18 H 2.151191 3.422139 1.087711 3.932736 4.218455 19 H 3.429061 2.162658 3.932722 1.087574 4.167555 20 H 5.676185 5.640531 4.692856 4.603492 1.079056 21 H 5.222598 5.947641 3.877624 5.599267 3.057257 22 H 4.307255 5.258928 2.929984 5.190002 3.432288 23 H 5.802945 6.343249 4.571071 5.841381 3.148314 24 H 7.711858 8.125680 6.434045 7.388912 3.931484 25 H 7.287683 7.790436 5.961434 7.127677 3.679917 26 H 4.873489 4.227205 4.492639 2.882771 2.127899 27 H 8.471559 9.339652 7.156144 9.076436 6.341268 6 7 8 9 10 6 C 0.000000 7 C 2.628799 0.000000 8 C 3.772387 1.423706 0.000000 9 C 1.507203 1.444275 2.310423 0.000000 10 C 1.535847 3.815340 4.762613 2.555348 0.000000 11 C 2.527683 4.974664 6.093496 3.871348 1.524426 12 N 2.475998 4.565862 5.224787 3.136492 1.478231 13 N 3.724063 2.252504 1.379156 2.256856 4.423498 14 O 3.723101 6.020524 7.021987 4.893734 2.382703 15 O 2.861193 5.296488 6.557667 4.345823 2.451480 16 H 5.418352 3.399514 3.852134 4.749501 6.664597 17 H 6.478973 3.893705 3.375519 5.305791 7.634985 18 H 3.137765 2.172035 3.427324 2.968881 4.408957 19 H 5.943016 3.461194 2.172136 4.479154 6.886532 20 H 2.993618 3.316398 3.274378 2.216412 3.120283 21 H 1.101065 3.248648 4.334410 2.173221 2.146939 22 H 1.093901 2.729496 4.080520 2.133251 2.146133 23 H 2.163401 3.776836 4.585059 2.694906 1.095836 24 H 3.364261 5.413943 6.014449 4.017906 2.060824 25 H 2.722406 5.003097 5.734341 3.578215 2.050841 26 H 4.646426 3.228495 2.127968 3.222905 5.206832 27 H 4.396218 6.753111 7.837356 5.679499 3.208829 11 12 13 14 15 11 C 0.000000 12 N 2.470035 0.000000 13 N 5.899001 4.512023 0.000000 14 O 1.360564 2.934009 6.705591 0.000000 15 O 1.211938 3.387916 6.533514 2.249470 0.000000 16 H 7.373795 7.730984 5.209026 8.446199 7.318041 17 H 8.696518 8.403353 4.643711 9.677815 8.907371 18 H 4.979570 5.569015 4.424444 6.135877 4.862975 19 H 8.230343 7.267580 2.862595 9.095223 8.705913 20 H 4.615976 2.633203 2.152275 5.268398 5.409359 21 H 2.840782 2.634548 4.216320 4.111392 2.887813 22 H 2.609684 3.392870 4.362864 3.856847 2.626785 23 H 2.134403 2.078587 4.258479 2.553439 3.180489 24 H 2.673912 1.019244 5.236806 2.628715 3.725575 25 H 2.641736 1.020925 5.055021 3.243959 3.266643 26 H 6.715750 5.095737 1.008094 7.429252 7.417869 27 H 1.875732 3.771921 7.593059 0.973651 2.266280 16 17 18 19 20 16 H 0.000000 17 H 2.476163 0.000000 18 H 2.472702 4.306620 0.000000 19 H 4.314370 2.486874 5.020289 0.000000 20 H 6.704533 6.649818 5.174506 5.014039 0.000000 21 H 5.914865 7.013155 3.630887 6.469059 3.313711 22 H 4.864861 6.295544 2.435932 6.182591 3.994365 23 H 6.559420 7.383885 4.504799 6.592505 3.178056 24 H 8.547331 9.193858 6.393176 7.994550 3.300369 25 H 8.092234 8.874709 5.846620 7.803757 3.170868 26 H 5.956101 5.013731 5.394367 2.835763 2.526689 27 H 8.964870 10.367108 6.618587 9.928758 6.178783 21 22 23 24 25 21 H 0.000000 22 H 1.741188 0.000000 23 H 3.050378 2.592201 0.000000 24 H 3.594802 4.171933 2.350883 0.000000 25 H 2.453906 3.611199 2.926980 1.637211 0.000000 26 H 5.088273 5.343586 4.990993 5.731059 5.648960 27 H 4.670757 4.377558 3.462482 3.471388 3.904664 26 27 26 H 0.000000 27 H 8.347856 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.275541 -1.892757 0.068242 2 6 0 -4.219758 -0.874886 0.318558 3 6 0 -1.941184 -1.591232 -0.168731 4 6 0 -3.844574 0.462842 0.334049 5 6 0 -0.504101 1.765254 -0.222436 6 6 0 1.060032 -0.257177 -0.631392 7 6 0 -1.524914 -0.247131 -0.153335 8 6 0 -2.499046 0.761126 0.094505 9 6 0 -0.256348 0.417162 -0.341446 10 6 0 2.237908 0.278011 0.196262 11 6 0 3.420210 -0.683838 0.166546 12 7 0 2.641306 1.616317 -0.284751 13 7 0 -1.844636 1.973997 0.041966 14 8 0 4.368499 -0.327185 1.074665 15 8 0 3.570641 -1.628448 -0.577682 16 1 0 -3.602534 -2.929412 0.060108 17 1 0 -5.257878 -1.141156 0.499838 18 1 0 -1.228045 -2.388077 -0.367694 19 1 0 -4.572016 1.249166 0.522039 20 1 0 0.193386 2.586589 -0.279726 21 1 0 1.333724 -0.184010 -1.695387 22 1 0 0.964725 -1.329437 -0.436986 23 1 0 1.925789 0.398033 1.239829 24 1 0 3.385532 1.986247 0.305281 25 1 0 3.028552 1.527160 -1.225165 26 1 0 -2.274668 2.875591 0.177812 27 1 0 5.097520 -0.962076 0.958747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4031237 0.2961740 0.2553857 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.6837750443 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355176631 A.U. after 15 cycles Convg = 0.3517D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002183305 RMS 0.000474003 Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.10D-01 RLast= 7.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00429 0.00684 0.01359 0.01706 Eigenvalues --- 0.01938 0.01942 0.01953 0.01961 0.01982 Eigenvalues --- 0.01985 0.02050 0.02177 0.02253 0.02386 Eigenvalues --- 0.02441 0.03415 0.03987 0.04152 0.04382 Eigenvalues --- 0.04391 0.05127 0.05515 0.05636 0.06947 Eigenvalues --- 0.09741 0.13385 0.14594 0.15596 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16076 Eigenvalues --- 0.16343 0.17899 0.19396 0.21760 0.21999 Eigenvalues --- 0.22528 0.23017 0.23695 0.24213 0.24880 Eigenvalues --- 0.25061 0.26521 0.30054 0.32497 0.34238 Eigenvalues --- 0.34395 0.34602 0.34732 0.36808 0.38638 Eigenvalues --- 0.40376 0.41839 0.43000 0.43568 0.43911 Eigenvalues --- 0.43985 0.44025 0.44040 0.44062 0.44091 Eigenvalues --- 0.44312 0.44467 0.45237 0.46794 0.48613 Eigenvalues --- 0.52404 0.53709 0.55410 0.68226 0.98733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87320 0.10659 0.02021 Cosine: 0.994 > 0.500 Length: 0.961 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.05607999 RMS(Int)= 0.00084161 Iteration 2 RMS(Cart)= 0.00197301 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66596 -0.00025 -0.00009 -0.00017 -0.00026 2.66570 R2 2.62365 0.00047 0.00014 0.00012 0.00026 2.62391 R3 2.05420 -0.00022 -0.00021 0.00184 0.00163 2.05582 R4 2.62565 0.00042 0.00011 0.00034 0.00045 2.62610 R5 2.05403 -0.00021 -0.00022 0.00190 0.00169 2.05572 R6 2.65917 -0.00057 -0.00008 -0.00091 -0.00100 2.65817 R7 2.05548 -0.00024 -0.00024 0.00203 0.00179 2.05727 R8 2.64346 -0.00006 0.00001 -0.00042 -0.00041 2.64305 R9 2.05522 -0.00019 -0.00022 0.00194 0.00172 2.05694 R10 2.59993 -0.00119 -0.00034 -0.00222 -0.00256 2.59738 R11 2.61201 0.00037 -0.00004 0.00168 0.00163 2.61364 R12 2.03912 0.00073 0.00003 0.00261 0.00264 2.04176 R13 2.84820 -0.00172 -0.00070 -0.00091 -0.00161 2.84659 R14 2.90233 -0.00006 0.00055 -0.00050 0.00005 2.90238 R15 2.08071 -0.00070 -0.00035 -0.00024 -0.00059 2.08012 R16 2.06717 0.00068 0.00006 0.00182 0.00188 2.06906 R17 2.69041 -0.00035 -0.00011 0.00020 0.00008 2.69050 R18 2.72928 -0.00059 -0.00016 0.00037 0.00021 2.72949 R19 2.60623 -0.00019 -0.00009 0.00131 0.00123 2.60745 R20 2.88075 0.00211 0.00062 0.00407 0.00469 2.88544 R21 2.79345 -0.00113 -0.00115 0.00254 0.00140 2.79485 R22 2.07083 0.00008 0.00014 -0.00003 0.00011 2.07094 R23 2.57109 0.00112 0.00110 -0.00794 -0.00684 2.56426 R24 2.29023 -0.00010 -0.00025 0.00162 0.00137 2.29160 R25 1.92609 -0.00019 -0.00013 0.00035 0.00023 1.92632 R26 1.92927 -0.00032 -0.00009 0.00009 0.00000 1.92927 R27 1.90502 -0.00027 -0.00010 0.00052 0.00041 1.90543 R28 1.83993 0.00218 -0.00014 0.00571 0.00557 1.84550 A1 2.11396 -0.00004 -0.00005 0.00014 0.00009 2.11404 A2 2.08066 0.00011 0.00010 -0.00025 -0.00015 2.08051 A3 2.08857 -0.00007 -0.00005 0.00011 0.00006 2.08863 A4 2.11286 0.00007 0.00010 0.00009 0.00020 2.11305 A5 2.08527 -0.00000 0.00002 -0.00043 -0.00041 2.08485 A6 2.08506 -0.00007 -0.00012 0.00034 0.00022 2.08528 A7 2.08276 -0.00029 -0.00016 -0.00016 -0.00033 2.08243 A8 2.09699 0.00022 0.00011 0.00081 0.00092 2.09790 A9 2.10343 0.00007 0.00005 -0.00064 -0.00058 2.10285 A10 2.05231 -0.00015 -0.00002 -0.00050 -0.00053 2.05178 A11 2.11463 0.00009 -0.00006 0.00075 0.00069 2.11531 A12 2.11624 0.00006 0.00009 -0.00024 -0.00015 2.11609 A13 1.91683 0.00020 0.00022 0.00078 0.00098 1.91781 A14 2.24570 0.00010 0.00060 -0.00002 0.00057 2.24627 A15 2.12011 -0.00029 -0.00079 -0.00056 -0.00135 2.11875 A16 1.99352 -0.00081 -0.00131 0.00541 0.00410 1.99762 A17 1.95332 -0.00066 -0.00106 -0.00292 -0.00399 1.94933 A18 1.90528 0.00073 0.00116 -0.00195 -0.00079 1.90448 A19 1.88279 0.00087 0.00006 0.00458 0.00466 1.88745 A20 1.88874 0.00002 0.00058 -0.00285 -0.00227 1.88648 A21 1.83229 -0.00009 0.00076 -0.00298 -0.00222 1.83007 A22 2.06684 0.00054 0.00030 0.00012 0.00041 2.06725 A23 2.34304 -0.00053 -0.00032 -0.00004 -0.00036 2.34267 A24 1.87331 -0.00001 0.00002 -0.00007 -0.00006 1.87325 A25 2.13760 -0.00013 -0.00016 0.00036 0.00020 2.13780 A26 2.27898 0.00003 0.00010 -0.00048 -0.00038 2.27861 A27 1.86660 0.00010 0.00006 0.00012 0.00017 1.86678 A28 2.22978 0.00008 -0.00055 0.00336 0.00282 2.23260 A29 1.85589 0.00019 -0.00008 0.00036 0.00028 1.85617 A30 2.19741 -0.00027 0.00063 -0.00384 -0.00320 2.19421 A31 1.94382 -0.00027 -0.00010 -0.00285 -0.00294 1.94088 A32 1.92774 0.00035 -0.00024 0.00861 0.00837 1.93611 A33 1.91019 0.00010 -0.00030 0.00146 0.00116 1.91135 A34 1.93183 0.00023 0.00141 -0.00459 -0.00318 1.92865 A35 1.88449 -0.00019 -0.00105 -0.00098 -0.00203 1.88245 A36 1.86340 -0.00024 0.00026 -0.00177 -0.00154 1.86186 A37 1.94137 -0.00081 -0.00048 0.00119 0.00071 1.94208 A38 2.21432 -0.00035 0.00053 -0.00584 -0.00531 2.20902 A39 2.12666 0.00115 -0.00004 0.00457 0.00453 2.13119 A40 1.91716 -0.00065 0.00011 -0.00421 -0.00410 1.91306 A41 1.90095 0.00116 0.00054 0.00348 0.00403 1.90497 A42 1.86291 -0.00023 -0.00014 -0.00219 -0.00233 1.86058 A43 1.91205 -0.00048 -0.00022 -0.00122 -0.00145 1.91060 A44 2.18286 0.00022 0.00011 0.00074 0.00085 2.18371 A45 2.18827 0.00026 0.00011 0.00049 0.00060 2.18887 A46 1.84572 0.00095 -0.00001 0.00619 0.00617 1.85189 D1 0.00162 -0.00003 0.00002 -0.00203 -0.00201 -0.00039 D2 3.14060 0.00004 -0.00001 0.00078 0.00077 3.14137 D3 -3.13833 -0.00001 0.00002 -0.00201 -0.00199 -3.14032 D4 0.00066 0.00005 -0.00001 0.00080 0.00079 0.00144 D5 0.00434 -0.00006 -0.00018 -0.00111 -0.00129 0.00304 D6 -3.13323 -0.00003 -0.00031 -0.00259 -0.00290 -3.13614 D7 -3.13891 -0.00008 -0.00018 -0.00113 -0.00131 -3.14022 D8 0.00670 -0.00004 -0.00031 -0.00261 -0.00292 0.00379 D9 -0.00140 0.00002 -0.00011 0.00140 0.00129 -0.00011 D10 3.13633 0.00011 0.00017 0.00299 0.00316 3.13949 D11 -3.14038 -0.00005 -0.00008 -0.00141 -0.00149 3.14131 D12 -0.00265 0.00005 0.00019 0.00019 0.00038 -0.00228 D13 -0.01012 0.00015 0.00042 0.00464 0.00506 -0.00506 D14 3.13194 0.00023 0.00092 -0.00035 0.00058 3.13252 D15 3.12744 0.00012 0.00055 0.00613 0.00667 3.13412 D16 -0.01368 0.00020 0.00105 0.00114 0.00220 -0.01149 D17 -0.00480 0.00008 0.00037 0.00233 0.00270 -0.00210 D18 3.13591 0.00019 0.00011 0.00379 0.00390 3.13982 D19 3.14066 -0.00001 0.00010 0.00073 0.00083 3.14149 D20 -0.00181 0.00009 -0.00016 0.00219 0.00203 0.00022 D21 3.13734 -0.00005 0.00200 -0.00145 0.00056 3.13790 D22 0.01128 -0.00020 -0.00116 0.00731 0.00615 0.01743 D23 -0.03975 0.00036 0.00305 0.00480 0.00785 -0.03190 D24 3.11738 0.00021 -0.00012 0.01356 0.01344 3.13082 D25 -0.00461 0.00001 0.00075 -0.00938 -0.00863 -0.01324 D26 3.13407 0.00010 0.00078 -0.00416 -0.00338 3.13069 D27 -3.11371 -0.00038 -0.00023 -0.01511 -0.01534 -3.12905 D28 0.02497 -0.00028 -0.00020 -0.00989 -0.01009 0.01488 D29 0.80230 -0.00017 0.03821 -0.11524 -0.07704 0.72526 D30 -2.35770 0.00001 0.04197 -0.12556 -0.08360 -2.44130 D31 -1.34346 -0.00020 0.03994 -0.12322 -0.08327 -1.42672 D32 1.77973 -0.00002 0.04370 -0.13354 -0.08983 1.68990 D33 2.91906 -0.00016 0.03891 -0.11668 -0.07776 2.84130 D34 -0.24093 0.00002 0.04267 -0.12699 -0.08433 -0.32526 D35 2.85210 0.00043 -0.00040 0.04619 0.04579 2.89789 D36 -1.27698 0.00079 0.00116 0.04445 0.04560 -1.23138 D37 0.76971 0.00077 0.00115 0.04824 0.04940 0.81911 D38 -1.24751 -0.00032 -0.00265 0.04978 0.04714 -1.20037 D39 0.90660 0.00003 -0.00108 0.04803 0.04695 0.95355 D40 2.95329 0.00002 -0.00109 0.05183 0.05075 3.00403 D41 0.72623 0.00002 -0.00144 0.04718 0.04574 0.77197 D42 2.88033 0.00037 0.00013 0.04544 0.04556 2.92589 D43 -1.35616 0.00036 0.00012 0.04923 0.04935 -1.30681 D44 0.01062 -0.00016 -0.00053 -0.00538 -0.00591 0.00471 D45 -3.13027 -0.00025 -0.00033 -0.00654 -0.00687 -3.13714 D46 -3.13132 -0.00023 -0.00091 -0.00164 -0.00255 -3.13387 D47 0.01097 -0.00031 -0.00070 -0.00280 -0.00350 0.00747 D48 3.12752 0.00024 0.00068 0.00187 0.00255 3.13006 D49 0.00109 0.00009 -0.00242 0.01033 0.00791 0.00900 D50 -0.01364 0.00031 0.00114 -0.00272 -0.00158 -0.01522 D51 -3.14008 0.00017 -0.00196 0.00574 0.00378 -3.13629 D52 3.13816 0.00010 0.00022 0.00606 0.00628 -3.13874 D53 -0.00052 0.00001 0.00020 0.00082 0.00102 0.00050 D54 -0.00421 0.00019 -0.00000 0.00735 0.00734 0.00313 D55 3.14030 0.00010 -0.00003 0.00211 0.00208 -3.14081 D56 -2.95897 0.00004 -0.00698 0.02304 0.01606 -2.94292 D57 0.22618 0.00034 -0.00749 0.02497 0.01747 0.24365 D58 1.17244 -0.00039 -0.00761 0.01727 0.00966 1.18210 D59 -1.92559 -0.00008 -0.00813 0.01919 0.01107 -1.91452 D60 -0.86135 -0.00012 -0.00807 0.02249 0.01442 -0.84693 D61 2.32380 0.00019 -0.00859 0.02442 0.01583 2.33964 D62 3.08277 0.00024 -0.00304 0.03998 0.03694 3.11972 D63 -1.16585 0.00026 -0.00284 0.03697 0.03413 -1.13172 D64 -1.03938 0.00030 -0.00234 0.03918 0.03683 -1.00254 D65 0.99518 0.00032 -0.00214 0.03617 0.03402 1.02920 D66 1.00741 0.00006 -0.00270 0.03454 0.03184 1.03925 D67 3.04197 0.00008 -0.00250 0.03153 0.02903 3.07100 D68 -3.09515 0.00020 -0.00116 0.00511 0.00396 -3.09119 D69 0.00542 -0.00012 -0.00066 0.00300 0.00234 0.00776 Item Value Threshold Converged? Maximum Force 0.002183 0.002500 YES RMS Force 0.000474 0.001667 YES Maximum Displacement 0.231570 0.010000 NO RMS Displacement 0.055942 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410629 0.000000 3 C 1.388512 2.437784 0.000000 4 C 2.438111 1.389672 2.845549 0.000000 5 C 4.597470 4.589562 3.650201 3.628273 0.000000 6 C 4.681791 5.396294 3.311922 5.047990 2.589013 7 C 2.412286 2.806453 1.406642 2.474340 2.256808 8 C 2.764921 2.384501 2.431775 1.398639 2.255858 9 C 3.823022 4.220239 2.626612 3.651493 1.374473 10 C 5.969924 6.597971 4.632016 6.112341 3.127736 11 C 6.871602 7.702257 5.507304 7.398129 4.626552 12 N 6.892134 7.320073 5.599532 6.603222 3.112839 13 N 4.123404 3.719662 3.573148 2.523791 1.383076 14 O 7.953354 8.716523 6.626423 8.339676 5.438535 15 O 6.935363 7.922556 5.574561 7.787657 5.298275 16 H 1.087896 2.161239 2.146375 3.412843 5.631769 17 H 2.163881 1.087841 3.413937 2.145318 5.619031 18 H 2.152659 3.423408 1.088660 3.934105 4.216739 19 H 3.430330 2.164045 3.934029 1.088483 4.168129 20 H 5.676676 5.641435 4.693001 4.604665 1.080454 21 H 5.156157 5.894445 3.812143 5.565768 3.083657 22 H 4.317951 5.265519 2.942152 5.192765 3.425058 23 H 5.895611 6.431479 4.653677 5.913061 3.142027 24 H 7.748976 8.159237 6.465648 7.412550 3.915494 25 H 7.240686 7.730910 5.921677 7.060501 3.615011 26 H 4.874326 4.228128 4.493463 2.883527 2.129332 27 H 8.570124 9.428572 7.239339 9.140746 6.326304 6 7 8 9 10 6 C 0.000000 7 C 2.625987 0.000000 8 C 3.770705 1.423751 0.000000 9 C 1.506350 1.444386 2.310501 0.000000 10 C 1.535872 3.840559 4.779436 2.558037 0.000000 11 C 2.527209 5.011816 6.121814 3.879277 1.526908 12 N 2.483788 4.559984 5.207979 3.122746 1.478971 13 N 3.724375 2.253202 1.379804 2.257237 4.419049 14 O 3.718669 6.065120 7.058394 4.900728 2.382480 15 O 2.856477 5.322727 6.576036 4.348129 2.451177 16 H 5.414086 3.399792 3.852643 4.749823 6.713999 17 H 6.476004 3.894096 3.376141 5.306332 7.675374 18 H 3.131301 2.171991 3.427880 2.967960 4.450779 19 H 5.941782 3.461954 2.172609 4.479664 6.907616 20 H 2.995877 3.317263 3.275715 2.216682 3.080384 21 H 1.100753 3.210004 4.312992 2.169400 2.150217 22 H 1.094897 2.735089 4.081352 2.132668 2.145197 23 H 2.164311 3.840660 4.641096 2.718635 1.095892 24 H 3.368975 5.434453 6.029791 4.021213 2.058741 25 H 2.719033 4.953644 5.669725 3.533444 2.054292 26 H 4.647293 3.229478 2.129073 3.223435 5.196201 27 H 4.398256 6.805392 7.880975 5.692878 3.214345 11 12 13 14 15 11 C 0.000000 12 N 2.469977 0.000000 13 N 5.900994 4.480437 0.000000 14 O 1.356946 2.937333 6.707394 0.000000 15 O 1.212662 3.381640 6.531045 2.249690 0.000000 16 H 7.451182 7.741005 5.210202 8.546432 7.382476 17 H 8.760550 8.400766 4.644943 9.764383 8.957083 18 H 5.044213 5.580612 4.425172 6.212055 4.918215 19 H 8.266621 7.249223 2.862736 9.144929 8.730921 20 H 4.576595 2.579199 2.153423 5.216339 5.375030 21 H 2.819892 2.668945 4.226454 4.097131 2.841174 22 H 2.623351 3.402968 4.358766 3.853856 2.657037 23 H 2.135096 2.078120 4.278870 2.546997 3.183359 24 H 2.653237 1.019363 5.232928 2.614098 3.696160 25 H 2.658877 1.020925 4.984184 3.274188 3.271924 26 H 6.710242 5.057707 1.008312 7.421285 7.409582 27 H 1.878902 3.776373 7.600696 0.976597 2.274165 16 17 18 19 20 16 H 0.000000 17 H 2.476351 0.000000 18 H 2.474660 4.308494 0.000000 19 H 4.316307 2.488872 5.022581 0.000000 20 H 6.705793 6.651811 5.174044 5.015467 0.000000 21 H 5.840169 6.958209 3.553636 6.444694 3.365098 22 H 4.878381 6.303052 2.452877 6.184124 3.985565 23 H 6.658968 7.477523 4.583430 6.658076 3.136777 24 H 8.590473 9.231517 6.425271 8.014751 3.260060 25 H 8.051852 8.814240 5.820978 7.730784 3.103650 26 H 5.957798 5.015609 5.395540 2.836140 2.527881 27 H 9.080136 10.466163 6.707255 9.986895 6.132102 21 22 23 24 25 21 H 0.000000 22 H 1.740241 0.000000 23 H 3.056188 2.571968 0.000000 24 H 3.614790 4.173179 2.358587 0.000000 25 H 2.474135 3.629040 2.929483 1.635890 0.000000 26 H 5.107290 5.337974 5.001340 5.720314 5.573024 27 H 4.654423 4.388501 3.462769 3.450863 3.937338 26 27 26 H 0.000000 27 H 8.345188 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316200 -1.874031 0.067233 2 6 0 -4.250798 -0.839960 0.284249 3 6 0 -1.972149 -1.594650 -0.141184 4 6 0 -3.856117 0.492427 0.296906 5 6 0 -0.484384 1.738127 -0.197069 6 6 0 1.053274 -0.313289 -0.558023 7 6 0 -1.537251 -0.256960 -0.131625 8 6 0 -2.501035 0.767919 0.087028 9 6 0 -0.254907 0.386685 -0.297659 10 6 0 2.251626 0.275723 0.200871 11 6 0 3.448669 -0.671452 0.163495 12 7 0 2.621989 1.600348 -0.342777 13 7 0 -1.826376 1.970747 0.043442 14 8 0 4.415505 -0.277420 1.030253 15 8 0 3.586380 -1.633448 -0.561867 16 1 0 -3.658647 -2.906612 0.062304 17 1 0 -5.297376 -1.089786 0.444432 18 1 0 -1.264649 -2.404192 -0.312252 19 1 0 -4.575802 1.292125 0.462230 20 1 0 0.225607 2.550291 -0.257767 21 1 0 1.300394 -0.327922 -1.630578 22 1 0 0.958040 -1.367346 -0.277495 23 1 0 1.979174 0.431685 1.250835 24 1 0 3.404547 1.981306 0.187859 25 1 0 2.947999 1.488654 -1.303782 26 1 0 -2.244679 2.880046 0.165477 27 1 0 5.156669 -0.902204 0.911665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4328478 0.2935149 0.2533610 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.3279009098 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355355896 A.U. after 12 cycles Convg = 0.7549D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002977659 RMS 0.000427713 Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00048 0.00406 0.00653 0.01359 0.01677 Eigenvalues --- 0.01939 0.01950 0.01954 0.01958 0.01983 Eigenvalues --- 0.01984 0.02069 0.02163 0.02234 0.02408 Eigenvalues --- 0.02445 0.03561 0.03989 0.04158 0.04273 Eigenvalues --- 0.04417 0.05058 0.05356 0.05556 0.06991 Eigenvalues --- 0.09898 0.13056 0.14862 0.15704 0.15974 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16075 Eigenvalues --- 0.16336 0.17989 0.19245 0.21996 0.22358 Eigenvalues --- 0.22547 0.22843 0.23706 0.24201 0.24580 Eigenvalues --- 0.25004 0.26773 0.30364 0.32356 0.34265 Eigenvalues --- 0.34399 0.34616 0.35292 0.35663 0.38457 Eigenvalues --- 0.40478 0.42706 0.43333 0.43468 0.43891 Eigenvalues --- 0.43961 0.43996 0.44035 0.44050 0.44062 Eigenvalues --- 0.44172 0.44442 0.44963 0.46221 0.48340 Eigenvalues --- 0.52448 0.53701 0.55274 0.68335 0.98958 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.613 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.17304 -0.30404 0.13100 Cosine: 0.994 > 0.840 Length: 0.940 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04620481 RMS(Int)= 0.00059783 Iteration 2 RMS(Cart)= 0.00130352 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001607 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66570 -0.00032 -0.00012 -0.00068 -0.00081 2.66489 R2 2.62391 0.00047 0.00016 0.00105 0.00121 2.62512 R3 2.05582 -0.00080 0.00012 -0.00161 -0.00150 2.05433 R4 2.62610 0.00034 0.00017 0.00070 0.00087 2.62697 R5 2.05572 -0.00081 0.00012 -0.00163 -0.00151 2.05421 R6 2.65817 -0.00027 -0.00024 -0.00032 -0.00056 2.65760 R7 2.05727 -0.00087 0.00012 -0.00186 -0.00174 2.05553 R8 2.64305 0.00006 -0.00007 0.00012 0.00005 2.64310 R9 2.05694 -0.00081 0.00012 -0.00167 -0.00154 2.05539 R10 2.59738 -0.00018 -0.00077 0.00043 -0.00033 2.59704 R11 2.61364 -0.00002 0.00025 0.00021 0.00047 2.61411 R12 2.04176 -0.00037 0.00051 -0.00112 -0.00061 2.04115 R13 2.84659 -0.00087 -0.00090 -0.00087 -0.00177 2.84482 R14 2.90238 -0.00096 0.00052 -0.00352 -0.00301 2.89937 R15 2.08012 -0.00036 -0.00041 -0.00006 -0.00047 2.07965 R16 2.06906 0.00025 0.00039 0.00112 0.00151 2.07057 R17 2.69050 -0.00048 -0.00007 -0.00099 -0.00108 2.68941 R18 2.72949 -0.00047 -0.00009 -0.00088 -0.00098 2.72852 R19 2.60745 -0.00061 0.00016 -0.00113 -0.00098 2.60648 R20 2.88544 0.00121 0.00136 0.00196 0.00332 2.88876 R21 2.79485 -0.00162 -0.00074 -0.00346 -0.00420 2.79065 R22 2.07094 0.00014 0.00015 0.00018 0.00033 2.07127 R23 2.56426 0.00298 -0.00043 0.00645 0.00602 2.57028 R24 2.29160 -0.00099 0.00006 -0.00159 -0.00154 2.29006 R25 1.92632 -0.00018 -0.00007 -0.00014 -0.00020 1.92611 R26 1.92927 -0.00025 -0.00008 -0.00049 -0.00056 1.92871 R27 1.90543 -0.00054 -0.00001 -0.00087 -0.00087 1.90456 R28 1.84550 -0.00055 0.00086 -0.00121 -0.00035 1.84515 A1 2.11404 -0.00009 -0.00003 -0.00028 -0.00031 2.11373 A2 2.08051 0.00014 0.00005 0.00058 0.00063 2.08114 A3 2.08863 -0.00005 -0.00002 -0.00030 -0.00033 2.08830 A4 2.11305 0.00006 0.00013 0.00037 0.00049 2.11355 A5 2.08485 0.00003 -0.00006 0.00017 0.00011 2.08496 A6 2.08528 -0.00009 -0.00007 -0.00054 -0.00060 2.08467 A7 2.08243 -0.00022 -0.00019 -0.00084 -0.00104 2.08139 A8 2.09790 0.00009 0.00025 0.00018 0.00044 2.09834 A9 2.10285 0.00013 -0.00006 0.00066 0.00060 2.10345 A10 2.05178 0.00001 -0.00011 0.00013 0.00001 2.05179 A11 2.11531 -0.00005 0.00006 -0.00033 -0.00027 2.11505 A12 2.11609 0.00004 0.00005 0.00020 0.00026 2.11635 A13 1.91781 -0.00008 0.00039 -0.00043 -0.00012 1.91769 A14 2.24627 0.00006 0.00065 -0.00113 -0.00059 2.24568 A15 2.11875 0.00003 -0.00097 0.00213 0.00105 2.11981 A16 1.99762 -0.00024 -0.00043 0.00414 0.00371 2.00134 A17 1.94933 -0.00021 -0.00170 -0.00086 -0.00256 1.94678 A18 1.90448 0.00040 0.00093 -0.00026 0.00067 1.90515 A19 1.88745 0.00024 0.00090 0.00189 0.00280 1.89025 A20 1.88648 -0.00022 0.00008 -0.00525 -0.00517 1.88131 A21 1.83007 0.00004 0.00030 -0.00019 0.00011 1.83018 A22 2.06725 0.00049 0.00032 0.00163 0.00195 2.06920 A23 2.34267 -0.00059 -0.00033 -0.00217 -0.00248 2.34020 A24 1.87325 0.00010 0.00001 0.00055 0.00053 1.87379 A25 2.13780 -0.00024 -0.00010 -0.00099 -0.00110 2.13670 A26 2.27861 0.00014 0.00002 0.00097 0.00100 2.27961 A27 1.86678 0.00010 0.00009 0.00002 0.00010 1.86687 A28 2.23260 0.00068 -0.00002 0.00482 0.00481 2.23740 A29 1.85617 -0.00007 -0.00002 -0.00017 -0.00018 1.85598 A30 2.19421 -0.00061 0.00004 -0.00458 -0.00453 2.18968 A31 1.94088 -0.00023 -0.00060 -0.00325 -0.00385 1.93702 A32 1.93611 -0.00006 0.00124 0.00350 0.00473 1.94084 A33 1.91135 0.00004 -0.00008 -0.00018 -0.00027 1.91107 A34 1.92865 0.00035 0.00075 -0.00103 -0.00027 1.92838 A35 1.88245 -0.00009 -0.00128 -0.00021 -0.00150 1.88095 A36 1.86186 0.00000 -0.00008 0.00127 0.00119 1.86305 A37 1.94208 -0.00093 -0.00021 -0.00376 -0.00398 1.93811 A38 2.20902 0.00058 -0.00050 0.00286 0.00235 2.21136 A39 2.13119 0.00034 0.00073 0.00061 0.00133 2.13252 A40 1.91306 -0.00020 -0.00062 0.00006 -0.00057 1.91249 A41 1.90497 0.00016 0.00113 0.00044 0.00157 1.90654 A42 1.86058 0.00009 -0.00055 0.00245 0.00190 1.86248 A43 1.91060 -0.00005 -0.00046 0.00029 -0.00017 1.91043 A44 2.18371 -0.00004 0.00026 -0.00064 -0.00039 2.18332 A45 2.18887 0.00009 0.00021 0.00036 0.00056 2.18943 A46 1.85189 0.00009 0.00106 -0.00092 0.00014 1.85202 D1 -0.00039 0.00001 -0.00031 -0.00017 -0.00048 -0.00087 D2 3.14137 -0.00001 0.00012 -0.00257 -0.00245 3.13892 D3 -3.14032 0.00004 -0.00029 0.00205 0.00176 -3.13856 D4 0.00144 0.00002 0.00014 -0.00035 -0.00021 0.00123 D5 0.00304 -0.00003 -0.00036 0.00031 -0.00005 0.00300 D6 -3.13614 0.00003 -0.00069 0.00184 0.00115 -3.13499 D7 -3.14022 -0.00006 -0.00038 -0.00192 -0.00229 3.14067 D8 0.00379 -0.00000 -0.00071 -0.00039 -0.00110 0.00269 D9 -0.00011 -0.00000 0.00009 -0.00062 -0.00053 -0.00064 D10 3.13949 0.00002 0.00065 -0.00079 -0.00014 3.13935 D11 3.14131 0.00002 -0.00033 0.00177 0.00144 -3.14043 D12 -0.00228 0.00004 0.00022 0.00161 0.00183 -0.00044 D13 -0.00506 0.00005 0.00119 0.00034 0.00152 -0.00353 D14 3.13252 0.00021 0.00097 0.00373 0.00470 3.13722 D15 3.13412 -0.00001 0.00152 -0.00120 0.00032 3.13444 D16 -0.01149 0.00015 0.00130 0.00219 0.00350 -0.00799 D17 -0.00210 0.00003 0.00080 0.00131 0.00210 0.00001 D18 3.13982 0.00005 0.00074 -0.00103 -0.00029 3.13952 D19 3.14149 -0.00000 0.00024 0.00148 0.00171 -3.13998 D20 0.00022 0.00003 0.00019 -0.00087 -0.00069 -0.00046 D21 3.13790 -0.00028 0.00177 -0.01113 -0.00932 3.12858 D22 0.01743 -0.00048 -0.00009 -0.01478 -0.01486 0.00257 D23 -0.03190 0.00024 0.00415 0.01226 0.01643 -0.01547 D24 3.13082 0.00004 0.00229 0.00861 0.01088 -3.14148 D25 -0.01324 0.00037 -0.00071 0.01411 0.01340 0.00016 D26 3.13069 0.00025 0.00021 0.00989 0.01010 3.14079 D27 -3.12905 -0.00010 -0.00292 -0.00721 -0.01013 -3.13918 D28 0.01488 -0.00022 -0.00200 -0.01143 -0.01343 0.00145 D29 0.72526 -0.00017 0.02305 -0.09841 -0.07537 0.64989 D30 -2.44130 0.00008 0.02526 -0.09401 -0.06876 -2.51006 D31 -1.42672 -0.00014 0.02349 -0.10346 -0.07996 -1.50668 D32 1.68990 0.00010 0.02571 -0.09906 -0.07334 1.61656 D33 2.84130 -0.00032 0.02354 -0.10257 -0.07903 2.76227 D34 -0.32526 -0.00007 0.02575 -0.09818 -0.07242 -0.39768 D35 2.89789 0.00008 0.00750 0.02039 0.02788 2.92577 D36 -1.23138 0.00032 0.00892 0.01924 0.02816 -1.20322 D37 0.81911 0.00031 0.00951 0.02279 0.03230 0.85140 D38 -1.20037 -0.00017 0.00570 0.02373 0.02943 -1.17094 D39 0.95355 0.00007 0.00712 0.02258 0.02971 0.98326 D40 3.00403 0.00005 0.00772 0.02613 0.03385 3.03788 D41 0.77197 -0.00011 0.00653 0.02184 0.02838 0.80035 D42 2.92589 0.00013 0.00796 0.02070 0.02865 2.95454 D43 -1.30681 0.00011 0.00855 0.02424 0.03279 -1.27402 D44 0.00471 -0.00005 -0.00145 -0.00118 -0.00262 0.00209 D45 -3.13714 -0.00007 -0.00141 0.00068 -0.00072 -3.13785 D46 -3.13387 -0.00017 -0.00128 -0.00372 -0.00500 -3.13887 D47 0.00747 -0.00019 -0.00124 -0.00186 -0.00310 0.00437 D48 3.13006 0.00026 0.00103 0.00701 0.00804 3.13810 D49 0.00900 0.00004 -0.00081 0.00332 0.00254 0.01154 D50 -0.01522 0.00041 0.00082 0.01014 0.01096 -0.00426 D51 -3.13629 0.00019 -0.00101 0.00645 0.00547 -3.13082 D52 -3.13874 -0.00013 0.00125 -0.00513 -0.00388 3.14056 D53 0.00050 -0.00000 0.00033 -0.00090 -0.00057 -0.00007 D54 0.00313 -0.00010 0.00121 -0.00720 -0.00600 -0.00286 D55 -3.14081 0.00002 0.00029 -0.00297 -0.00269 3.13969 D56 -2.94292 -0.00013 -0.00380 0.01621 0.01240 -2.93052 D57 0.24365 0.00020 -0.00414 0.02356 0.01941 0.26306 D58 1.18210 -0.00013 -0.00551 0.01475 0.00924 1.19134 D59 -1.91452 0.00020 -0.00585 0.02210 0.01626 -1.89826 D60 -0.84693 -0.00027 -0.00508 0.01391 0.00883 -0.83810 D61 2.33964 0.00006 -0.00542 0.02126 0.01585 2.35548 D62 3.11972 0.00008 0.00377 0.01789 0.02166 3.14138 D63 -1.13172 0.00017 0.00341 0.02111 0.02452 -1.10720 D64 -1.00254 -0.00001 0.00440 0.01546 0.01986 -0.98268 D65 1.02920 0.00008 0.00404 0.01868 0.02273 1.05193 D66 1.03925 0.00007 0.00323 0.01539 0.01861 1.05787 D67 3.07100 0.00016 0.00287 0.01861 0.02148 3.09248 D68 -3.09119 0.00017 -0.00043 0.00561 0.00518 -3.08601 D69 0.00776 -0.00013 -0.00014 -0.00128 -0.00142 0.00634 Item Value Threshold Converged? Maximum Force 0.002978 0.002500 NO RMS Force 0.000428 0.001667 YES Maximum Displacement 0.200189 0.010000 NO RMS Displacement 0.046186 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410202 0.000000 3 C 1.389153 2.437755 0.000000 4 C 2.438480 1.390134 2.845911 0.000000 5 C 4.596964 4.589169 3.648865 3.628224 0.000000 6 C 4.673589 5.389386 3.302699 5.043709 2.591030 7 C 2.411846 2.805081 1.406344 2.473115 2.256096 8 C 2.765794 2.384926 2.432436 1.398667 2.255507 9 C 3.821650 4.218774 2.624486 3.650684 1.374296 10 C 5.997910 6.622983 4.655758 6.130852 3.112210 11 C 6.907490 7.734441 5.537162 7.421942 4.614226 12 N 6.888924 7.314694 5.594980 6.595282 3.093280 13 N 4.123619 3.719881 3.572813 2.523929 1.383327 14 O 8.010013 8.768675 6.672264 8.378185 5.420284 15 O 6.961396 7.944749 5.596949 7.803781 5.292101 16 H 1.087104 2.160596 2.146097 3.412702 5.630278 17 H 2.162907 1.087042 3.413360 2.144702 5.617855 18 H 2.152737 3.422665 1.087740 3.933551 4.214222 19 H 3.429667 2.163620 3.933575 1.087667 4.168525 20 H 5.675818 5.641127 4.690984 4.604916 1.080130 21 H 5.094470 5.844765 3.750973 5.534447 3.112276 22 H 4.327220 5.270761 2.952382 5.195003 3.418265 23 H 5.966482 6.499087 4.714822 5.967988 3.125723 24 H 7.770270 8.180662 6.481070 7.429789 3.903753 25 H 7.191330 7.677534 5.876737 7.008320 3.581993 26 H 4.874838 4.229052 4.493139 2.884266 2.128962 27 H 8.629747 9.482930 7.287535 9.180421 6.310105 6 7 8 9 10 6 C 0.000000 7 C 2.621639 0.000000 8 C 3.767944 1.423177 0.000000 9 C 1.505413 1.443870 2.310076 0.000000 10 C 1.534280 3.856774 4.791722 2.558960 0.000000 11 C 2.524004 5.031322 6.137698 3.881661 1.528666 12 N 2.484681 4.552974 5.198014 3.112128 1.476748 13 N 3.724693 2.252406 1.379288 2.257200 4.418274 14 O 3.715749 6.094078 7.083395 4.904556 2.383294 15 O 2.856809 5.337734 6.587332 4.351599 2.453508 16 H 5.404065 3.398617 3.852728 4.747437 6.744548 17 H 6.468161 3.891936 3.375548 5.304069 7.701892 18 H 3.120013 2.171325 3.427509 2.964931 4.475093 19 H 5.938281 3.460248 2.172107 4.478893 6.923865 20 H 2.999353 3.316153 3.275361 2.215925 3.049118 21 H 1.100504 3.176136 4.293499 2.166568 2.150732 22 H 1.095696 2.741158 4.082470 2.132930 2.140531 23 H 2.162843 3.886657 4.682516 2.732961 1.096066 24 H 3.368625 5.445339 6.040689 4.020883 2.056306 25 H 2.710880 4.910737 5.621894 3.499691 2.053198 26 H 4.647767 3.228337 2.128503 3.222864 5.192011 27 H 4.396858 6.835492 7.906765 5.697920 3.215688 11 12 13 14 15 11 C 0.000000 12 N 2.469387 0.000000 13 N 5.902630 4.465716 0.000000 14 O 1.360132 2.940263 6.710365 0.000000 15 O 1.211850 3.375513 6.532586 2.252650 0.000000 16 H 7.491607 7.738652 5.209596 8.611386 7.411975 17 H 8.795475 8.395263 4.644318 9.822249 8.980749 18 H 5.076159 5.577280 4.423715 6.260266 4.943853 19 H 8.288058 7.240414 2.863274 9.180446 8.744791 20 H 4.549038 2.551983 2.154003 5.174580 5.358697 21 H 2.803487 2.686943 4.234365 4.089035 2.813250 22 H 2.625035 3.403203 4.354978 3.847736 2.678822 23 H 2.135637 2.077219 4.293375 2.541365 3.187724 24 H 2.642932 1.019255 5.234302 2.607909 3.676704 25 H 2.669074 1.020628 4.941427 3.296783 3.271692 26 H 6.708295 5.041066 1.007850 7.418987 7.408042 27 H 1.881621 3.776441 7.604303 0.976410 2.278300 16 17 18 19 20 16 H 0.000000 17 H 2.475847 0.000000 18 H 2.474548 4.307458 0.000000 19 H 4.315228 2.487697 5.021208 0.000000 20 H 6.703842 6.650845 5.170523 5.016650 0.000000 21 H 5.768752 6.904859 3.480677 6.420610 3.414568 22 H 4.888812 6.307881 2.468325 6.184307 3.975325 23 H 6.734750 7.549246 4.642413 6.708956 3.088840 24 H 8.613397 9.254999 6.438685 8.031931 3.232036 25 H 8.001954 8.757925 5.781129 7.677859 3.080811 26 H 5.957592 5.015904 5.393936 2.837967 2.528286 27 H 9.149381 10.526809 6.759002 10.023342 6.093425 21 22 23 24 25 21 H 0.000000 22 H 1.740751 0.000000 23 H 3.057752 2.553471 0.000000 24 H 3.623773 4.168792 2.364082 0.000000 25 H 2.481635 3.632802 2.929586 1.636724 0.000000 26 H 5.121305 5.332301 5.009535 5.719457 5.530080 27 H 4.642249 4.389419 3.459251 3.437601 3.957930 26 27 26 H 0.000000 27 H 8.343278 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338660 -1.863309 0.060931 2 6 0 -4.268920 -0.820828 0.252027 3 6 0 -1.987813 -1.595367 -0.121192 4 6 0 -3.864294 0.509049 0.265408 5 6 0 -0.471629 1.723375 -0.157960 6 6 0 1.047183 -0.348250 -0.497106 7 6 0 -1.544325 -0.260824 -0.110539 8 6 0 -2.502889 0.773089 0.083396 9 6 0 -0.254100 0.370149 -0.258707 10 6 0 2.261885 0.279043 0.199327 11 6 0 3.463410 -0.665216 0.160143 12 7 0 2.608715 1.582127 -0.402725 13 7 0 -1.817397 1.969418 0.046896 14 8 0 4.448755 -0.236748 0.994092 15 8 0 3.593006 -1.643640 -0.543043 16 1 0 -3.688645 -2.892504 0.052998 17 1 0 -5.320166 -1.060915 0.389509 18 1 0 -1.283602 -2.410269 -0.273513 19 1 0 -4.580885 1.314301 0.410616 20 1 0 0.245992 2.528500 -0.216888 21 1 0 1.270665 -0.433751 -1.571282 22 1 0 0.956756 -1.382121 -0.145705 23 1 0 2.021571 0.471171 1.251324 24 1 0 3.416811 1.976017 0.077600 25 1 0 2.885420 1.440413 -1.374853 26 1 0 -2.229790 2.882835 0.153490 27 1 0 5.193473 -0.856850 0.874743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4532022 0.2920245 0.2521308 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.2613735182 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355466001 A.U. after 12 cycles Convg = 0.3832D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000918438 RMS 0.000170696 Step number 15 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00406 0.00605 0.01355 0.01573 Eigenvalues --- 0.01932 0.01943 0.01950 0.01957 0.01982 Eigenvalues --- 0.01984 0.02054 0.02149 0.02193 0.02437 Eigenvalues --- 0.02516 0.03890 0.03993 0.04159 0.04185 Eigenvalues --- 0.04420 0.04998 0.05242 0.05555 0.07014 Eigenvalues --- 0.09916 0.12961 0.14604 0.15774 0.15899 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16072 Eigenvalues --- 0.16342 0.17976 0.19180 0.21954 0.22150 Eigenvalues --- 0.22365 0.22548 0.23734 0.24011 0.24265 Eigenvalues --- 0.24948 0.27002 0.30227 0.31946 0.34190 Eigenvalues --- 0.34382 0.34614 0.34877 0.35569 0.38370 Eigenvalues --- 0.40482 0.42178 0.42983 0.43489 0.43742 Eigenvalues --- 0.43966 0.43989 0.44035 0.44051 0.44062 Eigenvalues --- 0.44127 0.44432 0.44640 0.45936 0.47836 Eigenvalues --- 0.52360 0.53634 0.55248 0.68673 0.98975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04007 0.11622 -0.12746 -0.38893 0.73595 DIIS coeff's: -0.48619 0.11035 Cosine: 0.614 > 0.500 Length: 1.105 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01607406 RMS(Int)= 0.00007374 Iteration 2 RMS(Cart)= 0.00012834 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001625 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66489 -0.00009 -0.00028 -0.00014 -0.00041 2.66448 R2 2.62512 0.00011 0.00053 0.00001 0.00054 2.62566 R3 2.05433 -0.00026 -0.00044 -0.00022 -0.00066 2.05367 R4 2.62697 0.00007 0.00048 -0.00012 0.00036 2.62734 R5 2.05421 -0.00026 -0.00043 -0.00021 -0.00064 2.05357 R6 2.65760 -0.00015 -0.00046 -0.00011 -0.00057 2.65704 R7 2.05553 -0.00028 -0.00045 -0.00029 -0.00075 2.05479 R8 2.64310 0.00003 -0.00002 0.00004 0.00002 2.64312 R9 2.05539 -0.00026 -0.00043 -0.00025 -0.00068 2.05472 R10 2.59704 -0.00010 -0.00072 -0.00000 -0.00073 2.59632 R11 2.61411 0.00004 0.00019 0.00020 0.00039 2.61450 R12 2.04115 -0.00019 0.00018 -0.00034 -0.00016 2.04099 R13 2.84482 -0.00025 -0.00152 0.00005 -0.00148 2.84334 R14 2.89937 -0.00031 0.00091 -0.00174 -0.00083 2.89854 R15 2.07965 -0.00013 -0.00081 0.00010 -0.00070 2.07895 R16 2.07057 -0.00000 0.00038 -0.00000 0.00038 2.07095 R17 2.68941 -0.00019 -0.00039 -0.00022 -0.00062 2.68880 R18 2.72852 0.00007 -0.00046 0.00059 0.00012 2.72864 R19 2.60648 -0.00021 -0.00027 -0.00012 -0.00038 2.60610 R20 2.88876 0.00064 0.00233 0.00101 0.00335 2.89211 R21 2.79065 -0.00066 -0.00260 -0.00098 -0.00358 2.78707 R22 2.07127 0.00007 0.00014 0.00026 0.00040 2.07166 R23 2.57028 0.00092 0.00449 -0.00123 0.00326 2.57353 R24 2.29006 -0.00053 -0.00096 -0.00009 -0.00105 2.28902 R25 1.92611 -0.00011 -0.00025 -0.00011 -0.00037 1.92575 R26 1.92871 -0.00006 -0.00026 -0.00003 -0.00030 1.92841 R27 1.90456 -0.00015 -0.00033 -0.00002 -0.00035 1.90421 R28 1.84515 -0.00039 0.00061 -0.00063 -0.00002 1.84513 A1 2.11373 -0.00004 -0.00006 -0.00013 -0.00020 2.11353 A2 2.08114 0.00006 0.00029 0.00014 0.00043 2.08157 A3 2.08830 -0.00002 -0.00023 0.00000 -0.00022 2.08808 A4 2.11355 0.00004 0.00020 0.00021 0.00041 2.11396 A5 2.08496 0.00003 0.00005 0.00014 0.00019 2.08515 A6 2.08467 -0.00007 -0.00024 -0.00035 -0.00060 2.08408 A7 2.08139 -0.00009 -0.00048 -0.00018 -0.00067 2.08072 A8 2.09834 0.00005 0.00039 0.00003 0.00041 2.09875 A9 2.10345 0.00004 0.00010 0.00015 0.00025 2.10370 A10 2.05179 -0.00001 -0.00015 0.00001 -0.00014 2.05165 A11 2.11505 -0.00004 0.00000 -0.00036 -0.00035 2.11469 A12 2.11635 0.00006 0.00014 0.00035 0.00049 2.11684 A13 1.91769 -0.00005 0.00032 -0.00019 0.00011 1.91780 A14 2.24568 0.00011 0.00105 0.00027 0.00133 2.24701 A15 2.11981 -0.00007 -0.00135 -0.00009 -0.00144 2.11837 A16 2.00134 0.00012 -0.00151 0.00209 0.00061 2.00195 A17 1.94678 -0.00005 -0.00193 -0.00010 -0.00198 1.94480 A18 1.90515 -0.00001 0.00124 0.00011 0.00133 1.90647 A19 1.89025 -0.00009 0.00060 -0.00083 -0.00016 1.89009 A20 1.88131 0.00000 0.00079 -0.00089 -0.00012 1.88118 A21 1.83018 0.00002 0.00102 -0.00065 0.00036 1.83055 A22 2.06920 0.00021 0.00084 0.00041 0.00125 2.07046 A23 2.34020 -0.00024 -0.00097 -0.00059 -0.00154 2.33866 A24 1.87379 0.00004 0.00013 0.00018 0.00029 1.87407 A25 2.13670 -0.00010 -0.00033 -0.00032 -0.00066 2.13605 A26 2.27961 0.00010 0.00020 0.00052 0.00072 2.28033 A27 1.86687 0.00001 0.00013 -0.00019 -0.00006 1.86681 A28 2.23740 0.00053 0.00004 0.00250 0.00259 2.23999 A29 1.85598 -0.00005 -0.00012 -0.00014 -0.00024 1.85574 A30 2.18968 -0.00048 0.00000 -0.00232 -0.00227 2.18741 A31 1.93702 -0.00003 -0.00097 -0.00050 -0.00147 1.93555 A32 1.94084 -0.00004 0.00139 0.00010 0.00150 1.94234 A33 1.91107 -0.00004 -0.00006 -0.00110 -0.00117 1.90990 A34 1.92838 0.00009 0.00139 0.00032 0.00172 1.93010 A35 1.88095 -0.00005 -0.00265 0.00033 -0.00232 1.87864 A36 1.86305 0.00007 0.00082 0.00090 0.00170 1.86475 A37 1.93811 -0.00033 -0.00224 -0.00019 -0.00244 1.93567 A38 2.21136 0.00037 0.00101 0.00114 0.00215 2.21351 A39 2.13252 -0.00004 0.00118 -0.00097 0.00020 2.13272 A40 1.91249 0.00009 -0.00036 0.00123 0.00087 1.91337 A41 1.90654 0.00010 0.00241 -0.00064 0.00177 1.90831 A42 1.86248 -0.00004 -0.00027 0.00056 0.00029 1.86278 A43 1.91043 0.00005 -0.00046 0.00036 -0.00010 1.91033 A44 2.18332 -0.00007 0.00011 -0.00041 -0.00030 2.18301 A45 2.18943 0.00002 0.00035 0.00006 0.00040 2.18984 A46 1.85202 0.00004 0.00131 -0.00079 0.00052 1.85255 D1 -0.00087 0.00001 -0.00067 0.00090 0.00023 -0.00064 D2 3.13892 0.00005 -0.00004 0.00230 0.00225 3.14117 D3 -3.13856 -0.00004 -0.00086 -0.00090 -0.00176 -3.14032 D4 0.00123 0.00001 -0.00023 0.00050 0.00027 0.00150 D5 0.00300 -0.00004 -0.00065 -0.00141 -0.00206 0.00094 D6 -3.13499 -0.00004 -0.00210 0.00007 -0.00203 -3.13701 D7 3.14067 0.00001 -0.00046 0.00039 -0.00007 3.14060 D8 0.00269 0.00001 -0.00191 0.00187 -0.00003 0.00265 D9 -0.00064 0.00003 0.00040 0.00051 0.00091 0.00027 D10 3.13935 0.00006 0.00109 0.00195 0.00304 -3.14080 D11 -3.14043 -0.00002 -0.00022 -0.00089 -0.00111 -3.14154 D12 -0.00044 0.00001 0.00046 0.00055 0.00101 0.00057 D13 -0.00353 0.00004 0.00214 0.00053 0.00266 -0.00087 D14 3.13722 0.00001 0.00050 0.00175 0.00226 3.13948 D15 3.13444 0.00004 0.00359 -0.00096 0.00263 3.13707 D16 -0.00799 0.00001 0.00196 0.00027 0.00223 -0.00576 D17 0.00001 -0.00003 0.00118 -0.00141 -0.00024 -0.00023 D18 3.13952 0.00010 0.00062 0.00433 0.00494 -3.13872 D19 -3.13998 -0.00006 0.00050 -0.00285 -0.00236 3.14084 D20 -0.00046 0.00007 -0.00007 0.00289 0.00282 0.00236 D21 3.12858 0.00019 0.00524 0.00347 0.00878 3.13736 D22 0.00257 0.00016 0.00111 0.00100 0.00211 0.00467 D23 -0.01547 0.00008 0.00628 0.00417 0.01053 -0.00494 D24 -3.14148 0.00005 0.00215 0.00170 0.00385 -3.13763 D25 0.00016 -0.00022 -0.00166 -0.00399 -0.00564 -0.00548 D26 3.14079 -0.00015 -0.00052 -0.00272 -0.00325 3.13754 D27 -3.13918 -0.00012 -0.00266 -0.00463 -0.00724 3.13676 D28 0.00145 -0.00005 -0.00152 -0.00336 -0.00485 -0.00340 D29 0.64989 -0.00010 0.02621 -0.00941 0.01679 0.66668 D30 -2.51006 -0.00006 0.03116 -0.00646 0.02467 -2.48538 D31 -1.50668 -0.00003 0.02797 -0.00984 0.01815 -1.48853 D32 1.61656 0.00001 0.03291 -0.00690 0.02603 1.64259 D33 2.76227 -0.00002 0.02709 -0.00906 0.01804 2.78030 D34 -0.39768 0.00002 0.03203 -0.00611 0.02592 -0.37176 D35 2.92577 -0.00001 0.00554 -0.00170 0.00386 2.92963 D36 -1.20322 0.00006 0.00765 -0.00157 0.00609 -1.19713 D37 0.85140 0.00010 0.00944 -0.00109 0.00836 0.85976 D38 -1.17094 -0.00006 0.00252 -0.00096 0.00156 -1.16938 D39 0.98326 0.00001 0.00463 -0.00083 0.00379 0.98705 D40 3.03788 0.00005 0.00642 -0.00035 0.00606 3.04394 D41 0.80035 -0.00008 0.00440 -0.00256 0.00184 0.80219 D42 2.95454 -0.00001 0.00651 -0.00243 0.00407 2.95862 D43 -1.27402 0.00003 0.00830 -0.00195 0.00634 -1.26768 D44 0.00209 -0.00001 -0.00247 0.00091 -0.00156 0.00053 D45 -3.13785 -0.00011 -0.00202 -0.00365 -0.00567 3.13967 D46 -3.13887 0.00002 -0.00124 -0.00002 -0.00125 -3.14013 D47 0.00437 -0.00008 -0.00079 -0.00457 -0.00536 -0.00099 D48 3.13810 -0.00001 0.00132 0.00109 0.00240 3.14050 D49 0.01154 -0.00005 -0.00278 -0.00135 -0.00407 0.00747 D50 -0.00426 -0.00005 -0.00018 0.00222 0.00203 -0.00223 D51 -3.13082 -0.00009 -0.00429 -0.00023 -0.00444 -3.13526 D52 3.14056 0.00007 0.00199 0.00020 0.00218 -3.14045 D53 -0.00007 -0.00000 0.00084 -0.00107 -0.00023 -0.00030 D54 -0.00286 0.00018 0.00149 0.00527 0.00675 0.00389 D55 3.13969 0.00011 0.00034 0.00399 0.00434 -3.13915 D56 -2.93052 -0.00004 -0.00508 -0.00030 -0.00538 -2.93590 D57 0.26306 0.00005 -0.00383 0.00025 -0.00358 0.25948 D58 1.19134 -0.00004 -0.00721 -0.00030 -0.00749 1.18385 D59 -1.89826 0.00005 -0.00595 0.00025 -0.00569 -1.90395 D60 -0.83810 -0.00014 -0.00738 -0.00174 -0.00913 -0.84723 D61 2.35548 -0.00005 -0.00612 -0.00119 -0.00732 2.34816 D62 3.14138 0.00001 -0.00034 0.00686 0.00652 -3.13529 D63 -1.10720 0.00007 0.00053 0.00786 0.00839 -1.09881 D64 -0.98268 0.00000 0.00040 0.00651 0.00692 -0.97576 D65 1.05193 0.00006 0.00127 0.00752 0.00879 1.06072 D66 1.05787 0.00003 -0.00153 0.00759 0.00605 1.06391 D67 3.09248 0.00009 -0.00066 0.00859 0.00792 3.10040 D68 -3.08601 0.00006 -0.00022 0.00128 0.00106 -3.08494 D69 0.00634 -0.00001 -0.00140 0.00084 -0.00057 0.00577 Item Value Threshold Converged? Maximum Force 0.000918 0.002500 YES RMS Force 0.000171 0.001667 YES Maximum Displacement 0.060358 0.010000 NO RMS Displacement 0.016081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409983 0.000000 3 C 1.389439 2.437674 0.000000 4 C 2.438739 1.390327 2.846189 0.000000 5 C 4.596482 4.588831 3.647879 3.628343 0.000000 6 C 4.669125 5.385565 3.297756 5.041457 2.591600 7 C 2.411362 2.804048 1.406044 2.472392 2.255643 8 C 2.766211 2.385002 2.432805 1.398679 2.255431 9 C 3.820967 4.218041 2.623414 3.650509 1.373912 10 C 5.982712 6.611051 4.640342 6.124029 3.119395 11 C 6.890685 7.721686 5.520788 7.415371 4.621604 12 N 6.881423 7.308548 5.586993 6.591382 3.093698 13 N 4.123707 3.719987 3.572561 2.524173 1.383533 14 O 7.989521 8.753162 6.653047 8.370564 5.430903 15 O 6.950345 7.936275 5.586466 7.799638 5.296451 16 H 1.086756 2.160377 2.145930 3.412760 5.629300 17 H 2.162546 1.086702 3.413123 2.144229 5.617163 18 H 2.152918 3.422381 1.087346 3.933446 4.212423 19 H 3.429346 2.163284 3.933498 1.087309 4.169330 20 H 5.675295 5.640485 4.690160 4.604477 1.080045 21 H 5.105050 5.852482 3.761426 5.539132 3.104828 22 H 4.314330 5.260376 2.938757 5.188553 3.421278 23 H 5.937708 6.476998 4.686565 5.956071 3.144099 24 H 7.759273 8.172979 6.469756 7.426881 3.911375 25 H 7.189206 7.673532 5.873919 7.002298 3.567539 26 H 4.875299 4.229785 4.493044 2.885032 2.128831 27 H 8.610922 9.468768 7.270288 9.173837 6.320022 6 7 8 9 10 6 C 0.000000 7 C 2.619462 0.000000 8 C 3.766487 1.422851 0.000000 9 C 1.504631 1.443936 2.310110 0.000000 10 C 1.533840 3.849019 4.787621 2.558431 0.000000 11 C 2.523822 5.024391 6.134452 3.882067 1.530438 12 N 2.484038 4.548170 5.194783 3.108914 1.474851 13 N 3.724595 2.251930 1.379087 2.257144 4.420212 14 O 3.716537 6.086369 7.080153 4.906237 2.384184 15 O 2.857957 5.334088 6.585602 4.352319 2.455958 16 H 5.398662 3.397810 3.852802 4.746232 6.726271 17 H 6.463950 3.890572 3.375091 5.302987 7.688853 18 H 3.113808 2.170879 3.427364 2.963179 4.455753 19 H 5.936697 3.459491 2.172113 4.479018 6.919230 20 H 3.002320 3.315883 3.274760 2.216189 3.066901 21 H 1.100131 3.182083 4.296110 2.164187 2.149952 22 H 1.095898 2.735037 4.078550 2.133364 2.140202 23 H 2.161752 3.872874 4.676413 2.734981 1.096277 24 H 3.368002 5.440484 6.039594 4.020476 2.055089 25 H 2.708053 4.905357 5.614309 3.489947 2.052635 26 H 4.647707 3.227765 2.128372 3.222501 5.195233 27 H 4.398622 6.829305 7.904433 5.700226 3.217318 11 12 13 14 15 11 C 0.000000 12 N 2.470780 0.000000 13 N 5.905670 4.464971 0.000000 14 O 1.361856 2.936866 6.715071 0.000000 15 O 1.211297 3.379769 6.534738 2.253836 0.000000 16 H 7.470486 7.729709 5.209321 8.585180 7.397677 17 H 8.781213 8.388605 4.643994 9.804524 8.971122 18 H 5.054506 5.567477 4.422809 6.234982 4.929683 19 H 8.283771 7.238020 2.864167 9.175622 8.742056 20 H 4.565890 2.558415 2.153267 5.197846 5.368545 21 H 2.801665 2.688421 4.232445 4.087455 2.813696 22 H 2.624630 3.402483 4.354862 3.850013 2.679268 23 H 2.135605 2.077005 4.300349 2.542797 3.186479 24 H 2.641909 1.019062 5.238849 2.601014 3.677100 25 H 2.675717 1.020471 4.930622 3.299277 3.282758 26 H 6.712828 5.041033 1.007662 7.425688 7.410979 27 H 1.883464 3.774632 7.609107 0.976401 2.280406 16 17 18 19 20 16 H 0.000000 17 H 2.475874 0.000000 18 H 2.474643 4.307198 0.000000 19 H 4.314708 2.486646 5.020749 0.000000 20 H 6.702876 6.649781 5.169054 5.016809 0.000000 21 H 5.780825 6.912978 3.493718 6.424323 3.402176 22 H 4.873710 6.296719 2.450412 6.178997 3.982876 23 H 6.700133 7.525056 4.607377 6.701215 3.127268 24 H 8.599313 9.246348 6.423572 8.031688 3.250977 25 H 8.001021 8.754195 5.779833 7.671573 3.061388 26 H 5.957762 5.016308 5.393096 2.839805 2.526796 27 H 9.124768 10.510363 6.735960 10.019256 6.114330 21 22 23 24 25 21 H 0.000000 22 H 1.740860 0.000000 23 H 3.056818 2.549710 0.000000 24 H 3.623195 4.167603 2.366810 0.000000 25 H 2.480575 3.632592 2.930133 1.636623 0.000000 26 H 5.118336 5.332556 5.019680 5.726019 5.518184 27 H 4.641737 4.392942 3.460156 3.431374 3.963135 26 27 26 H 0.000000 27 H 8.349806 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325847 -1.869631 0.067357 2 6 0 -4.260466 -0.831544 0.259486 3 6 0 -1.976733 -1.595051 -0.119824 4 6 0 -3.862906 0.500699 0.268727 5 6 0 -0.477812 1.730236 -0.172005 6 6 0 1.046937 -0.337922 -0.510016 7 6 0 -1.541428 -0.258095 -0.115579 8 6 0 -2.503703 0.771549 0.080286 9 6 0 -0.254815 0.378271 -0.272479 10 6 0 2.256709 0.277245 0.204606 11 6 0 3.458805 -0.668700 0.155681 12 7 0 2.606464 1.590371 -0.368593 13 7 0 -1.823163 1.970465 0.043594 14 8 0 4.441889 -0.249278 0.999650 15 8 0 3.592205 -1.636779 -0.560047 16 1 0 -3.669942 -2.900470 0.064403 17 1 0 -5.309451 -1.076383 0.403032 18 1 0 -1.268488 -2.406131 -0.271014 19 1 0 -4.582944 1.301722 0.417554 20 1 0 0.234174 2.539586 -0.239294 21 1 0 1.277983 -0.406353 -1.583433 22 1 0 0.953418 -1.377290 -0.175408 23 1 0 2.009973 0.446572 1.259250 24 1 0 3.415133 1.972603 0.119712 25 1 0 2.881746 1.470836 -1.343935 26 1 0 -2.238107 2.881970 0.154786 27 1 0 5.188207 -0.866406 0.875067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4472195 0.2926990 0.2525815 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.4323993096 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355468419 A.U. after 11 cycles Convg = 0.7318D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000414564 RMS 0.000090265 Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D-01 RLast= 6.66D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00055 0.00432 0.00635 0.01327 0.01687 Eigenvalues --- 0.01939 0.01950 0.01956 0.01966 0.01983 Eigenvalues --- 0.01987 0.02082 0.02187 0.02280 0.02453 Eigenvalues --- 0.02797 0.03938 0.03998 0.04171 0.04228 Eigenvalues --- 0.04397 0.05033 0.05310 0.05560 0.07016 Eigenvalues --- 0.09945 0.13676 0.15058 0.15687 0.15911 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16188 Eigenvalues --- 0.16359 0.17919 0.19372 0.21336 0.22015 Eigenvalues --- 0.22485 0.22593 0.23742 0.23852 0.24308 Eigenvalues --- 0.24961 0.26795 0.30229 0.32182 0.34259 Eigenvalues --- 0.34576 0.34604 0.34683 0.35620 0.38353 Eigenvalues --- 0.40488 0.41410 0.42922 0.43586 0.43924 Eigenvalues --- 0.43969 0.44001 0.44037 0.44062 0.44106 Eigenvalues --- 0.44122 0.44408 0.44563 0.45890 0.48185 Eigenvalues --- 0.52322 0.53618 0.55234 0.68774 0.98740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91467 0.44861 -0.16823 0.16810 -0.44499 DIIS coeff's: 0.83799 -0.52182 -0.23433 Cosine: 0.905 > 0.500 Length: 3.059 GDIIS step was calculated using 8 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.12607047 RMS(Int)= 0.00434181 Iteration 2 RMS(Cart)= 0.00835934 RMS(Int)= 0.00003496 Iteration 3 RMS(Cart)= 0.00002378 RMS(Int)= 0.00003282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66448 0.00002 -0.00003 0.00000 -0.00003 2.66445 R2 2.62566 -0.00005 0.00009 -0.00008 0.00001 2.62567 R3 2.05367 -0.00002 -0.00013 0.00005 -0.00008 2.05359 R4 2.62734 -0.00005 0.00004 -0.00013 -0.00009 2.62725 R5 2.05357 -0.00002 -0.00013 0.00007 -0.00007 2.05350 R6 2.65704 0.00005 0.00003 0.00001 0.00004 2.65708 R7 2.05479 -0.00004 -0.00020 0.00001 -0.00019 2.05459 R8 2.64312 0.00003 0.00005 0.00004 0.00009 2.64321 R9 2.05472 -0.00003 -0.00012 0.00003 -0.00009 2.05463 R10 2.59632 0.00019 0.00099 0.00007 0.00107 2.59739 R11 2.61450 -0.00001 0.00018 0.00017 0.00034 2.61484 R12 2.04099 -0.00015 -0.00046 -0.00012 -0.00058 2.04041 R13 2.84334 0.00024 0.00143 0.00030 0.00172 2.84506 R14 2.89854 -0.00003 -0.00299 0.00005 -0.00295 2.89559 R15 2.07895 0.00017 0.00089 0.00050 0.00139 2.08033 R16 2.07095 -0.00024 0.00058 -0.00037 0.00021 2.07115 R17 2.68880 0.00002 -0.00014 0.00003 -0.00011 2.68868 R18 2.72864 0.00026 -0.00030 0.00079 0.00050 2.72914 R19 2.60610 -0.00006 -0.00031 -0.00011 -0.00043 2.60567 R20 2.89211 0.00002 -0.00114 0.00075 -0.00039 2.89172 R21 2.78707 -0.00009 0.00215 -0.00042 0.00173 2.78880 R22 2.07166 0.00000 -0.00039 0.00006 -0.00033 2.07133 R23 2.57353 -0.00013 0.00038 -0.00026 0.00012 2.57366 R24 2.28902 -0.00013 -0.00008 -0.00016 -0.00025 2.28877 R25 1.92575 -0.00002 0.00032 -0.00008 0.00023 1.92598 R26 1.92841 0.00005 0.00003 0.00003 0.00006 1.92847 R27 1.90421 0.00002 -0.00007 0.00008 0.00001 1.90422 R28 1.84513 -0.00041 -0.00008 -0.00036 -0.00043 1.84470 A1 2.11353 -0.00000 0.00004 -0.00006 -0.00001 2.11352 A2 2.08157 -0.00000 -0.00000 0.00002 0.00002 2.08159 A3 2.08808 0.00001 -0.00004 0.00003 -0.00001 2.08807 A4 2.11396 -0.00000 -0.00009 0.00008 -0.00002 2.11394 A5 2.08515 0.00001 -0.00002 0.00012 0.00010 2.08525 A6 2.08408 -0.00001 0.00011 -0.00019 -0.00008 2.08399 A7 2.08072 0.00003 -0.00002 0.00003 0.00002 2.08074 A8 2.09875 -0.00005 -0.00010 -0.00021 -0.00031 2.09844 A9 2.10370 0.00002 0.00012 0.00018 0.00030 2.10400 A10 2.05165 0.00002 0.00006 -0.00000 0.00006 2.05171 A11 2.11469 -0.00003 0.00014 -0.00024 -0.00010 2.11460 A12 2.11684 0.00001 -0.00020 0.00024 0.00004 2.11688 A13 1.91780 -0.00005 -0.00087 -0.00012 -0.00098 1.91683 A14 2.24701 0.00003 -0.00268 0.00016 -0.00254 2.24447 A15 2.11837 0.00003 0.00358 -0.00004 0.00351 2.12188 A16 2.00195 -0.00011 0.00577 0.00062 0.00634 2.00829 A17 1.94480 0.00028 0.00236 0.00053 0.00279 1.94759 A18 1.90647 -0.00013 -0.00372 -0.00061 -0.00428 1.90220 A19 1.89009 -0.00019 0.00130 -0.00101 0.00019 1.89027 A20 1.88118 0.00020 -0.00399 0.00085 -0.00310 1.87808 A21 1.83055 -0.00004 -0.00252 -0.00047 -0.00299 1.82756 A22 2.07046 -0.00005 0.00001 0.00001 0.00000 2.07046 A23 2.33866 0.00007 -0.00013 0.00004 -0.00010 2.33855 A24 1.87407 -0.00002 0.00013 -0.00004 0.00010 1.87417 A25 2.13605 0.00000 0.00000 -0.00005 -0.00004 2.13600 A26 2.28033 -0.00001 0.00014 0.00010 0.00024 2.28057 A27 1.86681 0.00001 -0.00014 -0.00005 -0.00020 1.86661 A28 2.23999 0.00006 0.00379 0.00091 0.00461 2.24460 A29 1.85574 -0.00006 0.00026 -0.00009 0.00013 1.85587 A30 2.18741 -0.00000 -0.00397 -0.00083 -0.00489 2.18252 A31 1.93555 0.00013 -0.00140 0.00023 -0.00115 1.93440 A32 1.94234 -0.00020 0.00327 -0.00027 0.00298 1.94532 A33 1.90990 -0.00000 0.00114 -0.00020 0.00093 1.91083 A34 1.93010 0.00001 -0.00545 0.00030 -0.00514 1.92496 A35 1.87864 -0.00003 0.00284 -0.00044 0.00240 1.88104 A36 1.86475 0.00009 -0.00027 0.00037 0.00008 1.86484 A37 1.93567 -0.00003 -0.00042 -0.00008 -0.00051 1.93516 A38 2.21351 0.00014 -0.00062 0.00083 0.00019 2.21371 A39 2.13272 -0.00011 0.00083 -0.00072 0.00009 2.13281 A40 1.91337 0.00013 -0.00085 0.00102 0.00017 1.91353 A41 1.90831 -0.00014 -0.00049 0.00008 -0.00041 1.90790 A42 1.86278 0.00002 0.00126 0.00037 0.00164 1.86441 A43 1.91033 0.00012 0.00065 0.00029 0.00094 1.91127 A44 2.18301 -0.00009 -0.00053 -0.00036 -0.00089 2.18213 A45 2.18984 -0.00004 -0.00012 0.00006 -0.00005 2.18979 A46 1.85255 -0.00009 -0.00024 0.00008 -0.00015 1.85239 D1 -0.00064 -0.00000 -0.00081 0.00019 -0.00063 -0.00127 D2 3.14117 -0.00002 -0.00123 0.00039 -0.00084 3.14033 D3 -3.14032 0.00000 0.00012 -0.00031 -0.00019 -3.14051 D4 0.00150 -0.00002 -0.00030 -0.00010 -0.00040 0.00110 D5 0.00094 0.00002 0.00063 0.00015 0.00077 0.00171 D6 -3.13701 -0.00000 0.00033 0.00053 0.00086 -3.13616 D7 3.14060 0.00001 -0.00031 0.00064 0.00033 3.14094 D8 0.00265 -0.00001 -0.00060 0.00102 0.00042 0.00307 D9 0.00027 0.00001 0.00052 0.00040 0.00092 0.00119 D10 -3.14080 -0.00003 -0.00042 -0.00022 -0.00063 -3.14143 D11 -3.14154 0.00003 0.00093 0.00020 0.00113 -3.14042 D12 0.00057 -0.00002 -0.00000 -0.00042 -0.00042 0.00015 D13 -0.00087 -0.00003 -0.00019 -0.00104 -0.00121 -0.00208 D14 3.13948 -0.00005 -0.00299 -0.00049 -0.00349 3.13600 D15 3.13707 -0.00002 0.00011 -0.00142 -0.00130 3.13577 D16 -0.00576 -0.00003 -0.00269 -0.00087 -0.00357 -0.00933 D17 -0.00023 -0.00003 -0.00008 -0.00135 -0.00141 -0.00164 D18 -3.13872 -0.00007 -0.00108 0.00001 -0.00105 -3.13976 D19 3.14084 0.00002 0.00086 -0.00072 0.00014 3.14099 D20 0.00236 -0.00003 -0.00014 0.00063 0.00051 0.00286 D21 3.13736 -0.00006 -0.00832 -0.00074 -0.00920 3.12816 D22 0.00467 -0.00004 0.00179 0.00023 0.00202 0.00669 D23 -0.00494 -0.00010 -0.00307 -0.00110 -0.00430 -0.00925 D24 -3.13763 -0.00008 0.00704 -0.00012 0.00692 -3.13072 D25 -0.00548 0.00010 -0.00003 -0.00012 -0.00016 -0.00564 D26 3.13754 -0.00001 -0.00010 -0.00167 -0.00175 3.13579 D27 3.13676 0.00014 -0.00477 0.00021 -0.00465 3.13211 D28 -0.00340 0.00003 -0.00483 -0.00135 -0.00625 -0.00964 D29 0.66668 -0.00017 -0.18206 -0.00374 -0.18577 0.48091 D30 -2.48538 -0.00019 -0.19404 -0.00488 -0.19889 -2.68427 D31 -1.48853 -0.00005 -0.18995 -0.00330 -0.19328 -1.68181 D32 1.64259 -0.00007 -0.20193 -0.00444 -0.20639 1.43619 D33 2.78030 -0.00008 -0.18600 -0.00266 -0.18867 2.59164 D34 -0.37176 -0.00010 -0.19798 -0.00380 -0.20178 -0.57355 D35 2.92963 -0.00009 0.01970 0.00176 0.02144 2.95107 D36 -1.19713 -0.00012 0.01402 0.00212 0.01611 -1.18102 D37 0.85976 -0.00013 0.01633 0.00229 0.01860 0.87836 D38 -1.16938 0.00004 0.02782 0.00211 0.02995 -1.13943 D39 0.98705 0.00001 0.02214 0.00247 0.02461 1.01166 D40 3.04394 0.00000 0.02445 0.00264 0.02711 3.07105 D41 0.80219 0.00000 0.02353 0.00150 0.02504 0.82723 D42 2.95862 -0.00002 0.01786 0.00185 0.01971 2.97833 D43 -1.26768 -0.00003 0.02016 0.00203 0.02221 -1.24547 D44 0.00053 0.00004 -0.00009 0.00169 0.00157 0.00211 D45 3.13967 0.00007 0.00071 0.00061 0.00128 3.14095 D46 -3.14013 0.00005 0.00202 0.00127 0.00329 -3.13683 D47 -0.00099 0.00008 0.00282 0.00019 0.00300 0.00201 D48 3.14050 -0.00001 -0.00025 -0.00077 -0.00099 3.13951 D49 0.00747 0.00000 0.00963 0.00016 0.00966 0.01712 D50 -0.00223 -0.00003 -0.00282 -0.00026 -0.00309 -0.00532 D51 -3.13526 -0.00001 0.00705 0.00067 0.00756 -3.12770 D52 -3.14045 -0.00007 -0.00088 -0.00125 -0.00213 3.14061 D53 -0.00030 0.00003 -0.00081 0.00031 -0.00052 -0.00082 D54 0.00389 -0.00011 -0.00176 -0.00005 -0.00181 0.00208 D55 -3.13915 -0.00000 -0.00170 0.00151 -0.00020 -3.13935 D56 -2.93590 -0.00008 0.03313 -0.00299 0.03016 -2.90575 D57 0.25948 -0.00012 0.03839 -0.00355 0.03485 0.29433 D58 1.18385 0.00007 0.03385 -0.00302 0.03081 1.21465 D59 -1.90395 0.00003 0.03911 -0.00359 0.03550 -1.86845 D60 -0.84723 -0.00003 0.03547 -0.00337 0.03211 -0.81512 D61 2.34816 -0.00007 0.04073 -0.00393 0.03680 2.38496 D62 -3.13529 -0.00006 0.02133 0.00325 0.02459 -3.11070 D63 -1.09881 -0.00004 0.02208 0.00432 0.02642 -1.07239 D64 -0.97576 -0.00002 0.01797 0.00357 0.02152 -0.95424 D65 1.06072 0.00000 0.01872 0.00464 0.02335 1.08407 D66 1.06391 -0.00000 0.01830 0.00341 0.02171 1.08562 D67 3.10040 0.00002 0.01906 0.00448 0.02354 3.12394 D68 -3.08494 -0.00001 0.00654 0.00042 0.00698 -3.07797 D69 0.00577 0.00004 0.00154 0.00101 0.00254 0.00831 Item Value Threshold Converged? Maximum Force 0.000415 0.002500 YES RMS Force 0.000090 0.001667 YES Maximum Displacement 0.499369 0.010000 NO RMS Displacement 0.127053 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409967 0.000000 3 C 1.389443 2.437654 0.000000 4 C 2.438674 1.390281 2.846114 0.000000 5 C 4.597312 4.589631 3.648657 3.629069 0.000000 6 C 4.664512 5.382448 3.292822 5.040127 2.595814 7 C 2.411394 2.804056 1.406064 2.472350 2.256416 8 C 2.766227 2.385042 2.432772 1.398726 2.256140 9 C 3.821226 4.218333 2.623619 3.650792 1.374479 10 C 6.063145 6.678604 4.715571 6.169552 3.083993 11 C 6.979091 7.794921 5.600980 7.463059 4.591917 12 N 6.883715 7.311709 5.588319 6.594839 3.094382 13 N 4.123464 3.719860 3.572214 2.524150 1.383712 14 O 8.127579 8.869332 6.773224 8.445038 5.379689 15 O 6.996036 7.974155 5.628363 7.825216 5.288260 16 H 1.086715 2.160343 2.145896 3.412668 5.630082 17 H 2.162565 1.086667 3.413114 2.144107 5.617878 18 H 2.152646 3.422143 1.087244 3.933264 4.213316 19 H 3.429206 2.163146 3.933375 1.087261 4.169962 20 H 5.675668 5.641593 4.689936 4.606094 1.079738 21 H 4.958919 5.742183 3.613958 5.475684 3.179335 22 H 4.375848 5.303022 3.006226 5.210671 3.394547 23 H 6.134997 6.645009 4.868445 6.070648 3.060698 24 H 7.812149 8.224386 6.514587 7.468665 3.904862 25 H 7.082695 7.578519 5.777026 6.931759 3.588728 26 H 4.875112 4.229712 4.492739 2.885034 2.128526 27 H 8.744783 9.581090 7.385438 9.245223 6.275445 6 7 8 9 10 6 C 0.000000 7 C 2.617193 0.000000 8 C 3.766099 1.422790 0.000000 9 C 1.505544 1.444200 2.310358 0.000000 10 C 1.532281 3.895371 4.818257 2.563065 0.000000 11 C 2.521365 5.069624 6.164929 3.886285 1.530233 12 N 2.486014 4.549720 5.197538 3.109175 1.475769 13 N 3.726580 2.251537 1.378860 2.256981 4.413567 14 O 3.710823 6.151969 7.125224 4.908593 2.383642 15 O 2.860218 5.358676 6.603188 4.358496 2.455774 16 H 5.393149 3.397799 3.852779 4.746422 6.817429 17 H 6.460656 3.890546 3.375063 5.303239 7.760735 18 H 3.107672 2.170993 3.427336 2.963529 4.540737 19 H 5.936185 3.459421 2.172140 4.479293 6.955690 20 H 3.005969 3.315873 3.276022 2.215116 2.982766 21 H 1.100865 3.102949 4.259178 2.167534 2.149268 22 H 1.096008 2.767262 4.090382 2.131117 2.136599 23 H 2.160933 3.986667 4.754183 2.749198 1.096101 24 H 3.369039 5.473054 6.070999 4.030422 2.056107 25 H 2.698758 4.838469 5.561413 3.466261 2.053184 26 H 4.650291 3.227398 2.128141 3.222268 5.177583 27 H 4.394234 6.890994 7.947245 5.703404 3.216432 11 12 13 14 15 11 C 0.000000 12 N 2.466953 0.000000 13 N 5.899624 4.467768 0.000000 14 O 1.361920 2.948645 6.701246 0.000000 15 O 1.211166 3.362345 6.535905 2.253834 0.000000 16 H 7.574300 7.731695 5.209033 8.749626 7.451328 17 H 8.860863 8.392036 4.643833 9.933200 9.012098 18 H 5.149458 5.567723 4.422527 6.374840 4.980288 19 H 8.322397 7.242011 2.864318 9.236312 8.763385 20 H 4.494920 2.554768 2.155250 5.079523 5.341910 21 H 2.784799 2.702243 4.264025 4.079189 2.782488 22 H 2.629174 3.403949 4.340305 3.837990 2.708971 23 H 2.137095 2.077730 4.285522 2.531874 3.195904 24 H 2.627888 1.019186 5.251743 2.607768 3.644921 25 H 2.681181 1.020503 4.920702 3.333438 3.264318 26 H 6.695788 5.044332 1.007667 7.393105 7.407212 27 H 1.883249 3.778189 7.597326 0.976171 2.280288 16 17 18 19 20 16 H 0.000000 17 H 2.475936 0.000000 18 H 2.474275 4.306949 0.000000 19 H 4.314535 2.486389 5.020518 0.000000 20 H 6.703028 6.651000 5.168450 5.018971 0.000000 21 H 5.611647 6.796984 3.311254 6.381226 3.530831 22 H 4.945744 6.341006 2.544958 6.192355 3.937280 23 H 6.922788 7.703854 4.807869 6.793354 2.929979 24 H 8.657101 9.302046 6.467722 8.071378 3.208860 25 H 7.881969 8.652797 5.675798 7.610844 3.144689 26 H 5.957544 5.016204 5.392831 2.840022 2.529227 27 H 9.286217 10.635765 6.871380 10.077751 6.010879 21 22 23 24 25 21 H 0.000000 22 H 1.739528 0.000000 23 H 3.057538 2.537544 0.000000 24 H 3.627614 4.166011 2.375923 0.000000 25 H 2.481986 3.632524 2.930767 1.637743 0.000000 26 H 5.168752 5.310946 4.976406 5.734024 5.523498 27 H 4.627931 4.388718 3.453854 3.423678 3.988644 26 27 26 H 0.000000 27 H 8.320576 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.385115 -1.838722 -0.019037 2 6 0 4.303721 -0.781248 -0.180028 3 6 0 2.023534 -1.593258 0.109007 4 6 0 3.877335 0.541505 -0.217454 5 6 0 0.449469 1.698158 0.068969 6 6 0 -1.038140 -0.408505 0.364332 7 6 0 1.559108 -0.266551 0.074751 8 6 0 2.505709 0.783086 -0.088162 9 6 0 0.252505 0.341504 0.168413 10 6 0 -2.287225 0.297239 -0.173809 11 6 0 -3.490068 -0.648688 -0.171992 12 7 0 -2.593716 1.516401 0.599238 13 7 0 1.797707 1.966296 -0.089202 14 8 0 -4.511742 -0.136055 -0.912407 15 8 0 -3.594355 -1.689567 0.438433 16 1 0 3.751593 -2.861444 0.007104 17 1 0 5.363081 -1.003246 -0.276559 18 1 0 1.328119 -2.419072 0.237570 19 1 0 4.585145 1.357410 -0.341720 20 1 0 -0.284053 2.489696 0.104268 21 1 0 -1.208250 -0.651949 1.424379 22 1 0 -0.965123 -1.380762 -0.136286 23 1 0 -2.111428 0.613039 -1.208606 24 1 0 -3.443831 1.946695 0.237448 25 1 0 -2.781155 1.262497 1.569715 26 1 0 2.196562 2.886211 -0.189522 27 1 0 -5.256202 -0.760100 -0.816185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4894143 0.2889838 0.2498104 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 932.7221559228 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355396248 A.U. after 16 cycles Convg = 0.6776D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000810471 RMS 0.000187083 Step number 17 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.54D+01 RLast= 4.96D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00106 0.00459 0.00637 0.01314 0.01698 Eigenvalues --- 0.01939 0.01950 0.01956 0.01967 0.01983 Eigenvalues --- 0.01987 0.02082 0.02188 0.02290 0.02452 Eigenvalues --- 0.02799 0.03910 0.03996 0.04174 0.04198 Eigenvalues --- 0.04391 0.05031 0.05325 0.05552 0.07026 Eigenvalues --- 0.10008 0.13720 0.15064 0.15670 0.15931 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16154 Eigenvalues --- 0.16344 0.17950 0.19305 0.21625 0.22038 Eigenvalues --- 0.22482 0.22581 0.23752 0.23924 0.24309 Eigenvalues --- 0.24997 0.26882 0.30206 0.32168 0.34255 Eigenvalues --- 0.34532 0.34611 0.34690 0.35699 0.38391 Eigenvalues --- 0.40500 0.41758 0.42918 0.43614 0.43929 Eigenvalues --- 0.43963 0.44003 0.44037 0.44062 0.44111 Eigenvalues --- 0.44121 0.44424 0.44569 0.45891 0.48305 Eigenvalues --- 0.52320 0.53622 0.55242 0.68669 0.98743 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.24129 0.64897 0.18566 -0.02997 -0.01329 DIIS coeff's: -0.07495 0.30213 -0.15665 -0.10319 Cosine: 0.999 > 0.500 Length: 0.827 GDIIS step was calculated using 9 of the last 17 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.06370834 RMS(Int)= 0.00111934 Iteration 2 RMS(Cart)= 0.00211527 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66445 0.00001 0.00002 0.00002 0.00004 2.66450 R2 2.62567 0.00005 0.00001 -0.00004 -0.00002 2.62564 R3 2.05359 0.00000 -0.00007 0.00008 0.00001 2.05360 R4 2.62725 0.00011 0.00006 -0.00003 0.00004 2.62729 R5 2.05350 0.00001 -0.00009 0.00010 0.00001 2.05351 R6 2.65708 -0.00011 0.00002 -0.00006 -0.00004 2.65704 R7 2.05459 0.00006 -0.00003 0.00010 0.00007 2.05466 R8 2.64321 -0.00006 -0.00003 -0.00000 -0.00003 2.64318 R9 2.05463 0.00001 -0.00007 0.00008 0.00001 2.05463 R10 2.59739 -0.00070 -0.00049 -0.00017 -0.00066 2.59673 R11 2.61484 -0.00008 -0.00031 0.00008 -0.00023 2.61461 R12 2.04041 0.00007 0.00022 -0.00007 0.00015 2.04056 R13 2.84506 -0.00081 -0.00094 -0.00009 -0.00103 2.84404 R14 2.89559 0.00022 0.00155 0.00009 0.00164 2.89723 R15 2.08033 -0.00024 -0.00079 0.00014 -0.00065 2.07968 R16 2.07115 0.00045 -0.00006 -0.00013 -0.00018 2.07097 R17 2.68868 -0.00007 0.00005 0.00001 0.00005 2.68874 R18 2.72914 -0.00020 -0.00053 0.00044 -0.00008 2.72906 R19 2.60567 0.00013 0.00016 0.00004 0.00020 2.60586 R20 2.89172 -0.00002 -0.00024 0.00048 0.00024 2.89196 R21 2.78880 -0.00042 -0.00082 -0.00050 -0.00132 2.78748 R22 2.07133 0.00010 0.00014 0.00009 0.00024 2.07157 R23 2.57366 -0.00022 0.00048 -0.00038 0.00010 2.57376 R24 2.28877 0.00007 0.00007 -0.00002 0.00005 2.28882 R25 1.92598 -0.00010 -0.00011 -0.00008 -0.00020 1.92579 R26 1.92847 -0.00017 -0.00005 -0.00001 -0.00006 1.92841 R27 1.90422 0.00001 -0.00004 0.00006 0.00002 1.90423 R28 1.84470 -0.00017 -0.00000 -0.00009 -0.00010 1.84460 A1 2.11352 -0.00006 0.00002 -0.00006 -0.00004 2.11348 A2 2.08159 0.00002 -0.00000 0.00001 0.00001 2.08160 A3 2.08807 0.00003 -0.00002 0.00005 0.00003 2.08811 A4 2.11394 0.00007 -0.00000 0.00007 0.00007 2.11401 A5 2.08525 -0.00002 -0.00006 0.00005 -0.00002 2.08523 A6 2.08399 -0.00004 0.00007 -0.00012 -0.00005 2.08394 A7 2.08074 -0.00010 -0.00003 -0.00001 -0.00004 2.08070 A8 2.09844 0.00014 0.00018 0.00002 0.00020 2.09864 A9 2.10400 -0.00004 -0.00015 -0.00001 -0.00016 2.10384 A10 2.05171 -0.00002 -0.00001 -0.00001 -0.00002 2.05168 A11 2.11460 0.00000 0.00008 -0.00013 -0.00005 2.11455 A12 2.11688 0.00002 -0.00007 0.00014 0.00007 2.11695 A13 1.91683 0.00026 0.00049 0.00009 0.00058 1.91741 A14 2.24447 0.00028 0.00113 0.00070 0.00184 2.24630 A15 2.12188 -0.00053 -0.00161 -0.00079 -0.00241 2.11948 A16 2.00829 -0.00018 -0.00363 -0.00006 -0.00369 2.00461 A17 1.94759 -0.00050 -0.00144 0.00010 -0.00135 1.94624 A18 1.90220 0.00036 0.00236 -0.00010 0.00227 1.90446 A19 1.89027 0.00050 0.00008 -0.00034 -0.00027 1.89000 A20 1.87808 -0.00016 0.00152 0.00068 0.00220 1.88028 A21 1.82756 -0.00000 0.00171 -0.00028 0.00144 1.82900 A22 2.07046 0.00023 0.00002 0.00010 0.00012 2.07057 A23 2.33855 -0.00012 0.00004 -0.00003 0.00000 2.33856 A24 1.87417 -0.00011 -0.00005 -0.00007 -0.00012 1.87405 A25 2.13600 -0.00011 0.00001 -0.00009 -0.00008 2.13593 A26 2.28057 0.00007 -0.00013 0.00006 -0.00007 2.28050 A27 1.86661 0.00005 0.00012 0.00003 0.00015 1.86676 A28 2.24460 -0.00004 -0.00271 0.00052 -0.00221 2.24239 A29 1.85587 0.00010 -0.00004 -0.00005 -0.00009 1.85578 A30 2.18252 -0.00006 0.00287 -0.00044 0.00242 2.18494 A31 1.93440 -0.00035 0.00064 -0.00011 0.00053 1.93492 A32 1.94532 0.00000 -0.00166 -0.00035 -0.00202 1.94330 A33 1.91083 0.00014 -0.00040 -0.00012 -0.00052 1.91031 A34 1.92496 0.00042 0.00258 0.00061 0.00319 1.92815 A35 1.88104 -0.00003 -0.00109 -0.00026 -0.00135 1.87969 A36 1.86484 -0.00017 -0.00010 0.00024 0.00014 1.86498 A37 1.93516 0.00011 0.00022 -0.00001 0.00021 1.93536 A38 2.21371 -0.00009 -0.00007 0.00025 0.00017 2.21388 A39 2.13281 -0.00002 -0.00003 -0.00020 -0.00023 2.13258 A40 1.91353 -0.00005 -0.00024 0.00063 0.00039 1.91392 A41 1.90790 0.00016 0.00019 -0.00002 0.00017 1.90807 A42 1.86441 -0.00000 -0.00083 0.00027 -0.00056 1.86385 A43 1.91127 -0.00030 -0.00051 0.00000 -0.00050 1.91077 A44 2.18213 0.00016 0.00050 -0.00011 0.00039 2.18252 A45 2.18979 0.00015 0.00000 0.00011 0.00011 2.18990 A46 1.85239 -0.00006 -0.00023 0.00008 -0.00015 1.85224 D1 -0.00127 0.00002 0.00022 0.00019 0.00041 -0.00086 D2 3.14033 0.00002 0.00012 0.00007 0.00019 3.14052 D3 -3.14051 -0.00001 0.00025 -0.00022 0.00003 -3.14048 D4 0.00110 -0.00001 0.00015 -0.00034 -0.00020 0.00090 D5 0.00171 -0.00003 -0.00027 -0.00014 -0.00041 0.00130 D6 -3.13616 -0.00004 -0.00055 -0.00040 -0.00095 -3.13711 D7 3.14094 -0.00001 -0.00030 0.00028 -0.00002 3.14091 D8 0.00307 -0.00002 -0.00058 0.00002 -0.00056 0.00251 D9 0.00119 -0.00001 -0.00057 0.00022 -0.00035 0.00084 D10 -3.14143 -0.00001 0.00015 -0.00042 -0.00027 3.14148 D11 -3.14042 -0.00001 -0.00046 0.00034 -0.00012 -3.14054 D12 0.00015 -0.00001 0.00025 -0.00030 -0.00005 0.00010 D13 -0.00208 0.00004 0.00067 -0.00032 0.00035 -0.00172 D14 3.13600 -0.00003 0.00161 -0.00072 0.00089 3.13689 D15 3.13577 0.00005 0.00095 -0.00006 0.00090 3.13667 D16 -0.00933 -0.00001 0.00188 -0.00045 0.00143 -0.00790 D17 -0.00164 0.00002 0.00101 -0.00070 0.00031 -0.00134 D18 -3.13976 -0.00002 0.00004 -0.00068 -0.00063 -3.14040 D19 3.14099 0.00001 0.00029 -0.00006 0.00023 3.14121 D20 0.00286 -0.00002 -0.00067 -0.00004 -0.00071 0.00215 D21 3.12816 0.00021 0.00467 0.00105 0.00571 3.13387 D22 0.00669 0.00010 -0.00115 -0.00033 -0.00148 0.00521 D23 -0.00925 0.00037 0.00223 0.00154 0.00376 -0.00549 D24 -3.13072 0.00026 -0.00359 0.00015 -0.00343 -3.13415 D25 -0.00564 -0.00007 0.00054 0.00101 0.00155 -0.00409 D26 3.13579 -0.00000 0.00147 -0.00070 0.00076 3.13656 D27 3.13211 -0.00022 0.00279 0.00057 0.00335 3.13546 D28 -0.00964 -0.00015 0.00372 -0.00115 0.00257 -0.00708 D29 0.48091 0.00023 0.09441 -0.00239 0.09201 0.57292 D30 -2.68427 0.00036 0.10118 -0.00077 0.10042 -2.58386 D31 -1.68181 0.00010 0.09836 -0.00197 0.09639 -1.58542 D32 1.43619 0.00024 0.10514 -0.00035 0.10479 1.54098 D33 2.59164 0.00018 0.09568 -0.00163 0.09405 2.68568 D34 -0.57355 0.00031 0.10245 -0.00001 0.10245 -0.47110 D35 2.95107 0.00016 -0.01062 0.00017 -0.01044 2.94062 D36 -1.18102 0.00045 -0.00802 0.00063 -0.00739 -1.18842 D37 0.87836 0.00033 -0.00941 0.00063 -0.00878 0.86958 D38 -1.13943 -0.00023 -0.01516 -0.00001 -0.01517 -1.15460 D39 1.01166 0.00006 -0.01256 0.00044 -0.01212 0.99954 D40 3.07105 -0.00006 -0.01395 0.00045 -0.01350 3.05754 D41 0.82723 -0.00007 -0.01239 -0.00016 -0.01255 0.81468 D42 2.97833 0.00022 -0.00979 0.00029 -0.00950 2.96882 D43 -1.24547 0.00010 -0.01118 0.00030 -0.01089 -1.25636 D44 0.00211 -0.00003 -0.00107 0.00076 -0.00031 0.00180 D45 3.14095 -0.00000 -0.00031 0.00074 0.00043 3.14138 D46 -3.13683 0.00002 -0.00177 0.00106 -0.00072 -3.13755 D47 0.00201 0.00004 -0.00101 0.00104 0.00003 0.00203 D48 3.13951 -0.00003 0.00047 -0.00008 0.00039 3.13990 D49 0.01712 -0.00013 -0.00501 -0.00141 -0.00643 0.01070 D50 -0.00532 -0.00009 0.00133 -0.00044 0.00088 -0.00443 D51 -3.12770 -0.00019 -0.00415 -0.00177 -0.00594 -3.13364 D52 3.14061 0.00004 0.00117 -0.00128 -0.00011 3.14050 D53 -0.00082 -0.00003 0.00023 0.00044 0.00068 -0.00014 D54 0.00208 0.00001 0.00032 -0.00126 -0.00094 0.00114 D55 -3.13935 -0.00006 -0.00062 0.00047 -0.00015 -3.13950 D56 -2.90575 0.00002 -0.01463 -0.00200 -0.01662 -2.92237 D57 0.29433 -0.00001 -0.01688 -0.00269 -0.01957 0.27476 D58 1.21465 -0.00003 -0.01476 -0.00190 -0.01667 1.19799 D59 -1.86845 -0.00006 -0.01702 -0.00259 -0.01961 -1.88807 D60 -0.81512 -0.00004 -0.01543 -0.00236 -0.01779 -0.83291 D61 2.38496 -0.00007 -0.01768 -0.00306 -0.02073 2.36422 D62 -3.11070 0.00009 -0.01394 0.00117 -0.01277 -3.12347 D63 -1.07239 0.00015 -0.01497 0.00184 -0.01313 -1.08552 D64 -0.95424 -0.00006 -0.01245 0.00122 -0.01123 -0.96547 D65 1.08407 0.00000 -0.01348 0.00189 -0.01159 1.07248 D66 1.08562 0.00003 -0.01244 0.00137 -0.01107 1.07455 D67 3.12394 0.00009 -0.01347 0.00204 -0.01143 3.11250 D68 -3.07797 -0.00002 -0.00372 0.00001 -0.00371 -3.08167 D69 0.00831 0.00001 -0.00159 0.00069 -0.00091 0.00741 Item Value Threshold Converged? Maximum Force 0.000810 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.255301 0.010000 NO RMS Displacement 0.063874 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409990 0.000000 3 C 1.389431 2.437634 0.000000 4 C 2.438759 1.390301 2.846173 0.000000 5 C 4.596876 4.589157 3.648242 3.628666 0.000000 6 C 4.666741 5.383886 3.295220 5.040710 2.593629 7 C 2.411336 2.803943 1.406043 2.472309 2.256025 8 C 2.766306 2.385030 2.432861 1.398711 2.255724 9 C 3.821133 4.218165 2.623561 3.650655 1.374131 10 C 6.025740 6.646476 4.680960 6.147202 3.099063 11 C 6.937901 7.760113 5.563979 7.439757 4.604744 12 N 6.886806 7.313114 5.591526 6.594220 3.088501 13 N 4.123658 3.719935 3.572443 2.524189 1.383592 14 O 8.062928 8.813872 6.717552 8.408525 5.402677 15 O 6.975174 7.956552 5.609335 7.813040 5.291314 16 H 1.086718 2.160372 2.145909 3.412744 5.629659 17 H 2.162579 1.086671 3.413098 2.144096 5.617412 18 H 2.152789 3.422250 1.087281 3.933364 4.212786 19 H 3.429263 2.163139 3.933438 1.087265 4.169711 20 H 5.675420 5.640768 4.690103 4.604937 1.079820 21 H 5.033550 5.798964 3.688997 5.508931 3.142455 22 H 4.340923 5.278276 2.968356 5.197334 3.409143 23 H 6.038946 6.561880 4.780698 6.012711 3.099848 24 H 7.791208 8.202392 6.497250 7.448919 3.901805 25 H 7.140870 7.629925 5.829659 6.969034 3.573062 26 H 4.875356 4.229862 4.492994 2.885162 2.128630 27 H 8.681885 9.527291 7.331832 9.210058 6.295128 6 7 8 9 10 6 C 0.000000 7 C 2.618309 0.000000 8 C 3.766226 1.422818 0.000000 9 C 1.504999 1.444156 2.310244 0.000000 10 C 1.533149 3.873575 4.802903 2.560332 0.000000 11 C 2.522644 5.048372 6.149792 3.883952 1.530361 12 N 2.484452 4.550461 5.196121 3.107467 1.475068 13 N 3.725520 2.251764 1.378963 2.257056 4.415271 14 O 3.714021 6.121147 7.102842 4.907363 2.383961 15 O 2.859003 5.347279 6.594674 4.355277 2.456017 16 H 5.395841 3.397765 3.852861 4.746364 6.775340 17 H 6.462179 3.890438 3.375036 5.303073 7.726542 18 H 3.110631 2.170908 3.427384 2.963342 4.502241 19 H 5.936414 3.459429 2.172171 4.479217 6.937335 20 H 3.004591 3.315911 3.275080 2.215825 3.021168 21 H 1.100520 3.143401 4.278738 2.165833 2.149573 22 H 1.095912 2.748873 4.082998 2.132228 2.138930 23 H 2.161407 3.930995 4.714460 2.741719 1.096227 24 H 3.368307 5.458748 6.055109 4.023983 2.055676 25 H 2.702602 4.873618 5.588396 3.476398 2.052660 26 H 4.648910 3.227637 2.128304 3.222362 5.184101 27 H 4.396398 6.861752 7.925794 5.701497 3.216687 11 12 13 14 15 11 C 0.000000 12 N 2.469223 0.000000 13 N 5.901344 4.463124 0.000000 14 O 1.361974 2.942533 6.706361 0.000000 15 O 1.211190 3.372283 6.534739 2.253762 0.000000 16 H 7.526246 7.735966 5.209233 8.673049 7.427027 17 H 8.823008 8.393645 4.643873 9.871727 8.993095 18 H 5.106262 5.572435 4.422670 6.310928 4.957581 19 H 8.303096 7.240380 2.864372 9.205847 8.753076 20 H 4.527620 2.546534 2.153786 5.134701 5.354022 21 H 2.793223 2.694619 4.248766 4.083220 2.798573 22 H 2.627491 3.403079 4.347850 3.845444 2.693700 23 H 2.136289 2.077324 4.290800 2.537853 3.190737 24 H 2.635958 1.019082 5.241180 2.604639 3.663029 25 H 2.678894 1.020472 4.922779 3.316053 3.275324 26 H 6.702325 5.038244 1.007675 7.406512 7.408151 27 H 1.883155 3.776366 7.601356 0.976120 2.279967 16 17 18 19 20 16 H 0.000000 17 H 2.475956 0.000000 18 H 2.474505 4.307093 0.000000 19 H 4.314568 2.486319 5.020622 0.000000 20 H 6.702918 6.650042 5.168871 5.017546 0.000000 21 H 5.697850 6.856697 3.403761 6.404359 3.467473 22 H 4.905080 6.315300 2.492669 6.183877 3.962896 23 H 6.814839 7.615306 4.712198 6.745888 3.026359 24 H 8.635162 9.278351 6.452148 8.051582 3.218318 25 H 7.947505 8.707868 5.732808 7.642568 3.094404 26 H 5.957786 5.016315 5.393004 2.840180 2.527315 27 H 9.210839 10.575707 6.809207 10.048246 6.058828 21 22 23 24 25 21 H 0.000000 22 H 1.740141 0.000000 23 H 3.057208 2.544101 0.000000 24 H 3.625003 4.167271 2.371593 0.000000 25 H 2.480083 3.632165 2.930404 1.637291 0.000000 26 H 5.144151 5.322358 4.995132 5.724121 5.516906 27 H 4.634464 4.391747 3.457112 3.428236 3.975838 26 27 26 H 0.000000 27 H 8.332325 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.358698 -1.852720 0.043674 2 6 0 -4.283811 -0.803824 0.222709 3 6 0 -2.002927 -1.594219 -0.116264 4 6 0 -3.869941 0.523241 0.246125 5 6 0 -0.461557 1.712412 -0.122675 6 6 0 1.042095 -0.376956 -0.439663 7 6 0 -1.551175 -0.262865 -0.096909 8 6 0 -2.504130 0.777961 0.084658 9 6 0 -0.253371 0.357875 -0.223293 10 6 0 2.272460 0.286983 0.189570 11 6 0 3.474749 -0.659548 0.165372 12 7 0 2.601593 1.556530 -0.485521 13 7 0 -1.808259 1.968306 0.065042 14 8 0 4.477879 -0.190766 0.958434 15 8 0 3.593008 -1.666708 -0.496915 16 1 0 -3.715483 -2.879098 0.029205 17 1 0 -5.338409 -1.035958 0.344326 18 1 0 -1.302161 -2.413453 -0.257547 19 1 0 -4.582887 1.332457 0.384045 20 1 0 0.261868 2.512409 -0.174369 21 1 0 1.243529 -0.533095 -1.510265 22 1 0 0.956589 -1.386098 -0.020922 23 1 0 2.060500 0.529779 1.237348 24 1 0 3.431449 1.966476 -0.059129 25 1 0 2.833380 1.369750 -1.461610 26 1 0 -2.213855 2.884589 0.171468 27 1 0 5.222881 -0.811869 0.848824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4691134 0.2907690 0.2510925 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.0874232674 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355480795 A.U. after 16 cycles Convg = 0.6135D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000208875 RMS 0.000051438 Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.21D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00110 0.00483 0.00630 0.01254 0.01713 Eigenvalues --- 0.01940 0.01950 0.01956 0.01971 0.01984 Eigenvalues --- 0.01989 0.02083 0.02186 0.02288 0.02455 Eigenvalues --- 0.02894 0.03945 0.03998 0.04151 0.04237 Eigenvalues --- 0.04390 0.05049 0.05342 0.05566 0.07007 Eigenvalues --- 0.09970 0.13840 0.15148 0.15618 0.15938 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16166 Eigenvalues --- 0.16347 0.17915 0.19373 0.21781 0.22072 Eigenvalues --- 0.22453 0.22564 0.23692 0.23940 0.24317 Eigenvalues --- 0.25009 0.26914 0.30212 0.32288 0.34276 Eigenvalues --- 0.34519 0.34634 0.34772 0.35902 0.38383 Eigenvalues --- 0.40501 0.41902 0.42941 0.43631 0.43955 Eigenvalues --- 0.43965 0.44014 0.44042 0.44062 0.44112 Eigenvalues --- 0.44134 0.44428 0.44595 0.45923 0.48390 Eigenvalues --- 0.52369 0.53616 0.55244 0.68409 0.98674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.83457 0.02478 0.01667 -0.10372 -0.07198 DIIS coeff's: -0.12088 0.12102 0.65193 0.25998 -1.66493 DIIS coeff's: 0.36259 0.75085 0.00639 -0.02819 -0.03768 DIIS coeff's: -0.01378 0.01238 Cosine: 0.876 > 0.500 Length: 8.341 GDIIS step was calculated using 17 of the last 18 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.09036447 RMS(Int)= 0.00220724 Iteration 2 RMS(Cart)= 0.00416027 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00001597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001597 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66450 -0.00000 -0.00005 0.00004 -0.00001 2.66449 R2 2.62564 0.00002 0.00004 -0.00003 0.00001 2.62565 R3 2.05360 0.00000 -0.00004 0.00004 -0.00001 2.05359 R4 2.62729 0.00003 0.00005 -0.00000 0.00005 2.62734 R5 2.05351 0.00001 -0.00004 0.00004 -0.00000 2.05351 R6 2.65704 -0.00003 0.00002 -0.00001 0.00001 2.65704 R7 2.05466 0.00002 -0.00001 0.00008 0.00007 2.05473 R8 2.64318 -0.00001 -0.00005 -0.00001 -0.00006 2.64312 R9 2.05463 0.00000 -0.00005 0.00004 -0.00001 2.05462 R10 2.59673 -0.00017 -0.00073 -0.00004 -0.00077 2.59596 R11 2.61461 0.00004 -0.00012 -0.00001 -0.00014 2.61447 R12 2.04056 0.00003 0.00028 -0.00003 0.00025 2.04082 R13 2.84404 -0.00015 -0.00116 -0.00000 -0.00116 2.84288 R14 2.89723 0.00008 0.00206 0.00014 0.00221 2.89944 R15 2.07968 -0.00000 -0.00066 0.00005 -0.00061 2.07907 R16 2.07097 0.00010 -0.00023 0.00002 -0.00021 2.07076 R17 2.68874 -0.00003 0.00003 0.00000 0.00004 2.68877 R18 2.72906 0.00000 0.00004 0.00004 0.00008 2.72914 R19 2.60586 0.00003 0.00018 -0.00000 0.00018 2.60605 R20 2.89196 -0.00001 0.00080 -0.00018 0.00061 2.89258 R21 2.78748 -0.00013 -0.00173 0.00001 -0.00172 2.78575 R22 2.07157 0.00002 0.00032 0.00001 0.00033 2.07190 R23 2.57376 -0.00021 -0.00032 0.00002 -0.00030 2.57346 R24 2.28882 0.00001 0.00008 0.00001 0.00008 2.28890 R25 1.92579 -0.00001 -0.00019 -0.00002 -0.00021 1.92557 R26 1.92841 -0.00005 -0.00003 -0.00004 -0.00007 1.92834 R27 1.90423 -0.00000 -0.00002 0.00001 -0.00001 1.90422 R28 1.84460 -0.00014 -0.00007 -0.00005 -0.00012 1.84448 A1 2.11348 -0.00002 -0.00007 -0.00001 -0.00008 2.11339 A2 2.08160 0.00001 0.00002 -0.00000 0.00002 2.08162 A3 2.08811 0.00002 0.00005 0.00001 0.00006 2.08817 A4 2.11401 0.00002 0.00010 -0.00001 0.00010 2.11411 A5 2.08523 -0.00001 -0.00002 -0.00000 -0.00002 2.08521 A6 2.08394 -0.00001 -0.00008 0.00001 -0.00007 2.08386 A7 2.08070 -0.00002 -0.00005 0.00001 -0.00003 2.08066 A8 2.09864 0.00004 0.00010 0.00003 0.00014 2.09878 A9 2.10384 -0.00002 -0.00006 -0.00005 -0.00010 2.10374 A10 2.05168 0.00000 -0.00000 0.00001 0.00000 2.05169 A11 2.11455 -0.00001 -0.00011 -0.00001 -0.00011 2.11444 A12 2.11695 0.00001 0.00011 -0.00000 0.00011 2.11706 A13 1.91741 0.00005 0.00065 0.00003 0.00068 1.91809 A14 2.24630 0.00004 0.00175 0.00008 0.00184 2.24814 A15 2.11948 -0.00009 -0.00242 -0.00011 -0.00252 2.11695 A16 2.00461 0.00006 -0.00366 0.00009 -0.00355 2.00106 A17 1.94624 -0.00012 -0.00217 0.00008 -0.00204 1.94420 A18 1.90446 0.00002 0.00274 -0.00024 0.00248 1.90695 A19 1.89000 0.00006 -0.00044 -0.00010 -0.00048 1.88953 A20 1.88028 -0.00004 0.00203 0.00008 0.00209 1.88237 A21 1.82900 0.00002 0.00203 0.00010 0.00213 1.83113 A22 2.07057 0.00007 0.00012 0.00001 0.00013 2.07070 A23 2.33856 -0.00006 -0.00007 0.00002 -0.00004 2.33851 A24 1.87405 -0.00001 -0.00005 -0.00003 -0.00009 1.87397 A25 2.13593 -0.00004 -0.00010 -0.00001 -0.00011 2.13581 A26 2.28050 0.00004 -0.00003 -0.00002 -0.00004 2.28045 A27 1.86676 0.00001 0.00013 0.00003 0.00016 1.86692 A28 2.24239 0.00010 -0.00252 0.00008 -0.00242 2.23997 A29 1.85578 0.00002 -0.00018 -0.00001 -0.00019 1.85559 A30 2.18494 -0.00012 0.00272 -0.00007 0.00266 2.18760 A31 1.93492 -0.00011 0.00065 -0.00027 0.00038 1.93530 A32 1.94330 -0.00002 -0.00203 -0.00015 -0.00216 1.94114 A33 1.91031 0.00005 -0.00082 0.00023 -0.00058 1.90973 A34 1.92815 0.00014 0.00397 0.00021 0.00418 1.93233 A35 1.87969 -0.00002 -0.00200 -0.00003 -0.00203 1.87766 A36 1.86498 -0.00004 0.00012 0.00002 0.00015 1.86513 A37 1.93536 0.00003 0.00027 0.00003 0.00032 1.93568 A38 2.21388 -0.00002 0.00040 -0.00004 0.00037 2.21425 A39 2.13258 -0.00001 -0.00053 0.00002 -0.00049 2.13209 A40 1.91392 0.00004 0.00055 0.00004 0.00058 1.91450 A41 1.90807 0.00005 0.00011 0.00009 0.00019 1.90826 A42 1.86385 -0.00002 -0.00070 0.00005 -0.00066 1.86319 A43 1.91077 -0.00006 -0.00053 -0.00003 -0.00056 1.91020 A44 2.18252 0.00002 0.00043 0.00001 0.00044 2.18296 A45 2.18990 0.00003 0.00010 0.00002 0.00012 2.19002 A46 1.85224 -0.00004 -0.00017 -0.00001 -0.00019 1.85205 D1 -0.00086 0.00000 0.00040 0.00021 0.00061 -0.00025 D2 3.14052 0.00000 0.00005 0.00020 0.00025 3.14078 D3 -3.14048 0.00000 0.00022 0.00020 0.00042 -3.14006 D4 0.00090 0.00000 -0.00013 0.00019 0.00006 0.00097 D5 0.00130 -0.00000 0.00003 -0.00007 -0.00003 0.00127 D6 -3.13711 -0.00000 -0.00003 0.00017 0.00014 -3.13697 D7 3.14091 -0.00000 0.00021 -0.00006 0.00016 3.14107 D8 0.00251 -0.00000 0.00015 0.00018 0.00032 0.00283 D9 0.00084 -0.00000 -0.00060 -0.00013 -0.00073 0.00011 D10 3.14148 -0.00000 -0.00042 -0.00005 -0.00048 3.14100 D11 -3.14054 -0.00000 -0.00025 -0.00012 -0.00038 -3.14092 D12 0.00010 -0.00000 -0.00007 -0.00005 -0.00012 -0.00002 D13 -0.00172 0.00000 -0.00023 -0.00013 -0.00037 -0.00210 D14 3.13689 -0.00001 0.00123 0.00017 0.00140 3.13829 D15 3.13667 0.00000 -0.00017 -0.00037 -0.00054 3.13613 D16 -0.00790 -0.00001 0.00129 -0.00007 0.00123 -0.00667 D17 -0.00134 0.00000 0.00040 -0.00008 0.00032 -0.00102 D18 -3.14040 0.00000 -0.00076 0.00010 -0.00067 -3.14107 D19 3.14121 -0.00000 0.00022 -0.00016 0.00006 3.14127 D20 0.00215 -0.00000 -0.00094 0.00002 -0.00093 0.00123 D21 3.13387 0.00006 0.00542 0.00018 0.00567 3.13954 D22 0.00521 0.00004 -0.00112 -0.00010 -0.00122 0.00399 D23 -0.00549 0.00010 0.00375 0.00045 0.00427 -0.00123 D24 -3.13415 0.00008 -0.00279 0.00017 -0.00263 -3.13678 D25 -0.00409 -0.00003 0.00105 0.00000 0.00106 -0.00303 D26 3.13656 -0.00002 0.00099 -0.00011 0.00087 3.13743 D27 3.13546 -0.00007 0.00255 -0.00025 0.00235 3.13781 D28 -0.00708 -0.00006 0.00249 -0.00035 0.00216 -0.00491 D29 0.57292 0.00005 0.13379 -0.00059 0.13318 0.70611 D30 -2.58386 0.00007 0.14154 -0.00026 0.14126 -2.44259 D31 -1.58542 0.00002 0.13881 -0.00059 0.13824 -1.44718 D32 1.54098 0.00004 0.14657 -0.00026 0.14632 1.68730 D33 2.68568 0.00006 0.13593 -0.00061 0.13532 2.82101 D34 -0.47110 0.00008 0.14368 -0.00028 0.14340 -0.32769 D35 2.94062 0.00000 -0.01502 0.00013 -0.01488 2.92574 D36 -1.18842 0.00009 -0.01088 0.00010 -0.01076 -1.19918 D37 0.86958 0.00006 -0.01244 0.00019 -0.01224 0.85734 D38 -1.15460 -0.00006 -0.02075 0.00022 -0.02054 -1.17514 D39 0.99954 0.00002 -0.01661 0.00019 -0.01642 0.98312 D40 3.05754 -0.00000 -0.01817 0.00028 -0.01790 3.03964 D41 0.81468 -0.00003 -0.01758 0.00032 -0.01727 0.79741 D42 2.96882 0.00005 -0.01345 0.00030 -0.01315 2.95567 D43 -1.25636 0.00003 -0.01500 0.00038 -0.01463 -1.27099 D44 0.00180 -0.00000 0.00001 0.00021 0.00024 0.00203 D45 3.14138 0.00000 0.00094 0.00007 0.00102 -3.14079 D46 -3.13755 0.00001 -0.00108 -0.00002 -0.00110 -3.13865 D47 0.00203 0.00001 -0.00016 -0.00016 -0.00032 0.00171 D48 3.13990 -0.00002 -0.00056 -0.00012 -0.00069 3.13921 D49 0.01070 -0.00004 -0.00695 -0.00039 -0.00727 0.00343 D50 -0.00443 -0.00003 0.00078 0.00016 0.00094 -0.00349 D51 -3.13364 -0.00005 -0.00561 -0.00011 -0.00564 -3.13927 D52 3.14050 0.00002 0.00050 -0.00006 0.00045 3.14094 D53 -0.00014 0.00000 0.00057 0.00005 0.00063 0.00049 D54 0.00114 0.00001 -0.00052 0.00010 -0.00043 0.00072 D55 -3.13950 -0.00000 -0.00046 0.00021 -0.00024 -3.13974 D56 -2.92237 -0.00003 -0.02373 -0.00064 -0.02438 -2.94675 D57 0.27476 -0.00004 -0.02763 -0.00074 -0.02838 0.24638 D58 1.19799 -0.00003 -0.02446 -0.00041 -0.02486 1.17313 D59 -1.88807 -0.00004 -0.02836 -0.00051 -0.02886 -1.91692 D60 -0.83291 -0.00004 -0.02559 -0.00054 -0.02613 -0.85904 D61 2.36422 -0.00006 -0.02949 -0.00064 -0.03013 2.33409 D62 -3.12347 0.00003 -0.01403 0.00009 -0.01395 -3.13742 D63 -1.08552 0.00006 -0.01451 0.00022 -0.01430 -1.09981 D64 -0.96547 -0.00002 -0.01179 -0.00020 -0.01199 -0.97746 D65 1.07248 0.00001 -0.01227 -0.00007 -0.01234 1.06014 D66 1.07455 0.00001 -0.01199 -0.00012 -0.01211 1.06244 D67 3.11250 0.00003 -0.01247 0.00001 -0.01246 3.10005 D68 -3.08167 -0.00001 -0.00488 -0.00005 -0.00493 -3.08660 D69 0.00741 0.00001 -0.00115 0.00004 -0.00111 0.00629 Item Value Threshold Converged? Maximum Force 0.000209 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.347264 0.010000 NO RMS Displacement 0.090830 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409986 0.000000 3 C 1.389436 2.437579 0.000000 4 C 2.438846 1.390330 2.846202 0.000000 5 C 4.596441 4.588666 3.647786 3.628253 0.000000 6 C 4.669277 5.385502 3.297925 5.041370 2.591194 7 C 2.411319 2.803805 1.406046 2.472223 2.255577 8 C 2.766440 2.385032 2.432974 1.398681 2.255296 9 C 3.821152 4.218070 2.623578 3.650583 1.373722 10 C 5.961395 6.593054 4.620672 6.112235 3.130216 11 C 6.866877 7.701855 5.499490 7.402745 4.630636 12 N 6.873850 7.301837 5.580162 6.586791 3.097305 13 N 4.123901 3.720024 3.572694 2.524227 1.383520 14 O 7.956619 8.725453 6.624969 8.353445 5.445472 15 O 6.933795 7.922550 5.571467 7.790667 5.300285 16 H 1.086715 2.160379 2.145948 3.412820 5.629233 17 H 2.162561 1.086670 3.413051 2.144075 5.616920 18 H 2.152907 3.422297 1.087317 3.933431 4.212244 19 H 3.429279 2.163091 3.933460 1.087258 4.169516 20 H 5.675220 5.639953 4.690290 4.603780 1.079955 21 H 5.135363 5.876189 3.791104 5.553571 3.089351 22 H 4.302690 5.251668 2.926384 5.183485 3.425529 23 H 5.890954 6.436931 4.644138 5.929184 3.166067 24 H 7.741069 8.156345 6.454141 7.415007 3.918547 25 H 7.201006 7.683947 5.884103 7.009609 3.561812 26 H 4.875641 4.230032 4.493261 2.885299 2.128796 27 H 8.577558 9.440623 7.242011 9.156276 6.332237 6 7 8 9 10 6 C 0.000000 7 C 2.619602 0.000000 8 C 3.766413 1.422837 0.000000 9 C 1.504385 1.444196 2.310219 0.000000 10 C 1.534316 3.837486 4.780237 2.557899 0.000000 11 C 2.524200 5.012901 6.126887 3.881377 1.530687 12 N 2.482850 4.543903 5.191700 3.107782 1.474158 13 N 3.724385 2.251987 1.379061 2.257205 4.423632 14 O 3.718020 6.072033 7.070801 4.906937 2.384366 15 O 2.857270 5.325788 6.579812 4.350575 2.456577 16 H 5.398888 3.397775 3.852991 4.746413 6.701930 17 H 6.463883 3.890300 3.375004 5.302973 7.669600 18 H 3.114025 2.170879 3.427468 2.963249 4.433513 19 H 5.936705 3.459406 2.172205 4.479236 6.910170 20 H 3.002919 3.315953 3.274139 2.216526 3.091576 21 H 1.100195 3.198651 4.304687 2.163593 2.149997 22 H 1.095799 2.728892 4.075632 2.133420 2.141430 23 H 2.162135 3.847303 4.659231 2.733224 1.096401 24 H 3.367629 5.430722 6.031739 4.018727 2.055190 25 H 2.706908 4.911654 5.618960 3.489965 2.051961 26 H 4.647403 3.227858 2.128453 3.222510 5.201558 27 H 4.398987 6.814707 7.894524 5.699782 3.217039 11 12 13 14 15 11 C 0.000000 12 N 2.472327 0.000000 13 N 5.908666 4.465800 0.000000 14 O 1.361814 2.933040 6.721226 0.000000 15 O 1.211234 3.386532 6.535201 2.253351 0.000000 16 H 7.442357 7.721131 5.209476 8.545570 7.378081 17 H 8.759569 8.381370 4.643907 9.773627 8.956224 18 H 5.029304 5.560033 4.422862 6.202212 4.911506 19 H 8.273870 7.234551 2.864467 9.162238 8.734830 20 H 4.586974 2.569990 2.152338 5.229835 5.379579 21 H 2.804364 2.684912 4.226047 4.087497 2.820957 22 H 2.624067 3.401753 4.356849 3.854440 2.671606 23 H 2.135179 2.076777 4.306834 2.546783 3.183147 24 H 2.645538 1.018970 5.239783 2.598145 3.686242 25 H 2.677328 1.020434 4.929256 3.292704 3.293015 26 H 6.718804 5.043050 1.007670 7.436522 7.413208 27 H 1.882844 3.772968 7.613811 0.976057 2.279141 16 17 18 19 20 16 H 0.000000 17 H 2.475950 0.000000 18 H 2.474713 4.307176 0.000000 19 H 4.314546 2.486168 5.020682 0.000000 20 H 6.702853 6.649078 5.169351 5.016175 0.000000 21 H 5.815655 6.937978 3.529172 6.434844 3.375006 22 H 4.860355 6.287689 2.433800 6.175511 3.991316 23 H 6.647114 7.482231 4.560809 6.680016 3.176336 24 H 8.578587 9.228139 6.407013 8.021704 3.273159 25 H 8.014531 8.765522 5.790775 7.677969 3.047870 26 H 5.958063 5.016423 5.393211 2.840407 2.525414 27 H 9.084300 10.478849 6.702774 10.005260 6.142305 21 22 23 24 25 21 H 0.000000 22 H 1.741221 0.000000 23 H 3.056794 2.552307 0.000000 24 H 3.621043 4.168388 2.366891 0.000000 25 H 2.476856 3.630739 2.929879 1.636772 0.000000 26 H 5.107998 5.335699 5.032792 5.729646 5.514841 27 H 4.642248 4.394706 3.462056 3.431946 3.959404 26 27 26 H 0.000000 27 H 8.358989 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.308550 -1.878222 0.075766 2 6 0 -4.247647 -0.846036 0.277636 3 6 0 -1.963268 -1.594957 -0.125506 4 6 0 -3.858700 0.488773 0.282263 5 6 0 -0.486348 1.739771 -0.193627 6 6 0 1.049343 -0.318506 -0.539214 7 6 0 -1.536593 -0.255213 -0.125401 8 6 0 -2.503368 0.768448 0.079366 9 6 0 -0.255328 0.389372 -0.294440 10 6 0 2.249333 0.273454 0.211608 11 6 0 3.451222 -0.672518 0.151610 12 7 0 2.605533 1.603179 -0.315737 13 7 0 -1.831370 1.971796 0.032665 14 8 0 4.427894 -0.272521 1.012221 15 8 0 3.589374 -1.626331 -0.582042 16 1 0 -3.646056 -2.911198 0.076552 17 1 0 -5.293550 -1.097388 0.431780 18 1 0 -1.251429 -2.401420 -0.284128 19 1 0 -4.582674 1.284975 0.437358 20 1 0 0.218561 2.554494 -0.268669 21 1 0 1.294408 -0.349033 -1.611334 22 1 0 0.952030 -1.368761 -0.242107 23 1 0 1.987514 0.409732 1.267532 24 1 0 3.405877 1.972265 0.195659 25 1 0 2.894923 1.513768 -1.290183 26 1 0 -2.251058 2.880833 0.146301 27 1 0 5.173584 -0.888477 0.880947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4365568 0.2937172 0.2533348 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.6235273092 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355435445 A.U. after 13 cycles Convg = 0.3685D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000447882 RMS 0.000116264 Step number 19 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.91D-01 RLast= 3.54D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00108 0.00458 0.00649 0.01169 0.01712 Eigenvalues --- 0.01939 0.01949 0.01956 0.01967 0.01983 Eigenvalues --- 0.01987 0.02074 0.02185 0.02316 0.02444 Eigenvalues --- 0.02960 0.03982 0.04033 0.04120 0.04250 Eigenvalues --- 0.04378 0.05038 0.05358 0.05573 0.06970 Eigenvalues --- 0.09969 0.13400 0.14923 0.15459 0.15953 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16166 Eigenvalues --- 0.16338 0.17779 0.19297 0.21875 0.22082 Eigenvalues --- 0.22500 0.22646 0.23727 0.24196 0.24420 Eigenvalues --- 0.25107 0.26988 0.30193 0.32190 0.34221 Eigenvalues --- 0.34426 0.34621 0.34692 0.35625 0.38407 Eigenvalues --- 0.40496 0.41986 0.42892 0.43558 0.43891 Eigenvalues --- 0.43952 0.43999 0.44038 0.44062 0.44081 Eigenvalues --- 0.44116 0.44405 0.44603 0.45869 0.48232 Eigenvalues --- 0.52328 0.53625 0.55251 0.67502 0.98568 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.363 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.72542 0.47602 0.19830 -0.32596 -0.08800 DIIS coeff's: 0.04856 0.03953 -0.07043 -0.23290 0.26295 DIIS coeff's: -0.03349 Cosine: 0.987 > 0.500 Length: 1.079 GDIIS step was calculated using 11 of the last 18 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.04585480 RMS(Int)= 0.00056048 Iteration 2 RMS(Cart)= 0.00104651 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66449 0.00002 -0.00000 -0.00001 -0.00001 2.66447 R2 2.62565 -0.00005 -0.00000 0.00003 0.00003 2.62568 R3 2.05359 0.00001 -0.00000 -0.00001 -0.00002 2.05358 R4 2.62734 -0.00008 -0.00003 0.00003 -0.00000 2.62734 R5 2.05351 0.00001 -0.00000 -0.00001 -0.00001 2.05350 R6 2.65704 0.00005 -0.00004 -0.00000 -0.00004 2.65700 R7 2.05473 -0.00002 -0.00004 -0.00001 -0.00005 2.05468 R8 2.64312 0.00004 0.00003 -0.00001 0.00003 2.64315 R9 2.05462 0.00001 -0.00000 -0.00001 -0.00001 2.05461 R10 2.59596 0.00035 0.00029 -0.00005 0.00024 2.59620 R11 2.61447 -0.00002 0.00010 0.00000 0.00011 2.61458 R12 2.04082 -0.00011 -0.00014 -0.00003 -0.00017 2.04065 R13 2.84288 0.00044 0.00049 -0.00002 0.00048 2.84335 R14 2.89944 -0.00013 -0.00108 0.00005 -0.00103 2.89841 R15 2.07907 0.00013 0.00035 0.00004 0.00039 2.07945 R16 2.07076 -0.00034 0.00009 0.00003 0.00012 2.07088 R17 2.68877 0.00005 -0.00004 -0.00001 -0.00005 2.68872 R18 2.72914 0.00020 0.00009 0.00003 0.00012 2.72926 R19 2.60605 -0.00007 -0.00011 -0.00001 -0.00012 2.60593 R20 2.89258 -0.00003 -0.00008 -0.00006 -0.00014 2.89244 R21 2.78575 0.00008 0.00060 -0.00014 0.00046 2.78621 R22 2.07190 -0.00003 -0.00012 0.00003 -0.00008 2.07181 R23 2.57346 -0.00003 0.00006 -0.00010 -0.00004 2.57341 R24 2.28890 -0.00002 -0.00008 0.00003 -0.00005 2.28886 R25 1.92557 0.00000 0.00007 -0.00001 0.00006 1.92563 R26 1.92834 0.00008 0.00002 -0.00003 -0.00001 1.92833 R27 1.90422 0.00001 0.00002 -0.00002 -0.00001 1.90421 R28 1.84448 -0.00010 -0.00002 -0.00008 -0.00010 1.84438 A1 2.11339 0.00004 0.00001 -0.00001 0.00000 2.11340 A2 2.08162 -0.00002 0.00001 -0.00002 -0.00001 2.08161 A3 2.08817 -0.00001 -0.00002 0.00003 0.00001 2.08818 A4 2.11411 -0.00004 -0.00000 -0.00001 -0.00002 2.11409 A5 2.08521 0.00002 0.00003 -0.00001 0.00002 2.08524 A6 2.08386 0.00003 -0.00003 0.00002 -0.00001 2.08386 A7 2.08066 0.00007 -0.00002 0.00001 -0.00000 2.08066 A8 2.09878 -0.00008 -0.00005 0.00001 -0.00004 2.09874 A9 2.10374 0.00001 0.00006 -0.00002 0.00004 2.10378 A10 2.05169 0.00001 -0.00001 0.00002 0.00001 2.05169 A11 2.11444 -0.00000 0.00000 -0.00000 -0.00000 2.11444 A12 2.11706 -0.00001 0.00001 -0.00002 -0.00001 2.11705 A13 1.91809 -0.00010 -0.00031 0.00006 -0.00026 1.91783 A14 2.24814 -0.00002 -0.00075 0.00015 -0.00060 2.24754 A15 2.11695 0.00012 0.00105 -0.00020 0.00085 2.11781 A16 2.00106 -0.00026 0.00180 -0.00007 0.00174 2.00279 A17 1.94420 0.00045 0.00095 0.00001 0.00097 1.94517 A18 1.90695 -0.00012 -0.00126 0.00006 -0.00121 1.90574 A19 1.88953 -0.00024 0.00009 0.00013 0.00022 1.88975 A20 1.88237 0.00026 -0.00080 -0.00012 -0.00093 1.88144 A21 1.83113 -0.00007 -0.00110 -0.00000 -0.00110 1.83002 A22 2.07070 -0.00015 0.00002 -0.00000 0.00002 2.07072 A23 2.33851 0.00013 -0.00005 0.00001 -0.00005 2.33847 A24 1.87397 0.00002 0.00003 -0.00000 0.00003 1.87399 A25 2.13581 0.00008 -0.00000 -0.00001 -0.00001 2.13581 A26 2.28045 -0.00006 0.00007 -0.00001 0.00006 2.28051 A27 1.86692 -0.00002 -0.00007 0.00002 -0.00005 1.86687 A28 2.23997 -0.00011 0.00146 0.00000 0.00148 2.24146 A29 1.85559 -0.00007 0.00007 -0.00003 0.00004 1.85563 A30 2.18760 0.00018 -0.00159 0.00003 -0.00154 2.18606 A31 1.93530 0.00025 -0.00029 -0.00019 -0.00048 1.93482 A32 1.94114 -0.00019 0.00101 -0.00001 0.00100 1.94215 A33 1.90973 -0.00006 0.00026 -0.00003 0.00023 1.90996 A34 1.93233 -0.00012 -0.00184 0.00031 -0.00153 1.93080 A35 1.87766 -0.00002 0.00083 -0.00012 0.00071 1.87837 A36 1.86513 0.00014 0.00005 0.00004 0.00009 1.86522 A37 1.93568 -0.00005 -0.00022 0.00005 -0.00017 1.93550 A38 2.21425 0.00004 -0.00005 -0.00009 -0.00015 2.21410 A39 2.13209 0.00001 0.00019 0.00006 0.00026 2.13234 A40 1.91450 0.00004 -0.00010 -0.00001 -0.00011 1.91439 A41 1.90826 -0.00012 0.00003 -0.00004 -0.00001 1.90825 A42 1.86319 0.00002 0.00040 0.00010 0.00050 1.86369 A43 1.91020 0.00017 0.00028 -0.00004 0.00023 1.91044 A44 2.18296 -0.00010 -0.00027 0.00001 -0.00026 2.18270 A45 2.19002 -0.00007 -0.00001 0.00003 0.00002 2.19004 A46 1.85205 -0.00000 0.00009 -0.00003 0.00006 1.85211 D1 -0.00025 -0.00001 -0.00026 0.00005 -0.00022 -0.00047 D2 3.14078 -0.00001 -0.00001 -0.00004 -0.00005 3.14073 D3 -3.14006 0.00000 -0.00031 0.00025 -0.00006 -3.14012 D4 0.00097 0.00000 -0.00005 0.00016 0.00011 0.00107 D5 0.00127 0.00001 -0.00005 0.00005 -0.00001 0.00126 D6 -3.13697 0.00001 -0.00018 0.00019 0.00001 -3.13696 D7 3.14107 0.00000 -0.00001 -0.00016 -0.00016 3.14091 D8 0.00283 0.00000 -0.00014 -0.00001 -0.00015 0.00268 D9 0.00011 0.00001 0.00047 -0.00009 0.00038 0.00049 D10 3.14100 0.00000 0.00024 -0.00005 0.00020 3.14120 D11 -3.14092 0.00001 0.00022 -0.00001 0.00021 -3.14070 D12 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00000 D13 -0.00210 -0.00002 0.00014 -0.00009 0.00005 -0.00205 D14 3.13829 0.00002 -0.00083 0.00025 -0.00058 3.13771 D15 3.13613 -0.00002 0.00027 -0.00023 0.00004 3.13616 D16 -0.00667 0.00002 -0.00069 0.00010 -0.00059 -0.00726 D17 -0.00102 -0.00002 -0.00038 0.00004 -0.00034 -0.00136 D18 -3.14107 0.00000 0.00034 -0.00004 0.00029 -3.14077 D19 3.14127 -0.00001 -0.00016 0.00000 -0.00015 3.14112 D20 0.00123 0.00001 0.00057 -0.00009 0.00048 0.00171 D21 3.13954 -0.00009 -0.00231 0.00019 -0.00211 3.13743 D22 0.00399 -0.00007 0.00076 -0.00007 0.00069 0.00468 D23 -0.00123 -0.00023 -0.00135 0.00047 -0.00087 -0.00209 D24 -3.13678 -0.00021 0.00172 0.00021 0.00193 -3.13484 D25 -0.00303 0.00005 -0.00063 -0.00002 -0.00065 -0.00368 D26 3.13743 -0.00004 -0.00091 -0.00039 -0.00130 3.13613 D27 3.13781 0.00018 -0.00151 -0.00027 -0.00179 3.13602 D28 -0.00491 0.00009 -0.00179 -0.00065 -0.00244 -0.00735 D29 0.70611 -0.00025 -0.06673 -0.00062 -0.06735 0.63876 D30 -2.44259 -0.00029 -0.07031 -0.00031 -0.07063 -2.51323 D31 -1.44718 -0.00009 -0.06904 -0.00075 -0.06978 -1.51696 D32 1.68730 -0.00012 -0.07263 -0.00044 -0.07306 1.61424 D33 2.82101 -0.00018 -0.06748 -0.00078 -0.06827 2.75274 D34 -0.32769 -0.00021 -0.07107 -0.00048 -0.07155 -0.39924 D35 2.92574 -0.00011 0.00843 -0.00046 0.00796 2.93370 D36 -1.19918 -0.00022 0.00657 -0.00021 0.00636 -1.19281 D37 0.85734 -0.00020 0.00741 -0.00018 0.00723 0.86457 D38 -1.17514 0.00010 0.01108 -0.00040 0.01068 -1.16446 D39 0.98312 -0.00001 0.00922 -0.00014 0.00908 0.99220 D40 3.03964 0.00001 0.01007 -0.00011 0.00995 3.04959 D41 0.79741 0.00002 0.00945 -0.00040 0.00905 0.80646 D42 2.95567 -0.00009 0.00760 -0.00014 0.00745 2.96313 D43 -1.27099 -0.00007 0.00844 -0.00012 0.00832 -1.26267 D44 0.00203 0.00002 0.00008 0.00004 0.00013 0.00216 D45 -3.14079 0.00001 -0.00049 0.00011 -0.00037 -3.14116 D46 -3.13865 -0.00001 0.00081 -0.00021 0.00060 -3.13805 D47 0.00171 -0.00002 0.00024 -0.00014 0.00010 0.00181 D48 3.13921 0.00002 0.00028 -0.00018 0.00010 3.13931 D49 0.00343 0.00005 0.00319 -0.00043 0.00277 0.00620 D50 -0.00349 0.00006 -0.00061 0.00013 -0.00048 -0.00397 D51 -3.13927 0.00008 0.00230 -0.00012 0.00219 -3.13708 D52 3.14094 -0.00004 -0.00041 0.00017 -0.00024 3.14071 D53 0.00049 0.00005 -0.00014 0.00055 0.00041 0.00090 D54 0.00072 -0.00002 0.00023 0.00010 0.00032 0.00104 D55 -3.13974 0.00007 0.00050 0.00047 0.00097 -3.13877 D56 -2.94675 -0.00009 0.01107 -0.00168 0.00939 -2.93736 D57 0.24638 -0.00011 0.01284 -0.00204 0.01079 0.25718 D58 1.17313 0.00006 0.01128 -0.00176 0.00953 1.18266 D59 -1.91692 0.00003 0.01305 -0.00212 0.01093 -1.90599 D60 -0.85904 -0.00003 0.01174 -0.00191 0.00983 -0.84920 D61 2.33409 -0.00006 0.01351 -0.00227 0.01124 2.34533 D62 -3.13742 -0.00010 0.00822 0.00008 0.00830 -3.12912 D63 -1.09981 -0.00013 0.00866 0.00017 0.00883 -1.09098 D64 -0.97746 0.00001 0.00725 0.00005 0.00730 -0.97016 D65 1.06014 -0.00002 0.00769 0.00015 0.00783 1.06798 D66 1.06244 -0.00000 0.00730 0.00009 0.00739 1.06983 D67 3.10005 -0.00003 0.00774 0.00019 0.00792 3.10797 D68 -3.08660 -0.00002 0.00248 -0.00029 0.00219 -3.08441 D69 0.00629 0.00001 0.00081 0.00004 0.00085 0.00714 Item Value Threshold Converged? Maximum Force 0.000448 0.002500 YES RMS Force 0.000116 0.001667 YES Maximum Displacement 0.173816 0.010000 NO RMS Displacement 0.045820 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409979 0.000000 3 C 1.389451 2.437587 0.000000 4 C 2.438829 1.390329 2.846185 0.000000 5 C 4.596634 4.588875 3.647946 3.628441 0.000000 6 C 4.667759 5.384471 3.296289 5.040905 2.592464 7 C 2.411312 2.803805 1.406025 2.472207 2.255766 8 C 2.766432 2.385049 2.432945 1.398695 2.255478 9 C 3.821198 4.218141 2.623592 3.650649 1.373851 10 C 5.995163 6.620934 4.652352 6.130363 3.113728 11 C 6.903732 7.731952 5.532975 7.421766 4.617064 12 N 6.882444 7.309041 5.587698 6.591183 3.090267 13 N 4.123820 3.719993 3.572575 2.524215 1.383577 14 O 8.013110 8.772373 6.674245 8.382748 5.423390 15 O 6.953508 7.938579 5.589441 7.800987 5.295251 16 H 1.086706 2.160358 2.145961 3.412793 5.629415 17 H 2.162565 1.086666 3.413066 2.144068 5.617118 18 H 2.152875 3.422264 1.087291 3.933388 4.212392 19 H 3.429257 2.163084 3.933436 1.087251 4.169668 20 H 5.675287 5.640220 4.690193 4.604167 1.079863 21 H 5.084435 5.837649 3.739991 5.531458 3.116291 22 H 4.319522 5.263114 2.945028 5.189183 3.417965 23 H 5.966939 6.500880 4.714391 5.971845 3.132724 24 H 7.769413 8.182111 6.478512 7.433670 3.908161 25 H 7.171956 7.657236 5.857667 6.988584 3.563333 26 H 4.875592 4.230039 4.493163 2.885318 2.128709 27 H 8.632448 9.486125 7.289297 9.184495 6.312937 6 7 8 9 10 6 C 0.000000 7 C 2.618840 0.000000 8 C 3.766243 1.422810 0.000000 9 C 1.504637 1.444261 2.310273 0.000000 10 C 1.533771 3.856397 4.791945 2.559071 0.000000 11 C 2.523276 5.031273 6.138624 3.882597 1.530614 12 N 2.483447 4.547960 5.194005 3.106826 1.474401 13 N 3.724990 2.251875 1.378998 2.257154 4.419015 14 O 3.716159 6.098353 7.088023 4.907568 2.384144 15 O 2.857434 5.335742 6.586474 4.352213 2.456400 16 H 5.397096 3.397761 3.852973 4.746445 6.740530 17 H 6.462801 3.890296 3.375014 5.303040 7.699305 18 H 3.111941 2.170864 3.427428 2.963257 4.469728 19 H 5.936491 3.459378 2.172206 4.479291 6.924194 20 H 3.004210 3.315939 3.274438 2.216252 3.055233 21 H 1.100400 3.171112 4.291923 2.164662 2.149838 22 H 1.095863 2.737608 4.078521 2.132806 2.140308 23 H 2.161792 3.890356 4.687509 2.737824 1.096356 24 H 3.367868 5.446312 6.044385 4.021141 2.055354 25 H 2.703806 4.892107 5.602300 3.480997 2.052162 26 H 4.648188 3.227754 2.128404 3.222427 5.191976 27 H 4.397567 6.839521 7.910989 5.700776 3.216785 11 12 13 14 15 11 C 0.000000 12 N 2.471159 0.000000 13 N 5.904690 4.462998 0.000000 14 O 1.361791 2.936620 6.713740 0.000000 15 O 1.211210 3.381162 6.534356 2.253469 0.000000 16 H 7.485975 7.731154 5.209386 8.613306 7.401573 17 H 8.792342 8.389252 4.643880 9.825622 8.973668 18 H 5.069364 5.568456 4.422735 6.260087 4.933538 19 H 8.288846 7.237820 2.864484 9.185489 8.743148 20 H 4.556662 2.553502 2.152819 5.180995 5.366880 21 H 2.798383 2.689979 4.237815 4.084530 2.809531 22 H 2.625799 3.402347 4.352440 3.850961 2.681092 23 H 2.135615 2.077025 4.298725 2.543297 3.186018 24 H 2.640818 1.019000 5.239672 2.599622 3.676036 25 H 2.679381 1.020427 4.923010 3.303805 3.287580 26 H 6.709901 5.038570 1.007667 7.420803 7.410042 27 H 1.882825 3.774071 7.607363 0.976006 2.279405 16 17 18 19 20 16 H 0.000000 17 H 2.475945 0.000000 18 H 2.474684 4.307148 0.000000 19 H 4.314515 2.486156 5.020631 0.000000 20 H 6.702868 6.649383 5.169121 5.016679 0.000000 21 H 5.756645 6.897417 3.466241 6.419932 3.422088 22 H 4.880190 6.299560 2.460363 6.178727 3.978710 23 H 6.733276 7.550267 4.638828 6.713600 3.101723 24 H 8.610741 9.256262 6.432714 8.038009 3.241555 25 H 7.982655 8.737199 5.763173 7.659156 3.065118 26 H 5.958008 5.016441 5.393096 2.840466 2.525975 27 H 9.150936 10.529679 6.758864 10.027821 6.099438 21 22 23 24 25 21 H 0.000000 22 H 1.740695 0.000000 23 H 3.057110 2.547909 0.000000 24 H 3.622881 4.167844 2.369847 0.000000 25 H 2.477753 3.631119 2.930159 1.637094 0.000000 26 H 5.126696 5.329237 5.013338 5.725284 5.512369 27 H 4.637342 4.393812 3.460085 3.428994 3.967877 26 27 26 H 0.000000 27 H 8.344873 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335082 -1.864817 0.060032 2 6 0 -4.266644 -0.823758 0.250900 3 6 0 -1.984249 -1.594571 -0.121056 4 6 0 -3.864435 0.507051 0.264764 5 6 0 -0.473047 1.725418 -0.159096 6 6 0 1.045503 -0.349543 -0.489876 7 6 0 -1.544270 -0.259194 -0.111414 8 6 0 -2.503596 0.773610 0.081977 9 6 0 -0.254150 0.372855 -0.259707 10 6 0 2.261401 0.280288 0.201034 11 6 0 3.463168 -0.666697 0.159145 12 7 0 2.604369 1.581668 -0.401163 13 7 0 -1.818894 1.970146 0.048483 14 8 0 4.454852 -0.229749 0.983837 15 8 0 3.589439 -1.649975 -0.536736 16 1 0 -3.682895 -2.894336 0.053193 17 1 0 -5.317135 -1.064953 0.389228 18 1 0 -1.278328 -2.407759 -0.271397 19 1 0 -4.582548 1.310095 0.411556 20 1 0 0.241269 2.532719 -0.223311 21 1 0 1.268937 -0.443722 -1.563230 22 1 0 0.952989 -1.380720 -0.130669 23 1 0 2.024682 0.469756 1.254630 24 1 0 3.420744 1.972180 0.067233 25 1 0 2.863278 1.443929 -1.378540 26 1 0 -2.230868 2.883053 0.159253 27 1 0 5.199629 -0.849006 0.863773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4533434 0.2922200 0.2521396 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.3645302246 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355482796 A.U. after 12 cycles Convg = 0.3756D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000201913 RMS 0.000050854 Step number 20 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.97D-01 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00112 0.00450 0.00516 0.00822 0.01736 Eigenvalues --- 0.01936 0.01949 0.01957 0.01964 0.01985 Eigenvalues --- 0.01988 0.02068 0.02190 0.02292 0.02403 Eigenvalues --- 0.03147 0.03988 0.04061 0.04120 0.04321 Eigenvalues --- 0.04400 0.05032 0.05342 0.05571 0.06971 Eigenvalues --- 0.09995 0.13436 0.15066 0.15555 0.15926 Eigenvalues --- 0.15995 0.16000 0.16003 0.16009 0.16100 Eigenvalues --- 0.16322 0.17707 0.19301 0.21886 0.22065 Eigenvalues --- 0.22479 0.22590 0.23698 0.24114 0.24350 Eigenvalues --- 0.25065 0.27038 0.30171 0.32383 0.34262 Eigenvalues --- 0.34407 0.34596 0.34940 0.35779 0.38373 Eigenvalues --- 0.40493 0.41986 0.42989 0.43490 0.43856 Eigenvalues --- 0.43955 0.44002 0.44044 0.44047 0.44063 Eigenvalues --- 0.44118 0.44408 0.44621 0.45956 0.47655 Eigenvalues --- 0.52418 0.53615 0.55227 0.67030 0.98590 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.657 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.31665 0.27890 -0.64210 0.46550 -0.43757 DIIS coeff's: -0.01761 0.03428 0.07486 -0.11304 -0.27928 DIIS coeff's: 0.28580 0.03360 Cosine: 0.540 > 0.500 Length: 1.002 GDIIS step was calculated using 12 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01502997 RMS(Int)= 0.00006668 Iteration 2 RMS(Cart)= 0.00011495 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66447 0.00001 -0.00001 -0.00002 -0.00003 2.66445 R2 2.62568 -0.00003 0.00002 0.00002 0.00004 2.62572 R3 2.05358 0.00001 -0.00001 -0.00002 -0.00003 2.05355 R4 2.62734 -0.00003 0.00000 0.00002 0.00003 2.62737 R5 2.05350 0.00001 -0.00000 -0.00001 -0.00001 2.05349 R6 2.65700 0.00002 -0.00005 -0.00002 -0.00007 2.65693 R7 2.05468 0.00000 -0.00002 -0.00002 -0.00004 2.05464 R8 2.64315 0.00002 0.00002 -0.00001 0.00001 2.64316 R9 2.05461 0.00001 -0.00001 -0.00001 -0.00003 2.05458 R10 2.59620 0.00016 0.00003 -0.00011 -0.00008 2.59612 R11 2.61458 0.00003 0.00010 0.00001 0.00011 2.61469 R12 2.04065 -0.00002 -0.00008 -0.00001 -0.00009 2.04055 R13 2.84335 0.00020 0.00012 -0.00013 -0.00001 2.84335 R14 2.89841 -0.00005 -0.00017 -0.00011 -0.00029 2.89812 R15 2.07945 0.00006 0.00025 -0.00006 0.00019 2.07964 R16 2.07088 -0.00015 -0.00006 0.00005 -0.00001 2.07087 R17 2.68872 0.00002 -0.00004 -0.00002 -0.00006 2.68867 R18 2.72926 0.00008 0.00028 -0.00003 0.00024 2.72950 R19 2.60593 -0.00001 -0.00010 0.00002 -0.00007 2.60586 R20 2.89244 -0.00002 0.00031 -0.00004 0.00027 2.89272 R21 2.78621 0.00009 -0.00020 -0.00011 -0.00031 2.78591 R22 2.07181 -0.00002 0.00001 0.00008 0.00009 2.07190 R23 2.57341 -0.00004 0.00014 -0.00022 -0.00008 2.57333 R24 2.28886 -0.00001 -0.00011 0.00005 -0.00007 2.28879 R25 1.92563 0.00001 -0.00003 -0.00004 -0.00007 1.92556 R26 1.92833 0.00004 -0.00003 -0.00001 -0.00004 1.92829 R27 1.90421 0.00001 0.00000 -0.00002 -0.00001 1.90420 R28 1.84438 -0.00004 -0.00011 -0.00011 -0.00022 1.84416 A1 2.11340 0.00001 -0.00003 -0.00001 -0.00004 2.11335 A2 2.08161 -0.00001 0.00002 -0.00002 0.00000 2.08161 A3 2.08818 -0.00000 0.00001 0.00003 0.00004 2.08822 A4 2.11409 -0.00002 0.00003 0.00000 0.00003 2.11412 A5 2.08524 0.00000 0.00004 -0.00002 0.00002 2.08525 A6 2.08386 0.00001 -0.00007 0.00002 -0.00005 2.08381 A7 2.08066 0.00003 -0.00002 -0.00001 -0.00003 2.08063 A8 2.09874 -0.00003 -0.00003 0.00003 -0.00000 2.09874 A9 2.10378 -0.00000 0.00006 -0.00002 0.00003 2.10381 A10 2.05169 0.00001 -0.00001 0.00001 0.00001 2.05170 A11 2.11444 -0.00000 -0.00007 0.00001 -0.00006 2.11437 A12 2.11705 -0.00000 0.00008 -0.00002 0.00005 2.11711 A13 1.91783 -0.00007 -0.00007 0.00005 -0.00003 1.91781 A14 2.24754 -0.00004 -0.00005 0.00018 0.00014 2.24769 A15 2.11781 0.00011 0.00011 -0.00024 -0.00012 2.11769 A16 2.00279 -0.00003 0.00059 -0.00012 0.00048 2.00327 A17 1.94517 0.00018 0.00037 -0.00022 0.00018 1.94535 A18 1.90574 -0.00009 -0.00060 0.00035 -0.00027 1.90547 A19 1.88975 -0.00013 -0.00030 0.00038 0.00011 1.88986 A20 1.88144 0.00009 0.00016 -0.00040 -0.00026 1.88118 A21 1.83002 -0.00001 -0.00035 0.00003 -0.00033 1.82970 A22 2.07072 -0.00005 0.00008 0.00003 0.00011 2.07083 A23 2.33847 0.00003 -0.00007 -0.00002 -0.00008 2.33838 A24 1.87399 0.00002 -0.00001 -0.00001 -0.00003 1.87397 A25 2.13581 0.00002 -0.00005 -0.00003 -0.00008 2.13573 A26 2.28051 -0.00001 0.00006 0.00001 0.00006 2.28057 A27 1.86687 -0.00002 -0.00001 0.00002 0.00002 1.86689 A28 2.24146 0.00001 0.00075 -0.00001 0.00078 2.24224 A29 1.85563 -0.00002 -0.00004 0.00001 -0.00001 1.85562 A30 2.18606 0.00001 -0.00082 0.00001 -0.00077 2.18529 A31 1.93482 0.00011 -0.00022 -0.00006 -0.00028 1.93454 A32 1.94215 -0.00006 0.00018 0.00025 0.00043 1.94258 A33 1.90996 -0.00003 0.00013 -0.00031 -0.00017 1.90978 A34 1.93080 -0.00006 -0.00018 0.00050 0.00032 1.93112 A35 1.87837 -0.00002 -0.00012 -0.00028 -0.00039 1.87798 A36 1.86522 0.00005 0.00021 -0.00012 0.00008 1.86530 A37 1.93550 -0.00003 -0.00024 0.00002 -0.00022 1.93529 A38 2.21410 0.00003 0.00022 0.00001 0.00023 2.21433 A39 2.13234 -0.00000 0.00002 -0.00000 0.00001 2.13236 A40 1.91439 0.00004 0.00026 -0.00012 0.00014 1.91453 A41 1.90825 -0.00003 0.00022 -0.00004 0.00019 1.90843 A42 1.86369 -0.00002 0.00028 -0.00002 0.00025 1.86395 A43 1.91044 0.00008 0.00011 -0.00007 0.00005 1.91048 A44 2.18270 -0.00004 -0.00018 0.00003 -0.00015 2.18255 A45 2.19004 -0.00004 0.00006 0.00003 0.00010 2.19014 A46 1.85211 0.00000 0.00012 -0.00009 0.00003 1.85214 D1 -0.00047 -0.00000 -0.00005 0.00001 -0.00004 -0.00050 D2 3.14073 -0.00000 -0.00000 0.00004 0.00004 3.14076 D3 -3.14012 0.00000 -0.00004 0.00003 -0.00001 -3.14013 D4 0.00107 0.00000 0.00001 0.00005 0.00006 0.00113 D5 0.00126 0.00001 0.00009 -0.00002 0.00007 0.00134 D6 -3.13696 0.00000 0.00010 -0.00020 -0.00010 -3.13707 D7 3.14091 0.00000 0.00008 -0.00003 0.00005 3.14096 D8 0.00268 -0.00000 0.00009 -0.00022 -0.00013 0.00255 D9 0.00049 0.00000 0.00022 -0.00009 0.00013 0.00062 D10 3.14120 0.00000 -0.00011 0.00001 -0.00010 3.14110 D11 -3.14070 0.00000 0.00018 -0.00012 0.00006 -3.14065 D12 0.00000 -0.00000 -0.00015 -0.00002 -0.00017 -0.00017 D13 -0.00205 -0.00001 -0.00031 0.00011 -0.00020 -0.00225 D14 3.13771 0.00000 -0.00040 0.00003 -0.00037 3.13734 D15 3.13616 -0.00001 -0.00031 0.00029 -0.00003 3.13614 D16 -0.00726 0.00001 -0.00041 0.00021 -0.00019 -0.00745 D17 -0.00136 -0.00000 -0.00046 0.00019 -0.00027 -0.00163 D18 -3.14077 0.00000 -0.00017 -0.00007 -0.00024 -3.14101 D19 3.14112 -0.00000 -0.00012 0.00009 -0.00004 3.14108 D20 0.00171 0.00000 0.00016 -0.00017 -0.00001 0.00170 D21 3.13743 -0.00004 -0.00077 0.00044 -0.00029 3.13714 D22 0.00468 -0.00003 0.00017 -0.00023 -0.00006 0.00462 D23 -0.00209 -0.00009 -0.00013 0.00084 0.00074 -0.00135 D24 -3.13484 -0.00008 0.00082 0.00016 0.00097 -3.13387 D25 -0.00368 0.00003 0.00004 0.00028 0.00033 -0.00335 D26 3.13613 -0.00002 -0.00093 -0.00086 -0.00179 3.13434 D27 3.13602 0.00008 -0.00055 -0.00007 -0.00061 3.13541 D28 -0.00735 0.00003 -0.00153 -0.00122 -0.00273 -0.01008 D29 0.63876 -0.00010 -0.02082 -0.00119 -0.02202 0.61673 D30 -2.51323 -0.00011 -0.02188 -0.00040 -0.02229 -2.53552 D31 -1.51696 -0.00004 -0.02128 -0.00142 -0.02269 -1.53965 D32 1.61424 -0.00005 -0.02234 -0.00063 -0.02295 1.59129 D33 2.75274 -0.00007 -0.02070 -0.00154 -0.02223 2.73051 D34 -0.39924 -0.00008 -0.02176 -0.00074 -0.02250 -0.42174 D35 2.93370 -0.00007 0.00314 -0.00134 0.00180 2.93551 D36 -1.19281 -0.00011 0.00288 -0.00057 0.00232 -1.19050 D37 0.86457 -0.00010 0.00333 -0.00077 0.00257 0.86714 D38 -1.16446 0.00003 0.00391 -0.00143 0.00247 -1.16199 D39 0.99220 -0.00001 0.00364 -0.00065 0.00299 0.99519 D40 3.04959 0.00000 0.00410 -0.00085 0.00324 3.05283 D41 0.80646 -0.00000 0.00344 -0.00141 0.00202 0.80848 D42 2.96313 -0.00004 0.00317 -0.00063 0.00254 2.96566 D43 -1.26267 -0.00003 0.00362 -0.00083 0.00279 -1.25988 D44 0.00216 0.00001 0.00050 -0.00020 0.00031 0.00247 D45 -3.14116 0.00000 0.00027 0.00000 0.00029 -3.14087 D46 -3.13805 0.00000 0.00057 -0.00014 0.00044 -3.13761 D47 0.00181 -0.00001 0.00034 0.00007 0.00041 0.00223 D48 3.13931 0.00001 -0.00023 0.00018 -0.00006 3.13924 D49 0.00620 0.00002 0.00059 -0.00047 0.00015 0.00634 D50 -0.00397 0.00002 -0.00032 0.00010 -0.00022 -0.00419 D51 -3.13708 0.00003 0.00050 -0.00055 -0.00001 -3.13709 D52 3.14071 -0.00002 -0.00050 0.00002 -0.00048 3.14022 D53 0.00090 0.00003 0.00048 0.00116 0.00165 0.00255 D54 0.00104 -0.00001 -0.00024 -0.00021 -0.00046 0.00058 D55 -3.13877 0.00004 0.00073 0.00094 0.00167 -3.13709 D56 -2.93736 -0.00006 0.00100 -0.00372 -0.00272 -2.94008 D57 0.25718 -0.00007 0.00117 -0.00443 -0.00325 0.25392 D58 1.18266 -0.00001 0.00104 -0.00434 -0.00330 1.17936 D59 -1.90599 -0.00002 0.00121 -0.00505 -0.00383 -1.90982 D60 -0.84920 -0.00004 0.00097 -0.00431 -0.00334 -0.85254 D61 2.34533 -0.00005 0.00115 -0.00502 -0.00387 2.34146 D62 -3.12912 -0.00004 0.00384 0.00016 0.00399 -3.12513 D63 -1.09098 -0.00006 0.00445 0.00004 0.00449 -1.08649 D64 -0.97016 0.00001 0.00355 0.00061 0.00416 -0.96600 D65 1.06798 -0.00000 0.00417 0.00049 0.00466 1.07264 D66 1.06983 -0.00001 0.00344 0.00047 0.00391 1.07374 D67 3.10797 -0.00002 0.00406 0.00035 0.00440 3.11237 D68 -3.08441 -0.00001 0.00072 -0.00068 0.00005 -3.08436 D69 0.00714 -0.00000 0.00057 -0.00000 0.00056 0.00770 Item Value Threshold Converged? Maximum Force 0.000202 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.055620 0.010000 NO RMS Displacement 0.015025 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409965 0.000000 3 C 1.389473 2.437564 0.000000 4 C 2.438851 1.390344 2.846179 0.000000 5 C 4.596696 4.588929 3.647948 3.628513 0.000000 6 C 4.666945 5.383841 3.295404 5.040561 2.592908 7 C 2.411278 2.803714 1.405989 2.472130 2.255823 8 C 2.766490 2.385070 2.432968 1.398699 2.255533 9 C 3.821276 4.218187 2.623631 3.650702 1.373806 10 C 6.004872 6.628868 4.661475 6.135484 3.108793 11 C 6.913928 7.740183 5.542271 7.426922 4.613132 12 N 6.883677 7.310080 5.588655 6.591801 3.088755 13 N 4.123835 3.719995 3.572540 2.524221 1.383635 14 O 8.032133 8.788181 6.690977 8.392812 5.416618 15 O 6.955213 7.939816 5.590952 7.801603 5.294153 16 H 1.086692 2.160335 2.145991 3.412799 5.629462 17 H 2.162558 1.086658 3.413055 2.144043 5.617157 18 H 2.152874 3.422225 1.087270 3.933360 4.212343 19 H 3.429233 2.163047 3.933415 1.087236 4.169809 20 H 5.675303 5.640194 4.690181 4.604133 1.079814 21 H 5.067762 5.825155 3.723068 5.524413 3.124979 22 H 4.325174 5.266804 2.951374 5.190900 3.415201 23 H 5.989690 6.519820 4.735512 5.984308 3.122149 24 H 7.777008 8.189282 6.484925 7.439245 3.906258 25 H 7.160131 7.646340 5.846757 6.979921 3.563201 26 H 4.875678 4.230144 4.493166 2.885426 2.128675 27 H 8.650024 9.500640 7.304543 9.193565 6.306989 6 7 8 9 10 6 C 0.000000 7 C 2.618429 0.000000 8 C 3.766061 1.422781 0.000000 9 C 1.504633 1.444389 2.310331 0.000000 10 C 1.533619 3.861883 4.795255 2.559330 0.000000 11 C 2.523024 5.036413 6.141813 3.882873 1.530759 12 N 2.483556 4.548424 5.194224 3.106233 1.474240 13 N 3.725187 2.251837 1.378962 2.257145 4.417653 14 O 3.716065 6.107647 7.094219 4.908378 2.384054 15 O 2.856953 5.336418 6.586721 4.351864 2.456642 16 H 5.396166 3.397730 3.853017 4.746516 6.751646 17 H 6.462146 3.890199 3.375007 5.303076 7.707744 18 H 3.110832 2.170834 3.427422 2.963252 4.480159 19 H 5.936306 3.459323 2.172230 4.479376 6.928168 20 H 3.005097 3.315977 3.274395 2.216242 3.044874 21 H 1.100499 3.162118 4.287871 2.164863 2.149859 22 H 1.095856 2.740574 4.079352 2.132602 2.139977 23 H 2.161566 3.903250 4.695732 2.739070 1.096403 24 H 3.367883 5.450769 6.048388 4.022035 2.055278 25 H 2.702137 4.883922 5.595257 3.476702 2.052134 26 H 4.648434 3.227725 2.128415 3.222368 5.188922 27 H 4.397359 6.847720 7.916429 5.701366 3.216673 11 12 13 14 15 11 C 0.000000 12 N 2.471419 0.000000 13 N 5.903539 4.462401 0.000000 14 O 1.361747 2.934919 6.711911 0.000000 15 O 1.211176 3.382950 6.533775 2.253407 0.000000 16 H 7.498066 7.732609 5.209386 8.635986 7.403731 17 H 8.801293 8.390419 4.643858 9.843042 8.975062 18 H 5.080506 5.569448 4.422666 6.279616 4.935522 19 H 8.292900 7.238368 2.864570 9.193594 8.743569 20 H 4.548421 2.550611 2.152760 5.165732 5.365233 21 H 2.796970 2.691680 4.241657 4.082887 2.807979 22 H 2.625995 3.402402 4.350791 3.851721 2.680732 23 H 2.135481 2.076979 4.296019 2.544136 3.185086 24 H 2.639430 1.018962 5.240683 2.596052 3.675645 25 H 2.681918 1.020407 4.919952 3.304711 3.292313 26 H 6.707125 5.037650 1.007659 7.415877 7.409079 27 H 1.882721 3.772861 7.605621 0.975888 2.279353 16 17 18 19 20 16 H 0.000000 17 H 2.475942 0.000000 18 H 2.474719 4.307132 0.000000 19 H 4.314462 2.486051 5.020588 0.000000 20 H 6.702878 6.649332 5.169089 5.016705 0.000000 21 H 5.737300 6.884311 3.445200 6.415316 3.437474 22 H 4.886909 6.303378 2.469515 6.179590 3.974567 23 H 6.759147 7.570391 4.662398 6.723321 3.078753 24 H 8.619182 9.264060 6.439137 8.043221 3.234642 25 H 7.969754 8.725713 5.751767 7.651455 3.071371 26 H 5.958080 5.016531 5.393051 2.840691 2.525775 27 H 9.172216 10.545832 6.776903 10.035120 6.086370 21 22 23 24 25 21 H 0.000000 22 H 1.740550 0.000000 23 H 3.057199 2.546324 0.000000 24 H 3.623205 4.167528 2.371344 0.000000 25 H 2.477445 3.630830 2.930243 1.637202 0.000000 26 H 5.133006 5.326734 5.006648 5.725183 5.510919 27 H 4.635341 4.394621 3.460476 3.425543 3.969722 26 27 26 H 0.000000 27 H 8.340343 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342521 -1.860748 0.054276 2 6 0 -4.271848 -0.817244 0.242561 3 6 0 -1.990145 -1.594136 -0.120740 4 6 0 -3.865874 0.512395 0.259917 5 6 0 -0.469104 1.721468 -0.147762 6 6 0 1.044296 -0.358476 -0.474299 7 6 0 -1.546430 -0.260066 -0.107385 8 6 0 -2.503528 0.775296 0.083128 9 6 0 -0.253686 0.368438 -0.248995 10 6 0 2.264984 0.282599 0.197214 11 6 0 3.466423 -0.665306 0.161940 12 7 0 2.603395 1.574165 -0.427860 13 7 0 -1.815249 1.969846 0.053852 14 8 0 4.465363 -0.213137 0.969415 15 8 0 3.586392 -1.661612 -0.516240 16 1 0 -3.693282 -2.889229 0.044594 17 1 0 -5.323604 -1.055543 0.376162 18 1 0 -1.285925 -2.409140 -0.269062 19 1 0 -4.582349 1.317257 0.404631 20 1 0 0.247582 2.526868 -0.208500 21 1 0 1.260817 -0.472698 -1.547225 22 1 0 0.953552 -1.382875 -0.095784 23 1 0 2.036004 0.488585 1.249467 24 1 0 3.425359 1.970288 0.025733 25 1 0 2.851066 1.421737 -1.405947 26 1 0 -2.224756 2.883777 0.165261 27 1 0 5.209067 -0.834416 0.854206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4584155 0.2918452 0.2517847 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.3079276495 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355489413 A.U. after 10 cycles Convg = 0.7886D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000168794 RMS 0.000039090 Step number 21 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 5.73D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00110 0.00302 0.00500 0.00710 0.01731 Eigenvalues --- 0.01936 0.01948 0.01957 0.01964 0.01984 Eigenvalues --- 0.01988 0.02075 0.02193 0.02292 0.02393 Eigenvalues --- 0.03204 0.03994 0.04078 0.04140 0.04356 Eigenvalues --- 0.04420 0.05023 0.05358 0.05572 0.06996 Eigenvalues --- 0.10000 0.13470 0.15144 0.15681 0.15929 Eigenvalues --- 0.15996 0.16000 0.16004 0.16009 0.16247 Eigenvalues --- 0.16343 0.17748 0.19291 0.21851 0.22028 Eigenvalues --- 0.22499 0.22578 0.23909 0.24126 0.24332 Eigenvalues --- 0.25069 0.26954 0.30119 0.32292 0.34281 Eigenvalues --- 0.34486 0.34579 0.35217 0.35764 0.38369 Eigenvalues --- 0.40497 0.41888 0.43106 0.43560 0.43856 Eigenvalues --- 0.43968 0.44001 0.44042 0.44062 0.44080 Eigenvalues --- 0.44146 0.44415 0.44615 0.46095 0.47736 Eigenvalues --- 0.52469 0.53626 0.55249 0.67682 0.98728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.428 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.13383 -2.87364 0.58396 -0.14461 0.16770 DIIS coeff's: 0.11428 -0.01197 0.00316 0.02729 Cosine: 0.909 > 0.500 Length: 1.116 GDIIS step was calculated using 9 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01404911 RMS(Int)= 0.00010241 Iteration 2 RMS(Cart)= 0.00012853 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66445 0.00001 -0.00002 0.00002 0.00000 2.66445 R2 2.62572 -0.00002 0.00001 -0.00001 0.00001 2.62573 R3 2.05355 0.00002 -0.00002 0.00001 -0.00001 2.05354 R4 2.62737 -0.00002 0.00000 -0.00001 -0.00001 2.62736 R5 2.05349 0.00002 -0.00000 0.00001 0.00000 2.05349 R6 2.65693 0.00001 -0.00005 -0.00002 -0.00007 2.65686 R7 2.05464 0.00002 -0.00004 0.00003 -0.00001 2.05464 R8 2.64316 0.00001 0.00001 0.00001 0.00002 2.64318 R9 2.05458 0.00002 -0.00002 0.00002 -0.00001 2.05457 R10 2.59612 0.00015 -0.00009 0.00011 0.00002 2.59614 R11 2.61469 0.00003 0.00013 0.00002 0.00015 2.61485 R12 2.04055 0.00002 -0.00013 0.00005 -0.00008 2.04047 R13 2.84335 0.00017 0.00002 0.00015 0.00017 2.84352 R14 2.89812 -0.00003 -0.00019 0.00006 -0.00013 2.89799 R15 2.07964 0.00003 0.00026 -0.00002 0.00025 2.07989 R16 2.07087 -0.00009 -0.00016 -0.00003 -0.00019 2.07068 R17 2.68867 0.00002 -0.00004 0.00001 -0.00003 2.68863 R18 2.72950 -0.00001 0.00040 -0.00013 0.00027 2.72977 R19 2.60586 0.00002 -0.00009 0.00005 -0.00004 2.60582 R20 2.89272 -0.00004 0.00028 0.00011 0.00039 2.89311 R21 2.78591 0.00014 -0.00040 -0.00007 -0.00047 2.78544 R22 2.07190 -0.00001 0.00015 0.00011 0.00026 2.07216 R23 2.57333 0.00000 -0.00021 0.00015 -0.00005 2.57328 R24 2.28879 0.00001 -0.00007 -0.00005 -0.00012 2.28867 R25 1.92556 0.00004 -0.00013 0.00008 -0.00005 1.92551 R26 1.92829 0.00003 -0.00003 -0.00005 -0.00007 1.92822 R27 1.90420 0.00001 -0.00001 0.00001 0.00000 1.90420 R28 1.84416 0.00006 -0.00044 0.00010 -0.00034 1.84382 A1 2.11335 0.00001 -0.00005 0.00002 -0.00003 2.11332 A2 2.08161 -0.00001 -0.00001 0.00001 -0.00000 2.08161 A3 2.08822 -0.00001 0.00006 -0.00003 0.00003 2.08825 A4 2.11412 -0.00001 0.00002 0.00000 0.00002 2.11415 A5 2.08525 -0.00000 0.00002 -0.00001 0.00002 2.08527 A6 2.08381 0.00001 -0.00004 0.00000 -0.00004 2.08376 A7 2.08063 0.00002 0.00001 -0.00002 -0.00002 2.08061 A8 2.09874 -0.00001 -0.00006 0.00011 0.00004 2.09878 A9 2.10381 -0.00001 0.00006 -0.00008 -0.00003 2.10379 A10 2.05170 0.00000 0.00003 -0.00002 0.00001 2.05171 A11 2.11437 0.00001 -0.00009 0.00004 -0.00006 2.11432 A12 2.11711 -0.00001 0.00007 -0.00002 0.00005 2.11715 A13 1.91781 -0.00006 -0.00004 -0.00003 -0.00007 1.91774 A14 2.24769 -0.00007 0.00022 -0.00010 0.00014 2.24782 A15 2.11769 0.00013 -0.00020 0.00013 -0.00007 2.11762 A16 2.00327 0.00004 0.00031 -0.00008 0.00023 2.00350 A17 1.94535 0.00010 0.00024 -0.00002 0.00023 1.94558 A18 1.90547 -0.00008 -0.00020 0.00009 -0.00011 1.90536 A19 1.88986 -0.00010 -0.00001 -0.00029 -0.00030 1.88956 A20 1.88118 0.00004 -0.00022 0.00039 0.00017 1.88135 A21 1.82970 0.00000 -0.00019 -0.00007 -0.00026 1.82944 A22 2.07083 -0.00004 0.00007 0.00002 0.00009 2.07092 A23 2.33838 0.00001 -0.00001 -0.00009 -0.00010 2.33828 A24 1.87397 0.00003 -0.00006 0.00008 0.00002 1.87398 A25 2.13573 0.00002 -0.00008 0.00000 -0.00007 2.13565 A26 2.28057 0.00000 0.00005 0.00005 0.00010 2.28067 A27 1.86689 -0.00002 0.00003 -0.00005 -0.00002 1.86686 A28 2.24224 -0.00001 0.00073 -0.00017 0.00056 2.24280 A29 1.85562 -0.00000 -0.00002 -0.00001 -0.00002 1.85560 A30 2.18529 0.00001 -0.00072 0.00018 -0.00054 2.18475 A31 1.93454 0.00007 -0.00009 -0.00010 -0.00020 1.93434 A32 1.94258 -0.00004 0.00033 -0.00039 -0.00006 1.94252 A33 1.90978 -0.00002 -0.00042 -0.00020 -0.00061 1.90917 A34 1.93112 -0.00004 0.00095 0.00083 0.00177 1.93288 A35 1.87798 -0.00001 -0.00082 -0.00018 -0.00100 1.87698 A36 1.86530 0.00003 -0.00000 0.00004 0.00004 1.86534 A37 1.93529 -0.00001 -0.00023 0.00002 -0.00021 1.93507 A38 2.21433 0.00001 0.00050 0.00015 0.00065 2.21498 A39 2.13236 -0.00000 -0.00020 -0.00013 -0.00033 2.13202 A40 1.91453 0.00004 0.00026 0.00015 0.00041 1.91494 A41 1.90843 -0.00002 0.00019 -0.00009 0.00010 1.90853 A42 1.86395 -0.00002 0.00023 -0.00014 0.00009 1.86404 A43 1.91048 0.00005 0.00009 0.00001 0.00010 1.91058 A44 2.18255 -0.00002 -0.00020 0.00003 -0.00018 2.18238 A45 2.19014 -0.00003 0.00011 -0.00005 0.00005 2.19019 A46 1.85214 0.00001 -0.00007 0.00006 -0.00001 1.85213 D1 -0.00050 -0.00000 0.00001 0.00012 0.00014 -0.00037 D2 3.14076 -0.00000 0.00014 -0.00007 0.00007 3.14083 D3 -3.14013 0.00000 0.00001 0.00012 0.00013 -3.14000 D4 0.00113 0.00000 0.00013 -0.00007 0.00006 0.00120 D5 0.00134 0.00000 0.00026 -0.00018 0.00008 0.00142 D6 -3.13707 0.00000 0.00001 -0.00011 -0.00011 -3.13717 D7 3.14096 0.00000 0.00027 -0.00019 0.00009 3.14104 D8 0.00255 0.00000 0.00001 -0.00011 -0.00010 0.00245 D9 0.00062 -0.00000 0.00005 -0.00010 -0.00005 0.00057 D10 3.14110 0.00000 -0.00026 0.00007 -0.00019 3.14091 D11 -3.14065 -0.00000 -0.00007 0.00009 0.00002 -3.14063 D12 -0.00017 0.00000 -0.00039 0.00027 -0.00012 -0.00029 D13 -0.00225 -0.00000 -0.00059 0.00022 -0.00037 -0.00262 D14 3.13734 0.00000 -0.00059 0.00014 -0.00045 3.13689 D15 3.13614 -0.00000 -0.00034 0.00015 -0.00018 3.13596 D16 -0.00745 0.00000 -0.00033 0.00007 -0.00026 -0.00771 D17 -0.00163 0.00000 -0.00041 0.00015 -0.00026 -0.00188 D18 -3.14101 0.00001 -0.00048 -0.00002 -0.00050 -3.14152 D19 3.14108 -0.00000 -0.00009 -0.00003 -0.00012 3.14097 D20 0.00170 0.00000 -0.00017 -0.00020 -0.00036 0.00133 D21 3.13714 -0.00003 -0.00033 0.00028 -0.00005 3.13708 D22 0.00462 -0.00002 -0.00003 -0.00019 -0.00022 0.00440 D23 -0.00135 -0.00006 0.00009 0.00067 0.00076 -0.00059 D24 -3.13387 -0.00005 0.00040 0.00020 0.00060 -3.13328 D25 -0.00335 0.00001 0.00050 0.00019 0.00069 -0.00266 D26 3.13434 -0.00001 -0.00315 -0.00098 -0.00413 3.13021 D27 3.13541 0.00004 0.00012 -0.00017 -0.00005 3.13536 D28 -0.01008 0.00001 -0.00354 -0.00134 -0.00487 -0.01495 D29 0.61673 -0.00005 -0.01682 -0.00110 -0.01793 0.59880 D30 -2.53552 -0.00006 -0.01717 -0.00056 -0.01773 -2.55325 D31 -1.53965 -0.00002 -0.01726 -0.00063 -0.01789 -1.55754 D32 1.59129 -0.00003 -0.01761 -0.00009 -0.01769 1.57359 D33 2.73051 -0.00003 -0.01704 -0.00059 -0.01763 2.71287 D34 -0.42174 -0.00004 -0.01739 -0.00005 -0.01744 -0.43918 D35 2.93551 -0.00005 -0.00160 0.00007 -0.00154 2.93397 D36 -1.19050 -0.00007 -0.00022 0.00078 0.00056 -1.18993 D37 0.86714 -0.00007 -0.00028 0.00047 0.00019 0.86733 D38 -1.16199 0.00002 -0.00105 -0.00025 -0.00130 -1.16329 D39 0.99519 -0.00000 0.00033 0.00046 0.00079 0.99599 D40 3.05283 -0.00000 0.00027 0.00015 0.00042 3.05325 D41 0.80848 -0.00000 -0.00139 -0.00028 -0.00167 0.80681 D42 2.96566 -0.00003 -0.00001 0.00043 0.00043 2.96609 D43 -1.25988 -0.00003 -0.00007 0.00012 0.00005 -1.25983 D44 0.00247 0.00000 0.00068 -0.00022 0.00047 0.00294 D45 -3.14087 -0.00000 0.00074 -0.00008 0.00067 -3.14021 D46 -3.13761 -0.00000 0.00068 -0.00015 0.00053 -3.13709 D47 0.00223 -0.00001 0.00074 -0.00002 0.00072 0.00295 D48 3.13924 0.00001 -0.00045 0.00020 -0.00025 3.13900 D49 0.00634 0.00002 -0.00017 -0.00024 -0.00041 0.00594 D50 -0.00419 0.00002 -0.00044 0.00013 -0.00032 -0.00451 D51 -3.13709 0.00003 -0.00016 -0.00032 -0.00048 -3.13757 D52 3.14022 -0.00001 -0.00070 0.00005 -0.00065 3.13957 D53 0.00255 0.00002 0.00297 0.00122 0.00420 0.00675 D54 0.00058 -0.00000 -0.00077 -0.00010 -0.00087 -0.00029 D55 -3.13709 0.00002 0.00291 0.00107 0.00398 -3.13311 D56 -2.94008 -0.00005 -0.00867 -0.00610 -0.01477 -2.95485 D57 0.25392 -0.00005 -0.01026 -0.00685 -0.01711 0.23681 D58 1.17936 -0.00003 -0.00970 -0.00612 -0.01582 1.16354 D59 -1.90982 -0.00003 -0.01129 -0.00687 -0.01816 -1.92798 D60 -0.85254 -0.00004 -0.00974 -0.00651 -0.01625 -0.86879 D61 2.34146 -0.00004 -0.01132 -0.00726 -0.01858 2.32287 D62 -3.12513 -0.00003 0.00334 -0.00042 0.00292 -3.12220 D63 -1.08649 -0.00005 0.00388 -0.00055 0.00333 -1.08317 D64 -0.96600 0.00001 0.00414 -0.00023 0.00390 -0.96210 D65 1.07264 -0.00001 0.00467 -0.00037 0.00431 1.07694 D66 1.07374 -0.00000 0.00366 0.00002 0.00368 1.07742 D67 3.11237 -0.00002 0.00420 -0.00012 0.00408 3.11645 D68 -3.08436 -0.00002 -0.00086 -0.00113 -0.00199 -3.08635 D69 0.00770 -0.00001 0.00066 -0.00041 0.00026 0.00796 Item Value Threshold Converged? Maximum Force 0.000169 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.054061 0.010000 NO RMS Displacement 0.014045 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409965 0.000000 3 C 1.389477 2.437545 0.000000 4 C 2.438866 1.390341 2.846169 0.000000 5 C 4.596801 4.589050 3.647992 3.628669 0.000000 6 C 4.666425 5.383498 3.294834 5.040465 2.593352 7 C 2.411236 2.803638 1.405949 2.472075 2.255926 8 C 2.766536 2.385084 2.432984 1.398710 2.255664 9 C 3.821352 4.218267 2.623668 3.650813 1.373816 10 C 6.012475 6.634992 4.668706 6.139380 3.104800 11 C 6.920823 7.745548 5.548689 7.430101 4.610106 12 N 6.884364 7.310890 5.589078 6.592582 3.088375 13 N 4.123846 3.720015 3.572494 2.524270 1.383717 14 O 8.052024 8.804751 6.708787 8.403681 5.411001 15 O 6.948685 7.934116 5.584935 7.797366 5.294011 16 H 1.086685 2.160330 2.146010 3.412801 5.629556 17 H 2.162570 1.086659 3.413051 2.144014 5.617276 18 H 2.152902 3.422226 1.087266 3.933347 4.212289 19 H 3.429218 2.163007 3.933400 1.087231 4.170033 20 H 5.675370 5.640249 4.690216 4.604203 1.079772 21 H 5.055021 5.815857 3.710012 5.519425 3.131995 22 H 4.330090 5.270069 2.956920 5.192516 3.412988 23 H 6.007051 6.533603 4.751842 5.992559 3.111720 24 H 7.782725 8.194743 6.489755 7.443597 3.905020 25 H 7.150411 7.637985 5.837609 6.973943 3.564914 26 H 4.875751 4.230251 4.493151 2.885558 2.128656 27 H 8.666490 9.514165 7.319074 9.202118 6.302078 6 7 8 9 10 6 C 0.000000 7 C 2.618270 0.000000 8 C 3.766091 1.422764 0.000000 9 C 1.504725 1.444531 2.310446 0.000000 10 C 1.533549 3.866205 4.797766 2.559537 0.000000 11 C 2.522965 5.039848 6.143704 3.882937 1.530966 12 N 2.483245 4.548807 5.194763 3.105943 1.473991 13 N 3.725455 2.251791 1.378943 2.257165 4.416482 14 O 3.717288 6.118054 7.101368 4.910505 2.384035 15 O 2.855498 5.332469 6.583507 4.349942 2.457168 16 H 5.395540 3.397695 3.853055 4.746582 6.760386 17 H 6.461789 3.890124 3.375005 5.303157 7.714247 18 H 3.109983 2.170779 3.427409 2.963182 4.488468 19 H 5.936347 3.459294 2.172264 4.479530 6.931129 20 H 3.005875 3.316068 3.274441 2.216285 3.036567 21 H 1.100630 3.155411 4.285160 2.165205 2.149669 22 H 1.095756 2.743267 4.080234 2.132528 2.139969 23 H 2.161157 3.912450 4.700607 2.738869 1.096540 24 H 3.367738 5.454213 6.051573 4.022787 2.055318 25 H 2.700381 4.877691 5.590677 3.473892 2.051956 26 H 4.648722 3.227683 2.128425 3.222336 5.186046 27 H 4.397892 6.855779 7.921792 5.702583 3.216606 11 12 13 14 15 11 C 0.000000 12 N 2.472899 0.000000 13 N 5.902394 4.462675 0.000000 14 O 1.361720 2.927840 6.711106 0.000000 15 O 1.211110 3.391459 6.532495 2.253121 0.000000 16 H 7.506340 7.733317 5.209390 8.659496 7.396323 17 H 8.807117 8.391329 4.643873 9.861138 8.968985 18 H 5.088364 5.569585 4.422563 6.300289 4.928580 19 H 8.295244 7.239274 2.864706 9.202413 8.739851 20 H 4.542415 2.549713 2.152758 5.151466 5.367242 21 H 2.797280 2.691541 4.244943 4.080294 2.812159 22 H 2.625262 3.402118 4.349562 3.856713 2.672502 23 H 2.135015 2.076894 4.291907 2.549638 3.180611 24 H 2.639944 1.018935 5.241713 2.586164 3.682968 25 H 2.685720 1.020368 4.919214 3.297168 3.307368 26 H 6.704425 5.037827 1.007659 7.411411 7.408136 27 H 1.882560 3.769067 7.604461 0.975706 2.278905 16 17 18 19 20 16 H 0.000000 17 H 2.475957 0.000000 18 H 2.474792 4.307164 0.000000 19 H 4.314424 2.485954 5.020571 0.000000 20 H 6.702941 6.649377 5.169050 5.016839 0.000000 21 H 5.722404 6.874571 3.428613 6.412286 3.449672 22 H 4.892712 6.306744 2.477364 6.180487 3.971149 23 H 6.779288 7.585084 4.681272 6.729142 3.058136 24 H 8.625500 9.269991 6.443859 8.047352 3.229701 25 H 7.958825 8.716898 5.741549 7.646622 3.079110 26 H 5.958149 5.016642 5.392973 2.840950 2.525640 27 H 9.192073 10.560778 6.794107 10.041964 6.074858 21 22 23 24 25 21 H 0.000000 22 H 1.740398 0.000000 23 H 3.056923 2.545908 0.000000 24 H 3.622335 4.167396 2.372906 0.000000 25 H 2.475553 3.629701 2.930254 1.637205 0.000000 26 H 5.138662 5.324588 4.998379 5.725186 5.512193 27 H 4.633251 4.397579 3.463608 3.419712 3.966601 26 27 26 H 0.000000 27 H 8.336096 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348275 -1.857104 0.048023 2 6 0 -4.275683 -0.811851 0.236073 3 6 0 -1.994799 -1.593222 -0.122609 4 6 0 -3.866707 0.516806 0.257415 5 6 0 -0.465804 1.718845 -0.137805 6 6 0 1.043449 -0.364833 -0.463255 7 6 0 -1.548071 -0.260251 -0.104889 8 6 0 -2.503272 0.776966 0.084926 9 6 0 -0.253243 0.365501 -0.241000 10 6 0 2.267942 0.284615 0.192951 11 6 0 3.468163 -0.665433 0.165834 12 7 0 2.602949 1.567602 -0.450760 13 7 0 -1.812154 1.969945 0.059579 14 8 0 4.478469 -0.193182 0.947207 15 8 0 3.577648 -1.680589 -0.485517 16 1 0 -3.701409 -2.884729 0.035042 17 1 0 -5.328359 -1.047969 0.366263 18 1 0 -1.292000 -2.409486 -0.270713 19 1 0 -4.581786 1.322966 0.401780 20 1 0 0.252773 2.522758 -0.195056 21 1 0 1.254572 -0.493736 -1.535727 22 1 0 0.954250 -1.383966 -0.070708 23 1 0 2.044127 0.504496 1.243646 24 1 0 3.429108 1.968417 -0.009128 25 1 0 2.842021 1.402831 -1.428945 26 1 0 -2.219328 2.884453 0.174743 27 1 0 5.219320 -0.818926 0.839570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4624020 0.2916509 0.2514637 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.2703121402 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355494978 A.U. after 11 cycles Convg = 0.7013D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000206568 RMS 0.000035999 Step number 22 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 6.14D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00067 0.00145 0.00494 0.00679 0.01728 Eigenvalues --- 0.01937 0.01949 0.01957 0.01963 0.01984 Eigenvalues --- 0.01988 0.02078 0.02188 0.02299 0.02423 Eigenvalues --- 0.03206 0.03984 0.04082 0.04160 0.04358 Eigenvalues --- 0.04509 0.05011 0.05360 0.05573 0.07046 Eigenvalues --- 0.10005 0.13645 0.15085 0.15801 0.15933 Eigenvalues --- 0.15998 0.16000 0.16002 0.16010 0.16338 Eigenvalues --- 0.16498 0.17830 0.19377 0.21769 0.22021 Eigenvalues --- 0.22404 0.22560 0.23794 0.24329 0.24435 Eigenvalues --- 0.25159 0.26989 0.30051 0.32323 0.34288 Eigenvalues --- 0.34493 0.34594 0.35195 0.35725 0.38370 Eigenvalues --- 0.40493 0.41680 0.43093 0.43708 0.43897 Eigenvalues --- 0.43969 0.44001 0.44042 0.44062 0.44078 Eigenvalues --- 0.44214 0.44407 0.44580 0.46068 0.48261 Eigenvalues --- 0.52431 0.53640 0.55291 0.69068 0.98922 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.483 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.36846 -1.44590 -2.92105 0.88243 0.26912 DIIS coeff's: 0.05902 0.58062 0.14674 0.07283 -0.20123 DIIS coeff's: 0.18896 Cosine: 0.518 > 0.500 Length: 3.609 GDIIS step was calculated using 11 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03008045 RMS(Int)= 0.00028377 Iteration 2 RMS(Cart)= 0.00053859 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66445 0.00001 0.00001 0.00003 0.00004 2.66449 R2 2.62573 -0.00001 -0.00002 -0.00002 -0.00004 2.62569 R3 2.05354 0.00002 0.00005 0.00001 0.00006 2.05360 R4 2.62736 -0.00000 -0.00000 0.00001 0.00000 2.62737 R5 2.05349 0.00002 0.00006 -0.00000 0.00006 2.05355 R6 2.65686 0.00002 -0.00012 0.00010 -0.00002 2.65684 R7 2.05464 0.00002 0.00007 0.00003 0.00011 2.05474 R8 2.64318 0.00000 0.00001 -0.00003 -0.00002 2.64316 R9 2.05457 0.00002 0.00007 0.00001 0.00007 2.05464 R10 2.59614 0.00009 -0.00028 0.00008 -0.00020 2.59594 R11 2.61485 -0.00000 0.00020 -0.00024 -0.00004 2.61481 R12 2.04047 0.00006 0.00029 -0.00012 0.00017 2.04064 R13 2.84352 0.00007 -0.00025 -0.00009 -0.00034 2.84318 R14 2.89799 -0.00002 0.00104 -0.00017 0.00087 2.89886 R15 2.07989 -0.00000 -0.00015 0.00004 -0.00010 2.07978 R16 2.07068 -0.00001 -0.00053 0.00002 -0.00051 2.07017 R17 2.68863 0.00001 0.00005 -0.00000 0.00004 2.68868 R18 2.72977 -0.00012 0.00007 -0.00029 -0.00023 2.72954 R19 2.60582 0.00003 0.00013 0.00006 0.00020 2.60602 R20 2.89311 -0.00005 0.00083 0.00009 0.00092 2.89403 R21 2.78544 0.00016 -0.00104 -0.00021 -0.00125 2.78419 R22 2.07216 -0.00001 0.00065 0.00010 0.00074 2.07290 R23 2.57328 0.00006 0.00001 0.00014 0.00015 2.57343 R24 2.28867 0.00005 -0.00014 -0.00001 -0.00014 2.28852 R25 1.92551 0.00004 -0.00015 -0.00003 -0.00017 1.92534 R26 1.92822 0.00002 -0.00011 0.00005 -0.00007 1.92815 R27 1.90420 0.00001 0.00001 0.00002 0.00002 1.90422 R28 1.84382 0.00021 -0.00033 0.00036 0.00003 1.84385 A1 2.11332 0.00001 0.00002 -0.00001 0.00001 2.11333 A2 2.08161 -0.00000 -0.00004 0.00003 -0.00001 2.08160 A3 2.08825 -0.00001 0.00002 -0.00002 0.00000 2.08825 A4 2.11415 -0.00001 -0.00001 0.00002 0.00001 2.11416 A5 2.08527 -0.00001 -0.00006 0.00000 -0.00006 2.08522 A6 2.08376 0.00001 0.00007 -0.00002 0.00004 2.08381 A7 2.08061 0.00001 0.00000 -0.00002 -0.00002 2.08060 A8 2.09878 0.00000 0.00014 0.00007 0.00021 2.09899 A9 2.10379 -0.00001 -0.00014 -0.00005 -0.00019 2.10360 A10 2.05171 -0.00000 -0.00002 -0.00000 -0.00002 2.05169 A11 2.11432 0.00001 0.00007 0.00002 0.00008 2.11440 A12 2.11715 -0.00001 -0.00005 -0.00001 -0.00006 2.11709 A13 1.91774 -0.00004 0.00015 0.00007 0.00022 1.91796 A14 2.24782 -0.00010 0.00060 0.00005 0.00065 2.24847 A15 2.11762 0.00014 -0.00073 -0.00013 -0.00087 2.11675 A16 2.00350 0.00007 -0.00234 0.00005 -0.00227 2.00123 A17 1.94558 -0.00001 -0.00095 -0.00002 -0.00094 1.94464 A18 1.90536 -0.00004 0.00180 -0.00004 0.00175 1.90711 A19 1.88956 -0.00003 -0.00039 0.00033 -0.00004 1.88952 A20 1.88135 -0.00003 0.00126 -0.00004 0.00121 1.88256 A21 1.82944 0.00001 0.00092 -0.00031 0.00060 1.83004 A22 2.07092 -0.00002 0.00001 0.00001 0.00002 2.07094 A23 2.33828 -0.00000 -0.00003 0.00002 -0.00001 2.33827 A24 1.87398 0.00003 0.00001 -0.00002 -0.00002 1.87397 A25 2.13565 0.00001 -0.00000 0.00000 -0.00000 2.13565 A26 2.28067 0.00000 -0.00001 -0.00005 -0.00006 2.28061 A27 1.86686 -0.00002 0.00001 0.00005 0.00006 1.86693 A28 2.24280 -0.00003 -0.00149 -0.00010 -0.00158 2.24122 A29 1.85560 0.00002 -0.00000 0.00001 0.00001 1.85561 A30 2.18475 0.00001 0.00148 0.00009 0.00159 2.18634 A31 1.93434 0.00002 0.00063 -0.00042 0.00019 1.93454 A32 1.94252 0.00003 -0.00078 -0.00019 -0.00097 1.94155 A33 1.90917 -0.00001 -0.00184 0.00016 -0.00169 1.90748 A34 1.93288 -0.00004 0.00572 0.00055 0.00626 1.93915 A35 1.87698 -0.00000 -0.00342 -0.00016 -0.00358 1.87340 A36 1.86534 -0.00001 -0.00055 0.00008 -0.00046 1.86489 A37 1.93507 -0.00002 -0.00021 -0.00019 -0.00041 1.93466 A38 2.21498 -0.00004 0.00128 -0.00010 0.00117 2.21615 A39 2.13202 0.00005 -0.00076 0.00033 -0.00043 2.13159 A40 1.91494 -0.00003 0.00013 -0.00067 -0.00054 1.91440 A41 1.90853 0.00002 0.00061 -0.00055 0.00006 1.90860 A42 1.86404 -0.00002 -0.00104 -0.00002 -0.00106 1.86298 A43 1.91058 0.00001 -0.00016 -0.00011 -0.00028 1.91030 A44 2.18238 0.00001 0.00008 0.00015 0.00020 2.18258 A45 2.19019 -0.00002 0.00001 -0.00004 -0.00006 2.19013 A46 1.85213 0.00002 0.00029 -0.00027 0.00002 1.85215 D1 -0.00037 -0.00000 0.00021 -0.00000 0.00021 -0.00016 D2 3.14083 -0.00000 0.00018 -0.00004 0.00014 3.14097 D3 -3.14000 0.00000 0.00040 -0.00038 0.00002 -3.13998 D4 0.00120 0.00000 0.00036 -0.00042 -0.00005 0.00114 D5 0.00142 0.00000 0.00026 -0.00040 -0.00013 0.00129 D6 -3.13717 0.00000 -0.00034 -0.00029 -0.00063 -3.13781 D7 3.14104 -0.00000 0.00008 -0.00002 0.00006 3.14110 D8 0.00245 0.00000 -0.00053 0.00009 -0.00044 0.00201 D9 0.00057 -0.00000 -0.00070 0.00036 -0.00034 0.00023 D10 3.14091 0.00001 -0.00011 0.00013 0.00001 3.14092 D11 -3.14063 -0.00000 -0.00067 0.00040 -0.00027 -3.14089 D12 -0.00029 0.00000 -0.00008 0.00017 0.00009 -0.00020 D13 -0.00262 0.00000 -0.00022 0.00041 0.00019 -0.00244 D14 3.13689 0.00001 0.00070 -0.00008 0.00062 3.13751 D15 3.13596 0.00000 0.00039 0.00031 0.00069 3.13665 D16 -0.00771 0.00000 0.00130 -0.00018 0.00113 -0.00658 D17 -0.00188 0.00001 0.00075 -0.00034 0.00041 -0.00147 D18 -3.14152 0.00001 -0.00076 -0.00022 -0.00098 3.14069 D19 3.14097 -0.00000 0.00016 -0.00010 0.00005 3.14102 D20 0.00133 0.00000 -0.00135 0.00002 -0.00133 -0.00000 D21 3.13708 -0.00003 0.00106 0.00045 0.00155 3.13863 D22 0.00440 -0.00001 -0.00204 0.00024 -0.00180 0.00260 D23 -0.00059 -0.00002 0.00060 0.00067 0.00131 0.00072 D24 -3.13328 -0.00001 -0.00251 0.00046 -0.00204 -3.13531 D25 -0.00266 0.00000 0.00225 -0.00010 0.00215 -0.00051 D26 3.13021 0.00000 -0.00792 0.00010 -0.00783 3.12238 D27 3.13536 0.00000 0.00264 -0.00031 0.00237 3.13773 D28 -0.01495 0.00000 -0.00753 -0.00011 -0.00761 -0.02257 D29 0.59880 0.00001 0.04424 -0.00066 0.04357 0.64238 D30 -2.55325 -0.00000 0.04792 -0.00041 0.04750 -2.50575 D31 -1.55754 -0.00001 0.04726 -0.00112 0.04615 -1.51139 D32 1.57359 -0.00002 0.05095 -0.00088 0.05007 1.62366 D33 2.71287 0.00000 0.04559 -0.00070 0.04489 2.75777 D34 -0.43918 -0.00001 0.04928 -0.00046 0.04882 -0.39036 D35 2.93397 -0.00002 -0.01186 -0.00087 -0.01272 2.92125 D36 -1.18993 -0.00003 -0.00459 -0.00061 -0.00519 -1.19512 D37 0.86733 -0.00003 -0.00688 -0.00052 -0.00739 0.85994 D38 -1.16329 0.00001 -0.01505 -0.00060 -0.01564 -1.17894 D39 0.99599 -0.00000 -0.00777 -0.00033 -0.00811 0.98788 D40 3.05325 0.00000 -0.01006 -0.00025 -0.01031 3.04294 D41 0.80681 -0.00000 -0.01354 -0.00082 -0.01436 0.79244 D42 2.96609 -0.00001 -0.00627 -0.00056 -0.00683 2.95926 D43 -1.25983 -0.00001 -0.00856 -0.00047 -0.00903 -1.26886 D44 0.00294 -0.00001 -0.00030 -0.00005 -0.00034 0.00260 D45 -3.14021 -0.00001 0.00090 -0.00014 0.00076 -3.13945 D46 -3.13709 -0.00001 -0.00099 0.00032 -0.00067 -3.13775 D47 0.00295 -0.00001 0.00021 0.00023 0.00043 0.00339 D48 3.13900 0.00001 0.00027 0.00016 0.00043 3.13943 D49 0.00594 0.00003 -0.00277 -0.00003 -0.00276 0.00317 D50 -0.00451 0.00002 0.00112 -0.00029 0.00083 -0.00367 D51 -3.13757 0.00003 -0.00193 -0.00048 -0.00236 -3.13993 D52 3.13957 0.00000 -0.00014 -0.00019 -0.00033 3.13925 D53 0.00675 0.00000 0.01009 -0.00039 0.00971 0.01645 D54 -0.00029 0.00001 -0.00147 -0.00008 -0.00155 -0.00184 D55 -3.13311 0.00001 0.00876 -0.00029 0.00848 -3.12463 D56 -2.95485 -0.00003 -0.04767 -0.00350 -0.05117 -3.00601 D57 0.23681 -0.00003 -0.05487 -0.00441 -0.05928 0.17753 D58 1.16354 -0.00006 -0.05122 -0.00334 -0.05456 1.10899 D59 -1.92798 -0.00006 -0.05842 -0.00425 -0.06267 -1.99065 D60 -0.86879 -0.00003 -0.05168 -0.00364 -0.05531 -0.92410 D61 2.32287 -0.00002 -0.05888 -0.00455 -0.06342 2.25945 D62 -3.12220 0.00001 -0.00495 0.00093 -0.00403 -3.12623 D63 -1.08317 -0.00002 -0.00577 0.00020 -0.00558 -1.08875 D64 -0.96210 0.00003 -0.00059 0.00065 0.00007 -0.96203 D65 1.07694 -0.00000 -0.00141 -0.00008 -0.00148 1.07546 D66 1.07742 0.00000 -0.00194 0.00080 -0.00115 1.07627 D67 3.11645 -0.00003 -0.00276 0.00007 -0.00270 3.11376 D68 -3.08635 -0.00002 -0.00799 -0.00144 -0.00942 -3.09577 D69 0.00796 -0.00003 -0.00113 -0.00059 -0.00172 0.00624 Item Value Threshold Converged? Maximum Force 0.000207 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.125131 0.010000 NO RMS Displacement 0.030125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409987 0.000000 3 C 1.389456 2.437552 0.000000 4 C 2.438896 1.390343 2.846206 0.000000 5 C 4.596593 4.588858 3.647809 3.628518 0.000000 6 C 4.667910 5.384540 3.296437 5.040975 2.592110 7 C 2.411197 2.803611 1.405940 2.472085 2.255753 8 C 2.766534 2.385063 2.433012 1.398701 2.255511 9 C 3.821194 4.218117 2.623542 3.650701 1.373710 10 C 5.991503 6.616920 4.649316 6.126687 3.112563 11 C 6.895215 7.723743 5.525721 7.415230 4.617102 12 N 6.880473 7.306937 5.585891 6.589223 3.088922 13 N 4.123955 3.720083 3.572642 2.524322 1.383698 14 O 8.035685 8.791222 6.695399 8.396024 5.421633 15 O 6.909761 7.901027 5.549260 7.773863 5.297701 16 H 1.086717 2.160370 2.146020 3.412853 5.629382 17 H 2.162580 1.086689 3.413058 2.144068 5.617137 18 H 2.153057 3.422369 1.087322 3.933445 4.211981 19 H 3.429316 2.163093 3.933477 1.087271 4.169885 20 H 5.675286 5.640001 4.690284 4.603858 1.079861 21 H 5.090563 5.842809 3.745727 5.534990 3.113662 22 H 4.318632 5.262607 2.944117 5.189242 3.418821 23 H 5.955739 6.488470 4.704872 5.959873 3.127186 24 H 7.766350 8.178954 6.475896 7.430990 3.907626 25 H 7.172165 7.657456 5.857430 6.988513 3.561016 26 H 4.875812 4.230281 4.493249 2.885590 2.128759 27 H 8.643894 9.495117 7.300243 9.190379 6.311656 6 7 8 9 10 6 C 0.000000 7 C 2.619078 0.000000 8 C 3.766309 1.422787 0.000000 9 C 1.504545 1.444409 2.310352 0.000000 10 C 1.534010 3.853834 4.788914 2.557916 0.000000 11 C 2.523912 5.026358 6.133803 3.881145 1.531452 12 N 2.482263 4.546379 5.192212 3.105452 1.473330 13 N 3.724928 2.251946 1.379047 2.257239 4.417171 14 O 3.722045 6.112446 7.098136 4.914436 2.384175 15 O 2.851747 5.310291 6.566504 4.342391 2.458257 16 H 5.397311 3.397692 3.853085 4.746463 6.736875 17 H 6.462899 3.890126 3.375032 5.303041 7.695049 18 H 3.111820 2.170702 3.427420 2.962922 4.466861 19 H 5.936600 3.459320 2.172252 4.479423 6.920555 20 H 3.004600 3.316096 3.274172 2.216603 3.056331 21 H 1.100575 3.174647 4.294217 2.164337 2.150004 22 H 1.095487 2.737694 4.078910 2.133450 2.141076 23 H 2.160613 3.881220 4.677015 2.732335 1.096933 24 H 3.366811 5.444361 6.042252 4.020132 2.054295 25 H 2.701634 4.891515 5.601706 3.479077 2.051390 26 H 4.647962 3.227790 2.128502 3.222400 5.188189 27 H 4.400980 6.846518 7.915438 5.704284 3.217103 11 12 13 14 15 11 C 0.000000 12 N 2.478097 0.000000 13 N 5.902815 4.461539 0.000000 14 O 1.361799 2.904362 6.716474 0.000000 15 O 1.211035 3.419890 6.528523 2.252858 0.000000 16 H 7.476621 7.729215 5.209532 8.639361 7.351302 17 H 8.783444 8.387096 4.643982 9.845675 8.933401 18 H 5.061640 5.566515 4.422641 6.284065 4.886512 19 H 8.282683 7.235965 2.864668 9.196442 8.719572 20 H 4.560664 2.553658 2.152299 5.171251 5.384158 21 H 2.805834 2.686836 4.236887 4.076370 2.838302 22 H 2.621403 3.401117 4.353516 3.873155 2.640281 23 H 2.133035 2.076272 4.291052 2.568996 3.164066 24 H 2.646015 1.018845 5.238644 2.557168 3.713406 25 H 2.691445 1.020332 4.921422 3.260025 3.352063 26 H 6.706576 5.036524 1.007672 7.417280 7.407400 27 H 1.882656 3.758187 7.608206 0.975724 2.278528 16 17 18 19 20 16 H 0.000000 17 H 2.475946 0.000000 18 H 2.475014 4.307325 0.000000 19 H 4.314548 2.486110 5.020708 0.000000 20 H 6.702930 6.649138 5.169096 5.016338 0.000000 21 H 5.763581 6.902956 3.472588 6.422898 3.417952 22 H 4.879031 6.298992 2.458400 6.179014 3.980540 23 H 6.722317 7.537272 4.630778 6.701535 3.100580 24 H 8.607508 9.252876 6.429877 8.035477 3.243218 25 H 7.983125 8.737681 5.762669 7.659199 3.062683 26 H 5.958239 5.016721 5.393015 2.840890 2.525110 27 H 9.164526 10.539228 6.771712 10.032308 6.094806 21 22 23 24 25 21 H 0.000000 22 H 1.740546 0.000000 23 H 3.056334 2.549661 0.000000 24 H 3.619577 4.166961 2.371210 0.000000 25 H 2.473187 3.628088 2.929838 1.636458 0.000000 26 H 5.127327 5.329471 5.001562 5.722708 5.512050 27 H 4.634007 4.406136 3.474642 3.407872 3.945512 26 27 26 H 0.000000 27 H 8.341060 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.333190 -1.863073 0.055990 2 6 0 -4.263916 -0.822732 0.254744 3 6 0 -1.983080 -1.592085 -0.129366 4 6 0 -3.861702 0.508049 0.272014 5 6 0 -0.471713 1.727757 -0.159755 6 6 0 1.045937 -0.345721 -0.501022 7 6 0 -1.543166 -0.256808 -0.116040 8 6 0 -2.501599 0.775360 0.084857 9 6 0 -0.253397 0.375732 -0.266726 10 6 0 2.260269 0.279679 0.197160 11 6 0 3.457888 -0.674299 0.165808 12 7 0 2.604713 1.583263 -0.396750 13 7 0 -1.817201 1.972126 0.051349 14 8 0 4.478930 -0.195608 0.929238 15 8 0 3.554719 -1.701240 -0.468716 16 1 0 -3.681089 -2.892555 0.046550 17 1 0 -5.313853 -1.064461 0.396499 18 1 0 -1.277426 -2.404545 -0.285028 19 1 0 -4.579304 1.310490 0.424644 20 1 0 0.241776 2.535872 -0.222875 21 1 0 1.271045 -0.429701 -1.575051 22 1 0 0.953295 -1.379915 -0.151804 23 1 0 2.017104 0.464551 1.250704 24 1 0 3.421393 1.969872 0.074006 25 1 0 2.864213 1.451341 -1.374673 26 1 0 -2.226874 2.883999 0.178070 27 1 0 5.213963 -0.829036 0.826605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4526454 0.2929793 0.2520471 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.5330378765 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355494599 A.U. after 12 cycles Convg = 0.2422D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000284278 RMS 0.000073267 Step number 23 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.58D-02 RLast= 1.87D-01 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00021 0.00113 0.00475 0.00684 0.01850 Eigenvalues --- 0.01934 0.01949 0.01957 0.01968 0.01985 Eigenvalues --- 0.01995 0.02084 0.02188 0.02329 0.02486 Eigenvalues --- 0.03272 0.03972 0.04073 0.04177 0.04338 Eigenvalues --- 0.04799 0.05015 0.05387 0.05589 0.07110 Eigenvalues --- 0.10004 0.13438 0.15139 0.15882 0.15945 Eigenvalues --- 0.15994 0.16000 0.16002 0.16015 0.16339 Eigenvalues --- 0.16671 0.18275 0.19465 0.21944 0.22013 Eigenvalues --- 0.22443 0.22562 0.23709 0.24318 0.24763 Eigenvalues --- 0.26000 0.27506 0.30166 0.32512 0.34298 Eigenvalues --- 0.34412 0.34578 0.35399 0.37672 0.38453 Eigenvalues --- 0.40532 0.41660 0.43230 0.43426 0.43872 Eigenvalues --- 0.43979 0.44019 0.44042 0.44062 0.44065 Eigenvalues --- 0.44228 0.44397 0.44574 0.46275 0.49965 Eigenvalues --- 0.52576 0.53681 0.55285 0.71214 0.99041 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.61647 2.15950 -0.73090 -1.44520 0.40013 Cosine: 0.888 > 0.500 Length: 1.081 GDIIS step was calculated using 5 of the last 15 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.03081179 RMS(Int)= 0.00037841 Iteration 2 RMS(Cart)= 0.00053186 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000726 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66449 -0.00000 -0.00003 -0.00001 -0.00004 2.66445 R2 2.62569 -0.00002 0.00005 0.00001 0.00006 2.62575 R3 2.05360 0.00000 -0.00006 0.00001 -0.00005 2.05354 R4 2.62737 -0.00004 0.00001 0.00002 0.00003 2.62740 R5 2.05355 -0.00000 -0.00003 -0.00001 -0.00004 2.05351 R6 2.65684 0.00007 -0.00016 0.00006 -0.00010 2.65674 R7 2.05474 -0.00002 -0.00007 -0.00000 -0.00007 2.05467 R8 2.64316 0.00002 0.00004 -0.00001 0.00003 2.64319 R9 2.05464 -0.00000 -0.00006 0.00001 -0.00005 2.05459 R10 2.59594 0.00027 -0.00007 0.00012 0.00005 2.59598 R11 2.61481 -0.00001 0.00032 -0.00007 0.00026 2.61507 R12 2.04064 -0.00002 -0.00021 0.00009 -0.00012 2.04052 R13 2.84318 0.00028 0.00021 0.00000 0.00022 2.84340 R14 2.89886 -0.00007 -0.00041 -0.00015 -0.00056 2.89830 R15 2.07978 0.00010 0.00047 0.00003 0.00050 2.08028 R16 2.07017 -0.00013 -0.00018 0.00001 -0.00017 2.07000 R17 2.68868 0.00002 -0.00010 -0.00001 -0.00011 2.68856 R18 2.72954 0.00001 0.00069 -0.00038 0.00031 2.72984 R19 2.60602 -0.00004 -0.00015 0.00004 -0.00010 2.60593 R20 2.89403 0.00003 0.00062 0.00030 0.00091 2.89494 R21 2.78419 0.00025 -0.00077 0.00011 -0.00066 2.78353 R22 2.07290 -0.00004 0.00027 0.00013 0.00040 2.07330 R23 2.57343 0.00008 -0.00020 0.00016 -0.00004 2.57339 R24 2.28852 -0.00003 -0.00019 -0.00004 -0.00023 2.28829 R25 1.92534 0.00005 -0.00011 0.00003 -0.00008 1.92525 R26 1.92815 0.00008 -0.00012 0.00004 -0.00008 1.92807 R27 1.90422 0.00000 -0.00002 -0.00001 -0.00003 1.90420 R28 1.84385 0.00012 -0.00074 0.00039 -0.00034 1.84351 A1 2.11333 0.00002 -0.00010 0.00004 -0.00006 2.11326 A2 2.08160 -0.00001 0.00001 0.00001 0.00003 2.08163 A3 2.08825 -0.00001 0.00009 -0.00005 0.00004 2.08829 A4 2.11416 -0.00002 0.00007 -0.00001 0.00006 2.11422 A5 2.08522 0.00001 0.00006 -0.00004 0.00002 2.08524 A6 2.08381 0.00002 -0.00013 0.00005 -0.00008 2.08372 A7 2.08060 0.00004 -0.00005 -0.00003 -0.00007 2.08052 A8 2.09899 -0.00005 0.00001 0.00004 0.00005 2.09904 A9 2.10360 0.00001 0.00004 -0.00002 0.00002 2.10361 A10 2.05169 0.00001 0.00003 -0.00002 0.00001 2.05170 A11 2.11440 -0.00000 -0.00018 0.00009 -0.00008 2.11432 A12 2.11709 -0.00001 0.00015 -0.00007 0.00007 2.11716 A13 1.91796 -0.00010 -0.00012 -0.00007 -0.00018 1.91779 A14 2.24847 -0.00014 0.00034 -0.00058 -0.00024 2.24823 A15 2.11675 0.00024 -0.00023 0.00064 0.00040 2.11715 A16 2.00123 0.00022 0.00098 0.00033 0.00130 2.00254 A17 1.94464 0.00010 0.00051 -0.00031 0.00020 1.94484 A18 1.90711 -0.00016 -0.00059 0.00005 -0.00055 1.90656 A19 1.88952 -0.00019 -0.00045 0.00039 -0.00005 1.88947 A20 1.88256 -0.00002 -0.00006 -0.00043 -0.00049 1.88207 A21 1.83004 0.00004 -0.00054 -0.00006 -0.00060 1.82944 A22 2.07094 -0.00009 0.00023 -0.00003 0.00021 2.07115 A23 2.33827 0.00004 -0.00023 -0.00002 -0.00025 2.33803 A24 1.87397 0.00005 -0.00000 0.00005 0.00004 1.87401 A25 2.13565 0.00005 -0.00019 0.00005 -0.00015 2.13550 A26 2.28061 -0.00002 0.00021 -0.00003 0.00018 2.28078 A27 1.86693 -0.00003 -0.00002 -0.00002 -0.00003 1.86690 A28 2.24122 0.00006 0.00164 -0.00016 0.00148 2.24271 A29 1.85561 -0.00003 -0.00007 0.00007 -0.00000 1.85561 A30 2.18634 -0.00003 -0.00157 0.00008 -0.00149 2.18485 A31 1.93454 0.00009 -0.00048 -0.00010 -0.00059 1.93394 A32 1.94155 0.00008 0.00029 0.00054 0.00082 1.94236 A33 1.90748 -0.00005 -0.00064 -0.00022 -0.00087 1.90661 A34 1.93915 -0.00016 0.00151 0.00092 0.00244 1.94158 A35 1.87340 0.00000 -0.00098 -0.00090 -0.00189 1.87151 A36 1.86489 0.00003 0.00026 -0.00031 -0.00004 1.86484 A37 1.93466 0.00000 -0.00034 -0.00022 -0.00057 1.93409 A38 2.21615 -0.00000 0.00090 0.00005 0.00094 2.21710 A39 2.13159 -0.00000 -0.00046 0.00023 -0.00025 2.13134 A40 1.91440 0.00000 0.00100 -0.00085 0.00015 1.91455 A41 1.90860 -0.00004 0.00032 -0.00003 0.00029 1.90889 A42 1.86298 -0.00002 0.00057 -0.00050 0.00007 1.86305 A43 1.91030 0.00011 0.00021 -0.00003 0.00016 1.91047 A44 2.18258 -0.00005 -0.00040 0.00011 -0.00034 2.18224 A45 2.19013 -0.00007 0.00018 -0.00010 0.00003 2.19016 A46 1.85215 0.00001 -0.00002 0.00006 0.00005 1.85219 D1 -0.00016 -0.00001 0.00019 -0.00021 -0.00002 -0.00017 D2 3.14097 -0.00001 0.00011 -0.00009 0.00002 3.14099 D3 -3.13998 0.00000 0.00021 -0.00014 0.00007 -3.13991 D4 0.00114 0.00000 0.00013 -0.00002 0.00011 0.00125 D5 0.00129 0.00002 0.00025 0.00001 0.00026 0.00155 D6 -3.13781 0.00002 -0.00005 0.00009 0.00003 -3.13778 D7 3.14110 0.00001 0.00022 -0.00005 0.00017 3.14128 D8 0.00201 0.00001 -0.00007 0.00002 -0.00006 0.00195 D9 0.00023 -0.00000 0.00002 0.00004 0.00006 0.00029 D10 3.14092 0.00000 -0.00047 0.00036 -0.00011 3.14081 D11 -3.14089 0.00000 0.00010 -0.00008 0.00002 -3.14087 D12 -0.00020 0.00000 -0.00039 0.00025 -0.00015 -0.00035 D13 -0.00244 -0.00002 -0.00087 0.00033 -0.00053 -0.00297 D14 3.13751 0.00000 -0.00107 0.00026 -0.00081 3.13671 D15 3.13665 -0.00002 -0.00057 0.00026 -0.00031 3.13635 D16 -0.00658 -0.00000 -0.00077 0.00019 -0.00058 -0.00716 D17 -0.00147 -0.00000 -0.00068 0.00032 -0.00036 -0.00183 D18 3.14069 0.00001 -0.00080 0.00029 -0.00050 3.14018 D19 3.14102 -0.00000 -0.00018 -0.00000 -0.00019 3.14084 D20 -0.00000 0.00001 -0.00030 -0.00003 -0.00033 -0.00033 D21 3.13863 -0.00008 -0.00014 -0.00131 -0.00144 3.13719 D22 0.00260 -0.00003 -0.00003 -0.00018 -0.00021 0.00239 D23 0.00072 -0.00013 0.00176 -0.00064 0.00113 0.00185 D24 -3.13531 -0.00008 0.00187 0.00049 0.00236 -3.13295 D25 -0.00051 0.00002 0.00090 -0.00009 0.00081 0.00030 D26 3.12238 0.00002 -0.00511 -0.00112 -0.00623 3.11615 D27 3.13773 0.00007 -0.00083 -0.00071 -0.00154 3.13619 D28 -0.02257 0.00006 -0.00684 -0.00174 -0.00858 -0.03114 D29 0.64238 -0.00005 -0.04009 -0.00117 -0.04127 0.60111 D30 -2.50575 -0.00011 -0.04020 -0.00250 -0.04270 -2.54846 D31 -1.51139 -0.00005 -0.04066 -0.00170 -0.04236 -1.55376 D32 1.62366 -0.00011 -0.04078 -0.00303 -0.04380 1.57986 D33 2.75777 -0.00005 -0.03994 -0.00147 -0.04141 2.71635 D34 -0.39036 -0.00011 -0.04006 -0.00280 -0.04285 -0.43321 D35 2.92125 -0.00008 0.00076 -0.00066 0.00010 2.92135 D36 -1.19512 -0.00017 0.00257 0.00084 0.00342 -1.19170 D37 0.85994 -0.00011 0.00266 0.00065 0.00331 0.86325 D38 -1.17894 0.00006 0.00179 -0.00053 0.00127 -1.17767 D39 0.98788 -0.00002 0.00360 0.00098 0.00458 0.99246 D40 3.04294 0.00004 0.00369 0.00078 0.00447 3.04742 D41 0.79244 -0.00000 0.00092 -0.00062 0.00030 0.79275 D42 2.95926 -0.00008 0.00273 0.00088 0.00362 2.96288 D43 -1.26886 -0.00003 0.00282 0.00069 0.00351 -1.26535 D44 0.00260 0.00001 0.00111 -0.00051 0.00060 0.00320 D45 -3.13945 0.00000 0.00121 -0.00049 0.00072 -3.13873 D46 -3.13775 -0.00000 0.00127 -0.00046 0.00080 -3.13695 D47 0.00339 -0.00001 0.00136 -0.00044 0.00092 0.00431 D48 3.13943 0.00001 -0.00064 0.00044 -0.00019 3.13924 D49 0.00317 0.00006 -0.00056 0.00153 0.00097 0.00415 D50 -0.00367 0.00003 -0.00082 0.00038 -0.00044 -0.00412 D51 -3.13993 0.00008 -0.00074 0.00146 0.00072 -3.13921 D52 3.13925 -0.00002 -0.00129 0.00036 -0.00093 3.13831 D53 0.01645 -0.00001 0.00475 0.00139 0.00615 0.02260 D54 -0.00184 -0.00001 -0.00140 0.00033 -0.00106 -0.00291 D55 -3.12463 0.00000 0.00465 0.00137 0.00602 -3.11861 D56 -3.00601 -0.00000 -0.01187 -0.01017 -0.02204 -3.02805 D57 0.17753 -0.00001 -0.01381 -0.01174 -0.02556 0.15198 D58 1.10899 -0.00005 -0.01297 -0.01146 -0.02443 1.08456 D59 -1.99065 -0.00006 -0.01491 -0.01303 -0.02795 -2.01860 D60 -0.92410 -0.00001 -0.01354 -0.01106 -0.02458 -0.94868 D61 2.25945 -0.00002 -0.01548 -0.01263 -0.02810 2.23135 D62 -3.12623 -0.00001 0.00682 0.00219 0.00901 -3.11722 D63 -1.08875 -0.00005 0.00827 0.00109 0.00935 -1.07940 D64 -0.96203 0.00005 0.00749 0.00312 0.01061 -0.95141 D65 1.07546 0.00001 0.00894 0.00201 0.01096 1.08641 D66 1.07627 -0.00001 0.00728 0.00235 0.00963 1.08590 D67 3.11376 -0.00005 0.00873 0.00124 0.00997 3.12373 D68 -3.09577 -0.00003 -0.00067 -0.00240 -0.00306 -3.09883 D69 0.00624 -0.00002 0.00122 -0.00092 0.00029 0.00653 Item Value Threshold Converged? Maximum Force 0.000284 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.105512 0.010000 NO RMS Displacement 0.030804 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409964 0.000000 3 C 1.389487 2.437515 0.000000 4 C 2.438933 1.390361 2.846205 0.000000 5 C 4.596764 4.589047 3.647862 3.628763 0.000000 6 C 4.666243 5.383315 3.294631 5.040393 2.593166 7 C 2.411127 2.803440 1.405886 2.471945 2.255904 8 C 2.766635 2.385099 2.433063 1.398715 2.255715 9 C 3.821234 4.218145 2.623505 3.650794 1.373736 10 C 6.010019 6.632414 4.666597 6.137152 3.104111 11 C 6.913231 7.738503 5.542090 7.424756 4.610565 12 N 6.883303 7.309955 5.587983 6.591916 3.088015 13 N 4.123977 3.720116 3.572562 2.524390 1.383836 14 O 8.076567 8.826200 6.731249 8.419660 5.410195 15 O 6.904551 7.896128 5.544454 7.769835 5.296296 16 H 1.086688 2.160341 2.146047 3.412864 5.629511 17 H 2.162558 1.086670 3.413031 2.144017 5.617301 18 H 2.153086 3.422326 1.087284 3.933406 4.211871 19 H 3.429279 2.163035 3.933448 1.087243 4.170241 20 H 5.675372 5.640199 4.690190 4.604179 1.079797 21 H 5.058658 5.818773 3.713432 5.521271 3.130038 22 H 4.329205 5.269556 2.956006 5.192557 3.413740 23 H 5.998759 6.524458 4.744654 5.983692 3.106717 24 H 7.781562 8.194209 6.488520 7.443920 3.906710 25 H 7.149266 7.636851 5.836145 6.972668 3.562230 26 H 4.875893 4.230434 4.493171 2.885775 2.128692 27 H 8.679614 9.525389 7.331134 9.210331 6.301710 6 7 8 9 10 6 C 0.000000 7 C 2.618314 0.000000 8 C 3.766072 1.422727 0.000000 9 C 1.504661 1.444571 2.310468 0.000000 10 C 1.533712 3.864583 4.795954 2.558830 0.000000 11 C 2.523546 5.035615 6.139848 3.881794 1.531935 12 N 2.482423 4.548090 5.194164 3.105315 1.472981 13 N 3.725446 2.251832 1.378997 2.257235 4.415569 14 O 3.722774 6.133559 7.113634 4.917973 2.384099 15 O 2.850197 5.306771 6.563210 4.340040 2.459163 16 H 5.395356 3.397617 3.853157 4.746464 6.757858 17 H 6.461612 3.889938 3.375015 5.303047 7.711512 18 H 3.109436 2.170632 3.427401 2.962736 4.486217 19 H 5.936339 3.459206 2.172284 4.479584 6.928983 20 H 3.006038 3.316143 3.274391 2.216446 3.037258 21 H 1.100839 3.157427 4.286258 2.164780 2.149901 22 H 1.095395 2.743331 4.080580 2.133082 2.140384 23 H 2.159868 3.905420 4.692638 2.734129 1.097145 24 H 3.366745 5.454042 6.052143 4.023125 2.054058 25 H 2.697999 4.876049 5.589060 3.471403 2.051253 26 H 4.648560 3.227630 2.128458 3.222269 5.183272 27 H 4.401142 6.863998 7.928098 5.706677 3.217126 11 12 13 14 15 11 C 0.000000 12 N 2.480280 0.000000 13 N 5.901297 4.462396 0.000000 14 O 1.361779 2.893475 6.715661 0.000000 15 O 1.210913 3.432227 6.526367 2.252583 0.000000 16 H 7.497838 7.732175 5.209523 8.687379 7.345632 17 H 8.799475 8.390392 4.643985 9.884065 8.928226 18 H 5.081007 5.568059 4.422454 6.324867 4.881354 19 H 8.290348 7.238803 2.864881 9.216352 8.715815 20 H 4.546141 2.550169 2.152611 5.141711 5.383891 21 H 2.804722 2.689335 4.243847 4.070297 2.843206 22 H 2.620339 3.401020 4.350542 3.879011 2.630335 23 H 2.132190 2.076095 4.285904 2.577441 3.156572 24 H 2.644298 1.018800 5.243553 2.540121 3.720634 25 H 2.699170 1.020289 4.916913 3.251002 3.376239 26 H 6.701956 5.037271 1.007659 7.410068 7.405048 27 H 1.882540 3.752325 7.606910 0.975542 2.278194 16 17 18 19 20 16 H 0.000000 17 H 2.475946 0.000000 18 H 2.475097 4.307316 0.000000 19 H 4.314472 2.485947 5.020641 0.000000 20 H 6.702952 6.649337 5.168774 5.016869 0.000000 21 H 5.726603 6.877722 3.432479 6.413756 3.446466 22 H 4.891543 6.306157 2.475450 6.180726 3.972456 23 H 6.771198 7.575559 4.675041 6.720207 3.056212 24 H 8.623897 9.269401 6.441647 8.048190 3.233143 25 H 7.957862 8.715947 5.739858 7.645486 3.076160 26 H 5.958298 5.016869 5.392813 2.841312 2.525351 27 H 9.207208 10.572797 6.807461 10.049037 6.070349 21 22 23 24 25 21 H 0.000000 22 H 1.740280 0.000000 23 H 3.056213 2.546950 0.000000 24 H 3.619217 4.166057 2.374671 0.000000 25 H 2.471334 3.626729 2.929923 1.636432 0.000000 26 H 5.139362 5.324573 4.988231 5.726126 5.511532 27 H 4.628774 4.409884 3.479356 3.396195 3.943776 26 27 26 H 0.000000 27 H 8.334192 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.346886 -1.855146 -0.041377 2 6 0 4.273678 -0.810736 -0.236985 3 6 0 1.993885 -1.590466 0.131853 4 6 0 3.864669 0.517845 -0.263210 5 6 0 0.464530 1.721325 0.135048 6 6 0 -1.043675 -0.360952 0.472618 7 6 0 1.547200 -0.257627 0.108937 8 6 0 2.501706 0.778814 -0.088193 9 6 0 0.252585 0.368544 0.245567 10 6 0 -2.267584 0.284044 -0.189424 11 6 0 -3.463336 -0.673405 -0.172285 12 7 0 -2.604034 1.569592 0.446063 13 7 0 1.810725 1.971974 -0.064791 14 8 0 -4.504691 -0.159876 -0.883840 15 8 0 -3.541750 -1.731865 0.410658 16 1 0 3.700102 -2.882692 -0.024651 17 1 0 5.325980 -1.047450 -0.369200 18 1 0 1.291219 -2.405888 0.285264 19 1 0 4.579355 1.323317 -0.413323 20 1 0 -0.253725 2.525684 0.190521 21 1 0 -1.255239 -0.480468 1.546304 22 1 0 -0.954533 -1.383152 0.089145 23 1 0 -2.038628 0.499253 -1.240609 24 1 0 -3.432374 1.964841 0.003814 25 1 0 -2.841148 1.411048 1.425670 26 1 0 2.215751 2.885190 -0.196572 27 1 0 -5.235341 -0.800155 -0.795093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4624249 0.2923470 0.2512810 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.4087961198 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355506370 A.U. after 16 cycles Convg = 0.6216D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000266103 RMS 0.000056054 Step number 24 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.38D-01 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00027 0.00117 0.00480 0.00679 0.01762 Eigenvalues --- 0.01935 0.01949 0.01957 0.01965 0.01984 Eigenvalues --- 0.01989 0.02073 0.02181 0.02302 0.02469 Eigenvalues --- 0.03311 0.03969 0.04084 0.04177 0.04346 Eigenvalues --- 0.04496 0.04997 0.05442 0.05589 0.07056 Eigenvalues --- 0.10008 0.13573 0.15028 0.15661 0.15950 Eigenvalues --- 0.15995 0.15999 0.16000 0.16008 0.16327 Eigenvalues --- 0.16591 0.17804 0.19596 0.21650 0.22011 Eigenvalues --- 0.22415 0.22565 0.23512 0.24323 0.24659 Eigenvalues --- 0.25768 0.27756 0.30079 0.32277 0.34288 Eigenvalues --- 0.34399 0.34600 0.34921 0.35784 0.38445 Eigenvalues --- 0.40508 0.41969 0.43013 0.43461 0.43885 Eigenvalues --- 0.43980 0.44002 0.44041 0.44062 0.44073 Eigenvalues --- 0.44146 0.44404 0.44612 0.45904 0.49523 Eigenvalues --- 0.52416 0.53610 0.55211 0.68363 0.98579 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21718 -0.10635 -0.21629 0.10546 Cosine: 0.975 > 0.500 Length: 1.206 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00516110 RMS(Int)= 0.00004332 Iteration 2 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66445 0.00001 -0.00001 0.00007 0.00007 2.66451 R2 2.62575 -0.00001 0.00001 -0.00010 -0.00009 2.62566 R3 2.05354 0.00002 -0.00000 0.00010 0.00009 2.05364 R4 2.62740 -0.00002 0.00001 -0.00007 -0.00006 2.62734 R5 2.05351 0.00001 -0.00000 0.00008 0.00008 2.05359 R6 2.65674 0.00006 -0.00002 0.00015 0.00013 2.65687 R7 2.05467 0.00001 -0.00000 0.00009 0.00009 2.05475 R8 2.64319 0.00001 0.00000 0.00000 0.00000 2.64319 R9 2.05459 0.00002 -0.00000 0.00010 0.00009 2.05468 R10 2.59598 0.00014 -0.00001 0.00028 0.00027 2.59625 R11 2.61507 -0.00005 0.00004 -0.00016 -0.00013 2.61495 R12 2.04052 0.00005 0.00000 0.00012 0.00012 2.04064 R13 2.84340 0.00010 -0.00001 0.00024 0.00023 2.84363 R14 2.89830 -0.00004 -0.00001 -0.00001 -0.00002 2.89827 R15 2.08028 0.00004 0.00007 0.00008 0.00015 2.08043 R16 2.07000 0.00000 -0.00007 -0.00010 -0.00018 2.06982 R17 2.68856 0.00002 -0.00002 0.00010 0.00009 2.68865 R18 2.72984 -0.00012 0.00001 -0.00030 -0.00029 2.72955 R19 2.60593 0.00001 0.00000 0.00010 0.00010 2.60603 R20 2.89494 -0.00001 0.00026 -0.00015 0.00011 2.89505 R21 2.78353 0.00027 -0.00023 0.00081 0.00058 2.78411 R22 2.07330 -0.00002 0.00014 0.00003 0.00017 2.07347 R23 2.57339 0.00013 0.00001 -0.00017 -0.00016 2.57323 R24 2.28829 0.00003 -0.00005 0.00008 0.00003 2.28832 R25 1.92525 0.00005 -0.00003 0.00009 0.00006 1.92531 R26 1.92807 0.00006 -0.00002 0.00012 0.00011 1.92817 R27 1.90420 0.00001 -0.00000 0.00006 0.00005 1.90425 R28 1.84351 0.00026 -0.00003 0.00031 0.00028 1.84378 A1 2.11326 0.00002 -0.00001 0.00009 0.00008 2.11335 A2 2.08163 -0.00001 0.00000 -0.00006 -0.00005 2.08157 A3 2.08829 -0.00001 0.00000 -0.00003 -0.00003 2.08826 A4 2.11422 -0.00001 0.00001 -0.00010 -0.00009 2.11414 A5 2.08524 -0.00000 -0.00000 -0.00003 -0.00004 2.08520 A6 2.08372 0.00001 -0.00001 0.00013 0.00012 2.08385 A7 2.08052 0.00001 -0.00002 0.00010 0.00008 2.08061 A8 2.09904 -0.00002 0.00003 -0.00007 -0.00004 2.09900 A9 2.10361 0.00000 -0.00001 -0.00002 -0.00004 2.10358 A10 2.05170 0.00000 -0.00000 -0.00000 -0.00000 2.05170 A11 2.11432 0.00001 -0.00000 0.00011 0.00011 2.11443 A12 2.11716 -0.00001 0.00000 -0.00011 -0.00011 2.11706 A13 1.91779 -0.00005 -0.00001 -0.00014 -0.00015 1.91764 A14 2.24823 -0.00015 0.00001 -0.00079 -0.00078 2.24744 A15 2.11715 0.00020 -0.00000 0.00094 0.00094 2.11809 A16 2.00254 0.00019 0.00001 0.00001 0.00002 2.00255 A17 1.94484 -0.00003 -0.00009 0.00004 -0.00004 1.94479 A18 1.90656 -0.00007 0.00009 -0.00004 0.00005 1.90661 A19 1.88947 -0.00005 0.00002 -0.00001 0.00001 1.88948 A20 1.88207 -0.00009 0.00001 -0.00024 -0.00023 1.88184 A21 1.82944 0.00004 -0.00004 0.00025 0.00021 1.82965 A22 2.07115 -0.00005 0.00004 -0.00027 -0.00024 2.07091 A23 2.33803 0.00003 -0.00004 0.00028 0.00024 2.33826 A24 1.87401 0.00002 0.00001 -0.00001 -0.00000 1.87401 A25 2.13550 0.00003 -0.00002 0.00019 0.00016 2.13567 A26 2.28078 -0.00001 0.00002 -0.00013 -0.00011 2.28067 A27 1.86690 -0.00002 0.00000 -0.00005 -0.00005 1.86685 A28 2.24271 -0.00003 0.00009 -0.00073 -0.00065 2.24206 A29 1.85561 0.00001 0.00000 0.00012 0.00012 1.85573 A30 2.18485 0.00002 -0.00009 0.00061 0.00051 2.18536 A31 1.93394 -0.00000 -0.00009 0.00042 0.00033 1.93427 A32 1.94236 0.00011 0.00008 0.00017 0.00024 1.94260 A33 1.90661 -0.00003 -0.00031 -0.00039 -0.00070 1.90591 A34 1.94158 -0.00008 0.00104 0.00078 0.00181 1.94340 A35 1.87151 0.00001 -0.00070 -0.00057 -0.00128 1.87023 A36 1.86484 -0.00002 -0.00006 -0.00049 -0.00055 1.86429 A37 1.93409 0.00009 -0.00015 0.00052 0.00037 1.93446 A38 2.21710 -0.00009 0.00027 -0.00030 -0.00003 2.21706 A39 2.13134 0.00000 -0.00007 -0.00015 -0.00022 2.13113 A40 1.91455 -0.00003 -0.00007 -0.00053 -0.00060 1.91395 A41 1.90889 -0.00002 0.00006 -0.00042 -0.00036 1.90853 A42 1.86305 -0.00002 -0.00011 -0.00069 -0.00080 1.86225 A43 1.91047 0.00003 -0.00001 0.00009 0.00008 1.91055 A44 2.18224 0.00000 -0.00003 0.00012 0.00008 2.18232 A45 2.19016 -0.00004 -0.00001 -0.00021 -0.00022 2.18994 A46 1.85219 0.00002 0.00001 0.00004 0.00006 1.85225 D1 -0.00017 -0.00000 0.00001 -0.00008 -0.00007 -0.00025 D2 3.14099 -0.00000 0.00001 -0.00016 -0.00015 3.14084 D3 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D4 0.00125 0.00000 0.00001 -0.00007 -0.00006 0.00119 D5 0.00155 0.00001 0.00003 0.00026 0.00029 0.00184 D6 -3.13778 0.00001 -0.00005 0.00020 0.00015 -3.13763 D7 3.14128 0.00000 0.00003 0.00017 0.00020 3.14148 D8 0.00195 0.00001 -0.00005 0.00011 0.00006 0.00201 D9 0.00029 -0.00000 -0.00002 -0.00021 -0.00023 0.00006 D10 3.14081 0.00000 -0.00000 -0.00004 -0.00004 3.14077 D11 -3.14087 -0.00000 -0.00003 -0.00013 -0.00016 -3.14103 D12 -0.00035 0.00000 -0.00001 0.00004 0.00003 -0.00032 D13 -0.00297 -0.00000 -0.00006 -0.00014 -0.00019 -0.00316 D14 3.13671 -0.00000 -0.00006 -0.00044 -0.00050 3.13621 D15 3.13635 -0.00001 0.00003 -0.00008 -0.00005 3.13630 D16 -0.00716 -0.00000 0.00003 -0.00039 -0.00036 -0.00752 D17 -0.00183 0.00001 -0.00000 0.00033 0.00033 -0.00150 D18 3.14018 0.00002 -0.00016 0.00013 -0.00004 3.14015 D19 3.14084 0.00000 -0.00002 0.00016 0.00014 3.14098 D20 -0.00033 0.00001 -0.00018 -0.00004 -0.00022 -0.00056 D21 3.13719 -0.00005 -0.00014 -0.00206 -0.00219 3.13500 D22 0.00239 -0.00002 -0.00022 -0.00010 -0.00032 0.00207 D23 0.00185 -0.00006 0.00031 -0.00326 -0.00294 -0.00109 D24 -3.13295 -0.00002 0.00022 -0.00129 -0.00107 -3.13402 D25 0.00030 0.00001 0.00034 0.00025 0.00059 0.00089 D26 3.11615 0.00004 -0.00179 -0.00000 -0.00179 3.11436 D27 3.13619 0.00001 -0.00007 0.00133 0.00127 3.13746 D28 -0.03114 0.00004 -0.00219 0.00108 -0.00111 -0.03226 D29 0.60111 0.00005 -0.00224 0.00500 0.00276 0.60387 D30 -2.54846 0.00000 -0.00214 0.00270 0.00056 -2.54790 D31 -1.55376 0.00000 -0.00220 0.00497 0.00277 -1.55099 D32 1.57986 -0.00004 -0.00210 0.00266 0.00057 1.58043 D33 2.71635 0.00001 -0.00216 0.00467 0.00251 2.71887 D34 -0.43321 -0.00004 -0.00206 0.00236 0.00031 -0.43291 D35 2.92135 -0.00003 -0.00123 -0.00412 -0.00535 2.91600 D36 -1.19170 -0.00006 0.00011 -0.00269 -0.00258 -1.19428 D37 0.86325 -0.00003 -0.00012 -0.00343 -0.00355 0.85970 D38 -1.17767 0.00001 -0.00132 -0.00406 -0.00538 -1.18305 D39 0.99246 -0.00001 0.00001 -0.00263 -0.00261 0.98984 D40 3.04742 0.00002 -0.00022 -0.00337 -0.00359 3.04383 D41 0.79275 -0.00001 -0.00135 -0.00390 -0.00525 0.78750 D42 2.96288 -0.00003 -0.00002 -0.00246 -0.00248 2.96040 D43 -1.26535 -0.00000 -0.00024 -0.00321 -0.00345 -1.26881 D44 0.00320 -0.00000 0.00004 -0.00016 -0.00012 0.00308 D45 -3.13873 -0.00001 0.00017 -0.00000 0.00017 -3.13856 D46 -3.13695 -0.00001 0.00005 0.00007 0.00011 -3.13684 D47 0.00431 -0.00001 0.00017 0.00023 0.00040 0.00471 D48 3.13924 0.00001 0.00003 0.00020 0.00023 3.13947 D49 0.00415 0.00005 -0.00005 0.00209 0.00203 0.00618 D50 -0.00412 0.00002 0.00003 -0.00008 -0.00005 -0.00417 D51 -3.13921 0.00005 -0.00005 0.00180 0.00175 -3.13746 D52 3.13831 -0.00000 -0.00017 -0.00011 -0.00028 3.13803 D53 0.02260 -0.00004 0.00197 0.00014 0.00210 0.02471 D54 -0.00291 0.00000 -0.00031 -0.00029 -0.00060 -0.00351 D55 -3.11861 -0.00003 0.00183 -0.00004 0.00178 -3.11683 D56 -3.02805 0.00003 -0.00890 -0.00761 -0.01651 -3.04456 D57 0.15198 0.00001 -0.01032 -0.00974 -0.02005 0.13192 D58 1.08456 -0.00005 -0.00968 -0.00870 -0.01838 1.06617 D59 -2.01860 -0.00008 -0.01110 -0.01082 -0.02192 -2.04052 D60 -0.94868 0.00001 -0.00976 -0.00819 -0.01795 -0.96663 D61 2.23135 -0.00002 -0.01117 -0.01032 -0.02149 2.20986 D62 -3.11722 0.00002 0.00120 -0.00104 0.00016 -3.11706 D63 -1.07940 -0.00003 0.00106 -0.00242 -0.00136 -1.08076 D64 -0.95141 0.00005 0.00190 0.00020 0.00210 -0.94931 D65 1.08641 -0.00000 0.00176 -0.00118 0.00058 1.08699 D66 1.08590 0.00001 0.00158 -0.00036 0.00122 1.08712 D67 3.12373 -0.00004 0.00144 -0.00174 -0.00030 3.12342 D68 -3.09883 -0.00005 -0.00150 -0.00295 -0.00445 -3.10328 D69 0.00653 -0.00003 -0.00015 -0.00095 -0.00111 0.00543 Item Value Threshold Converged? Maximum Force 0.000266 0.002500 YES RMS Force 0.000056 0.001667 YES Maximum Displacement 0.040190 0.010000 NO RMS Displacement 0.005161 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409998 0.000000 3 C 1.389439 2.437559 0.000000 4 C 2.438875 1.390327 2.846192 0.000000 5 C 4.596844 4.589135 3.648055 3.628779 0.000000 6 C 4.666977 5.383951 3.295455 5.040753 2.592998 7 C 2.411201 2.803642 1.405954 2.472098 2.255990 8 C 2.766509 2.385068 2.432990 1.398717 2.255768 9 C 3.821198 4.218158 2.623556 3.650743 1.373876 10 C 6.010121 6.632672 4.666748 6.137440 3.104395 11 C 6.911593 7.737177 5.540685 7.423817 4.610970 12 N 6.885096 7.311979 5.589758 6.593993 3.090166 13 N 4.123921 3.720106 3.572585 2.524376 1.383770 14 O 8.081849 8.831249 6.736025 8.423750 5.410722 15 O 6.894002 7.887049 5.534841 7.763110 5.296799 16 H 1.086737 2.160379 2.146027 3.412841 5.629653 17 H 2.162600 1.086711 3.413075 2.144095 5.617441 18 H 2.153054 3.422386 1.087330 3.933437 4.212192 19 H 3.429331 2.163111 3.933484 1.087292 4.170093 20 H 5.675481 5.640535 4.690242 4.604607 1.079859 21 H 5.060310 5.819704 3.715327 5.521315 3.128873 22 H 4.330176 5.270689 2.956867 5.193566 3.414033 23 H 5.997291 6.522964 4.743313 5.982114 3.104803 24 H 7.782717 8.195794 6.489629 7.445788 3.908858 25 H 7.152495 7.640463 5.839230 6.976386 3.566019 26 H 4.875688 4.230213 4.493108 2.885558 2.128698 27 H 8.681632 9.527500 7.332988 9.212194 6.302429 6 7 8 9 10 6 C 0.000000 7 C 2.618634 0.000000 8 C 3.766268 1.422772 0.000000 9 C 1.504782 1.444416 2.310379 0.000000 10 C 1.533701 3.864609 4.796191 2.558935 0.000000 11 C 2.523874 5.034577 6.139152 3.881568 1.531993 12 N 2.482866 4.549877 5.196238 3.107268 1.473287 13 N 3.725344 2.251870 1.379051 2.257178 4.415925 14 O 3.723966 6.136914 7.116822 4.919694 2.384382 15 O 2.849278 5.300360 6.558134 4.337598 2.459211 16 H 5.396222 3.397720 3.853080 4.746486 6.757951 17 H 6.462296 3.890178 3.375073 5.303105 7.711812 18 H 3.110502 2.170708 3.427400 2.962916 4.486378 19 H 5.936544 3.459334 2.172264 4.479460 6.929240 20 H 3.004891 3.316136 3.274781 2.216221 3.036458 21 H 1.100918 3.158006 4.286011 2.164917 2.149955 22 H 1.095301 2.743872 4.081328 2.133153 2.140134 23 H 2.159408 3.903657 4.690923 2.732188 1.097234 24 H 3.366863 5.455355 6.054022 4.024619 2.053940 25 H 2.698851 4.879285 5.592752 3.474829 2.051313 26 H 4.648466 3.227639 2.128416 3.222274 5.183584 27 H 4.401947 6.865350 7.929605 5.707585 3.217563 11 12 13 14 15 11 C 0.000000 12 N 2.482115 0.000000 13 N 5.901299 4.464520 0.000000 14 O 1.361696 2.886195 6.717439 0.000000 15 O 1.210929 3.441618 6.524675 2.252387 0.000000 16 H 7.495975 7.733908 5.209517 8.693220 7.333595 17 H 8.798061 8.392474 4.644055 9.889504 8.918505 18 H 5.079487 5.569675 4.422568 6.329917 4.870366 19 H 8.289506 7.240804 2.864730 9.220135 8.709843 20 H 4.546153 2.551340 2.153159 5.139217 5.386765 21 H 2.807792 2.688637 4.242613 4.068658 2.852838 22 H 2.618379 3.401048 4.351127 3.882960 2.619388 23 H 2.131345 2.076012 4.284286 2.584284 3.150307 24 H 2.645221 1.018830 5.245826 2.530260 3.729131 25 H 2.701372 1.020346 4.920635 3.239213 3.391378 26 H 6.702050 5.039491 1.007687 7.411270 7.404252 27 H 1.882611 3.749620 7.608111 0.975688 2.277987 16 17 18 19 20 16 H 0.000000 17 H 2.475938 0.000000 18 H 2.475031 4.307345 0.000000 19 H 4.314574 2.486177 5.020723 0.000000 20 H 6.703074 6.649783 5.168790 5.017273 0.000000 21 H 5.728755 6.878714 3.435333 6.413339 3.444227 22 H 4.892509 6.307361 2.476141 6.181731 3.971736 23 H 6.769867 7.574133 4.674046 6.718579 3.053194 24 H 8.624885 9.271052 6.442463 8.050145 3.234697 25 H 7.960957 8.719640 5.742543 7.649177 3.079235 26 H 5.958135 5.016715 5.392868 2.840888 2.526257 27 H 9.209364 10.575068 6.809340 10.050841 6.069406 21 22 23 24 25 21 H 0.000000 22 H 1.740409 0.000000 23 H 3.055875 2.547585 0.000000 24 H 3.618637 4.165619 2.374512 0.000000 25 H 2.471106 3.626325 2.929800 1.636013 0.000000 26 H 5.138163 5.325127 4.986321 5.728632 5.515608 27 H 4.629139 4.411178 3.483117 3.392163 3.938116 26 27 26 H 0.000000 27 H 8.335177 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.346720 -1.854723 -0.039335 2 6 0 4.273561 -0.810595 -0.236457 3 6 0 1.993840 -1.589841 0.134141 4 6 0 3.864557 0.517925 -0.264047 5 6 0 0.464531 1.722186 0.132962 6 6 0 -1.043910 -0.358844 0.475833 7 6 0 1.546991 -0.257012 0.109622 8 6 0 2.501612 0.779073 -0.089140 9 6 0 0.252590 0.369422 0.245428 10 6 0 -2.267957 0.284180 -0.187844 11 6 0 -3.462179 -0.675316 -0.173598 12 7 0 -2.606069 1.570754 0.445385 13 7 0 1.810738 1.972380 -0.066910 14 8 0 -4.510512 -0.154204 -0.869050 15 8 0 -3.532827 -1.743319 0.392732 16 1 0 3.699924 -2.882307 -0.021547 17 1 0 5.325837 -1.047596 -0.368691 18 1 0 1.291245 -2.405138 0.288858 19 1 0 4.579144 1.323344 -0.415278 20 1 0 -0.254520 2.526043 0.186586 21 1 0 -1.254909 -0.474395 1.550145 22 1 0 -0.955485 -1.382294 0.095810 23 1 0 -2.037547 0.498581 -1.238971 24 1 0 -3.434633 1.963949 0.001657 25 1 0 -2.844873 1.413108 1.424785 26 1 0 2.215787 2.885219 -0.201420 27 1 0 -5.238065 -0.798993 -0.786098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4621390 0.2924651 0.2512062 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.3886996665 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355509567 A.U. after 10 cycles Convg = 0.8529D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000167085 RMS 0.000029495 Step number 25 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 5.02D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00021 0.00121 0.00504 0.00716 0.01566 Eigenvalues --- 0.01933 0.01949 0.01957 0.01959 0.01983 Eigenvalues --- 0.01986 0.02039 0.02183 0.02215 0.02528 Eigenvalues --- 0.03329 0.03883 0.04091 0.04154 0.04301 Eigenvalues --- 0.04407 0.04997 0.05500 0.05591 0.07014 Eigenvalues --- 0.10006 0.13671 0.14494 0.15634 0.15956 Eigenvalues --- 0.15994 0.16000 0.16000 0.16005 0.16299 Eigenvalues --- 0.16422 0.18063 0.19659 0.21793 0.22016 Eigenvalues --- 0.22494 0.22605 0.23427 0.24340 0.24568 Eigenvalues --- 0.25538 0.27471 0.30127 0.32445 0.34309 Eigenvalues --- 0.34394 0.34618 0.34943 0.36062 0.38448 Eigenvalues --- 0.40491 0.42161 0.42907 0.43468 0.43919 Eigenvalues --- 0.43972 0.43998 0.44051 0.44062 0.44081 Eigenvalues --- 0.44117 0.44402 0.44679 0.45703 0.48022 Eigenvalues --- 0.52570 0.53609 0.55166 0.66828 0.98495 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.46653 0.42226 -0.75635 -0.91803 -0.44907 DIIS coeff's: 1.28571 -0.05992 0.00887 Cosine: 0.826 > 0.500 Length: 1.940 GDIIS step was calculated using 8 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00664936 RMS(Int)= 0.00005276 Iteration 2 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66451 -0.00001 0.00003 -0.00000 0.00003 2.66454 R2 2.62566 0.00001 -0.00005 0.00001 -0.00004 2.62562 R3 2.05364 -0.00001 0.00005 -0.00006 -0.00001 2.05362 R4 2.62734 0.00000 -0.00003 -0.00001 -0.00004 2.62730 R5 2.05359 -0.00002 0.00003 -0.00006 -0.00003 2.05355 R6 2.65687 0.00002 0.00011 0.00004 0.00014 2.65701 R7 2.05475 -0.00002 0.00004 -0.00010 -0.00006 2.05470 R8 2.64319 0.00000 -0.00000 0.00001 0.00001 2.64320 R9 2.05468 -0.00002 0.00005 -0.00007 -0.00002 2.05466 R10 2.59625 0.00005 0.00025 0.00001 0.00026 2.59651 R11 2.61495 -0.00005 -0.00008 -0.00014 -0.00023 2.61472 R12 2.04064 0.00002 0.00014 -0.00005 0.00009 2.04072 R13 2.84363 0.00000 0.00016 -0.00012 0.00005 2.84367 R14 2.89827 -0.00005 -0.00001 -0.00015 -0.00016 2.89811 R15 2.08043 0.00001 0.00010 0.00009 0.00019 2.08062 R16 2.06982 0.00002 -0.00013 -0.00005 -0.00018 2.06964 R17 2.68865 0.00000 0.00004 0.00003 0.00006 2.68871 R18 2.72955 -0.00008 -0.00040 0.00001 -0.00039 2.72916 R19 2.60603 -0.00001 0.00009 -0.00004 0.00005 2.60607 R20 2.89505 0.00004 0.00032 0.00016 0.00049 2.89553 R21 2.78411 0.00006 0.00030 -0.00018 0.00012 2.78423 R22 2.07347 0.00001 0.00021 0.00011 0.00032 2.07379 R23 2.57323 0.00017 0.00006 0.00036 0.00042 2.57365 R24 2.28832 -0.00001 -0.00003 -0.00009 -0.00012 2.28820 R25 1.92531 0.00002 0.00006 -0.00002 0.00004 1.92535 R26 1.92817 0.00003 0.00007 0.00005 0.00012 1.92830 R27 1.90425 -0.00001 0.00002 -0.00000 0.00002 1.90427 R28 1.84378 0.00010 0.00037 -0.00018 0.00019 1.84397 A1 2.11335 0.00001 0.00006 0.00001 0.00007 2.11342 A2 2.08157 -0.00000 -0.00001 -0.00001 -0.00002 2.08155 A3 2.08826 -0.00001 -0.00005 -0.00000 -0.00005 2.08821 A4 2.11414 -0.00000 -0.00005 0.00001 -0.00004 2.11410 A5 2.08520 -0.00000 -0.00004 0.00003 -0.00001 2.08519 A6 2.08385 0.00000 0.00009 -0.00004 0.00005 2.08390 A7 2.08061 -0.00000 0.00002 -0.00001 0.00001 2.08062 A8 2.09900 -0.00001 0.00002 -0.00009 -0.00006 2.09894 A9 2.10358 0.00001 -0.00004 0.00009 0.00005 2.10363 A10 2.05170 -0.00000 -0.00001 0.00000 -0.00001 2.05169 A11 2.11443 0.00000 0.00011 -0.00005 0.00006 2.11449 A12 2.11706 -0.00000 -0.00010 0.00005 -0.00005 2.11701 A13 1.91764 -0.00002 -0.00013 0.00001 -0.00013 1.91751 A14 2.24744 -0.00009 -0.00082 -0.00022 -0.00104 2.24641 A15 2.11809 0.00010 0.00095 0.00021 0.00117 2.11926 A16 2.00255 0.00009 0.00022 -0.00024 -0.00002 2.00253 A17 1.94479 -0.00005 -0.00030 -0.00002 -0.00032 1.94447 A18 1.90661 -0.00001 0.00010 0.00021 0.00031 1.90692 A19 1.88948 0.00000 0.00007 0.00010 0.00017 1.88965 A20 1.88184 -0.00007 -0.00026 -0.00023 -0.00049 1.88135 A21 1.82965 0.00003 0.00018 0.00020 0.00038 1.83003 A22 2.07091 -0.00001 -0.00013 -0.00001 -0.00014 2.07077 A23 2.33826 0.00001 0.00007 0.00009 0.00016 2.33843 A24 1.87401 0.00000 0.00005 -0.00008 -0.00002 1.87398 A25 2.13567 0.00001 0.00010 0.00000 0.00011 2.13577 A26 2.28067 -0.00001 -0.00005 -0.00004 -0.00008 2.28059 A27 1.86685 -0.00000 -0.00005 0.00004 -0.00002 1.86683 A28 2.24206 -0.00000 -0.00050 -0.00012 -0.00062 2.24144 A29 1.85573 0.00001 0.00010 0.00002 0.00012 1.85584 A30 2.18536 -0.00001 0.00040 0.00009 0.00048 2.18584 A31 1.93427 -0.00003 0.00013 -0.00013 0.00000 1.93427 A32 1.94260 0.00006 0.00029 0.00010 0.00039 1.94300 A33 1.90591 -0.00001 -0.00061 -0.00032 -0.00093 1.90498 A34 1.94340 -0.00002 0.00194 0.00064 0.00259 1.94598 A35 1.87023 0.00001 -0.00142 -0.00040 -0.00181 1.86842 A36 1.86429 -0.00002 -0.00048 0.00006 -0.00042 1.86387 A37 1.93446 0.00002 0.00003 0.00018 0.00021 1.93467 A38 2.21706 -0.00003 0.00017 0.00008 0.00025 2.21732 A39 2.13113 0.00001 -0.00011 -0.00023 -0.00035 2.13078 A40 1.91395 -0.00002 -0.00072 0.00012 -0.00059 1.91336 A41 1.90853 -0.00002 -0.00021 -0.00038 -0.00059 1.90794 A42 1.86225 -0.00000 -0.00081 -0.00006 -0.00087 1.86138 A43 1.91055 0.00001 0.00003 0.00001 0.00006 1.91061 A44 2.18232 0.00001 0.00007 0.00000 0.00011 2.18243 A45 2.18994 -0.00001 -0.00025 0.00001 -0.00020 2.18975 A46 1.85225 -0.00001 0.00005 -0.00022 -0.00017 1.85208 D1 -0.00025 -0.00000 -0.00010 0.00005 -0.00005 -0.00030 D2 3.14084 0.00000 -0.00013 0.00014 0.00000 3.14085 D3 -3.13990 -0.00000 -0.00002 -0.00011 -0.00013 -3.14003 D4 0.00119 0.00000 -0.00005 -0.00002 -0.00007 0.00112 D5 0.00184 -0.00000 0.00019 -0.00015 0.00004 0.00187 D6 -3.13763 0.00001 0.00023 -0.00003 0.00019 -3.13743 D7 3.14148 -0.00000 0.00011 0.00000 0.00012 -3.14159 D8 0.00201 0.00001 0.00015 0.00013 0.00027 0.00229 D9 0.00006 0.00000 -0.00019 0.00015 -0.00005 0.00002 D10 3.14077 0.00001 0.00017 0.00001 0.00018 3.14095 D11 -3.14103 -0.00000 -0.00016 0.00006 -0.00010 -3.14113 D12 -0.00032 0.00000 0.00021 -0.00008 0.00013 -0.00019 D13 -0.00316 0.00000 0.00001 0.00006 0.00007 -0.00309 D14 3.13621 0.00000 -0.00010 -0.00040 -0.00049 3.13571 D15 3.13630 -0.00000 -0.00002 -0.00007 -0.00009 3.13621 D16 -0.00752 -0.00001 -0.00013 -0.00052 -0.00065 -0.00817 D17 -0.00150 0.00000 0.00040 -0.00025 0.00016 -0.00134 D18 3.14015 0.00002 0.00012 0.00042 0.00054 3.14069 D19 3.14098 -0.00000 0.00004 -0.00011 -0.00007 3.14090 D20 -0.00056 0.00001 -0.00025 0.00056 0.00031 -0.00025 D21 3.13500 -0.00002 -0.00185 -0.00033 -0.00218 3.13282 D22 0.00207 0.00000 -0.00028 0.00033 0.00005 0.00212 D23 -0.00109 -0.00002 -0.00178 -0.00103 -0.00282 -0.00391 D24 -3.13402 0.00000 -0.00021 -0.00038 -0.00059 -3.13461 D25 0.00089 -0.00001 0.00029 -0.00037 -0.00009 0.00080 D26 3.11436 0.00003 -0.00203 0.00077 -0.00126 3.11311 D27 3.13746 -0.00001 0.00022 0.00027 0.00049 3.13795 D28 -0.03226 0.00003 -0.00209 0.00142 -0.00068 -0.03293 D29 0.60387 0.00004 0.00704 0.00016 0.00720 0.61107 D30 -2.54790 0.00001 0.00519 -0.00062 0.00458 -2.54332 D31 -1.55099 0.00001 0.00703 0.00022 0.00724 -1.54374 D32 1.58043 -0.00002 0.00518 -0.00056 0.00462 1.58505 D33 2.71887 0.00001 0.00693 -0.00015 0.00678 2.72564 D34 -0.43291 -0.00002 0.00508 -0.00092 0.00415 -0.42875 D35 2.91600 -0.00001 -0.00457 0.00023 -0.00434 2.91166 D36 -1.19428 -0.00000 -0.00174 0.00104 -0.00070 -1.19498 D37 0.85970 0.00001 -0.00254 0.00098 -0.00155 0.85815 D38 -1.18305 -0.00000 -0.00476 0.00012 -0.00464 -1.18770 D39 0.98984 -0.00000 -0.00193 0.00093 -0.00100 0.98885 D40 3.04383 0.00001 -0.00273 0.00087 -0.00186 3.04197 D41 0.78750 -0.00001 -0.00465 0.00029 -0.00436 0.78314 D42 2.96040 -0.00001 -0.00182 0.00110 -0.00071 2.95968 D43 -1.26881 0.00001 -0.00262 0.00104 -0.00157 -1.27038 D44 0.00308 -0.00000 -0.00032 0.00015 -0.00017 0.00291 D45 -3.13856 -0.00002 -0.00009 -0.00038 -0.00047 -3.13904 D46 -3.13684 -0.00000 -0.00023 0.00049 0.00025 -3.13658 D47 0.00471 -0.00001 -0.00001 -0.00004 -0.00005 0.00466 D48 3.13947 0.00001 0.00028 0.00024 0.00052 3.13998 D49 0.00618 0.00003 0.00179 0.00087 0.00266 0.00884 D50 -0.00417 0.00001 0.00018 -0.00018 0.00000 -0.00417 D51 -3.13746 0.00003 0.00169 0.00046 0.00215 -3.13531 D52 3.13803 0.00000 0.00009 -0.00034 -0.00026 3.13777 D53 0.02471 -0.00004 0.00241 -0.00150 0.00091 0.02562 D54 -0.00351 0.00002 -0.00016 0.00025 0.00008 -0.00343 D55 -3.11683 -0.00003 0.00216 -0.00091 0.00125 -3.11558 D56 -3.04456 0.00001 -0.01841 -0.00298 -0.02139 -3.06596 D57 0.13192 0.00001 -0.02166 -0.00389 -0.02554 0.10638 D58 1.06617 -0.00004 -0.02030 -0.00349 -0.02379 1.04238 D59 -2.04052 -0.00004 -0.02355 -0.00439 -0.02795 -2.06847 D60 -0.96663 -0.00001 -0.01993 -0.00368 -0.02361 -0.99024 D61 2.20986 -0.00001 -0.02318 -0.00458 -0.02776 2.18210 D62 -3.11706 0.00003 0.00087 0.00041 0.00128 -3.11578 D63 -1.08076 0.00000 -0.00064 0.00020 -0.00044 -1.08120 D64 -0.94931 0.00002 0.00269 0.00079 0.00348 -0.94583 D65 1.08699 -0.00000 0.00119 0.00057 0.00176 1.08876 D66 1.08712 0.00001 0.00174 0.00070 0.00244 1.08956 D67 3.12342 -0.00002 0.00024 0.00048 0.00072 3.12414 D68 -3.10328 -0.00003 -0.00438 -0.00139 -0.00578 -3.10905 D69 0.00543 -0.00003 -0.00132 -0.00053 -0.00185 0.00358 Item Value Threshold Converged? Maximum Force 0.000167 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.044721 0.010000 NO RMS Displacement 0.006652 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410012 0.000000 3 C 1.389418 2.437604 0.000000 4 C 2.438839 1.390305 2.846223 0.000000 5 C 4.596872 4.589132 3.648204 3.628721 0.000000 6 C 4.667515 5.384352 3.296062 5.040921 2.592755 7 C 2.411258 2.803770 1.406030 2.472205 2.256032 8 C 2.766433 2.385047 2.432984 1.398724 2.255735 9 C 3.821086 4.218056 2.623529 3.650609 1.374012 10 C 6.008087 6.631223 4.664771 6.136698 3.105749 11 C 6.907845 7.734286 5.537186 7.422084 4.612379 12 N 6.885532 7.312343 5.590337 6.594281 3.090713 13 N 4.123882 3.720086 3.572637 2.524355 1.383650 14 O 8.086073 8.835939 6.739662 8.428313 5.413159 15 O 6.880668 7.875629 5.522599 7.754791 5.297645 16 H 1.086731 2.160374 2.145969 3.412798 5.629688 17 H 2.162591 1.086693 3.413080 2.144092 5.617418 18 H 2.152971 3.422365 1.087298 3.933435 4.212468 19 H 3.429318 2.163118 3.933503 1.087280 4.169906 20 H 5.675505 5.640822 4.690159 4.605049 1.079905 21 H 5.064506 5.822298 3.719885 5.522069 3.125854 22 H 4.329818 5.270903 2.956207 5.194153 3.414977 23 H 5.991074 6.518058 4.737291 5.979012 3.106866 24 H 7.781937 8.195524 6.488971 7.446159 3.910953 25 H 7.155522 7.642848 5.842233 6.977822 3.565241 26 H 4.875504 4.229999 4.493072 2.885348 2.128654 27 H 8.682007 9.528683 7.333183 9.214025 6.304680 6 7 8 9 10 6 C 0.000000 7 C 2.618803 0.000000 8 C 3.766294 1.422806 0.000000 9 C 1.504807 1.444212 2.310220 0.000000 10 C 1.533614 3.863449 4.795788 2.558864 0.000000 11 C 2.524016 5.032561 6.138054 3.881262 1.532251 12 N 2.483177 4.550301 5.196580 3.108021 1.473349 13 N 3.725114 2.251897 1.379075 2.257089 4.416591 14 O 3.725283 6.140292 7.120784 4.922103 2.384950 15 O 2.848254 5.292431 6.551937 4.334669 2.459544 16 H 5.396849 3.397754 3.852998 4.746381 6.755518 17 H 6.462693 3.890288 3.375059 5.302985 7.710251 18 H 3.111422 2.170782 3.427405 2.963045 4.484073 19 H 5.936559 3.459391 2.172230 4.479260 6.928762 20 H 3.003465 3.316023 3.275140 2.215846 3.037783 21 H 1.101018 3.159793 4.285955 2.164787 2.150083 22 H 1.095207 2.743807 4.081911 2.133332 2.139622 23 H 2.158776 3.899747 4.688723 2.730679 1.097404 24 H 3.366817 5.455372 6.054699 4.025467 2.053602 25 H 2.699009 4.881060 5.593764 3.475887 2.051008 26 H 4.648246 3.227629 2.128343 3.222242 5.184592 27 H 4.402649 6.866284 7.931430 5.708820 3.218174 11 12 13 14 15 11 C 0.000000 12 N 2.484569 0.000000 13 N 5.901781 4.464814 0.000000 14 O 1.361917 2.877042 6.720804 0.000000 15 O 1.210864 3.453591 6.522744 2.252314 0.000000 16 H 7.491479 7.734353 5.209473 8.697391 7.318262 17 H 8.794910 8.392787 4.644035 9.894442 8.906228 18 H 5.075326 5.570483 4.422671 6.333124 4.856302 19 H 8.288178 7.240923 2.864615 9.224789 8.702508 20 H 4.547937 2.550754 2.153780 5.139402 5.390614 21 H 2.810370 2.688767 4.240334 4.065479 2.863572 22 H 2.616192 3.400891 4.352051 3.888011 2.607093 23 H 2.130324 2.075877 4.284865 2.593382 3.142178 24 H 2.646319 1.018851 5.247464 2.517715 3.739467 25 H 2.704648 1.020410 4.920308 3.224800 3.411062 26 H 6.703039 5.039761 1.007698 7.414625 7.403505 27 H 1.882758 3.746254 7.610505 0.975789 2.277683 16 17 18 19 20 16 H 0.000000 17 H 2.475911 0.000000 18 H 2.474880 4.307266 0.000000 19 H 4.314567 2.486246 5.020708 0.000000 20 H 6.703038 6.650124 5.168624 5.017791 0.000000 21 H 5.733941 6.881423 3.441791 6.413196 3.438675 22 H 4.891848 6.307562 2.474736 6.182477 3.971825 23 H 6.762745 7.568982 4.667266 6.716286 3.057255 24 H 8.623709 9.270666 6.441524 8.050738 3.237102 25 H 7.964477 8.722128 5.746223 7.650059 3.075614 26 H 5.957940 5.016487 5.392902 2.840547 2.527315 27 H 9.209206 10.576239 6.808849 10.053016 6.070773 21 22 23 24 25 21 H 0.000000 22 H 1.740670 0.000000 23 H 3.055600 2.547044 0.000000 24 H 3.618403 4.164828 2.374748 0.000000 25 H 2.471089 3.625807 2.929550 1.635553 0.000000 26 H 5.135414 5.326217 4.987737 5.730704 5.514894 27 H 4.628130 4.413028 3.487957 3.386875 3.931701 26 27 26 H 0.000000 27 H 8.337931 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.345021 -1.855059 -0.038670 2 6 0 4.272411 -0.811615 -0.236930 3 6 0 1.992443 -1.589317 0.135682 4 6 0 3.864202 0.517119 -0.264858 5 6 0 0.465227 1.723837 0.133156 6 6 0 -1.044311 -0.355264 0.481024 7 6 0 1.546306 -0.256176 0.110872 8 6 0 2.501521 0.779160 -0.089181 9 6 0 0.252574 0.371145 0.246793 10 6 0 -2.267568 0.283557 -0.187949 11 6 0 -3.460463 -0.678000 -0.173735 12 7 0 -2.606907 1.574111 0.436611 13 7 0 1.811380 1.972931 -0.067619 14 8 0 -4.517258 -0.149345 -0.850879 15 8 0 -3.522447 -1.755355 0.375498 16 1 0 3.697572 -2.882858 -0.020764 17 1 0 5.324415 -1.049371 -0.369828 18 1 0 1.289586 -2.404148 0.291437 19 1 0 4.579091 1.322057 -0.417125 20 1 0 -0.254274 2.527393 0.186183 21 1 0 -1.255965 -0.463337 1.556088 22 1 0 -0.956290 -1.381112 0.107705 23 1 0 -2.034714 0.491942 -1.239924 24 1 0 -3.435761 1.963151 -0.010274 25 1 0 -2.847278 1.422012 1.416573 26 1 0 2.216947 2.885260 -0.204100 27 1 0 -5.241168 -0.799013 -0.773089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613815 0.2926970 0.2511675 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.4064358758 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355512120 A.U. after 11 cycles Convg = 0.2834D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000055399 RMS 0.000013510 Step number 26 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 6.46D-02 DXMaxT set to 1.94D-01 Eigenvalues --- 0.00016 0.00124 0.00496 0.00715 0.01341 Eigenvalues --- 0.01920 0.01946 0.01952 0.01957 0.01975 Eigenvalues --- 0.01986 0.02010 0.02172 0.02203 0.02409 Eigenvalues --- 0.03359 0.03888 0.04083 0.04134 0.04343 Eigenvalues --- 0.04470 0.04989 0.05467 0.05609 0.06999 Eigenvalues --- 0.10034 0.13375 0.15129 0.15682 0.15954 Eigenvalues --- 0.15994 0.16000 0.16000 0.16009 0.16253 Eigenvalues --- 0.16406 0.18193 0.19442 0.21886 0.22030 Eigenvalues --- 0.22540 0.22788 0.23575 0.24323 0.24372 Eigenvalues --- 0.25332 0.27266 0.30207 0.32491 0.34303 Eigenvalues --- 0.34413 0.34596 0.35268 0.36411 0.38454 Eigenvalues --- 0.40496 0.41986 0.43064 0.43345 0.43902 Eigenvalues --- 0.43960 0.44001 0.44047 0.44062 0.44072 Eigenvalues --- 0.44131 0.44393 0.44594 0.45863 0.47200 Eigenvalues --- 0.52616 0.53616 0.55147 0.67027 0.98520 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.29966 -0.27543 0.96331 -1.19490 -0.07894 DIIS coeff's: -0.55982 0.59484 0.09706 0.37891 -0.26558 DIIS coeff's: 0.04089 Cosine: 0.720 > 0.500 Length: 2.004 GDIIS step was calculated using 11 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00515669 RMS(Int)= 0.00004325 Iteration 2 RMS(Cart)= 0.00004678 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66454 -0.00000 -0.00000 0.00000 -0.00000 2.66453 R2 2.62562 0.00001 0.00000 0.00001 0.00002 2.62564 R3 2.05362 -0.00001 -0.00003 0.00001 -0.00002 2.05361 R4 2.62730 0.00001 0.00000 0.00002 0.00002 2.62732 R5 2.05355 -0.00001 -0.00004 0.00002 -0.00002 2.05353 R6 2.65701 -0.00001 0.00003 -0.00003 -0.00000 2.65701 R7 2.05470 -0.00001 -0.00005 0.00002 -0.00003 2.05467 R8 2.64320 -0.00000 0.00001 -0.00001 0.00000 2.64321 R9 2.05466 -0.00001 -0.00004 0.00001 -0.00002 2.05464 R10 2.59651 -0.00001 0.00011 -0.00004 0.00007 2.59658 R11 2.61472 -0.00002 -0.00001 -0.00005 -0.00007 2.61465 R12 2.04072 -0.00001 0.00004 0.00002 0.00006 2.04078 R13 2.84367 -0.00002 0.00002 -0.00005 -0.00003 2.84365 R14 2.89811 0.00001 -0.00010 0.00006 -0.00003 2.89808 R15 2.08062 -0.00001 0.00014 0.00001 0.00015 2.08077 R16 2.06964 0.00001 -0.00011 0.00000 -0.00010 2.06954 R17 2.68871 -0.00001 -0.00002 0.00002 0.00000 2.68871 R18 2.72916 0.00001 -0.00014 0.00005 -0.00008 2.72908 R19 2.60607 -0.00001 0.00001 0.00000 0.00001 2.60609 R20 2.89553 0.00004 0.00052 0.00007 0.00060 2.89613 R21 2.78423 -0.00006 -0.00017 -0.00018 -0.00035 2.78388 R22 2.07379 0.00001 0.00023 0.00005 0.00028 2.07408 R23 2.57365 0.00002 0.00021 -0.00004 0.00017 2.57382 R24 2.28820 0.00000 -0.00012 0.00003 -0.00010 2.28811 R25 1.92535 -0.00000 0.00000 -0.00001 -0.00000 1.92535 R26 1.92830 -0.00000 0.00002 -0.00000 0.00002 1.92832 R27 1.90427 -0.00001 -0.00000 -0.00000 -0.00001 1.90426 R28 1.84397 -0.00002 0.00004 -0.00002 0.00003 1.84400 A1 2.11342 -0.00000 0.00001 0.00000 0.00001 2.11343 A2 2.08155 0.00000 0.00002 -0.00002 0.00000 2.08156 A3 2.08821 -0.00000 -0.00003 0.00001 -0.00002 2.08819 A4 2.11410 -0.00000 0.00001 -0.00001 0.00000 2.11410 A5 2.08519 0.00000 -0.00000 0.00000 0.00000 2.08519 A6 2.08390 -0.00000 -0.00001 0.00001 -0.00000 2.08389 A7 2.08062 -0.00000 -0.00003 0.00001 -0.00003 2.08059 A8 2.09894 0.00000 0.00003 -0.00001 0.00002 2.09896 A9 2.10363 0.00000 0.00001 0.00000 0.00001 2.10364 A10 2.05169 -0.00000 -0.00001 -0.00000 -0.00001 2.05167 A11 2.11449 -0.00000 -0.00000 0.00000 0.00000 2.11449 A12 2.11701 0.00000 0.00001 0.00000 0.00001 2.11702 A13 1.91751 0.00001 -0.00009 0.00006 -0.00004 1.91747 A14 2.24641 0.00001 -0.00048 -0.00004 -0.00051 2.24590 A15 2.11926 -0.00002 0.00056 -0.00002 0.00054 2.11980 A16 2.00253 0.00004 0.00031 -0.00014 0.00016 2.00269 A17 1.94447 -0.00002 -0.00027 0.00000 -0.00028 1.94420 A18 1.90692 -0.00000 0.00005 0.00005 0.00010 1.90702 A19 1.88965 -0.00000 -0.00005 -0.00001 -0.00006 1.88959 A20 1.88135 -0.00002 -0.00018 0.00012 -0.00007 1.88128 A21 1.83003 0.00000 0.00014 0.00001 0.00015 1.83018 A22 2.07077 0.00001 0.00004 -0.00001 0.00002 2.07079 A23 2.33843 -0.00000 -0.00006 0.00006 -0.00000 2.33842 A24 1.87398 -0.00000 0.00003 -0.00005 -0.00002 1.87396 A25 2.13577 0.00000 -0.00002 0.00001 0.00000 2.13577 A26 2.28059 -0.00000 0.00005 -0.00006 -0.00001 2.28058 A27 1.86683 0.00000 -0.00003 0.00004 0.00001 1.86683 A28 2.24144 0.00005 0.00008 -0.00000 0.00008 2.24152 A29 1.85584 -0.00001 0.00005 -0.00001 0.00003 1.85588 A30 2.18584 -0.00004 -0.00012 0.00001 -0.00012 2.18572 A31 1.93427 -0.00002 -0.00009 -0.00021 -0.00030 1.93397 A32 1.94300 0.00002 0.00029 -0.00010 0.00018 1.94318 A33 1.90498 0.00001 -0.00061 -0.00001 -0.00062 1.90437 A34 1.94598 -0.00000 0.00182 0.00024 0.00206 1.94804 A35 1.86842 -0.00000 -0.00134 -0.00009 -0.00143 1.86699 A36 1.86387 -0.00000 -0.00018 0.00018 -0.00001 1.86386 A37 1.93467 -0.00003 -0.00010 0.00007 -0.00003 1.93464 A38 2.21732 -0.00000 0.00039 -0.00019 0.00020 2.21752 A39 2.13078 0.00003 -0.00022 0.00013 -0.00009 2.13069 A40 1.91336 -0.00001 -0.00015 0.00001 -0.00014 1.91322 A41 1.90794 0.00002 -0.00007 -0.00003 -0.00009 1.90784 A42 1.86138 -0.00000 -0.00045 0.00002 -0.00043 1.86095 A43 1.91061 -0.00000 0.00005 -0.00005 0.00001 1.91062 A44 2.18243 0.00000 -0.00005 0.00005 0.00003 2.18245 A45 2.18975 0.00000 -0.00012 0.00004 -0.00005 2.18970 A46 1.85208 -0.00001 -0.00004 -0.00007 -0.00011 1.85197 D1 -0.00030 -0.00000 -0.00001 -0.00003 -0.00003 -0.00033 D2 3.14085 0.00000 -0.00001 0.00006 0.00005 3.14089 D3 -3.14003 -0.00000 -0.00004 -0.00003 -0.00007 -3.14010 D4 0.00112 0.00000 -0.00004 0.00005 0.00001 0.00113 D5 0.00187 -0.00000 0.00010 -0.00018 -0.00009 0.00179 D6 -3.13743 -0.00000 0.00007 -0.00007 0.00000 -3.13743 D7 -3.14159 -0.00000 0.00013 -0.00017 -0.00005 3.14155 D8 0.00229 -0.00000 0.00010 -0.00006 0.00004 0.00233 D9 0.00002 0.00000 -0.00008 0.00018 0.00010 0.00012 D10 3.14095 0.00000 0.00007 0.00002 0.00009 3.14105 D11 -3.14113 0.00000 -0.00008 0.00010 0.00002 -3.14111 D12 -0.00019 -0.00000 0.00008 -0.00006 0.00001 -0.00018 D13 -0.00309 0.00000 -0.00010 0.00022 0.00013 -0.00297 D14 3.13571 0.00000 -0.00037 -0.00004 -0.00041 3.13531 D15 3.13621 0.00000 -0.00007 0.00011 0.00004 3.13624 D16 -0.00817 -0.00000 -0.00034 -0.00015 -0.00049 -0.00866 D17 -0.00134 -0.00000 0.00008 -0.00014 -0.00006 -0.00140 D18 3.14069 0.00001 0.00014 0.00022 0.00036 3.14105 D19 3.14090 -0.00000 -0.00007 0.00003 -0.00005 3.14086 D20 -0.00025 0.00001 -0.00001 0.00039 0.00037 0.00013 D21 3.13282 0.00000 -0.00087 -0.00003 -0.00091 3.13191 D22 0.00212 0.00000 -0.00011 0.00014 0.00003 0.00215 D23 -0.00391 -0.00000 -0.00034 -0.00047 -0.00082 -0.00473 D24 -3.13461 0.00000 0.00042 -0.00030 0.00012 -3.13449 D25 0.00080 -0.00001 0.00022 -0.00024 -0.00002 0.00078 D26 3.11311 0.00003 -0.00182 0.00140 -0.00041 3.11269 D27 3.13795 -0.00000 -0.00027 0.00016 -0.00011 3.13784 D28 -0.03293 0.00004 -0.00230 0.00180 -0.00050 -0.03344 D29 0.61107 -0.00000 0.00086 0.00010 0.00096 0.61203 D30 -2.54332 -0.00000 -0.00004 -0.00010 -0.00014 -2.54346 D31 -1.54374 -0.00001 0.00092 0.00023 0.00115 -1.54260 D32 1.58505 -0.00001 0.00002 0.00002 0.00005 1.58509 D33 2.72564 0.00000 0.00087 0.00019 0.00106 2.72670 D34 -0.42875 0.00000 -0.00003 -0.00001 -0.00004 -0.42879 D35 2.91166 0.00000 -0.00270 -0.00025 -0.00295 2.90871 D36 -1.19498 -0.00000 -0.00020 -0.00016 -0.00036 -1.19534 D37 0.85815 0.00001 -0.00064 -0.00001 -0.00065 0.85750 D38 -1.18770 -0.00000 -0.00289 -0.00036 -0.00325 -1.19095 D39 0.98885 -0.00001 -0.00039 -0.00027 -0.00066 0.98819 D40 3.04197 0.00001 -0.00083 -0.00012 -0.00095 3.04103 D41 0.78314 -0.00001 -0.00284 -0.00030 -0.00314 0.78000 D42 2.95968 -0.00001 -0.00034 -0.00021 -0.00055 2.95913 D43 -1.27038 0.00000 -0.00078 -0.00006 -0.00083 -1.27121 D44 0.00291 -0.00000 0.00001 -0.00006 -0.00006 0.00285 D45 -3.13904 -0.00001 -0.00004 -0.00035 -0.00039 -3.13943 D46 -3.13658 0.00000 0.00021 0.00013 0.00034 -3.13624 D47 0.00466 -0.00000 0.00016 -0.00015 0.00001 0.00467 D48 3.13998 0.00000 0.00022 0.00025 0.00047 3.14045 D49 0.00884 0.00000 0.00096 0.00041 0.00137 0.01021 D50 -0.00417 -0.00000 -0.00003 0.00001 -0.00002 -0.00419 D51 -3.13531 0.00000 0.00071 0.00018 0.00088 -3.13443 D52 3.13777 0.00000 -0.00029 -0.00008 -0.00037 3.13741 D53 0.02562 -0.00004 0.00176 -0.00173 0.00003 0.02565 D54 -0.00343 0.00001 -0.00024 0.00024 0.00001 -0.00342 D55 -3.11558 -0.00004 0.00182 -0.00141 0.00040 -3.11518 D56 -3.06596 -0.00002 -0.01500 -0.00193 -0.01693 -3.08288 D57 0.10638 -0.00000 -0.01759 -0.00223 -0.01981 0.08657 D58 1.04238 -0.00002 -0.01663 -0.00182 -0.01846 1.02392 D59 -2.06847 -0.00001 -0.01922 -0.00212 -0.02134 -2.08981 D60 -0.99024 -0.00002 -0.01659 -0.00211 -0.01870 -1.00894 D61 2.18210 -0.00001 -0.01918 -0.00241 -0.02159 2.16051 D62 -3.11578 0.00001 0.00209 0.00035 0.00244 -3.11334 D63 -1.08120 0.00002 0.00143 0.00036 0.00179 -1.07941 D64 -0.94583 -0.00000 0.00353 0.00019 0.00372 -0.94211 D65 1.08876 0.00000 0.00287 0.00020 0.00307 1.09182 D66 1.08956 -0.00000 0.00278 0.00031 0.00309 1.09265 D67 3.12414 -0.00000 0.00212 0.00032 0.00244 3.12658 D68 -3.10905 0.00000 -0.00328 -0.00056 -0.00384 -3.11290 D69 0.00358 -0.00001 -0.00083 -0.00028 -0.00112 0.00246 Item Value Threshold Converged? Maximum Force 0.000055 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.038505 0.010000 NO RMS Displacement 0.005158 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410010 0.000000 3 C 1.389427 2.437619 0.000000 4 C 2.438848 1.390315 2.846250 0.000000 5 C 4.596874 4.589123 3.648225 3.628701 0.000000 6 C 4.667334 5.384197 3.295870 5.040807 2.592822 7 C 2.411246 2.803762 1.406029 2.472207 2.256054 8 C 2.766430 2.385047 2.432997 1.398724 2.255721 9 C 3.821034 4.218001 2.623485 3.650558 1.374049 10 C 6.007861 6.631241 4.664460 6.136947 3.106296 11 C 6.905917 7.732844 5.535331 7.421293 4.613128 12 N 6.885746 7.312797 5.590448 6.594937 3.091611 13 N 4.123885 3.720091 3.572654 2.524355 1.383615 14 O 8.091385 8.841312 6.744183 8.433014 5.414275 15 O 6.870051 7.866461 5.512866 7.748092 5.298163 16 H 1.086721 2.160366 2.145960 3.412799 5.629683 17 H 2.162582 1.086683 3.413085 2.144090 5.617396 18 H 2.152977 3.422369 1.087283 3.933447 4.212488 19 H 3.429316 2.163120 3.933518 1.087269 4.169874 20 H 5.675513 5.640962 4.690073 4.605277 1.079935 21 H 5.064479 5.821998 3.719974 5.521554 3.125350 22 H 4.329548 5.270774 2.955867 5.194159 3.415183 23 H 5.990158 6.517454 4.736270 5.978719 3.106873 24 H 7.782630 8.196889 6.489375 7.448075 3.913205 25 H 7.154530 7.641854 5.841258 6.976865 3.564558 26 H 4.875469 4.229960 4.493063 2.885300 2.128632 27 H 8.684249 9.531233 7.334966 9.216504 6.305715 6 7 8 9 10 6 C 0.000000 7 C 2.618670 0.000000 8 C 3.766197 1.422806 0.000000 9 C 1.504793 1.444168 2.310169 0.000000 10 C 1.533596 3.863477 4.796101 2.558971 0.000000 11 C 2.524001 5.031624 6.137613 3.881083 1.532567 12 N 2.483166 4.550670 5.197249 3.108448 1.473164 13 N 3.725089 2.251909 1.379081 2.257062 4.417131 14 O 3.725932 6.143979 7.124611 4.923965 2.385266 15 O 2.847422 5.286216 6.546977 4.332304 2.459911 16 H 5.396646 3.397732 3.852986 4.746321 6.755141 17 H 6.462525 3.890269 3.375049 5.302920 7.710254 18 H 3.111215 2.170773 3.427404 2.963011 4.483494 19 H 5.936455 3.459385 2.172227 4.479205 6.929130 20 H 3.003126 3.315982 3.275316 2.215641 3.037982 21 H 1.101096 3.159516 4.285380 2.164637 2.150076 22 H 1.095154 2.743728 4.081967 2.133352 2.139517 23 H 2.158418 3.899145 4.688521 2.730053 1.097554 24 H 3.366693 5.456433 6.056602 4.026520 2.053341 25 H 2.698151 4.880079 5.592811 3.475068 2.050789 26 H 4.648253 3.227621 2.128320 3.222221 5.185232 27 H 4.402895 6.868004 7.933522 5.709783 3.218526 11 12 13 14 15 11 C 0.000000 12 N 2.486421 0.000000 13 N 5.902151 4.465724 0.000000 14 O 1.362009 2.869847 6.723299 0.000000 15 O 1.210814 3.462577 6.521116 2.252294 0.000000 16 H 7.489133 7.734436 5.209467 8.703042 7.306073 17 H 8.793341 8.393246 4.644030 9.900208 8.896379 18 H 5.072969 5.570338 4.422674 6.337401 4.845065 19 H 8.287654 7.241709 2.864612 9.229437 8.696602 20 H 4.548967 2.551371 2.154094 5.138256 5.393882 21 H 2.811840 2.688513 4.239648 4.062121 2.871443 22 H 2.614662 3.400695 4.352216 3.891845 2.597927 23 H 2.129626 2.075820 4.284963 2.600549 3.135829 24 H 2.646936 1.018850 5.249977 2.507885 3.746785 25 H 2.708156 1.020423 4.919512 3.214803 3.426931 26 H 6.703688 5.040838 1.007694 7.416914 7.402756 27 H 1.882773 3.743278 7.612222 0.975803 2.277550 16 17 18 19 20 16 H 0.000000 17 H 2.475904 0.000000 18 H 2.474878 4.307262 0.000000 19 H 4.314560 2.486243 5.020709 0.000000 20 H 6.703005 6.650288 5.168428 5.018111 0.000000 21 H 5.734067 6.881116 3.442249 6.412564 3.437680 22 H 4.891485 6.307415 2.474179 6.182528 3.971663 23 H 6.761657 7.568366 4.665969 6.716175 3.057154 24 H 8.624054 9.272081 6.441236 8.053052 3.239482 25 H 7.963490 8.721124 5.745294 7.649137 3.074665 26 H 5.957895 5.016436 5.392884 2.840499 2.527808 27 H 9.211440 10.578982 6.810229 10.055635 6.070724 21 22 23 24 25 21 H 0.000000 22 H 1.740791 0.000000 23 H 3.055402 2.546870 0.000000 24 H 3.617578 4.164363 2.375703 0.000000 25 H 2.469828 3.624915 2.929522 1.635300 0.000000 26 H 5.134722 5.326407 4.987967 5.733685 5.514271 27 H 4.626414 4.414607 3.491830 3.382113 3.927745 26 27 26 H 0.000000 27 H 8.339722 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.344357 -1.854914 -0.036443 2 6 0 4.272010 -0.811908 -0.235761 3 6 0 1.991827 -1.588673 0.137591 4 6 0 3.864125 0.516905 -0.265127 5 6 0 0.465394 1.724860 0.131032 6 6 0 -1.044380 -0.353592 0.482237 7 6 0 1.546051 -0.255437 0.111476 8 6 0 2.501512 0.779458 -0.089680 9 6 0 0.252463 0.372314 0.246309 10 6 0 -2.267903 0.283800 -0.187571 11 6 0 -3.459467 -0.679928 -0.174608 12 7 0 -2.607627 1.575166 0.434661 13 7 0 1.811609 1.973402 -0.069773 14 8 0 -4.523688 -0.143776 -0.834186 15 8 0 -3.513773 -1.765865 0.358177 16 1 0 3.696642 -2.882775 -0.017489 17 1 0 5.323943 -1.050061 -0.368419 18 1 0 1.288770 -2.403152 0.294175 19 1 0 4.579198 1.321494 -0.418293 20 1 0 -0.254379 2.528277 0.183075 21 1 0 -1.255633 -0.459289 1.557696 22 1 0 -0.956556 -1.380158 0.111007 23 1 0 -2.034535 0.490545 -1.239911 24 1 0 -3.438031 1.961882 -0.011362 25 1 0 -2.846189 1.424835 1.415351 26 1 0 2.217381 2.885425 -0.207646 27 1 0 -5.244725 -0.797190 -0.761069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613993 0.2928375 0.2511019 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.4188652735 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355513493 A.U. after 10 cycles Convg = 0.9170D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000077446 RMS 0.000016180 Step number 27 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 4.90D-02 DXMaxT set to 1.94D-01 Eigenvalues --- 0.00009 0.00122 0.00502 0.00704 0.00959 Eigenvalues --- 0.01879 0.01937 0.01950 0.01957 0.01973 Eigenvalues --- 0.01987 0.01996 0.02134 0.02237 0.02360 Eigenvalues --- 0.03384 0.03936 0.04093 0.04165 0.04344 Eigenvalues --- 0.04539 0.05035 0.05460 0.05645 0.07006 Eigenvalues --- 0.10047 0.13283 0.15456 0.15700 0.15955 Eigenvalues --- 0.15993 0.15998 0.16000 0.16011 0.16282 Eigenvalues --- 0.16763 0.18131 0.19593 0.21731 0.21999 Eigenvalues --- 0.22538 0.22713 0.23436 0.24349 0.24732 Eigenvalues --- 0.26032 0.27940 0.30232 0.32733 0.34312 Eigenvalues --- 0.34411 0.34634 0.35237 0.36631 0.38583 Eigenvalues --- 0.40505 0.42257 0.43173 0.43396 0.43888 Eigenvalues --- 0.43988 0.44017 0.44045 0.44062 0.44075 Eigenvalues --- 0.44173 0.44426 0.44642 0.46121 0.50314 Eigenvalues --- 0.52737 0.53612 0.55139 0.68179 0.98572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.61552 0.75862 -0.50033 0.70290 -0.52918 DIIS coeff's: -0.42891 0.18031 -0.03168 0.18913 0.04363 Cosine: 0.778 > 0.500 Length: 1.243 GDIIS step was calculated using 10 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00358333 RMS(Int)= 0.00002005 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66453 -0.00000 -0.00001 0.00000 -0.00001 2.66452 R2 2.62564 0.00000 0.00000 0.00001 0.00001 2.62565 R3 2.05361 0.00000 -0.00002 0.00001 -0.00001 2.05359 R4 2.62732 0.00000 -0.00000 0.00001 0.00001 2.62732 R5 2.05353 0.00000 -0.00003 0.00001 -0.00001 2.05352 R6 2.65701 -0.00001 0.00003 -0.00003 0.00000 2.65701 R7 2.05467 0.00000 -0.00004 0.00001 -0.00003 2.05464 R8 2.64321 -0.00000 0.00001 -0.00001 -0.00001 2.64320 R9 2.05464 0.00000 -0.00003 0.00001 -0.00001 2.05463 R10 2.59658 -0.00004 0.00004 -0.00004 0.00001 2.59658 R11 2.61465 -0.00001 0.00001 -0.00008 -0.00008 2.61458 R12 2.04078 -0.00002 0.00001 -0.00001 0.00000 2.04079 R13 2.84365 -0.00002 -0.00002 -0.00004 -0.00005 2.84359 R14 2.89808 0.00003 -0.00008 0.00009 0.00002 2.89809 R15 2.08077 -0.00002 0.00008 -0.00003 0.00005 2.08082 R16 2.06954 0.00000 -0.00007 0.00003 -0.00004 2.06950 R17 2.68871 -0.00000 -0.00002 0.00002 0.00000 2.68872 R18 2.72908 0.00004 -0.00009 0.00004 -0.00005 2.72903 R19 2.60609 -0.00000 0.00000 0.00001 0.00001 2.60609 R20 2.89613 0.00002 0.00031 0.00014 0.00045 2.89658 R21 2.78388 -0.00008 -0.00013 -0.00017 -0.00029 2.78358 R22 2.07408 0.00001 0.00014 0.00007 0.00021 2.07429 R23 2.57382 -0.00004 0.00015 0.00005 0.00020 2.57402 R24 2.28811 0.00000 -0.00009 0.00000 -0.00008 2.28803 R25 1.92535 -0.00002 -0.00002 -0.00001 -0.00003 1.92531 R26 1.92832 -0.00001 0.00001 -0.00000 0.00001 1.92833 R27 1.90426 -0.00000 -0.00000 -0.00000 -0.00001 1.90426 R28 1.84400 -0.00005 0.00003 -0.00000 0.00003 1.84403 A1 2.11343 -0.00000 0.00000 0.00002 0.00002 2.11345 A2 2.08156 0.00000 0.00001 -0.00001 0.00000 2.08156 A3 2.08819 0.00000 -0.00002 -0.00001 -0.00002 2.08817 A4 2.11410 -0.00000 0.00001 -0.00002 -0.00000 2.11409 A5 2.08519 0.00000 -0.00000 0.00001 0.00001 2.08520 A6 2.08389 -0.00000 -0.00001 0.00000 -0.00000 2.08389 A7 2.08059 0.00000 -0.00002 0.00001 -0.00001 2.08058 A8 2.09896 -0.00000 0.00000 -0.00001 -0.00001 2.09895 A9 2.10364 -0.00000 0.00002 -0.00000 0.00002 2.10365 A10 2.05167 -0.00000 -0.00000 -0.00001 -0.00001 2.05166 A11 2.11449 -0.00000 0.00000 0.00000 0.00000 2.11450 A12 2.11702 0.00000 -0.00000 0.00001 0.00001 2.11703 A13 1.91747 0.00002 -0.00005 0.00008 0.00003 1.91750 A14 2.24590 0.00005 -0.00022 0.00010 -0.00012 2.24578 A15 2.11980 -0.00008 0.00026 -0.00017 0.00009 2.11989 A16 2.00269 -0.00003 0.00014 -0.00006 0.00008 2.00277 A17 1.94420 -0.00001 -0.00020 -0.00016 -0.00036 1.94383 A18 1.90702 0.00003 0.00011 0.00021 0.00032 1.90734 A19 1.88959 0.00002 0.00012 -0.00002 0.00010 1.88969 A20 1.88128 -0.00000 -0.00024 0.00003 -0.00021 1.88107 A21 1.83018 -0.00001 0.00007 0.00001 0.00008 1.83026 A22 2.07079 0.00000 0.00002 -0.00004 -0.00001 2.07078 A23 2.33842 0.00001 -0.00004 0.00006 0.00002 2.33844 A24 1.87396 -0.00001 0.00002 -0.00002 -0.00001 1.87396 A25 2.13577 0.00000 -0.00001 0.00004 0.00003 2.13580 A26 2.28058 -0.00000 0.00003 -0.00006 -0.00003 2.28055 A27 1.86683 0.00000 -0.00001 0.00002 0.00001 1.86684 A28 2.24152 0.00000 -0.00001 -0.00002 -0.00003 2.24148 A29 1.85588 -0.00001 0.00003 -0.00003 -0.00001 1.85587 A30 2.18572 0.00001 -0.00002 0.00006 0.00004 2.18576 A31 1.93397 -0.00000 -0.00003 -0.00018 -0.00022 1.93376 A32 1.94318 -0.00001 0.00027 0.00002 0.00028 1.94346 A33 1.90437 0.00000 -0.00036 -0.00014 -0.00051 1.90386 A34 1.94804 0.00001 0.00108 0.00039 0.00148 1.94952 A35 1.86699 -0.00000 -0.00084 -0.00022 -0.00106 1.86592 A36 1.86386 -0.00000 -0.00019 0.00011 -0.00007 1.86379 A37 1.93464 -0.00000 -0.00015 0.00014 -0.00001 1.93463 A38 2.21752 0.00001 0.00035 -0.00015 0.00019 2.21770 A39 2.13069 -0.00000 -0.00014 0.00002 -0.00013 2.13056 A40 1.91322 -0.00001 -0.00021 -0.00005 -0.00026 1.91296 A41 1.90784 0.00001 -0.00005 -0.00004 -0.00009 1.90776 A42 1.86095 0.00001 -0.00024 -0.00003 -0.00027 1.86068 A43 1.91062 -0.00001 0.00001 -0.00004 -0.00002 1.91060 A44 2.18245 0.00000 -0.00003 0.00007 0.00005 2.18250 A45 2.18970 0.00001 -0.00006 0.00003 -0.00002 2.18967 A46 1.85197 -0.00000 -0.00001 -0.00004 -0.00005 1.85192 D1 -0.00033 0.00000 -0.00002 0.00003 0.00001 -0.00032 D2 3.14089 0.00000 -0.00001 0.00005 0.00003 3.14093 D3 -3.14010 -0.00000 -0.00003 -0.00004 -0.00007 -3.14017 D4 0.00113 -0.00000 -0.00003 -0.00002 -0.00004 0.00109 D5 0.00179 -0.00000 0.00011 -0.00022 -0.00010 0.00169 D6 -3.13743 -0.00000 0.00010 -0.00016 -0.00006 -3.13749 D7 3.14155 -0.00000 0.00013 -0.00015 -0.00003 3.14152 D8 0.00233 -0.00000 0.00011 -0.00010 0.00001 0.00234 D9 0.00012 0.00000 -0.00007 0.00012 0.00004 0.00016 D10 3.14105 -0.00000 0.00004 -0.00001 0.00004 3.14108 D11 -3.14111 0.00000 -0.00008 0.00010 0.00002 -3.14109 D12 -0.00018 -0.00000 0.00004 -0.00003 0.00001 -0.00017 D13 -0.00297 0.00000 -0.00011 0.00025 0.00014 -0.00282 D14 3.13531 0.00000 -0.00008 -0.00004 -0.00012 3.13519 D15 3.13624 0.00000 -0.00010 0.00020 0.00010 3.13635 D16 -0.00866 0.00000 -0.00007 -0.00009 -0.00016 -0.00882 D17 -0.00140 -0.00000 0.00007 -0.00007 -0.00000 -0.00140 D18 3.14105 0.00000 -0.00007 0.00027 0.00020 3.14126 D19 3.14086 0.00000 -0.00005 0.00005 0.00001 3.14086 D20 0.00013 0.00000 -0.00019 0.00040 0.00021 0.00034 D21 3.13191 0.00001 -0.00062 0.00017 -0.00045 3.13146 D22 0.00215 0.00001 -0.00017 0.00015 -0.00002 0.00213 D23 -0.00473 0.00001 -0.00008 -0.00039 -0.00047 -0.00520 D24 -3.13449 -0.00000 0.00037 -0.00041 -0.00004 -3.13453 D25 0.00078 -0.00001 0.00025 -0.00026 -0.00002 0.00077 D26 3.11269 0.00003 -0.00185 0.00193 0.00007 3.11277 D27 3.13784 0.00000 -0.00025 0.00025 0.00000 3.13784 D28 -0.03344 0.00004 -0.00235 0.00244 0.00009 -0.03334 D29 0.61203 -0.00001 0.00138 -0.00037 0.00101 0.61305 D30 -2.54346 -0.00000 0.00085 -0.00034 0.00051 -2.54296 D31 -1.54260 -0.00001 0.00128 -0.00016 0.00111 -1.54148 D32 1.58509 0.00000 0.00074 -0.00014 0.00060 1.58570 D33 2.72670 -0.00001 0.00124 -0.00021 0.00103 2.72774 D34 -0.42879 0.00000 0.00071 -0.00018 0.00053 -0.42827 D35 2.90871 0.00001 -0.00134 -0.00024 -0.00158 2.90714 D36 -1.19534 0.00002 0.00023 0.00016 0.00039 -1.19495 D37 0.85750 0.00001 -0.00007 0.00022 0.00016 0.85765 D38 -1.19095 -0.00001 -0.00141 -0.00051 -0.00192 -1.19286 D39 0.98819 0.00000 0.00016 -0.00011 0.00005 0.98824 D40 3.04103 -0.00000 -0.00014 -0.00005 -0.00019 3.04084 D41 0.78000 -0.00001 -0.00139 -0.00049 -0.00188 0.77812 D42 2.95913 0.00000 0.00018 -0.00010 0.00008 2.95922 D43 -1.27121 -0.00000 -0.00012 -0.00004 -0.00015 -1.27137 D44 0.00285 -0.00000 0.00002 -0.00011 -0.00009 0.00276 D45 -3.13943 -0.00000 0.00013 -0.00039 -0.00025 -3.13968 D46 -3.13624 -0.00000 -0.00000 0.00011 0.00011 -3.13613 D47 0.00467 -0.00000 0.00011 -0.00017 -0.00006 0.00461 D48 3.14045 -0.00000 0.00001 0.00028 0.00029 3.14074 D49 0.01021 -0.00001 0.00044 0.00026 0.00070 0.01091 D50 -0.00419 -0.00000 0.00004 0.00001 0.00005 -0.00415 D51 -3.13443 -0.00001 0.00047 -0.00001 0.00046 -3.13397 D52 3.13741 0.00000 -0.00009 -0.00004 -0.00013 3.13727 D53 0.02565 -0.00004 0.00202 -0.00224 -0.00023 0.02542 D54 -0.00342 0.00001 -0.00021 0.00026 0.00005 -0.00338 D55 -3.11518 -0.00004 0.00190 -0.00194 -0.00005 -3.11523 D56 -3.08288 -0.00002 -0.00949 -0.00250 -0.01200 -3.09488 D57 0.08657 -0.00001 -0.01106 -0.00296 -0.01402 0.07255 D58 1.02392 -0.00001 -0.01060 -0.00269 -0.01329 1.01063 D59 -2.08981 -0.00000 -0.01217 -0.00314 -0.01531 -2.10512 D60 -1.00894 -0.00002 -0.01046 -0.00291 -0.01337 -1.02230 D61 2.16051 -0.00001 -0.01203 -0.00336 -0.01539 2.14513 D62 -3.11334 -0.00000 0.00128 0.00017 0.00145 -3.11189 D63 -1.07941 0.00000 0.00084 0.00008 0.00092 -1.07849 D64 -0.94211 -0.00000 0.00223 0.00024 0.00247 -0.93963 D65 1.09182 0.00000 0.00179 0.00015 0.00195 1.09377 D66 1.09265 -0.00000 0.00169 0.00026 0.00195 1.09460 D67 3.12658 0.00000 0.00125 0.00017 0.00142 3.12800 D68 -3.11290 0.00001 -0.00188 -0.00085 -0.00273 -3.11563 D69 0.00246 -0.00000 -0.00040 -0.00042 -0.00082 0.00164 Item Value Threshold Converged? Maximum Force 0.000077 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.025346 0.010000 NO RMS Displacement 0.003584 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410006 0.000000 3 C 1.389433 2.437633 0.000000 4 C 2.438845 1.390319 2.846267 0.000000 5 C 4.596831 4.589075 3.648205 3.628644 0.000000 6 C 4.667353 5.384197 3.295891 5.040783 2.592777 7 C 2.411245 2.803775 1.406031 2.472223 2.256027 8 C 2.766407 2.385036 2.432993 1.398720 2.255674 9 C 3.821010 4.217979 2.623471 3.650534 1.374053 10 C 6.007603 6.631113 4.664171 6.136956 3.106619 11 C 6.904785 7.731989 5.534242 7.420810 4.613593 12 N 6.885750 7.312768 5.590478 6.594881 3.091623 13 N 4.123869 3.720077 3.572660 2.524336 1.383575 14 O 8.095124 8.845061 6.747378 8.436261 5.415077 15 O 6.863319 7.860616 5.506707 7.743786 5.298463 16 H 1.086715 2.160358 2.145948 3.412793 5.629634 17 H 2.162577 1.086675 3.413092 2.144085 5.617338 18 H 2.152967 3.422363 1.087269 3.933450 4.212493 19 H 3.429308 2.163120 3.933528 1.087261 4.169806 20 H 5.675467 5.640939 4.690028 4.605264 1.079937 21 H 5.064837 5.822041 3.720430 5.521287 3.124647 22 H 4.329697 5.271034 2.955945 5.194489 3.415466 23 H 5.988992 6.516622 4.735062 5.978284 3.107360 24 H 7.782706 8.197244 6.489370 7.448692 3.914214 25 H 7.154232 7.641259 5.841044 6.975979 3.563298 26 H 4.875425 4.229912 4.493053 2.885245 2.128617 27 H 8.686052 9.533193 7.336429 9.218337 6.306451 6 7 8 9 10 6 C 0.000000 7 C 2.618644 0.000000 8 C 3.766155 1.422809 0.000000 9 C 1.504764 1.444139 2.310141 0.000000 10 C 1.533605 3.863383 4.796165 2.559019 0.000000 11 C 2.524015 5.031056 6.137331 3.881002 1.532803 12 N 2.483283 4.550674 5.197208 3.108500 1.473008 13 N 3.725036 2.251919 1.379084 2.257055 4.417371 14 O 3.726375 6.146544 7.127243 4.925313 2.385539 15 O 2.847013 5.282247 6.543773 4.330809 2.460204 16 H 5.396668 3.397719 3.852956 4.746290 6.754788 17 H 6.462520 3.890274 3.375032 5.302890 7.710111 18 H 3.111289 2.170775 3.427395 2.963023 4.483089 19 H 5.936412 3.459394 2.172223 4.479173 6.929201 20 H 3.002963 3.315936 3.275306 2.215583 3.038346 21 H 1.101122 3.159467 4.284993 2.164373 2.150177 22 H 1.095132 2.743946 4.082286 2.133545 2.139349 23 H 2.158135 3.898460 4.688257 2.729755 1.097667 24 H 3.366616 5.456743 6.057264 4.026945 2.053011 25 H 2.697833 4.879471 5.591858 3.474347 2.050594 26 H 4.648208 3.227622 2.128307 3.222222 5.185570 27 H 4.403107 6.869316 7.935044 5.710549 3.218834 11 12 13 14 15 11 C 0.000000 12 N 2.487735 0.000000 13 N 5.902359 4.465667 0.000000 14 O 1.362115 2.864746 6.725002 0.000000 15 O 1.210771 3.468947 6.520026 2.252274 0.000000 16 H 7.487752 7.734441 5.209444 8.707029 7.298354 17 H 8.792411 8.393201 4.644006 9.904233 8.890098 18 H 5.071611 5.570429 4.422686 6.340471 4.838014 19 H 8.287318 7.241620 2.864584 9.232628 8.692778 20 H 4.549799 2.551253 2.154116 5.137719 5.396152 21 H 2.812822 2.688850 4.238974 4.059676 2.877009 22 H 2.613584 3.400605 4.352559 3.894424 2.591796 23 H 2.129111 2.075715 4.285244 2.605734 3.131241 24 H 2.647306 1.018832 5.250974 2.500887 3.751879 25 H 2.710522 1.020430 4.918241 3.207423 3.438133 26 H 6.704096 5.040774 1.007690 7.418522 7.402226 27 H 1.882844 3.741182 7.613419 0.975821 2.277463 16 17 18 19 20 16 H 0.000000 17 H 2.475903 0.000000 18 H 2.474848 4.307249 0.000000 19 H 4.314551 2.486241 5.020705 0.000000 20 H 6.702948 6.650261 5.168388 5.018105 0.000000 21 H 5.734613 6.881167 3.443144 6.412141 3.436707 22 H 4.891548 6.307671 2.474066 6.182885 3.971808 23 H 6.760270 7.567498 4.664484 6.715945 3.058112 24 H 8.623958 9.272433 6.440977 8.053829 3.240777 25 H 7.963371 8.720525 5.745440 7.648077 3.072959 26 H 5.957844 5.016373 5.392882 2.840430 2.527891 27 H 9.213279 10.581095 6.811477 10.057530 6.070882 21 22 23 24 25 21 H 0.000000 22 H 1.740845 0.000000 23 H 3.055315 2.546409 0.000000 24 H 3.617451 4.163901 2.376078 0.000000 25 H 2.469697 3.624603 2.929438 1.635125 0.000000 26 H 5.133937 5.326788 4.988528 5.734916 5.512851 27 H 4.625148 4.415708 3.494642 3.378726 3.924698 26 27 26 H 0.000000 27 H 8.340994 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.344024 -1.854766 -0.035174 2 6 0 4.271780 -0.811980 -0.235126 3 6 0 1.991513 -1.588304 0.138714 4 6 0 3.864027 0.516860 -0.265277 5 6 0 0.465461 1.725378 0.130051 6 6 0 -1.044464 -0.352571 0.483252 7 6 0 1.545884 -0.255030 0.111929 8 6 0 2.501451 0.779637 -0.089910 9 6 0 0.252384 0.372934 0.246305 10 6 0 -2.268007 0.283731 -0.187572 11 6 0 -3.458869 -0.681243 -0.174981 12 7 0 -2.607765 1.576200 0.431979 13 7 0 1.811659 1.973664 -0.070903 14 8 0 -4.528150 -0.140049 -0.822364 15 8 0 -3.508174 -1.772767 0.346662 16 1 0 3.696188 -2.882652 -0.015676 17 1 0 5.323678 -1.050314 -0.367682 18 1 0 1.288393 -2.402628 0.295731 19 1 0 4.579166 1.321281 -0.418966 20 1 0 -0.254329 2.528821 0.181498 21 1 0 -1.255507 -0.456338 1.558968 22 1 0 -0.956961 -1.379756 0.113730 23 1 0 -2.034143 0.488527 -1.240301 24 1 0 -3.438992 1.961092 -0.014047 25 1 0 -2.845450 1.427868 1.413193 26 1 0 2.217554 2.885539 -0.209371 27 1 0 -5.247362 -0.795829 -0.752272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4614955 0.2929304 0.2510547 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.4296112926 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355514429 A.U. after 9 cycles Convg = 0.8724D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000105358 RMS 0.000019925 Step number 28 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.48D-02 DXMaxT set to 1.94D-01 Eigenvalues --- 0.00005 0.00123 0.00463 0.00614 0.00739 Eigenvalues --- 0.01842 0.01937 0.01950 0.01957 0.01967 Eigenvalues --- 0.01989 0.01989 0.02124 0.02244 0.02387 Eigenvalues --- 0.03393 0.03964 0.04106 0.04178 0.04357 Eigenvalues --- 0.04527 0.05030 0.05471 0.05656 0.07073 Eigenvalues --- 0.10058 0.13530 0.14994 0.15687 0.15964 Eigenvalues --- 0.15991 0.15999 0.16004 0.16008 0.16287 Eigenvalues --- 0.16835 0.18032 0.19886 0.21816 0.22004 Eigenvalues --- 0.22554 0.22904 0.23569 0.24369 0.24867 Eigenvalues --- 0.26456 0.28840 0.30201 0.32774 0.34322 Eigenvalues --- 0.34467 0.34642 0.35269 0.36489 0.38554 Eigenvalues --- 0.40511 0.42308 0.43107 0.43492 0.43909 Eigenvalues --- 0.43994 0.44011 0.44044 0.44062 0.44084 Eigenvalues --- 0.44149 0.44428 0.44657 0.46023 0.52513 Eigenvalues --- 0.53595 0.54717 0.55623 0.71373 0.98730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.032 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.05440 -1.37012 0.49162 -0.09796 0.38270 DIIS coeff's: -0.57532 0.08052 -0.64651 0.72709 0.03763 DIIS coeff's: -0.08404 Cosine: 0.777 > 0.500 Length: 1.797 GDIIS step was calculated using 11 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00584614 RMS(Int)= 0.00005423 Iteration 2 RMS(Cart)= 0.00005850 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66452 0.00000 -0.00001 0.00000 -0.00000 2.66452 R2 2.62565 -0.00000 -0.00000 0.00001 0.00001 2.62566 R3 2.05359 0.00001 -0.00002 0.00001 -0.00001 2.05359 R4 2.62732 0.00000 -0.00001 0.00002 0.00001 2.62734 R5 2.05352 0.00001 -0.00002 0.00001 -0.00001 2.05351 R6 2.65701 -0.00001 0.00004 -0.00003 0.00001 2.65703 R7 2.05464 0.00001 -0.00004 0.00001 -0.00002 2.05462 R8 2.64320 -0.00000 0.00000 -0.00001 -0.00001 2.64319 R9 2.05463 0.00001 -0.00002 0.00001 -0.00001 2.05461 R10 2.59658 -0.00004 0.00010 -0.00006 0.00004 2.59662 R11 2.61458 0.00001 -0.00007 -0.00007 -0.00014 2.61444 R12 2.04079 -0.00002 0.00002 0.00002 0.00003 2.04082 R13 2.84359 -0.00001 0.00004 -0.00011 -0.00007 2.84352 R14 2.89809 0.00004 -0.00003 0.00008 0.00006 2.89815 R15 2.08082 -0.00001 0.00012 0.00001 0.00013 2.08095 R16 2.06950 -0.00001 -0.00008 -0.00002 -0.00010 2.06940 R17 2.68872 -0.00000 0.00000 0.00001 0.00002 2.68873 R18 2.72903 0.00006 -0.00012 0.00003 -0.00008 2.72895 R19 2.60609 0.00000 0.00001 0.00002 0.00002 2.60612 R20 2.89658 -0.00000 0.00054 0.00012 0.00065 2.89723 R21 2.78358 -0.00008 -0.00019 -0.00024 -0.00043 2.78315 R22 2.07429 0.00000 0.00026 0.00007 0.00033 2.07462 R23 2.57402 -0.00011 0.00021 -0.00005 0.00017 2.57419 R24 2.28803 0.00001 -0.00011 0.00003 -0.00008 2.28795 R25 1.92531 -0.00002 -0.00001 -0.00003 -0.00003 1.92528 R26 1.92833 -0.00002 0.00003 -0.00000 0.00003 1.92836 R27 1.90426 -0.00000 -0.00000 -0.00001 -0.00001 1.90425 R28 1.84403 -0.00007 0.00007 -0.00004 0.00003 1.84407 A1 2.11345 -0.00000 0.00003 0.00000 0.00003 2.11348 A2 2.08156 0.00000 0.00001 -0.00001 -0.00000 2.08156 A3 2.08817 0.00000 -0.00003 0.00000 -0.00003 2.08815 A4 2.11409 -0.00000 -0.00001 -0.00001 -0.00002 2.11408 A5 2.08520 0.00000 0.00001 -0.00000 0.00001 2.08521 A6 2.08389 -0.00000 0.00000 0.00001 0.00001 2.08390 A7 2.08058 0.00000 -0.00001 0.00001 -0.00000 2.08058 A8 2.09895 0.00000 -0.00002 -0.00000 -0.00002 2.09893 A9 2.10365 -0.00000 0.00002 -0.00000 0.00002 2.10368 A10 2.05166 -0.00000 -0.00001 -0.00001 -0.00002 2.05164 A11 2.11450 -0.00000 0.00001 0.00001 0.00002 2.11451 A12 2.11703 0.00000 0.00000 -0.00000 -0.00000 2.11703 A13 1.91750 0.00001 -0.00003 0.00003 -0.00001 1.91750 A14 2.24578 0.00006 -0.00037 0.00004 -0.00033 2.24545 A15 2.11989 -0.00008 0.00040 -0.00007 0.00033 2.12023 A16 2.00277 -0.00005 0.00034 -0.00018 0.00016 2.00293 A17 1.94383 0.00002 -0.00041 -0.00005 -0.00047 1.94337 A18 1.90734 0.00002 0.00025 0.00010 0.00035 1.90770 A19 1.88969 0.00001 0.00004 0.00000 0.00005 1.88973 A20 1.88107 0.00002 -0.00037 0.00008 -0.00028 1.88078 A21 1.83026 -0.00001 0.00013 0.00007 0.00020 1.83045 A22 2.07078 0.00000 -0.00004 -0.00000 -0.00004 2.07074 A23 2.33844 0.00000 0.00001 0.00006 0.00007 2.33851 A24 1.87396 -0.00001 0.00003 -0.00006 -0.00003 1.87393 A25 2.13580 -0.00000 0.00004 0.00001 0.00005 2.13585 A26 2.28055 0.00000 -0.00001 -0.00004 -0.00005 2.28050 A27 1.86684 -0.00000 -0.00003 0.00003 -0.00000 1.86684 A28 2.24148 -0.00000 -0.00004 -0.00004 -0.00009 2.24140 A29 1.85587 -0.00001 0.00001 0.00002 0.00003 1.85590 A30 2.18576 0.00001 0.00003 0.00002 0.00005 2.18581 A31 1.93376 0.00001 -0.00019 -0.00018 -0.00037 1.93339 A32 1.94346 -0.00003 0.00039 -0.00004 0.00035 1.94381 A33 1.90386 0.00001 -0.00067 -0.00013 -0.00080 1.90306 A34 1.94952 0.00002 0.00191 0.00050 0.00241 1.95193 A35 1.86592 -0.00001 -0.00138 -0.00029 -0.00167 1.86426 A36 1.86379 0.00000 -0.00020 0.00011 -0.00008 1.86371 A37 1.93463 0.00001 0.00002 0.00020 0.00022 1.93484 A38 2.21770 -0.00000 0.00032 -0.00029 0.00003 2.21773 A39 2.13056 -0.00001 -0.00027 0.00010 -0.00018 2.13039 A40 1.91296 0.00001 -0.00031 0.00001 -0.00030 1.91266 A41 1.90776 0.00000 -0.00018 -0.00003 -0.00021 1.90754 A42 1.86068 0.00000 -0.00042 -0.00009 -0.00051 1.86017 A43 1.91060 -0.00000 0.00003 -0.00002 0.00001 1.91061 A44 2.18250 -0.00000 0.00002 0.00006 0.00009 2.18259 A45 2.18967 0.00001 -0.00010 0.00006 -0.00003 2.18964 A46 1.85192 -0.00000 -0.00006 -0.00008 -0.00014 1.85178 D1 -0.00032 -0.00000 0.00003 -0.00014 -0.00011 -0.00043 D2 3.14093 -0.00000 -0.00000 0.00003 0.00003 3.14096 D3 -3.14017 -0.00000 -0.00001 -0.00016 -0.00017 -3.14034 D4 0.00109 -0.00000 -0.00004 0.00001 -0.00003 0.00105 D5 0.00169 0.00000 0.00002 -0.00011 -0.00008 0.00160 D6 -3.13749 -0.00000 0.00015 -0.00016 -0.00001 -3.13750 D7 3.14152 0.00000 0.00006 -0.00008 -0.00002 3.14150 D8 0.00234 -0.00000 0.00019 -0.00014 0.00005 0.00240 D9 0.00016 0.00000 -0.00007 0.00022 0.00014 0.00030 D10 3.14108 -0.00000 0.00003 0.00011 0.00015 3.14123 D11 -3.14109 0.00000 -0.00004 0.00004 0.00001 -3.14108 D12 -0.00017 -0.00000 0.00007 -0.00006 0.00001 -0.00016 D13 -0.00282 -0.00000 -0.00004 0.00026 0.00023 -0.00260 D14 3.13519 0.00000 -0.00021 -0.00008 -0.00029 3.13490 D15 3.13635 0.00000 -0.00016 0.00031 0.00015 3.13650 D16 -0.00882 0.00000 -0.00033 -0.00003 -0.00036 -0.00919 D17 -0.00140 -0.00000 0.00006 -0.00005 0.00001 -0.00140 D18 3.14126 -0.00000 0.00021 0.00041 0.00062 -3.14131 D19 3.14086 0.00000 -0.00005 0.00005 0.00000 3.14086 D20 0.00034 0.00000 0.00010 0.00051 0.00062 0.00095 D21 3.13146 0.00002 -0.00100 0.00034 -0.00066 3.13080 D22 0.00213 0.00001 0.00005 0.00032 0.00036 0.00249 D23 -0.00520 0.00001 -0.00081 -0.00042 -0.00123 -0.00644 D24 -3.13453 -0.00001 0.00024 -0.00045 -0.00021 -3.13474 D25 0.00077 -0.00001 -0.00004 -0.00052 -0.00056 0.00020 D26 3.11277 0.00003 -0.00075 0.00294 0.00219 3.11496 D27 3.13784 0.00000 -0.00022 0.00018 -0.00004 3.13780 D28 -0.03334 0.00004 -0.00093 0.00364 0.00271 -0.03063 D29 0.61305 -0.00002 0.00191 -0.00042 0.00150 0.61454 D30 -2.54296 -0.00001 0.00068 -0.00039 0.00029 -2.54266 D31 -1.54148 -0.00001 0.00192 -0.00024 0.00169 -1.53980 D32 1.58570 0.00001 0.00069 -0.00021 0.00048 1.58618 D33 2.72774 -0.00001 0.00186 -0.00035 0.00150 2.72924 D34 -0.42827 0.00000 0.00063 -0.00033 0.00030 -0.42797 D35 2.90714 0.00000 -0.00246 -0.00031 -0.00277 2.90437 D36 -1.19495 0.00001 0.00017 0.00019 0.00035 -1.19459 D37 0.85765 0.00000 -0.00026 0.00022 -0.00003 0.85762 D38 -1.19286 -0.00001 -0.00272 -0.00051 -0.00323 -1.19609 D39 0.98824 0.00000 -0.00010 -0.00001 -0.00011 0.98813 D40 3.04084 -0.00001 -0.00052 0.00003 -0.00049 3.04035 D41 0.77812 -0.00000 -0.00274 -0.00038 -0.00312 0.77500 D42 2.95922 0.00000 -0.00011 0.00012 0.00000 2.95922 D43 -1.27137 -0.00001 -0.00054 0.00015 -0.00038 -1.27175 D44 0.00276 0.00000 -0.00001 -0.00019 -0.00019 0.00257 D45 -3.13968 0.00000 -0.00012 -0.00055 -0.00068 -3.14036 D46 -3.13613 -0.00000 0.00012 0.00007 0.00020 -3.13594 D47 0.00461 -0.00000 0.00000 -0.00030 -0.00029 0.00432 D48 3.14074 -0.00001 0.00012 0.00031 0.00043 3.14117 D49 0.01091 -0.00002 0.00113 0.00028 0.00141 0.01232 D50 -0.00415 -0.00000 -0.00003 -0.00001 -0.00004 -0.00419 D51 -3.13397 -0.00002 0.00098 -0.00003 0.00094 -3.13303 D52 3.13727 0.00000 -0.00011 0.00008 -0.00002 3.13725 D53 0.02542 -0.00004 0.00060 -0.00339 -0.00279 0.02263 D54 -0.00338 0.00000 0.00002 0.00050 0.00052 -0.00286 D55 -3.11523 -0.00004 0.00073 -0.00298 -0.00225 -3.11747 D56 -3.09488 -0.00002 -0.01590 -0.00352 -0.01941 -3.11429 D57 0.07255 -0.00002 -0.01864 -0.00415 -0.02278 0.04977 D58 1.01063 -0.00000 -0.01766 -0.00371 -0.02137 0.98926 D59 -2.10512 0.00000 -0.02040 -0.00434 -0.02474 -2.12986 D60 -1.02230 -0.00001 -0.01763 -0.00395 -0.02158 -1.04388 D61 2.14513 -0.00001 -0.02037 -0.00458 -0.02495 2.12018 D62 -3.11189 -0.00001 0.00200 0.00018 0.00218 -3.10971 D63 -1.07849 -0.00000 0.00120 0.00007 0.00127 -1.07722 D64 -0.93963 -0.00001 0.00345 0.00030 0.00376 -0.93588 D65 1.09377 0.00000 0.00266 0.00019 0.00285 1.09662 D66 1.09460 -0.00000 0.00271 0.00029 0.00300 1.09760 D67 3.12800 0.00001 0.00191 0.00018 0.00209 3.13010 D68 -3.11563 0.00001 -0.00363 -0.00107 -0.00469 -3.12032 D69 0.00164 0.00000 -0.00104 -0.00048 -0.00152 0.00012 Item Value Threshold Converged? Maximum Force 0.000105 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.041333 0.010000 NO RMS Displacement 0.005847 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410004 0.000000 3 C 1.389438 2.437655 0.000000 4 C 2.438838 1.390327 2.846286 0.000000 5 C 4.596813 4.589045 3.648229 3.628582 0.000000 6 C 4.667415 5.384224 3.295964 5.040747 2.592707 7 C 2.411253 2.803813 1.406039 2.472258 2.256032 8 C 2.766368 2.385025 2.432979 1.398714 2.255634 9 C 3.820992 4.217959 2.623476 3.650490 1.374074 10 C 6.007444 6.631164 4.663948 6.137166 3.107133 11 C 6.903061 7.730717 5.532573 7.420091 4.614296 12 N 6.885886 7.312902 5.590634 6.594991 3.091828 13 N 4.123848 3.720068 3.572670 2.524314 1.383502 14 O 8.101262 8.851312 6.752591 8.441724 5.416513 15 O 6.852197 7.850903 5.496529 7.736520 5.298676 16 H 1.086711 2.160353 2.145931 3.412786 5.629616 17 H 2.162573 1.086669 3.413105 2.144094 5.617297 18 H 2.152950 3.422360 1.087257 3.933456 4.212567 19 H 3.429305 2.163132 3.933541 1.087255 4.169703 20 H 5.675453 5.640997 4.689987 4.605350 1.079955 21 H 5.065249 5.821971 3.721019 5.520771 3.123657 22 H 4.329965 5.271448 2.956109 5.194952 3.415795 23 H 5.987658 6.515774 4.733619 5.977905 3.107899 24 H 7.783085 8.198081 6.489595 7.449904 3.915872 25 H 7.153732 7.640397 5.840669 6.974776 3.561779 26 H 4.875371 4.229847 4.493055 2.885160 2.128595 27 H 8.688799 9.536303 7.338605 9.221294 6.307682 6 7 8 9 10 6 C 0.000000 7 C 2.618604 0.000000 8 C 3.766083 1.422817 0.000000 9 C 1.504726 1.444096 2.310087 0.000000 10 C 1.533636 3.863399 4.796417 2.559144 0.000000 11 C 2.524001 5.030166 6.136902 3.880830 1.533150 12 N 2.483416 4.550808 5.197335 3.108696 1.472780 13 N 3.724922 2.251935 1.379097 2.257008 4.417742 14 O 3.726969 6.150765 7.131671 4.927506 2.386081 15 O 2.846212 5.275550 6.538287 4.328132 2.460504 16 H 5.396749 3.397713 3.852914 4.746270 6.754501 17 H 6.462546 3.890306 3.375021 5.302863 7.710152 18 H 3.111465 2.170784 3.427386 2.963083 4.482692 19 H 5.936336 3.459414 2.172212 4.479103 6.929484 20 H 3.002578 3.315898 3.275387 2.215448 3.038632 21 H 1.101190 3.159308 4.284333 2.164059 2.150289 22 H 1.095081 2.744223 4.082698 2.133731 2.139128 23 H 2.157702 3.897649 4.688033 2.729235 1.097840 24 H 3.366521 5.457418 6.058510 4.027711 2.052588 25 H 2.697280 4.878616 5.590599 3.473446 2.050256 26 H 4.648135 3.227647 2.128300 3.222220 5.186379 27 H 4.403242 6.871314 7.937487 5.711670 3.219341 11 12 13 14 15 11 C 0.000000 12 N 2.489871 0.000000 13 N 5.902602 4.465770 0.000000 14 O 1.362204 2.856901 6.727853 0.000000 15 O 1.210729 3.479020 6.517903 2.252208 0.000000 16 H 7.485649 7.734567 5.209419 8.713542 7.285673 17 H 8.791034 8.393323 4.643994 9.910953 8.879685 18 H 5.069523 5.570638 4.422714 6.345403 4.826446 19 H 8.286823 7.241688 2.864536 9.238030 8.686272 20 H 4.550871 2.551115 2.154263 5.136803 5.399396 21 H 2.814359 2.689134 4.238013 4.055453 2.885995 22 H 2.611835 3.400436 4.352923 3.898368 2.581794 23 H 2.128277 2.075586 4.285476 2.614394 3.123596 24 H 2.648143 1.018815 5.252633 2.490412 3.760145 25 H 2.714184 1.020443 4.916701 3.195515 3.455868 26 H 6.704951 5.040970 1.007686 7.421704 7.401172 27 H 1.882841 3.738164 7.615317 0.975837 2.277227 16 17 18 19 20 16 H 0.000000 17 H 2.475901 0.000000 18 H 2.474801 4.307233 0.000000 19 H 4.314554 2.486269 5.020705 0.000000 20 H 6.702914 6.650330 5.168335 5.018208 0.000000 21 H 5.735312 6.881105 3.444404 6.411391 3.435284 22 H 4.891721 6.308089 2.474005 6.183368 3.971781 23 H 6.758653 7.566629 4.662656 6.715824 3.058905 24 H 8.624082 9.273287 6.440789 8.055278 3.242615 25 H 7.963089 8.719654 5.745522 7.646656 3.070848 26 H 5.957786 5.016295 5.392909 2.840292 2.528177 27 H 9.216039 10.584462 6.813219 10.060630 6.071054 21 22 23 24 25 21 H 0.000000 22 H 1.740990 0.000000 23 H 3.055145 2.545789 0.000000 24 H 3.617091 4.163271 2.376776 0.000000 25 H 2.469215 3.624006 2.929302 1.634812 0.000000 26 H 5.132493 5.327375 4.989795 5.737167 5.510937 27 H 4.622827 4.417128 3.499298 3.374070 3.919853 26 27 26 H 0.000000 27 H 8.343488 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.343542 -1.854507 -0.032781 2 6 0 4.271491 -0.812078 -0.233691 3 6 0 1.991043 -1.587685 0.140683 4 6 0 3.863917 0.516789 -0.265367 5 6 0 0.465530 1.726259 0.128019 6 6 0 -1.044628 -0.350847 0.484649 7 6 0 1.545614 -0.254362 0.112591 8 6 0 2.501369 0.779923 -0.090374 9 6 0 0.252230 0.373969 0.245900 10 6 0 -2.268330 0.283791 -0.187531 11 6 0 -3.457935 -0.683291 -0.175662 12 7 0 -2.608106 1.577807 0.428225 13 7 0 1.811675 1.974051 -0.073404 14 8 0 -4.535476 -0.134437 -0.802770 15 8 0 -3.498810 -1.783752 0.327506 16 1 0 3.695528 -2.882430 -0.012253 17 1 0 5.323357 -1.050714 -0.365909 18 1 0 1.287817 -2.401758 0.298435 19 1 0 4.579154 1.320948 -0.419926 20 1 0 -0.254451 2.529635 0.178194 21 1 0 -1.255284 -0.451628 1.560793 22 1 0 -0.957596 -1.378941 0.117700 23 1 0 -2.033783 0.485802 -1.240827 24 1 0 -3.440643 1.960072 -0.017578 25 1 0 -2.844431 1.432238 1.410195 26 1 0 2.218032 2.885813 -0.211229 27 1 0 -5.251460 -0.794291 -0.737834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4616904 0.2930766 0.2509763 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.4453843886 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355516111 A.U. after 10 cycles Convg = 0.7769D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000175864 RMS 0.000029567 Step number 29 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 5.66D-02 DXMaxT set to 1.94D-01 Eigenvalues --- 0.00001 0.00122 0.00472 0.00548 0.00753 Eigenvalues --- 0.01864 0.01937 0.01951 0.01957 0.01971 Eigenvalues --- 0.01989 0.01994 0.02124 0.02320 0.02360 Eigenvalues --- 0.03406 0.04023 0.04116 0.04206 0.04384 Eigenvalues --- 0.04524 0.05010 0.05536 0.05748 0.07091 Eigenvalues --- 0.10067 0.13868 0.15110 0.15673 0.15958 Eigenvalues --- 0.15993 0.15999 0.16008 0.16031 0.16258 Eigenvalues --- 0.16840 0.17975 0.20347 0.21520 0.22007 Eigenvalues --- 0.22558 0.22671 0.23543 0.24390 0.24951 Eigenvalues --- 0.26756 0.30043 0.30250 0.32729 0.34334 Eigenvalues --- 0.34483 0.34804 0.35269 0.36344 0.38544 Eigenvalues --- 0.40519 0.42374 0.43073 0.43539 0.43921 Eigenvalues --- 0.43984 0.44012 0.44047 0.44061 0.44063 Eigenvalues --- 0.44151 0.44430 0.44735 0.46005 0.52470 Eigenvalues --- 0.53596 0.54872 0.61363 0.81460 0.99699 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 7.45976 -10.16919 0.34937 2.89074 0.21765 DIIS coeff's: 1.77084 -0.98775 -0.53517 -0.78836 0.09286 DIIS coeff's: 0.50458 0.19466 Cosine: 0.786 > 0.500 Length: 6.721 GDIIS step was calculated using 12 of the last 21 vectors. Maximum step size ( 0.194) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.02098292 RMS(Int)= 0.00071162 Iteration 2 RMS(Cart)= 0.00078375 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66452 0.00000 -0.00002 0.00001 -0.00001 2.66451 R2 2.62566 -0.00001 0.00001 0.00002 0.00002 2.62568 R3 2.05359 0.00001 0.00003 -0.00002 0.00001 2.05359 R4 2.62734 -0.00001 0.00005 -0.00003 0.00002 2.62736 R5 2.05351 0.00001 0.00003 -0.00002 0.00002 2.05352 R6 2.65703 -0.00002 -0.00009 0.00000 -0.00008 2.65694 R7 2.05462 0.00002 0.00005 -0.00003 0.00001 2.05463 R8 2.64319 0.00000 -0.00004 0.00003 -0.00001 2.64318 R9 2.05461 0.00001 0.00003 -0.00001 0.00002 2.05463 R10 2.59662 -0.00004 -0.00016 0.00005 -0.00011 2.59651 R11 2.61444 0.00005 -0.00000 0.00002 0.00002 2.61446 R12 2.04082 -0.00002 -0.00001 -0.00002 -0.00003 2.04079 R13 2.84352 -0.00000 -0.00019 0.00003 -0.00016 2.84336 R14 2.89815 0.00004 0.00061 -0.00012 0.00048 2.89863 R15 2.08095 -0.00001 0.00040 0.00004 0.00044 2.08139 R16 2.06940 -0.00003 -0.00053 0.00003 -0.00049 2.06891 R17 2.68873 -0.00000 -0.00004 0.00004 -0.00000 2.68873 R18 2.72895 0.00008 0.00024 -0.00009 0.00014 2.72908 R19 2.60612 0.00000 0.00010 -0.00007 0.00004 2.60616 R20 2.89723 -0.00002 0.00182 0.00011 0.00194 2.89917 R21 2.78315 -0.00009 -0.00201 0.00004 -0.00197 2.78118 R22 2.07462 -0.00000 0.00104 0.00006 0.00110 2.07571 R23 2.57419 -0.00018 -0.00020 0.00008 -0.00012 2.57407 R24 2.28795 0.00001 -0.00019 -0.00003 -0.00023 2.28772 R25 1.92528 -0.00002 -0.00026 0.00002 -0.00024 1.92504 R26 1.92836 -0.00003 -0.00014 0.00004 -0.00011 1.92825 R27 1.90425 0.00000 -0.00003 0.00001 -0.00002 1.90423 R28 1.84407 -0.00011 -0.00038 0.00011 -0.00027 1.84379 A1 2.11348 -0.00001 -0.00002 0.00002 -0.00001 2.11348 A2 2.08156 0.00000 0.00003 -0.00003 0.00001 2.08156 A3 2.08815 0.00001 -0.00001 0.00001 -0.00000 2.08814 A4 2.11408 0.00000 0.00000 0.00002 0.00002 2.11410 A5 2.08521 0.00000 -0.00001 0.00002 0.00001 2.08522 A6 2.08390 -0.00000 0.00001 -0.00004 -0.00003 2.08387 A7 2.08058 0.00000 -0.00001 -0.00003 -0.00004 2.08054 A8 2.09893 0.00000 0.00008 0.00003 0.00011 2.09904 A9 2.10368 -0.00001 -0.00008 0.00000 -0.00007 2.10360 A10 2.05164 0.00000 -0.00001 -0.00001 -0.00003 2.05162 A11 2.11451 -0.00000 0.00002 -0.00002 -0.00000 2.11451 A12 2.11703 0.00000 -0.00000 0.00003 0.00003 2.11706 A13 1.91750 0.00001 -0.00001 0.00011 0.00011 1.91761 A14 2.24545 0.00009 0.00062 -0.00014 0.00047 2.24593 A15 2.12023 -0.00011 -0.00061 0.00003 -0.00058 2.11965 A16 2.00293 -0.00009 0.00007 -0.00022 -0.00015 2.00278 A17 1.94337 0.00005 -0.00113 0.00016 -0.00097 1.94240 A18 1.90770 0.00002 0.00119 0.00002 0.00121 1.90891 A19 1.88973 -0.00000 -0.00016 -0.00007 -0.00023 1.88950 A20 1.88078 0.00006 -0.00017 0.00013 -0.00004 1.88074 A21 1.83045 -0.00002 0.00025 -0.00000 0.00025 1.83070 A22 2.07074 0.00001 0.00005 0.00002 0.00007 2.07082 A23 2.33851 -0.00001 -0.00003 -0.00007 -0.00009 2.33842 A24 1.87393 0.00000 -0.00002 0.00005 0.00002 1.87395 A25 2.13585 -0.00001 -0.00001 -0.00001 -0.00003 2.13582 A26 2.28050 0.00001 0.00007 -0.00003 0.00003 2.28053 A27 1.86684 -0.00000 -0.00006 0.00004 -0.00000 1.86683 A28 2.24140 -0.00000 -0.00001 0.00007 0.00007 2.24147 A29 1.85590 -0.00001 0.00002 -0.00010 -0.00008 1.85582 A30 2.18581 0.00001 -0.00002 0.00003 0.00001 2.18582 A31 1.93339 0.00003 -0.00094 -0.00007 -0.00106 1.93232 A32 1.94381 -0.00006 0.00042 0.00004 0.00043 1.94423 A33 1.90306 0.00001 -0.00256 -0.00023 -0.00280 1.90026 A34 1.95193 0.00003 0.00804 0.00042 0.00846 1.96039 A35 1.86426 -0.00001 -0.00507 -0.00031 -0.00539 1.85887 A36 1.86371 0.00001 -0.00033 0.00012 -0.00018 1.86353 A37 1.93484 0.00000 0.00048 -0.00006 0.00038 1.93523 A38 2.21773 0.00002 0.00059 0.00009 0.00063 2.21837 A39 2.13039 -0.00002 -0.00078 -0.00002 -0.00084 2.12954 A40 1.91266 0.00003 -0.00027 -0.00003 -0.00029 1.91236 A41 1.90754 0.00001 -0.00004 0.00011 0.00006 1.90761 A42 1.86017 -0.00000 -0.00103 -0.00006 -0.00108 1.85909 A43 1.91061 -0.00000 0.00007 -0.00010 -0.00005 1.91056 A44 2.18259 -0.00001 0.00006 0.00007 0.00008 2.18267 A45 2.18964 0.00001 0.00010 0.00009 0.00014 2.18979 A46 1.85178 0.00000 -0.00019 0.00006 -0.00013 1.85165 D1 -0.00043 0.00000 -0.00039 0.00035 -0.00004 -0.00047 D2 3.14096 -0.00000 0.00000 0.00001 0.00001 3.14097 D3 -3.14034 0.00000 -0.00043 0.00020 -0.00023 -3.14056 D4 0.00105 -0.00000 -0.00004 -0.00014 -0.00018 0.00087 D5 0.00160 0.00000 0.00029 -0.00068 -0.00039 0.00121 D6 -3.13750 -0.00000 -0.00019 -0.00023 -0.00042 -3.13792 D7 3.14150 0.00000 0.00033 -0.00054 -0.00020 3.14130 D8 0.00240 -0.00000 -0.00015 -0.00008 -0.00023 0.00216 D9 0.00030 0.00000 0.00016 0.00009 0.00025 0.00055 D10 3.14123 -0.00000 0.00029 -0.00020 0.00009 3.14132 D11 -3.14108 0.00000 -0.00023 0.00043 0.00020 -3.14089 D12 -0.00016 -0.00000 -0.00010 0.00014 0.00004 -0.00011 D13 -0.00260 -0.00000 0.00001 0.00058 0.00059 -0.00201 D14 3.13490 0.00000 -0.00014 0.00060 0.00046 3.13536 D15 3.13650 0.00000 0.00050 0.00012 0.00062 3.13712 D16 -0.00919 0.00001 0.00035 0.00015 0.00049 -0.00869 D17 -0.00140 -0.00000 0.00015 -0.00018 -0.00003 -0.00143 D18 -3.14131 -0.00001 0.00058 -0.00002 0.00056 -3.14074 D19 3.14086 0.00000 0.00002 0.00011 0.00012 3.14099 D20 0.00095 -0.00000 0.00045 0.00026 0.00072 0.00167 D21 3.13080 0.00003 0.00120 0.00052 0.00172 3.13251 D22 0.00249 0.00001 0.00085 -0.00007 0.00078 0.00327 D23 -0.00644 0.00002 0.00019 0.00056 0.00075 -0.00569 D24 -3.13474 -0.00001 -0.00016 -0.00003 -0.00019 -3.13493 D25 0.00020 -0.00000 -0.00118 -0.00012 -0.00130 -0.00110 D26 3.11496 0.00003 0.00455 0.00216 0.00671 3.12166 D27 3.13780 0.00001 -0.00025 -0.00016 -0.00041 3.13739 D28 -0.03063 0.00004 0.00549 0.00212 0.00760 -0.02303 D29 0.61454 -0.00004 -0.00212 -0.00078 -0.00289 0.61165 D30 -2.54266 -0.00002 -0.00171 -0.00008 -0.00180 -2.54446 D31 -1.53980 -0.00001 -0.00104 -0.00064 -0.00168 -1.54148 D32 1.58618 0.00002 -0.00063 0.00005 -0.00058 1.58560 D33 2.72924 -0.00002 -0.00140 -0.00074 -0.00214 2.72710 D34 -0.42797 0.00001 -0.00099 -0.00005 -0.00104 -0.42901 D35 2.90437 0.00000 -0.00887 -0.00048 -0.00934 2.89503 D36 -1.19459 0.00001 0.00119 0.00004 0.00122 -1.19337 D37 0.85762 -0.00001 -0.00057 0.00008 -0.00049 0.85713 D38 -1.19609 -0.00000 -0.01044 -0.00049 -0.01092 -1.20701 D39 0.98813 0.00001 -0.00038 0.00003 -0.00035 0.98778 D40 3.04035 -0.00001 -0.00214 0.00007 -0.00206 3.03828 D41 0.77500 -0.00000 -0.01032 -0.00046 -0.01077 0.76423 D42 2.95922 0.00001 -0.00026 0.00006 -0.00020 2.95902 D43 -1.27175 -0.00001 -0.00201 0.00010 -0.00191 -1.27366 D44 0.00257 0.00000 -0.00023 -0.00016 -0.00039 0.00218 D45 -3.14036 0.00001 -0.00058 -0.00028 -0.00086 -3.14122 D46 -3.13594 -0.00000 -0.00012 -0.00017 -0.00029 -3.13623 D47 0.00432 0.00000 -0.00047 -0.00030 -0.00076 0.00355 D48 3.14117 -0.00001 -0.00009 0.00020 0.00011 3.14128 D49 0.01232 -0.00003 -0.00042 -0.00036 -0.00078 0.01154 D50 -0.00419 -0.00001 -0.00023 0.00023 -0.00000 -0.00419 D51 -3.13303 -0.00003 -0.00056 -0.00034 -0.00090 -3.13393 D52 3.13725 0.00001 0.00061 0.00012 0.00073 3.13798 D53 0.02263 -0.00002 -0.00514 -0.00217 -0.00732 0.01531 D54 -0.00286 0.00000 0.00100 0.00026 0.00126 -0.00160 D55 -3.11747 -0.00003 -0.00475 -0.00203 -0.00679 -3.12427 D56 -3.11429 -0.00003 -0.06593 -0.00143 -0.06735 3.10154 D57 0.04977 -0.00003 -0.07643 -0.00250 -0.07893 -0.02916 D58 0.98926 0.00001 -0.07166 -0.00174 -0.07342 0.91584 D59 -2.12986 0.00001 -0.08216 -0.00281 -0.08500 -2.21486 D60 -1.04388 -0.00001 -0.07259 -0.00192 -0.07449 -1.11837 D61 2.12018 -0.00001 -0.08308 -0.00300 -0.08607 2.03411 D62 -3.10971 -0.00003 0.00482 0.00021 0.00502 -3.10469 D63 -1.07722 -0.00001 0.00342 0.00019 0.00359 -1.07363 D64 -0.93588 -0.00001 0.00988 0.00046 0.01035 -0.92553 D65 1.09662 0.00000 0.00847 0.00044 0.00892 1.10554 D66 1.09760 -0.00001 0.00790 0.00038 0.00829 1.10589 D67 3.13010 0.00001 0.00649 0.00036 0.00686 3.13695 D68 -3.12032 0.00002 -0.01289 -0.00078 -0.01366 -3.13398 D69 0.00012 0.00002 -0.00296 0.00023 -0.00274 -0.00263 Item Value Threshold Converged? Maximum Force 0.000176 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.142306 0.010000 NO RMS Displacement 0.020984 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409999 0.000000 3 C 1.389449 2.437658 0.000000 4 C 2.438859 1.390338 2.846314 0.000000 5 C 4.596735 4.588995 3.648119 3.628577 0.000000 6 C 4.667332 5.384151 3.295865 5.040723 2.592623 7 C 2.411199 2.803749 1.405994 2.472234 2.255981 8 C 2.766372 2.385012 2.432991 1.398710 2.255621 9 C 3.820995 4.217980 2.623450 3.650556 1.374015 10 C 6.008491 6.631868 4.664954 6.137432 3.106243 11 C 6.899404 7.727304 5.529282 7.417364 4.614283 12 N 6.885253 7.312094 5.590048 6.594055 3.090656 13 N 4.123866 3.720091 3.572671 2.524350 1.383513 14 O 8.123100 8.872018 6.771357 8.458288 5.417171 15 O 6.818656 7.820808 5.466467 7.713512 5.298791 16 H 1.086714 2.160354 2.145944 3.412809 5.629533 17 H 2.162581 1.086678 3.413121 2.144090 5.617259 18 H 2.153035 3.422413 1.087265 3.933495 4.212351 19 H 3.429326 2.163146 3.933578 1.087264 4.169761 20 H 5.675384 5.640819 4.689992 4.605114 1.079941 21 H 5.064031 5.820917 3.719858 5.520054 3.123562 22 H 4.331585 5.272894 2.957743 5.196157 3.415939 23 H 5.986835 6.514129 4.732797 5.975326 3.103735 24 H 7.783992 8.199361 6.490183 7.451378 3.916973 25 H 7.149877 7.636159 5.837125 6.970463 3.557908 26 H 4.875497 4.229983 4.493147 2.885287 2.128641 27 H 8.700919 9.547870 7.348746 9.230490 6.308023 6 7 8 9 10 6 C 0.000000 7 C 2.618601 0.000000 8 C 3.766074 1.422816 0.000000 9 C 1.504641 1.444169 2.310163 0.000000 10 C 1.533891 3.863957 4.796477 2.559164 0.000000 11 C 2.524127 5.027935 6.134809 3.880003 1.534174 12 N 2.483134 4.550097 5.196377 3.107866 1.471735 13 N 3.724902 2.251948 1.379120 2.257057 4.416960 14 O 3.727210 6.164281 7.144278 4.933121 2.387209 15 O 2.846169 5.255669 6.521020 4.320671 2.461723 16 H 5.396657 3.397665 3.852921 4.746264 6.755776 17 H 6.462480 3.890251 3.375008 5.302894 7.710929 18 H 3.111230 2.170705 3.427369 2.962927 4.483824 19 H 5.936345 3.459416 2.172233 4.479204 6.929561 20 H 3.002959 3.315926 3.275197 2.215627 3.037530 21 H 1.101425 3.158491 4.283787 2.163469 2.150511 22 H 1.094821 2.745547 4.083725 2.134343 2.139130 23 H 2.156284 3.895727 4.685080 2.726624 1.098421 24 H 3.365963 5.458304 6.059826 4.028278 2.051367 25 H 2.695398 4.874843 5.586436 3.469824 2.049338 26 H 4.648143 3.227728 2.128388 3.222313 5.186184 27 H 4.402808 6.878489 7.944328 5.714419 3.220362 11 12 13 14 15 11 C 0.000000 12 N 2.496967 0.000000 13 N 5.901443 4.464571 0.000000 14 O 1.362141 2.830516 6.733639 0.000000 15 O 1.210609 3.512305 6.510537 2.251525 0.000000 16 H 7.481611 7.734036 5.209439 8.737806 7.247747 17 H 8.787403 8.392521 4.644020 9.933455 8.847325 18 H 5.065891 5.570123 4.422650 6.364434 4.792964 19 H 8.284296 7.240703 2.864612 9.253708 8.665230 20 H 4.552698 2.550265 2.153917 5.129883 5.410203 21 H 2.819489 2.688914 4.238062 4.038205 2.920049 22 H 2.606993 3.399648 4.353376 3.910678 2.551988 23 H 2.125497 2.074975 4.281086 2.644611 3.096580 24 H 2.652564 1.018686 5.253932 2.458263 3.788304 25 H 2.726755 1.020387 4.912728 3.154010 3.516082 26 H 6.704833 5.039832 1.007676 7.427265 7.396459 27 H 1.882592 3.726983 7.618378 0.975693 2.276092 16 17 18 19 20 16 H 0.000000 17 H 2.475915 0.000000 18 H 2.474923 4.307319 0.000000 19 H 4.314573 2.486253 5.020752 0.000000 20 H 6.702872 6.650128 5.168327 5.017933 0.000000 21 H 5.733994 6.880004 3.443126 6.410823 3.436059 22 H 4.893385 6.309574 2.475585 6.184478 3.971919 23 H 6.758412 7.565122 4.662511 6.712872 3.054525 24 H 8.624863 9.274685 6.440801 8.056997 3.244113 25 H 7.959414 8.715326 5.742476 7.642281 3.067968 26 H 5.957918 5.016435 5.392930 2.840452 2.527661 27 H 9.229660 10.597192 6.823388 10.069454 6.067824 21 22 23 24 25 21 H 0.000000 22 H 1.741136 0.000000 23 H 3.054401 2.544681 0.000000 24 H 3.615471 4.161907 2.378819 0.000000 25 H 2.467061 3.622204 2.928947 1.634005 0.000000 26 H 5.131596 5.328187 4.987025 5.739284 5.506227 27 H 4.612850 4.422414 3.515858 3.359763 3.901456 26 27 26 H 0.000000 27 H 8.347036 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.343880 -1.852279 -0.020123 2 6 0 4.271244 -0.810635 -0.227658 3 6 0 1.991213 -1.585110 0.151582 4 6 0 3.862940 0.517788 -0.267897 5 6 0 0.463985 1.727785 0.118860 6 6 0 -1.045036 -0.347864 0.487952 7 6 0 1.545166 -0.252236 0.115415 8 6 0 2.500275 0.781279 -0.094385 9 6 0 0.251409 0.376214 0.245287 10 6 0 -2.269496 0.284189 -0.185862 11 6 0 -3.454968 -0.689627 -0.180361 12 7 0 -2.608121 1.580485 0.423200 13 7 0 1.809775 1.975057 -0.085627 14 8 0 -4.558931 -0.113693 -0.732623 15 8 0 -3.469269 -1.820308 0.251990 16 1 0 3.696417 -2.879868 0.006816 17 1 0 5.323259 -1.049508 -0.358319 18 1 0 1.288286 -2.398509 0.314128 19 1 0 4.577744 1.321326 -0.427658 20 1 0 -0.256015 2.531422 0.164033 21 1 0 -1.254504 -0.442895 1.565091 22 1 0 -0.959131 -1.377585 0.126111 23 1 0 -2.032649 0.481539 -1.240132 24 1 0 -3.443726 1.958094 -0.020530 25 1 0 -2.840101 1.440524 1.406961 26 1 0 2.216287 2.886647 -0.224051 27 1 0 -5.265524 -0.784994 -0.687259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4630990 0.2935303 0.2507363 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.5300651268 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355526548 A.U. after 12 cycles Convg = 0.5098D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000186633 RMS 0.000030959 Step number 30 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.59D+00 RLast= 1.94D-01 DXMaxT set to 2.74D-01 Eigenvalues --- -0.00020 0.00066 0.00403 0.00517 0.00743 Eigenvalues --- 0.01862 0.01934 0.01946 0.01956 0.01961 Eigenvalues --- 0.01986 0.01990 0.02034 0.02096 0.02409 Eigenvalues --- 0.03404 0.03841 0.03927 0.04161 0.04349 Eigenvalues --- 0.04381 0.04941 0.05453 0.05670 0.06973 Eigenvalues --- 0.09982 0.12751 0.14414 0.15396 0.15960 Eigenvalues --- 0.15989 0.15999 0.16004 0.16040 0.16265 Eigenvalues --- 0.16406 0.17238 0.19241 0.20679 0.22020 Eigenvalues --- 0.22337 0.22644 0.23236 0.24415 0.24798 Eigenvalues --- 0.26671 0.28712 0.30299 0.32495 0.33661 Eigenvalues --- 0.34287 0.34427 0.34672 0.36306 0.38570 Eigenvalues --- 0.40521 0.42120 0.43012 0.43234 0.43824 Eigenvalues --- 0.43966 0.44012 0.44037 0.44062 0.44065 Eigenvalues --- 0.44127 0.44436 0.44559 0.45840 0.51955 Eigenvalues --- 0.53605 0.54096 0.55107 0.68828 0.98655 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000196 Eigenvector: 1 R1 -0.00019 R2 0.00022 R3 -0.00031 R4 0.00014 R5 -0.00032 R6 0.00003 R7 -0.00039 R8 -0.00004 R9 -0.00037 R10 -0.00011 R11 -0.00014 R12 -0.00017 R13 0.00008 R14 -0.00288 R15 -0.00256 R16 0.00257 R17 -0.00013 R18 0.00014 R19 -0.00047 R20 -0.00830 R21 0.00804 R22 -0.00514 R23 0.00243 R24 0.00055 R25 0.00109 R26 0.00044 R27 -0.00008 R28 0.00055 A1 -0.00006 A2 0.00013 A3 -0.00007 A4 0.00003 A5 0.00015 A6 -0.00018 A7 -0.00005 A8 -0.00056 A9 0.00061 A10 0.00005 A11 -0.00029 A12 0.00023 A13 0.00019 A14 -0.00073 A15 0.00053 A16 0.00055 A17 0.00401 A18 -0.00509 A19 0.00227 A20 0.00061 A21 -0.00274 A22 0.00012 A23 0.00002 A24 -0.00014 A25 -0.00009 A26 -0.00016 A27 0.00025 A28 0.00171 A29 -0.00016 A30 -0.00158 A31 0.00436 A32 -0.00132 A33 0.01476 A34 -0.04439 A35 0.02794 A36 0.00182 A37 -0.00629 A38 0.00130 A39 0.00438 A40 0.00216 A41 0.00157 A42 0.00770 A43 -0.00013 A44 -0.00037 A45 -0.00032 A46 0.00080 D1 0.00085 D2 0.00071 D3 0.00111 D4 0.00097 D5 0.00042 D6 0.00134 D7 0.00016 D8 0.00108 D9 -0.00045 D10 -0.00073 D11 -0.00031 D12 -0.00059 D13 -0.00200 D14 -0.00300 D15 -0.00292 D16 -0.00392 D17 -0.00121 D18 -0.00242 D19 -0.00093 D20 -0.00214 D21 -0.00743 D22 -0.00417 D23 -0.00001 D24 0.00325 D25 0.00701 D26 -0.03892 D27 0.00022 D28 -0.04572 D29 0.00901 D30 0.00520 D31 0.00229 D32 -0.00152 D33 0.00636 D34 0.00255 D35 0.05584 D36 0.00004 D37 0.01064 D38 0.06333 D39 0.00753 D40 0.01813 D41 0.06156 D42 0.00576 D43 0.01636 D44 0.00246 D45 0.00341 D46 0.00321 D47 0.00417 D48 0.00089 D49 0.00399 D50 -0.00003 D51 0.00307 D52 -0.00574 D53 0.04043 D54 -0.00681 D55 0.03936 D56 0.34562 D57 0.40858 D58 0.37743 D59 0.44038 D60 0.38208 D61 0.44504 D62 -0.01573 D63 -0.00435 D64 -0.04487 D65 -0.03349 D66 -0.03398 D67 -0.02260 D68 0.07417 D69 0.01494 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.74090 -0.74090 Cosine: 0.925 > 0.500 Length: 2.822 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02978802 RMS(Int)= 0.00135295 Iteration 2 RMS(Cart)= 0.00148316 RMS(Int)= 0.00001274 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00001252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66451 0.00000 -0.00001 0.00009 0.00008 2.66459 R2 2.62568 -0.00001 0.00002 -0.00012 -0.00010 2.62558 R3 2.05359 0.00001 0.00000 0.00013 0.00013 2.05372 R4 2.62736 -0.00001 0.00002 -0.00008 -0.00007 2.62729 R5 2.05352 0.00001 0.00001 0.00013 0.00015 2.05367 R6 2.65694 -0.00000 -0.00006 0.00003 -0.00003 2.65691 R7 2.05463 0.00001 0.00001 0.00018 0.00019 2.05482 R8 2.64318 0.00001 -0.00001 0.00004 0.00004 2.64322 R9 2.05463 0.00001 0.00001 0.00015 0.00016 2.05479 R10 2.59651 -0.00001 -0.00008 0.00008 -0.00001 2.59650 R11 2.61446 0.00005 0.00002 0.00027 0.00030 2.61476 R12 2.04079 -0.00001 -0.00002 0.00003 0.00001 2.04080 R13 2.84336 0.00002 -0.00012 0.00027 0.00015 2.84351 R14 2.89863 0.00005 0.00036 0.00060 0.00096 2.89959 R15 2.08139 0.00002 0.00033 0.00042 0.00075 2.08214 R16 2.06891 -0.00001 -0.00036 -0.00028 -0.00064 2.06827 R17 2.68873 -0.00001 -0.00000 -0.00001 -0.00001 2.68872 R18 2.72908 0.00004 0.00010 0.00001 0.00010 2.72918 R19 2.60616 0.00000 0.00003 0.00009 0.00012 2.60628 R20 2.89917 -0.00002 0.00143 0.00028 0.00172 2.90088 R21 2.78118 -0.00009 -0.00146 -0.00068 -0.00214 2.77903 R22 2.07571 -0.00002 0.00081 0.00034 0.00115 2.07687 R23 2.57407 -0.00013 -0.00009 -0.00134 -0.00143 2.57264 R24 2.28772 0.00002 -0.00017 0.00020 0.00004 2.28775 R25 1.92504 -0.00002 -0.00018 -0.00015 -0.00033 1.92471 R26 1.92825 -0.00002 -0.00008 -0.00015 -0.00023 1.92802 R27 1.90423 0.00000 -0.00001 0.00006 0.00004 1.90427 R28 1.84379 -0.00002 -0.00020 -0.00001 -0.00021 1.84358 A1 2.11348 -0.00001 -0.00000 -0.00004 -0.00004 2.11343 A2 2.08156 0.00000 0.00000 -0.00006 -0.00005 2.08151 A3 2.08814 0.00001 -0.00000 0.00009 0.00009 2.08824 A4 2.11410 0.00000 0.00002 -0.00000 0.00002 2.11412 A5 2.08522 -0.00000 0.00001 -0.00008 -0.00007 2.08514 A6 2.08387 0.00000 -0.00002 0.00008 0.00006 2.08393 A7 2.08054 0.00000 -0.00003 0.00006 0.00004 2.08058 A8 2.09904 0.00000 0.00008 0.00014 0.00022 2.09926 A9 2.10360 -0.00001 -0.00006 -0.00020 -0.00025 2.10335 A10 2.05162 0.00000 -0.00002 0.00004 0.00002 2.05164 A11 2.11451 -0.00000 -0.00000 0.00008 0.00008 2.11459 A12 2.11706 -0.00000 0.00002 -0.00012 -0.00010 2.11696 A13 1.91761 -0.00003 0.00008 -0.00026 -0.00017 1.91744 A14 2.24593 0.00004 0.00035 0.00028 0.00063 2.24655 A15 2.11965 -0.00001 -0.00043 -0.00002 -0.00046 2.11919 A16 2.00278 0.00002 -0.00011 0.00016 0.00005 2.00283 A17 1.94240 0.00003 -0.00072 0.00014 -0.00059 1.94181 A18 1.90891 -0.00003 0.00090 -0.00001 0.00089 1.90979 A19 1.88950 -0.00005 -0.00017 -0.00093 -0.00110 1.88840 A20 1.88074 0.00002 -0.00003 0.00007 0.00004 1.88079 A21 1.83070 0.00002 0.00018 0.00061 0.00079 1.83149 A22 2.07082 0.00001 0.00005 -0.00002 0.00003 2.07085 A23 2.33842 -0.00001 -0.00007 -0.00004 -0.00011 2.33831 A24 1.87395 0.00001 0.00002 0.00006 0.00007 1.87402 A25 2.13582 -0.00001 -0.00002 -0.00004 -0.00006 2.13576 A26 2.28053 0.00002 0.00002 0.00015 0.00017 2.28070 A27 1.86683 -0.00001 -0.00000 -0.00011 -0.00010 1.86673 A28 2.24147 0.00001 0.00005 -0.00033 -0.00027 2.24120 A29 1.85582 0.00001 -0.00006 0.00015 0.00009 1.85591 A30 2.18582 -0.00001 0.00001 0.00020 0.00021 2.18603 A31 1.93232 0.00002 -0.00079 -0.00028 -0.00112 1.93121 A32 1.94423 -0.00006 0.00032 -0.00044 -0.00015 1.94408 A33 1.90026 0.00001 -0.00208 -0.00157 -0.00367 1.89658 A34 1.96039 0.00004 0.00627 0.00509 0.01135 1.97174 A35 1.85887 -0.00002 -0.00400 -0.00288 -0.00689 1.85197 A36 1.86353 0.00002 -0.00014 -0.00024 -0.00035 1.86318 A37 1.93523 0.00018 0.00028 0.00247 0.00270 1.93793 A38 2.21837 -0.00019 0.00047 -0.00204 -0.00162 2.21674 A39 2.12954 0.00001 -0.00063 -0.00036 -0.00104 2.12850 A40 1.91236 0.00004 -0.00022 0.00000 -0.00022 1.91215 A41 1.90761 -0.00003 0.00005 -0.00056 -0.00052 1.90709 A42 1.85909 -0.00001 -0.00080 -0.00122 -0.00202 1.85706 A43 1.91056 0.00002 -0.00004 0.00016 0.00011 1.91066 A44 2.18267 -0.00002 0.00006 -0.00011 -0.00010 2.18257 A45 2.18979 -0.00000 0.00011 0.00010 0.00015 2.18994 A46 1.85165 -0.00002 -0.00010 -0.00009 -0.00019 1.85146 D1 -0.00047 -0.00000 -0.00003 -0.00033 -0.00036 -0.00083 D2 3.14097 -0.00000 0.00001 -0.00039 -0.00038 3.14058 D3 -3.14056 -0.00000 -0.00017 -0.00001 -0.00018 -3.14074 D4 0.00087 0.00000 -0.00013 -0.00007 -0.00020 0.00067 D5 0.00121 0.00001 -0.00029 0.00056 0.00027 0.00148 D6 -3.13792 -0.00000 -0.00031 0.00003 -0.00029 -3.13821 D7 3.14130 0.00000 -0.00015 0.00024 0.00009 3.14139 D8 0.00216 -0.00000 -0.00017 -0.00029 -0.00046 0.00170 D9 0.00055 -0.00000 0.00018 -0.00018 0.00000 0.00055 D10 3.14132 0.00000 0.00007 0.00008 0.00015 3.14148 D11 -3.14089 -0.00000 0.00015 -0.00012 0.00002 -3.14086 D12 -0.00011 -0.00000 0.00003 0.00015 0.00018 0.00006 D13 -0.00201 -0.00001 0.00044 -0.00028 0.00016 -0.00185 D14 3.13536 0.00000 0.00034 0.00112 0.00146 3.13682 D15 3.13712 0.00000 0.00046 0.00026 0.00072 3.13783 D16 -0.00869 0.00001 0.00036 0.00165 0.00202 -0.00668 D17 -0.00143 0.00000 -0.00002 0.00046 0.00044 -0.00099 D18 -3.14074 -0.00000 0.00042 -0.00037 0.00004 -3.14070 D19 3.14099 -0.00000 0.00009 0.00020 0.00029 3.14128 D20 0.00167 -0.00001 0.00053 -0.00064 -0.00011 0.00156 D21 3.13251 0.00002 0.00127 0.00240 0.00367 3.13618 D22 0.00327 0.00000 0.00058 0.00071 0.00129 0.00456 D23 -0.00569 0.00001 0.00055 0.00132 0.00187 -0.00382 D24 -3.13493 -0.00001 -0.00014 -0.00037 -0.00051 -3.13544 D25 -0.00110 -0.00000 -0.00097 -0.00114 -0.00210 -0.00321 D26 3.12166 0.00001 0.00497 0.00718 0.01215 3.13381 D27 3.13739 0.00001 -0.00031 -0.00015 -0.00045 3.13694 D28 -0.02303 0.00002 0.00563 0.00817 0.01380 -0.00923 D29 0.61165 -0.00004 -0.00214 -0.01202 -0.01416 0.59748 D30 -2.54446 -0.00002 -0.00133 -0.01004 -0.01137 -2.55583 D31 -1.54148 -0.00001 -0.00124 -0.01100 -0.01225 -1.55372 D32 1.58560 0.00001 -0.00043 -0.00902 -0.00945 1.57615 D33 2.72710 -0.00003 -0.00159 -0.01182 -0.01341 2.71369 D34 -0.42901 -0.00001 -0.00077 -0.00983 -0.01061 -0.43962 D35 2.89503 -0.00003 -0.00692 -0.00714 -0.01405 2.88097 D36 -1.19337 -0.00001 0.00091 -0.00102 -0.00012 -1.19349 D37 0.85713 -0.00002 -0.00036 -0.00255 -0.00291 0.85423 D38 -1.20701 -0.00002 -0.00809 -0.00758 -0.01567 -1.22268 D39 0.98778 0.00001 -0.00026 -0.00146 -0.00173 0.98605 D40 3.03828 -0.00000 -0.00153 -0.00299 -0.00452 3.03376 D41 0.76423 -0.00002 -0.00798 -0.00730 -0.01526 0.74897 D42 2.95902 0.00001 -0.00015 -0.00118 -0.00133 2.95769 D43 -1.27366 -0.00000 -0.00142 -0.00270 -0.00412 -1.27778 D44 0.00218 0.00000 -0.00029 -0.00024 -0.00053 0.00165 D45 -3.14122 0.00001 -0.00064 0.00043 -0.00021 -3.14143 D46 -3.13623 -0.00000 -0.00022 -0.00129 -0.00151 -3.13774 D47 0.00355 0.00000 -0.00057 -0.00063 -0.00119 0.00236 D48 3.14128 -0.00001 0.00008 -0.00133 -0.00125 3.14004 D49 0.01154 -0.00002 -0.00058 -0.00295 -0.00353 0.00801 D50 -0.00419 -0.00000 -0.00000 -0.00005 -0.00005 -0.00424 D51 -3.13393 -0.00002 -0.00067 -0.00166 -0.00233 -3.13627 D52 3.13798 0.00001 0.00054 0.00181 0.00236 3.14034 D53 0.01531 -0.00001 -0.00542 -0.00654 -0.01197 0.00335 D54 -0.00160 0.00000 0.00093 0.00107 0.00201 0.00041 D55 -3.12427 -0.00001 -0.00503 -0.00729 -0.01232 -3.13659 D56 3.10154 -0.00003 -0.04990 -0.03551 -0.08541 3.01613 D57 -0.02916 -0.00005 -0.05848 -0.04290 -0.10138 -0.13054 D58 0.91584 0.00000 -0.05440 -0.03855 -0.09297 0.82287 D59 -2.21486 -0.00001 -0.06298 -0.04594 -0.10894 -2.32380 D60 -1.11837 -0.00003 -0.05519 -0.03924 -0.09441 -1.21278 D61 2.03411 -0.00004 -0.06377 -0.04663 -0.11037 1.92373 D62 -3.10469 -0.00001 0.00372 -0.00162 0.00208 -3.10261 D63 -1.07363 -0.00002 0.00266 -0.00341 -0.00076 -1.07439 D64 -0.92553 -0.00001 0.00767 0.00156 0.00924 -0.91629 D65 1.10554 -0.00002 0.00661 -0.00023 0.00639 1.11193 D66 1.10589 -0.00000 0.00614 0.00068 0.00683 1.11272 D67 3.13695 -0.00001 0.00508 -0.00111 0.00398 3.14093 D68 -3.13398 -0.00001 -0.01012 -0.00783 -0.01795 3.13126 D69 -0.00263 0.00000 -0.00203 -0.00090 -0.00293 -0.00555 Item Value Threshold Converged? Maximum Force 0.000187 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.192385 0.010000 NO RMS Displacement 0.029769 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410040 0.000000 3 C 1.389394 2.437617 0.000000 4 C 2.438875 1.390303 2.846277 0.000000 5 C 4.596888 4.589223 3.648189 3.628892 0.000000 6 C 4.667501 5.384353 3.296075 5.040955 2.592520 7 C 2.411162 2.803699 1.405976 2.472204 2.256094 8 C 2.766412 2.385015 2.432996 1.398730 2.255887 9 C 3.820980 4.218012 2.623424 3.650652 1.374011 10 C 6.014747 6.636650 4.671094 6.140094 3.102481 11 C 6.899260 7.726164 5.529506 7.415304 4.611429 12 N 6.885704 7.312500 5.590419 6.594323 3.089822 13 N 4.123940 3.720198 3.572657 2.524524 1.383670 14 O 8.152377 8.899808 6.796309 8.480240 5.416445 15 O 6.781420 7.785501 5.433915 7.684513 5.294681 16 H 1.086784 2.160416 2.146011 3.412859 5.629752 17 H 2.162636 1.086755 3.413123 2.144159 5.617600 18 H 2.153200 3.422566 1.087364 3.933560 4.212169 19 H 3.429452 2.163230 3.933624 1.087347 4.170101 20 H 5.675567 5.640944 4.690202 4.605236 1.079947 21 H 5.056585 5.815618 3.712294 5.517516 3.127568 22 H 4.336862 5.276865 2.963486 5.198601 3.414378 23 H 5.996322 6.519875 4.741953 5.975894 3.090430 24 H 7.787650 8.202588 6.493361 7.453567 3.915089 25 H 7.144731 7.632441 5.832258 6.968865 3.561501 26 H 4.875762 4.230288 4.493277 2.885641 2.128750 27 H 8.718001 9.563873 7.362973 9.242609 6.306373 6 7 8 9 10 6 C 0.000000 7 C 2.618860 0.000000 8 C 3.766305 1.422811 0.000000 9 C 1.504719 1.444222 2.310265 0.000000 10 C 1.534399 3.867327 4.797887 2.559700 0.000000 11 C 2.524317 5.026902 6.132557 3.878812 1.535082 12 N 2.482503 4.550261 5.196446 3.107665 1.470602 13 N 3.724945 2.251911 1.379185 2.257049 4.414773 14 O 3.724894 6.181535 7.160423 4.939326 2.389580 15 O 2.848048 5.232161 6.498324 4.310765 2.461597 16 H 5.396906 3.397726 3.853030 4.746327 6.763219 17 H 6.462749 3.890276 3.375106 5.303008 7.716114 18 H 3.111099 2.170616 3.427368 2.962641 4.490921 19 H 5.936608 3.459438 2.172263 4.479341 6.931260 20 H 3.003293 3.316148 3.275309 2.215957 3.030536 21 H 1.101823 3.154929 4.282804 2.163423 2.150423 22 H 1.094481 2.748663 4.085303 2.134804 2.139358 23 H 2.154460 3.898058 4.682718 2.722801 1.099032 24 H 3.365254 5.460175 6.061111 4.028539 2.050087 25 H 2.694453 4.872556 5.585941 3.469713 2.047891 26 H 4.648187 3.227801 2.128549 3.222369 5.184350 27 H 4.400176 6.887578 7.952677 5.716858 3.222033 11 12 13 14 15 11 C 0.000000 12 N 2.506249 0.000000 13 N 5.898022 4.464127 0.000000 14 O 1.361384 2.802789 6.740247 0.000000 15 O 1.210628 3.551192 6.497358 2.250223 0.000000 16 H 7.482223 7.734671 5.209585 8.770672 7.206963 17 H 8.786356 8.393077 4.644249 9.963914 8.809481 18 H 5.067000 5.570217 4.422525 6.389658 4.759019 19 H 8.281724 7.240926 2.864792 9.274479 8.637457 20 H 4.549863 2.549296 2.153794 5.118398 5.417133 21 H 2.826453 2.686909 4.240844 4.012477 2.967644 22 H 2.600578 3.398500 4.352719 3.921069 2.517752 23 H 2.121471 2.074187 4.270675 2.685520 3.058389 24 H 2.660545 1.018511 5.253148 2.429386 3.822144 25 H 2.740446 1.020266 4.915370 3.100665 3.587566 26 H 6.702340 5.039507 1.007699 7.433969 7.385781 27 H 1.881729 3.717127 7.620806 0.975582 2.274110 16 17 18 19 20 16 H 0.000000 17 H 2.475908 0.000000 18 H 2.475248 4.307531 0.000000 19 H 4.314725 2.486426 5.020901 0.000000 20 H 6.703150 6.650338 5.168363 5.017982 0.000000 21 H 5.725255 6.874423 3.433174 6.409511 3.443515 22 H 4.899481 6.313746 2.482769 6.186321 3.969404 23 H 6.770805 7.571728 4.674702 6.711119 3.034230 24 H 8.629195 9.278342 6.443937 8.058808 3.239769 25 H 7.953224 8.711345 5.736113 7.641685 3.076322 26 H 5.958253 5.016882 5.392949 2.840788 2.527270 27 H 9.249376 10.615057 6.837946 10.080866 6.060432 21 22 23 24 25 21 H 0.000000 22 H 1.741713 0.000000 23 H 3.052995 2.544032 0.000000 24 H 3.612985 4.160632 2.380154 0.000000 25 H 2.464436 3.620267 2.928120 1.632534 0.000000 26 H 5.133471 5.327832 4.977628 5.738917 5.508698 27 H 4.597713 4.424641 3.538272 3.351144 3.877318 26 27 26 H 0.000000 27 H 8.350297 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.347326 -1.847749 0.004209 2 6 0 4.272960 -0.806717 -0.214123 3 6 0 1.993951 -1.581244 0.170846 4 6 0 3.862066 0.520269 -0.270836 5 6 0 0.460081 1.728037 0.098828 6 6 0 -1.045574 -0.346324 0.487661 7 6 0 1.545296 -0.249814 0.118194 8 6 0 2.498564 0.783067 -0.102776 9 6 0 0.250195 0.377542 0.240314 10 6 0 -2.272926 0.286630 -0.181184 11 6 0 -3.452367 -0.695888 -0.188599 12 7 0 -2.608480 1.581573 0.429714 13 7 0 1.805440 1.975413 -0.109386 14 8 0 -4.588155 -0.092560 -0.635082 15 8 0 -3.432699 -1.860572 0.141163 16 1 0 3.701950 -2.874285 0.043777 17 1 0 5.325740 -1.045066 -0.340133 18 1 0 1.292080 -2.394002 0.341614 19 1 0 4.575500 1.323407 -0.439072 20 1 0 -0.261151 2.531074 0.134063 21 1 0 -1.251338 -0.439910 1.566047 22 1 0 -0.962076 -1.375946 0.126003 23 1 0 -2.035341 0.485859 -1.235571 24 1 0 -3.446723 1.958590 -0.009115 25 1 0 -2.837195 1.440346 1.413933 26 1 0 2.211523 2.887149 -0.248286 27 1 0 -5.282279 -0.777911 -0.619413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4661483 0.2938986 0.2504045 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.5938527717 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355553980 A.U. after 12 cycles Convg = 0.6601D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000236759 RMS 0.000048511 Step number 31 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.49D-01 DXMaxT set to 3.88D-01 Eigenvalues --- -0.00034 0.00067 0.00323 0.00519 0.00743 Eigenvalues --- 0.01815 0.01930 0.01936 0.01953 0.01958 Eigenvalues --- 0.01983 0.01989 0.02045 0.02098 0.02387 Eigenvalues --- 0.03403 0.03753 0.03928 0.04164 0.04339 Eigenvalues --- 0.04378 0.04880 0.05453 0.05692 0.06948 Eigenvalues --- 0.09960 0.12427 0.14349 0.15399 0.15960 Eigenvalues --- 0.15990 0.15999 0.16005 0.16033 0.16268 Eigenvalues --- 0.16427 0.17264 0.19291 0.20738 0.22025 Eigenvalues --- 0.22279 0.22638 0.23273 0.24401 0.24808 Eigenvalues --- 0.26651 0.28880 0.30266 0.32526 0.33570 Eigenvalues --- 0.34292 0.34409 0.34669 0.36323 0.38573 Eigenvalues --- 0.40519 0.42154 0.43041 0.43168 0.43813 Eigenvalues --- 0.43968 0.44014 0.44037 0.44060 0.44063 Eigenvalues --- 0.44128 0.44434 0.44550 0.45828 0.52022 Eigenvalues --- 0.53608 0.55028 0.55440 0.69589 0.98633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000338 Eigenvector: 1 R1 0.00098 R2 -0.00147 R3 0.00160 R4 -0.00127 R5 0.00144 R6 0.00168 R7 0.00196 R8 0.00012 R9 0.00172 R10 0.00293 R11 0.00032 R12 0.00082 R13 0.00537 R14 -0.00295 R15 -0.00149 R16 0.00063 R17 0.00137 R18 -0.00193 R19 0.00098 R20 -0.01704 R21 0.02233 R22 -0.00660 R23 -0.00577 R24 0.00248 R25 0.00160 R26 0.00077 R27 0.00090 R28 0.00231 A1 0.00079 A2 -0.00082 A3 0.00003 A4 -0.00124 A5 -0.00049 A6 0.00173 A7 0.00169 A8 -0.00095 A9 -0.00074 A10 0.00033 A11 0.00137 A12 -0.00170 A13 -0.00136 A14 -0.00293 A15 0.00430 A16 -0.00389 A17 0.01182 A18 -0.00756 A19 -0.00013 A20 0.00399 A21 -0.00448 A22 -0.00357 A23 0.00299 A24 0.00060 A25 0.00200 A26 -0.00120 A27 -0.00078 A28 -0.00890 A29 0.00065 A30 0.00815 A31 0.01364 A32 -0.00598 A33 0.01364 A34 -0.04534 A35 0.03296 A36 -0.00542 A37 -0.00179 A38 0.00165 A39 0.00034 A40 -0.00238 A41 -0.00176 A42 0.00506 A43 0.00091 A44 0.00058 A45 -0.00160 A46 0.00564 D1 0.00077 D2 -0.00334 D3 0.00421 D4 0.00010 D5 0.00433 D6 0.00448 D7 0.00088 D8 0.00103 D9 -0.00498 D10 -0.00360 D11 -0.00087 D12 0.00050 D13 -0.00496 D14 0.00106 D15 -0.00511 D16 0.00092 D17 0.00426 D18 -0.00827 D19 0.00289 D20 -0.00965 D21 -0.01460 D22 -0.00449 D23 -0.02411 D24 -0.01400 D25 0.00857 D26 -0.01833 D27 0.01725 D28 -0.00964 D29 0.01342 D30 0.00148 D31 0.00704 D32 -0.00490 D33 0.01022 D34 -0.00172 D35 0.02764 D36 -0.02608 D37 -0.02778 D38 0.04030 D39 -0.01342 D40 -0.01513 D41 0.03700 D42 -0.01671 D43 -0.01842 D44 0.00067 D45 0.01061 D46 -0.00387 D47 0.00606 D48 -0.00654 D49 0.00328 D50 -0.00101 D51 0.00881 D52 0.00214 D53 0.02917 D54 -0.00892 D55 0.01810 D56 0.35153 D57 0.39706 D58 0.38350 D59 0.42903 D60 0.39394 D61 0.43948 D62 -0.04699 D63 -0.04325 D64 -0.06885 D65 -0.06511 D66 -0.05686 D67 -0.05312 D68 0.06539 D69 0.02254 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.08661 -0.08661 Cosine: 0.998 > 0.500 Length: 1.163 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.02012165 RMS(Int)= 0.00053844 Iteration 2 RMS(Cart)= 0.00061741 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66459 -0.00002 0.00001 -0.00041 -0.00040 2.66419 R2 2.62558 0.00003 -0.00001 0.00060 0.00060 2.62617 R3 2.05372 -0.00004 0.00001 -0.00067 -0.00066 2.05306 R4 2.62729 0.00002 -0.00001 0.00051 0.00050 2.62779 R5 2.05367 -0.00004 0.00001 -0.00062 -0.00060 2.05306 R6 2.65691 -0.00001 -0.00000 -0.00062 -0.00062 2.65629 R7 2.05482 -0.00006 0.00002 -0.00083 -0.00082 2.05400 R8 2.64322 0.00000 0.00000 -0.00006 -0.00005 2.64316 R9 2.05479 -0.00005 0.00001 -0.00074 -0.00072 2.05407 R10 2.59650 -0.00003 -0.00000 -0.00111 -0.00111 2.59540 R11 2.61476 -0.00004 0.00003 -0.00020 -0.00017 2.61459 R12 2.04080 -0.00001 0.00000 -0.00034 -0.00034 2.04047 R13 2.84351 -0.00009 0.00001 -0.00203 -0.00201 2.84149 R14 2.89959 0.00004 0.00008 0.00048 0.00056 2.90015 R15 2.08214 -0.00002 0.00007 -0.00002 0.00005 2.08219 R16 2.06827 0.00006 -0.00006 0.00033 0.00028 2.06855 R17 2.68872 -0.00003 -0.00000 -0.00054 -0.00054 2.68819 R18 2.72918 -0.00004 0.00001 0.00073 0.00073 2.72992 R19 2.60628 -0.00005 0.00001 -0.00048 -0.00047 2.60581 R20 2.90088 0.00006 0.00015 0.00461 0.00476 2.90564 R21 2.77903 -0.00018 -0.00019 -0.00661 -0.00679 2.77224 R22 2.07687 0.00001 0.00010 0.00136 0.00146 2.07833 R23 2.57264 0.00021 -0.00012 0.00281 0.00268 2.57533 R24 2.28775 0.00005 0.00000 -0.00082 -0.00082 2.28694 R25 1.92471 0.00003 -0.00003 -0.00035 -0.00038 1.92433 R26 1.92802 0.00002 -0.00002 -0.00017 -0.00019 1.92783 R27 1.90427 -0.00002 0.00000 -0.00036 -0.00036 1.90392 R28 1.84358 0.00005 -0.00002 -0.00071 -0.00073 1.84285 A1 2.11343 -0.00001 -0.00000 -0.00030 -0.00030 2.11313 A2 2.08151 0.00001 -0.00000 0.00034 0.00033 2.08185 A3 2.08824 0.00000 0.00001 -0.00004 -0.00003 2.08821 A4 2.11412 0.00001 0.00000 0.00047 0.00047 2.11459 A5 2.08514 0.00000 -0.00001 0.00022 0.00021 2.08535 A6 2.08393 -0.00001 0.00001 -0.00069 -0.00068 2.08324 A7 2.08058 -0.00002 0.00000 -0.00065 -0.00065 2.07993 A8 2.09926 0.00001 0.00002 0.00023 0.00024 2.09951 A9 2.10335 0.00001 -0.00002 0.00042 0.00040 2.10375 A10 2.05164 -0.00000 0.00000 -0.00012 -0.00012 2.05152 A11 2.11459 -0.00001 0.00001 -0.00057 -0.00057 2.11402 A12 2.11696 0.00001 -0.00001 0.00069 0.00068 2.11764 A13 1.91744 0.00000 -0.00001 0.00055 0.00053 1.91797 A14 2.24655 -0.00005 0.00005 0.00085 0.00090 2.24745 A15 2.11919 0.00005 -0.00004 -0.00140 -0.00145 2.11775 A16 2.00283 0.00013 0.00000 0.00155 0.00155 2.00438 A17 1.94181 -0.00009 -0.00005 -0.00364 -0.00369 1.93812 A18 1.90979 -0.00001 0.00008 0.00178 0.00186 1.91165 A19 1.88840 0.00001 -0.00010 0.00060 0.00051 1.88890 A20 1.88079 -0.00009 0.00000 -0.00140 -0.00140 1.87939 A21 1.83149 0.00005 0.00007 0.00113 0.00120 1.83269 A22 2.07085 0.00004 0.00000 0.00135 0.00136 2.07221 A23 2.33831 -0.00003 -0.00001 -0.00110 -0.00111 2.33720 A24 1.87402 -0.00001 0.00001 -0.00026 -0.00026 1.87377 A25 2.13576 -0.00002 -0.00001 -0.00075 -0.00076 2.13499 A26 2.28070 0.00001 0.00001 0.00040 0.00042 2.28111 A27 1.86673 0.00001 -0.00001 0.00034 0.00033 1.86707 A28 2.24120 0.00011 -0.00002 0.00366 0.00364 2.24483 A29 1.85591 0.00000 0.00001 -0.00027 -0.00027 1.85565 A30 2.18603 -0.00011 0.00002 -0.00336 -0.00335 2.18269 A31 1.93121 -0.00007 -0.00010 -0.00410 -0.00423 1.92698 A32 1.94408 0.00007 -0.00001 0.00204 0.00203 1.94611 A33 1.89658 0.00000 -0.00032 -0.00186 -0.00221 1.89437 A34 1.97174 0.00000 0.00098 0.00730 0.00829 1.98003 A35 1.85197 -0.00000 -0.00060 -0.00627 -0.00689 1.84508 A36 1.86318 -0.00000 -0.00003 0.00238 0.00237 1.86555 A37 1.93793 0.00012 0.00023 -0.00068 -0.00045 1.93747 A38 2.21674 -0.00024 -0.00014 -0.00025 -0.00040 2.21634 A39 2.12850 0.00012 -0.00009 0.00092 0.00082 2.12933 A40 1.91215 0.00004 -0.00002 0.00133 0.00131 1.91345 A41 1.90709 0.00002 -0.00004 0.00101 0.00097 1.90806 A42 1.85706 -0.00003 -0.00018 -0.00026 -0.00044 1.85663 A43 1.91066 -0.00001 0.00001 -0.00036 -0.00035 1.91031 A44 2.18257 0.00000 -0.00001 -0.00021 -0.00023 2.18235 A45 2.18994 0.00001 0.00001 0.00057 0.00058 2.19052 A46 1.85146 -0.00009 -0.00002 -0.00198 -0.00200 1.84946 D1 -0.00083 -0.00000 -0.00003 -0.00010 -0.00013 -0.00096 D2 3.14058 0.00001 -0.00003 0.00142 0.00138 -3.14122 D3 -3.14074 -0.00000 -0.00002 -0.00135 -0.00136 3.14108 D4 0.00067 0.00000 -0.00002 0.00017 0.00015 0.00082 D5 0.00148 -0.00001 0.00002 -0.00156 -0.00154 -0.00006 D6 -3.13821 -0.00000 -0.00002 -0.00138 -0.00140 -3.13961 D7 3.14139 -0.00000 0.00001 -0.00031 -0.00030 3.14109 D8 0.00170 0.00000 -0.00004 -0.00013 -0.00016 0.00153 D9 0.00055 0.00001 0.00000 0.00177 0.00177 0.00233 D10 3.14148 0.00001 0.00001 0.00120 0.00121 -3.14050 D11 -3.14086 -0.00000 0.00000 0.00026 0.00026 -3.14060 D12 0.00006 0.00000 0.00002 -0.00031 -0.00030 -0.00023 D13 -0.00185 0.00001 0.00001 0.00147 0.00148 -0.00037 D14 3.13682 -0.00000 0.00013 -0.00112 -0.00099 3.13583 D15 3.13783 0.00000 0.00006 0.00128 0.00134 3.13918 D16 -0.00668 -0.00001 0.00017 -0.00130 -0.00113 -0.00780 D17 -0.00099 -0.00000 0.00004 -0.00185 -0.00181 -0.00280 D18 -3.14070 0.00001 0.00000 0.00264 0.00264 -3.13806 D19 3.14128 -0.00001 0.00003 -0.00128 -0.00125 3.14002 D20 0.00156 0.00001 -0.00001 0.00321 0.00320 0.00477 D21 3.13618 0.00001 0.00032 0.00360 0.00392 3.14011 D22 0.00456 0.00001 0.00011 0.00077 0.00089 0.00545 D23 -0.00382 0.00002 0.00016 0.00871 0.00888 0.00505 D24 -3.13544 0.00003 -0.00004 0.00588 0.00584 -3.12961 D25 -0.00321 -0.00002 -0.00018 -0.00168 -0.00186 -0.00507 D26 3.13381 -0.00002 0.00105 -0.00173 -0.00068 3.13314 D27 3.13694 -0.00003 -0.00004 -0.00635 -0.00638 3.13056 D28 -0.00923 -0.00004 0.00120 -0.00639 -0.00520 -0.01443 D29 0.59748 0.00003 -0.00123 -0.00142 -0.00265 0.59483 D30 -2.55583 0.00003 -0.00098 0.00193 0.00094 -2.55489 D31 -1.55372 0.00000 -0.00106 -0.00048 -0.00154 -1.55527 D32 1.57615 -0.00001 -0.00082 0.00286 0.00205 1.57820 D33 2.71369 -0.00000 -0.00116 -0.00083 -0.00199 2.71170 D34 -0.43962 -0.00001 -0.00092 0.00252 0.00160 -0.43802 D35 2.88097 -0.00001 -0.00122 0.00132 0.00011 2.88108 D36 -1.19349 -0.00000 -0.00001 0.00933 0.00932 -1.18417 D37 0.85423 0.00004 -0.00025 0.01228 0.01203 0.86625 D38 -1.22268 -0.00003 -0.00136 -0.00188 -0.00323 -1.22591 D39 0.98605 -0.00002 -0.00015 0.00613 0.00598 0.99202 D40 3.03376 0.00002 -0.00039 0.00908 0.00869 3.04245 D41 0.74897 -0.00001 -0.00132 -0.00096 -0.00228 0.74669 D42 2.95769 -0.00001 -0.00012 0.00705 0.00693 2.96462 D43 -1.27778 0.00003 -0.00036 0.01000 0.00964 -1.26814 D44 0.00165 -0.00000 -0.00005 0.00025 0.00020 0.00186 D45 -3.14143 -0.00001 -0.00002 -0.00331 -0.00333 3.13843 D46 -3.13774 0.00001 -0.00013 0.00220 0.00207 -3.13567 D47 0.00236 -0.00001 -0.00010 -0.00136 -0.00146 0.00090 D48 3.14004 0.00000 -0.00011 0.00274 0.00263 -3.14052 D49 0.00801 0.00001 -0.00031 -0.00002 -0.00032 0.00769 D50 -0.00424 -0.00000 -0.00000 0.00037 0.00036 -0.00387 D51 -3.13627 -0.00000 -0.00020 -0.00239 -0.00259 -3.13885 D52 3.14034 0.00000 0.00020 -0.00211 -0.00191 3.13843 D53 0.00335 0.00000 -0.00104 -0.00206 -0.00310 0.00025 D54 0.00041 0.00001 0.00017 0.00186 0.00203 0.00244 D55 -3.13659 0.00002 -0.00107 0.00191 0.00084 -3.13575 D56 3.01613 -0.00005 -0.00740 -0.05656 -0.06397 2.95216 D57 -0.13054 -0.00001 -0.00878 -0.05984 -0.06863 -0.19917 D58 0.82287 -0.00009 -0.00805 -0.06163 -0.06969 0.75318 D59 -2.32380 -0.00005 -0.00944 -0.06491 -0.07435 -2.39815 D60 -1.21278 -0.00009 -0.00818 -0.06454 -0.07270 -1.28548 D61 1.92373 -0.00004 -0.00956 -0.06782 -0.07736 1.84637 D62 -3.10261 0.00004 0.00018 0.01390 0.01407 -3.08854 D63 -1.07439 0.00003 -0.00007 0.01490 0.01483 -1.05957 D64 -0.91629 -0.00000 0.00080 0.01573 0.01653 -0.89976 D65 1.11193 -0.00001 0.00055 0.01674 0.01730 1.12922 D66 1.11272 -0.00001 0.00059 0.01356 0.01416 1.12688 D67 3.14093 -0.00001 0.00034 0.01457 0.01492 -3.12733 D68 3.13126 0.00000 -0.00155 -0.00847 -0.01003 3.12123 D69 -0.00555 -0.00004 -0.00025 -0.00538 -0.00563 -0.01119 Item Value Threshold Converged? Maximum Force 0.000237 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.110399 0.010000 NO RMS Displacement 0.020162 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409827 0.000000 3 C 1.389709 2.437495 0.000000 4 C 2.439245 1.390569 2.846563 0.000000 5 C 4.596370 4.588526 3.647298 3.628443 0.000000 6 C 4.662393 5.379749 3.290472 5.037896 2.593294 7 C 2.410691 2.802583 1.405647 2.471413 2.255722 8 C 2.766986 2.385133 2.433449 1.398702 2.255332 9 C 3.820730 4.217398 2.622863 3.650344 1.373424 10 C 6.010779 6.634019 4.666469 6.139627 3.106346 11 C 6.888588 7.718237 5.518724 7.411572 4.616358 12 N 6.880390 7.308071 5.584339 6.591380 3.088946 13 N 4.124195 3.720218 3.572648 2.524514 1.383580 14 O 8.160282 8.911447 6.800783 8.494068 5.425140 15 O 6.748944 7.756152 5.404768 7.662652 5.295741 16 H 1.086434 2.160144 2.145986 3.412979 5.628834 17 H 2.162311 1.086434 3.412894 2.143715 5.616490 18 H 2.153274 3.422158 1.086932 3.933420 4.210730 19 H 3.429119 2.162813 3.933528 1.086965 4.170390 20 H 5.674894 5.639858 4.689331 4.604170 1.079769 21 H 5.050081 5.809483 3.705423 5.512863 3.126231 22 H 4.330111 5.270620 2.956702 5.194250 3.415232 23 H 5.991275 6.517933 4.736093 5.978068 3.101492 24 H 7.786123 8.204188 6.490165 7.458454 3.923247 25 H 7.129513 7.615610 5.817222 6.951515 3.543641 26 H 4.876366 4.230928 4.493407 2.886186 2.128387 27 H 8.717578 9.567332 7.360292 9.249427 6.313052 6 7 8 9 10 6 C 0.000000 7 C 2.615979 0.000000 8 C 3.764123 1.422528 0.000000 9 C 1.503653 1.444610 2.310134 0.000000 10 C 1.534695 3.866603 4.798544 2.560329 0.000000 11 C 2.522930 5.022846 6.131097 3.878486 1.537599 12 N 2.481522 4.546450 5.193706 3.103689 1.467006 13 N 3.724662 2.251762 1.378937 2.256917 4.417563 14 O 3.720509 6.189715 7.172847 4.943835 2.392477 15 O 2.849943 5.214635 6.482707 4.305188 2.463294 16 H 5.391038 3.396995 3.853255 4.745714 6.757741 17 H 6.457784 3.888850 3.374664 5.302050 7.712945 18 H 3.104531 2.170205 3.427310 2.961659 4.484017 19 H 5.934327 3.458689 2.172328 4.479339 6.932013 20 H 3.006556 3.315803 3.274181 2.215726 3.038975 21 H 1.101848 3.149932 4.278501 2.159862 2.151080 22 H 1.094628 2.745864 4.082672 2.135330 2.138678 23 H 2.153650 3.899053 4.687218 2.727079 1.099804 24 H 3.364349 5.461587 6.066275 4.029931 2.047663 25 H 2.687734 4.856622 5.568232 3.452949 2.045313 26 H 4.648016 3.227551 2.128469 3.221904 5.187464 27 H 4.395334 6.890160 7.959384 5.718453 3.223795 11 12 13 14 15 11 C 0.000000 12 N 2.512253 0.000000 13 N 5.900996 4.463213 0.000000 14 O 1.362803 2.782690 6.752935 0.000000 15 O 1.210195 3.574985 6.491103 2.251626 0.000000 16 H 7.468650 7.728410 5.209483 8.776612 7.169601 17 H 8.777487 8.388341 4.643745 9.976241 8.777515 18 H 5.052414 5.562741 4.421964 6.388779 4.726215 19 H 8.279869 7.239428 2.865482 9.290762 8.617484 20 H 4.561485 2.552185 2.152708 5.128450 5.429564 21 H 2.826085 2.690303 4.238918 3.987568 2.994438 22 H 2.595030 3.396564 4.351918 3.925360 2.499607 23 H 2.118924 2.073421 4.279516 2.717070 3.030539 24 H 2.662397 1.018312 5.261935 2.405899 3.837493 25 H 2.755897 1.020166 4.897702 3.070059 3.639357 26 H 6.706575 5.039208 1.007511 7.448090 7.381128 27 H 1.881326 3.708031 7.629612 0.975196 2.274142 16 17 18 19 20 16 H 0.000000 17 H 2.475883 0.000000 18 H 2.475375 4.307186 0.000000 19 H 4.314088 2.485166 5.020378 0.000000 20 H 6.702132 6.648766 5.167118 5.017587 0.000000 21 H 5.718295 6.868137 3.425980 6.405771 3.443625 22 H 4.891738 6.306930 2.474739 6.182386 3.973091 23 H 6.762920 7.568898 4.664590 6.715377 3.053270 24 H 8.625456 9.279750 6.436859 8.066422 3.253947 25 H 7.938687 8.694280 5.722912 7.624716 3.058942 26 H 5.958535 5.017053 5.392419 2.842439 2.525507 27 H 9.246256 10.618640 6.830035 10.090251 6.070846 21 22 23 24 25 21 H 0.000000 22 H 1.742652 0.000000 23 H 3.053350 2.537935 0.000000 24 H 3.612152 4.157826 2.385691 0.000000 25 H 2.461397 3.617261 2.927798 1.632027 0.000000 26 H 5.131963 5.326922 4.987590 5.749658 5.490924 27 H 4.578595 4.424286 3.555598 3.338637 3.866901 26 27 26 H 0.000000 27 H 8.360918 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.340615 -1.849827 0.015688 2 6 0 4.268803 -0.812178 -0.206498 3 6 0 1.987483 -1.578861 0.179715 4 6 0 3.861649 0.515930 -0.270036 5 6 0 0.462655 1.733221 0.091412 6 6 0 -1.045254 -0.339454 0.485624 7 6 0 1.543672 -0.246360 0.122109 8 6 0 2.499007 0.783406 -0.102610 9 6 0 0.249446 0.384566 0.239618 10 6 0 -2.273213 0.288673 -0.187325 11 6 0 -3.448640 -0.702575 -0.190433 12 7 0 -2.606654 1.587679 0.407242 13 7 0 1.808453 1.976877 -0.117763 14 8 0 -4.605920 -0.086980 -0.563230 15 8 0 -3.407935 -1.881098 0.081589 16 1 0 3.692139 -2.876895 0.059256 17 1 0 5.320696 -1.053434 -0.331625 18 1 0 1.283159 -2.388552 0.352198 19 1 0 4.577590 1.315443 -0.442372 20 1 0 -0.255152 2.539095 0.126362 21 1 0 -1.250722 -0.427200 1.564584 22 1 0 -0.961435 -1.370714 0.128293 23 1 0 -2.036166 0.472974 -1.245347 24 1 0 -3.452614 1.954660 -0.024772 25 1 0 -2.820586 1.461134 1.396665 26 1 0 2.216006 2.886975 -0.261635 27 1 0 -5.292000 -0.780001 -0.558418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4658487 0.2945293 0.2503765 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.7881367427 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355566777 A.U. after 12 cycles Convg = 0.3917D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000897494 RMS 0.000179861 Step number 32 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.68D-01 RLast= 1.82D-01 DXMaxT set to 3.88D-01 Eigenvalues --- 0.00001 0.00102 0.00484 0.00628 0.00745 Eigenvalues --- 0.01914 0.01936 0.01953 0.01957 0.01978 Eigenvalues --- 0.01989 0.02016 0.02070 0.02140 0.02490 Eigenvalues --- 0.03413 0.03919 0.03999 0.04178 0.04366 Eigenvalues --- 0.04619 0.05062 0.05502 0.05789 0.07009 Eigenvalues --- 0.10111 0.13073 0.15404 0.15805 0.15961 Eigenvalues --- 0.15992 0.15999 0.16005 0.16082 0.16292 Eigenvalues --- 0.16491 0.18006 0.19656 0.21966 0.22256 Eigenvalues --- 0.22516 0.23280 0.24390 0.24779 0.25419 Eigenvalues --- 0.27259 0.29252 0.30376 0.32599 0.34279 Eigenvalues --- 0.34415 0.34639 0.35329 0.37647 0.38610 Eigenvalues --- 0.40554 0.42537 0.43045 0.43259 0.43877 Eigenvalues --- 0.43972 0.44024 0.44055 0.44064 0.44068 Eigenvalues --- 0.44155 0.44437 0.44631 0.46071 0.52269 Eigenvalues --- 0.53619 0.55050 0.55830 0.71328 0.98896 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.19248 0.80752 Cosine: 0.721 > 0.500 Length: 0.789 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00541770 RMS(Int)= 0.00002026 Iteration 2 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66419 0.00007 0.00032 -0.00003 0.00030 2.66449 R2 2.62617 -0.00012 -0.00048 0.00005 -0.00044 2.62574 R3 2.05306 0.00019 0.00053 -0.00007 0.00047 2.05353 R4 2.62779 -0.00014 -0.00041 0.00005 -0.00036 2.62744 R5 2.05306 0.00018 0.00049 -0.00006 0.00043 2.05349 R6 2.65629 0.00014 0.00050 -0.00009 0.00041 2.65670 R7 2.05400 0.00021 0.00066 -0.00009 0.00057 2.05457 R8 2.64316 0.00003 0.00004 0.00002 0.00006 2.64322 R9 2.05407 0.00020 0.00058 -0.00007 0.00051 2.05458 R10 2.59540 0.00035 0.00090 -0.00014 0.00076 2.59615 R11 2.61459 0.00017 0.00014 0.00003 0.00017 2.61475 R12 2.04047 0.00012 0.00027 -0.00003 0.00024 2.04071 R13 2.84149 0.00053 0.00163 -0.00031 0.00132 2.84281 R14 2.90015 0.00010 -0.00045 0.00068 0.00023 2.90038 R15 2.08219 0.00014 -0.00004 0.00030 0.00027 2.08246 R16 2.06855 -0.00018 -0.00022 -0.00022 -0.00044 2.06810 R17 2.68819 0.00015 0.00043 -0.00009 0.00034 2.68853 R18 2.72992 -0.00001 -0.00059 0.00007 -0.00052 2.72939 R19 2.60581 0.00016 0.00038 -0.00004 0.00034 2.60616 R20 2.90564 -0.00041 -0.00384 0.00153 -0.00231 2.90333 R21 2.77224 0.00090 0.00549 -0.00215 0.00334 2.77558 R22 2.07833 -0.00016 -0.00118 0.00071 -0.00047 2.07786 R23 2.57533 -0.00074 -0.00217 -0.00015 -0.00231 2.57301 R24 2.28694 0.00024 0.00066 -0.00005 0.00061 2.28754 R25 1.92433 0.00006 0.00030 -0.00015 0.00015 1.92448 R26 1.92783 0.00004 0.00015 -0.00007 0.00008 1.92792 R27 1.90392 0.00013 0.00029 -0.00004 0.00025 1.90417 R28 1.84285 0.00046 0.00059 -0.00008 0.00051 1.84336 A1 2.11313 0.00005 0.00025 -0.00006 0.00019 2.11331 A2 2.08185 -0.00005 -0.00027 0.00003 -0.00024 2.08161 A3 2.08821 -0.00001 0.00002 0.00003 0.00005 2.08826 A4 2.11459 -0.00004 -0.00038 0.00008 -0.00030 2.11429 A5 2.08535 -0.00001 -0.00017 -0.00000 -0.00017 2.08518 A6 2.08324 0.00006 0.00055 -0.00008 0.00047 2.08371 A7 2.07993 0.00009 0.00052 -0.00009 0.00043 2.08036 A8 2.09951 -0.00005 -0.00020 0.00011 -0.00009 2.09942 A9 2.10375 -0.00004 -0.00032 -0.00002 -0.00034 2.10341 A10 2.05152 0.00002 0.00010 -0.00001 0.00008 2.05160 A11 2.11402 0.00003 0.00046 -0.00006 0.00039 2.11441 A12 2.11764 -0.00005 -0.00055 0.00008 -0.00047 2.11717 A13 1.91797 -0.00013 -0.00043 -0.00002 -0.00045 1.91753 A14 2.24745 -0.00010 -0.00072 0.00016 -0.00056 2.24689 A15 2.11775 0.00023 0.00117 -0.00014 0.00103 2.11877 A16 2.00438 -0.00004 -0.00126 0.00029 -0.00096 2.00342 A17 1.93812 0.00030 0.00298 -0.00095 0.00204 1.94015 A18 1.91165 -0.00017 -0.00150 0.00066 -0.00084 1.91081 A19 1.88890 -0.00023 -0.00041 -0.00047 -0.00088 1.88802 A20 1.87939 0.00014 0.00113 -0.00039 0.00074 1.88013 A21 1.83269 0.00000 -0.00097 0.00093 -0.00004 1.83265 A22 2.07221 -0.00022 -0.00110 0.00023 -0.00087 2.07134 A23 2.33720 0.00012 0.00089 -0.00020 0.00070 2.33790 A24 1.87377 0.00010 0.00021 -0.00003 0.00018 1.87394 A25 2.13499 0.00010 0.00062 -0.00014 0.00047 2.13547 A26 2.28111 -0.00001 -0.00034 0.00012 -0.00021 2.28090 A27 1.86707 -0.00009 -0.00027 0.00001 -0.00025 1.86681 A28 2.24483 -0.00041 -0.00294 0.00035 -0.00259 2.24225 A29 1.85565 0.00002 0.00021 0.00002 0.00024 1.85588 A30 2.18269 0.00039 0.00270 -0.00037 0.00234 2.18502 A31 1.92698 0.00017 0.00341 -0.00123 0.00221 1.92919 A32 1.94611 -0.00006 -0.00164 0.00029 -0.00135 1.94475 A33 1.89437 -0.00011 0.00178 -0.00202 -0.00022 1.89416 A34 1.98003 -0.00010 -0.00670 0.00635 -0.00036 1.97968 A35 1.84508 0.00005 0.00557 -0.00429 0.00130 1.84637 A36 1.86555 0.00004 -0.00191 0.00034 -0.00159 1.86396 A37 1.93747 0.00073 0.00037 0.00169 0.00206 1.93953 A38 2.21634 -0.00036 0.00032 -0.00157 -0.00125 2.21509 A39 2.12933 -0.00038 -0.00066 -0.00018 -0.00084 2.12848 A40 1.91345 0.00012 -0.00106 0.00022 -0.00083 1.91262 A41 1.90806 -0.00005 -0.00078 -0.00016 -0.00094 1.90712 A42 1.85663 -0.00006 0.00035 -0.00128 -0.00093 1.85570 A43 1.91031 0.00010 0.00028 0.00000 0.00028 1.91060 A44 2.18235 -0.00002 0.00018 -0.00008 0.00010 2.18244 A45 2.19052 -0.00008 -0.00047 0.00010 -0.00038 2.19014 A46 1.84946 0.00020 0.00161 -0.00069 0.00093 1.85039 D1 -0.00096 0.00000 0.00010 -0.00022 -0.00012 -0.00107 D2 -3.14122 -0.00003 -0.00112 0.00008 -0.00103 3.14093 D3 3.14108 0.00003 0.00110 -0.00038 0.00072 -3.14139 D4 0.00082 -0.00001 -0.00012 -0.00008 -0.00020 0.00062 D5 -0.00006 0.00003 0.00124 -0.00012 0.00112 0.00106 D6 -3.13961 0.00002 0.00113 -0.00033 0.00080 -3.13881 D7 3.14109 0.00001 0.00024 0.00004 0.00028 3.14137 D8 0.00153 -0.00000 0.00013 -0.00017 -0.00004 0.00150 D9 0.00233 -0.00003 -0.00143 0.00033 -0.00110 0.00123 D10 -3.14050 -0.00003 -0.00098 0.00035 -0.00063 -3.14113 D11 -3.14060 0.00000 -0.00021 0.00003 -0.00018 -3.14078 D12 -0.00023 0.00001 0.00024 0.00005 0.00029 0.00005 D13 -0.00037 -0.00004 -0.00120 0.00033 -0.00087 -0.00124 D14 3.13583 0.00001 0.00080 0.00040 0.00120 3.13704 D15 3.13918 -0.00003 -0.00109 0.00054 -0.00055 3.13863 D16 -0.00780 0.00002 0.00091 0.00062 0.00152 -0.00628 D17 -0.00280 0.00003 0.00147 -0.00012 0.00134 -0.00146 D18 -3.13806 -0.00004 -0.00213 0.00065 -0.00148 -3.13954 D19 3.14002 0.00002 0.00101 -0.00014 0.00088 3.14090 D20 0.00477 -0.00004 -0.00259 0.00064 -0.00195 0.00282 D21 3.14011 -0.00011 -0.00317 0.00194 -0.00123 3.13888 D22 0.00545 -0.00009 -0.00071 0.00073 0.00002 0.00547 D23 0.00505 -0.00013 -0.00717 0.00161 -0.00556 -0.00050 D24 -3.12961 -0.00010 -0.00472 0.00041 -0.00431 -3.13391 D25 -0.00507 0.00011 0.00150 -0.00133 0.00018 -0.00489 D26 3.13314 0.00003 0.00055 0.00548 0.00602 3.13916 D27 3.13056 0.00012 0.00515 -0.00103 0.00412 3.13468 D28 -0.01443 0.00004 0.00420 0.00577 0.00997 -0.00446 D29 0.59483 -0.00007 0.00214 -0.00079 0.00134 0.59618 D30 -2.55489 -0.00010 -0.00076 0.00062 -0.00013 -2.55502 D31 -1.55527 0.00003 0.00125 0.00038 0.00163 -1.55364 D32 1.57820 -0.00000 -0.00165 0.00180 0.00015 1.57835 D33 2.71170 -0.00005 0.00160 -0.00060 0.00100 2.71271 D34 -0.43802 -0.00008 -0.00129 0.00082 -0.00047 -0.43849 D35 2.88108 -0.00010 -0.00009 -0.00735 -0.00744 2.87364 D36 -1.18417 -0.00014 -0.00752 0.00029 -0.00723 -1.19141 D37 0.86625 -0.00020 -0.00971 -0.00037 -0.01009 0.85617 D38 -1.22591 0.00008 0.00261 -0.00876 -0.00615 -1.23206 D39 0.99202 0.00004 -0.00483 -0.00112 -0.00594 0.98608 D40 3.04245 -0.00001 -0.00702 -0.00179 -0.00880 3.03365 D41 0.74669 0.00004 0.00184 -0.00810 -0.00627 0.74042 D42 2.96462 -0.00000 -0.00559 -0.00047 -0.00606 2.95856 D43 -1.26814 -0.00005 -0.00778 -0.00113 -0.00891 -1.27705 D44 0.00186 0.00001 -0.00016 -0.00021 -0.00037 0.00148 D45 3.13843 0.00006 0.00269 -0.00082 0.00187 3.14029 D46 -3.13567 -0.00003 -0.00167 -0.00027 -0.00194 -3.13761 D47 0.00090 0.00003 0.00118 -0.00088 0.00030 0.00120 D48 -3.14052 -0.00000 -0.00212 0.00002 -0.00210 3.14057 D49 0.00769 0.00002 0.00026 -0.00113 -0.00088 0.00681 D50 -0.00387 0.00004 -0.00029 0.00009 -0.00020 -0.00407 D51 -3.13885 0.00006 0.00209 -0.00106 0.00102 -3.13783 D52 3.13843 -0.00002 0.00154 0.00066 0.00220 3.14064 D53 0.00025 0.00006 0.00250 -0.00618 -0.00368 -0.00343 D54 0.00244 -0.00008 -0.00164 0.00134 -0.00029 0.00214 D55 -3.13575 -0.00000 -0.00068 -0.00550 -0.00617 3.14127 D56 2.95216 0.00003 0.05166 -0.04857 0.00310 2.95526 D57 -0.19917 -0.00016 0.05542 -0.05598 -0.00054 -0.19971 D58 0.75318 0.00005 0.05628 -0.05288 0.00340 0.75658 D59 -2.39815 -0.00014 0.06004 -0.06029 -0.00024 -2.39839 D60 -1.28548 0.00002 0.05871 -0.05399 0.00470 -1.28078 D61 1.84637 -0.00017 0.06247 -0.06140 0.00106 1.84743 D62 -3.08854 -0.00012 -0.01136 0.00152 -0.00983 -3.09837 D63 -1.05957 -0.00015 -0.01197 0.00001 -0.01195 -1.07152 D64 -0.89976 -0.00001 -0.01335 0.00513 -0.00823 -0.90799 D65 1.12922 -0.00005 -0.01397 0.00362 -0.01035 1.11887 D66 1.12688 0.00002 -0.01144 0.00360 -0.00784 1.11903 D67 -3.12733 -0.00001 -0.01205 0.00209 -0.00997 -3.13730 D68 3.12123 -0.00010 0.00810 -0.00990 -0.00180 3.11943 D69 -0.01119 0.00008 0.00455 -0.00292 0.00163 -0.00956 Item Value Threshold Converged? Maximum Force 0.000897 0.002500 YES RMS Force 0.000180 0.001667 YES Maximum Displacement 0.027275 0.010000 NO RMS Displacement 0.005415 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409985 0.000000 3 C 1.389479 2.437560 0.000000 4 C 2.439014 1.390380 2.846372 0.000000 5 C 4.596770 4.589055 3.647929 3.628840 0.000000 6 C 4.665829 5.382834 3.294258 5.039953 2.592675 7 C 2.410985 2.803290 1.405867 2.471921 2.256016 8 C 2.766630 2.385056 2.433166 1.398733 2.255777 9 C 3.820850 4.217762 2.623198 3.650536 1.373825 10 C 6.013718 6.635987 4.669886 6.140056 3.103741 11 C 6.892132 7.720243 5.522748 7.411478 4.613175 12 N 6.884270 7.311601 5.588632 6.594137 3.090436 13 N 4.124055 3.720238 3.572656 2.524584 1.383668 14 O 8.162162 8.911715 6.803417 8.492445 5.421875 15 O 6.752140 7.758052 5.408200 7.662620 5.293019 16 H 1.086680 2.160340 2.146015 3.412914 5.629515 17 H 2.162535 1.086663 3.413033 2.144020 5.617321 18 H 2.153265 3.422464 1.087234 3.933529 4.211635 19 H 3.429376 2.163103 3.933607 1.087235 4.170306 20 H 5.675405 5.640666 4.689950 4.605005 1.079896 21 H 5.055042 5.814018 3.710668 5.516254 3.126569 22 H 4.335062 5.275197 2.961692 5.197487 3.414693 23 H 5.993097 6.517145 4.738643 5.974023 3.091266 24 H 7.787297 8.203408 6.492402 7.455592 3.918240 25 H 7.141217 7.629044 5.828544 6.965875 3.558576 26 H 4.876032 4.230579 4.493348 2.885922 2.128632 27 H 8.719406 9.567522 7.362885 9.247752 6.310170 6 7 8 9 10 6 C 0.000000 7 C 2.617944 0.000000 8 C 3.765584 1.422709 0.000000 9 C 1.504349 1.444334 2.310208 0.000000 10 C 1.534814 3.867315 4.798163 2.560225 0.000000 11 C 2.523958 5.023352 6.130070 3.878013 1.536376 12 N 2.481924 4.549485 5.196314 3.106878 1.468774 13 N 3.724771 2.251842 1.379118 2.256965 4.415468 14 O 3.721340 6.189236 7.170676 4.943278 2.392140 15 O 2.850594 5.214742 6.481718 4.304268 2.461694 16 H 5.395017 3.397490 3.853143 4.746099 6.761756 17 H 6.461123 3.889779 3.374980 5.302661 7.715297 18 H 3.108878 2.170446 3.427347 2.962194 4.488907 19 H 5.935868 3.459181 2.172297 4.479343 6.931570 20 H 3.004244 3.316089 3.275027 2.215914 3.033128 21 H 1.101989 3.153666 4.281590 2.162039 2.150627 22 H 1.094393 2.748074 4.084682 2.135156 2.139165 23 H 2.153410 3.896302 4.681437 2.722268 1.099555 24 H 3.364784 5.460875 6.063185 4.029313 2.048710 25 H 2.692536 4.869267 5.582867 3.466117 2.046254 26 H 4.648040 3.227712 2.128546 3.222185 5.185737 27 H 4.396552 6.889680 7.957238 5.718026 3.223620 11 12 13 14 15 11 C 0.000000 12 N 2.512391 0.000000 13 N 5.897980 4.464767 0.000000 14 O 1.361579 2.785277 6.749164 0.000000 15 O 1.210516 3.575132 6.488524 2.250289 0.000000 16 H 7.473763 7.732824 5.209594 8.779988 7.174324 17 H 8.779905 8.392114 4.644147 9.976799 8.779834 18 H 5.058661 5.567599 4.422286 6.393636 4.731668 19 H 8.278719 7.241361 2.865101 9.287927 8.616692 20 H 4.555107 2.551345 2.153501 5.122169 5.424383 21 H 2.830066 2.686643 4.240177 3.991151 3.000554 22 H 2.595287 3.397179 4.352465 3.924842 2.497801 23 H 2.118681 2.073579 4.270136 2.715838 3.030303 24 H 2.665421 1.018392 5.256423 2.412615 3.841239 25 H 2.750912 1.020210 4.912912 3.065441 3.635155 26 H 6.703659 5.040554 1.007642 7.444532 7.378699 27 H 1.881087 3.710814 7.626048 0.975465 2.273192 16 17 18 19 20 16 H 0.000000 17 H 2.475884 0.000000 18 H 2.475388 4.307460 0.000000 19 H 4.314542 2.486037 5.020758 0.000000 20 H 6.702885 6.649929 5.167880 5.017996 0.000000 21 H 5.723696 6.872789 3.431568 6.408484 3.442738 22 H 4.897397 6.311912 2.480463 6.185322 3.970514 23 H 6.767013 7.568755 4.670526 6.709699 3.037684 24 H 8.628065 9.279138 6.441435 8.061819 3.244999 25 H 7.949602 8.707918 5.732178 7.639184 3.073944 26 H 5.958429 5.017057 5.392746 2.841459 2.526713 27 H 9.249605 10.619075 6.834878 10.087402 6.065251 21 22 23 24 25 21 H 0.000000 22 H 1.742550 0.000000 23 H 3.052435 2.541850 0.000000 24 H 3.611665 4.159108 2.382177 0.000000 25 H 2.462527 3.618504 2.927633 1.631559 0.000000 26 H 5.131938 5.327888 4.978903 5.743377 5.505832 27 H 4.583848 4.423420 3.554825 3.346089 3.862165 26 27 26 H 0.000000 27 H 8.357558 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.344104 -1.847774 0.018152 2 6 0 4.270703 -0.809143 -0.207054 3 6 0 1.990931 -1.578693 0.182986 4 6 0 3.861252 0.517947 -0.272899 5 6 0 0.460573 1.731394 0.089605 6 6 0 -1.046051 -0.340097 0.490816 7 6 0 1.544106 -0.247122 0.121938 8 6 0 2.498109 0.783404 -0.106090 9 6 0 0.249513 0.382264 0.240269 10 6 0 -2.273844 0.288408 -0.182356 11 6 0 -3.448775 -0.701485 -0.192324 12 7 0 -2.608993 1.586505 0.417573 13 7 0 1.805903 1.976118 -0.121902 14 8 0 -4.604395 -0.087747 -0.568845 15 8 0 -3.407713 -1.881390 0.075050 16 1 0 3.697558 -2.874334 0.064167 17 1 0 5.323130 -1.049302 -0.331785 18 1 0 1.288056 -2.389383 0.358560 19 1 0 4.575591 1.318882 -0.446977 20 1 0 -0.259423 2.535634 0.120867 21 1 0 -1.251737 -0.425371 1.570076 22 1 0 -0.963163 -1.371987 0.135809 23 1 0 -2.034100 0.478846 -1.238422 24 1 0 -3.449521 1.958422 -0.020963 25 1 0 -2.834849 1.453474 1.403535 26 1 0 2.213134 2.886946 -0.262960 27 1 0 -5.289912 -0.781719 -0.569509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4657918 0.2943854 0.2503584 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.6973218350 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355580563 A.U. after 10 cycles Convg = 0.9288D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000274893 RMS 0.000050051 Step number 33 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.89D-02 DXMaxT set to 3.88D-01 Eigenvalues --- 0.00000 0.00062 0.00511 0.00611 0.00784 Eigenvalues --- 0.01915 0.01936 0.01953 0.01957 0.01978 Eigenvalues --- 0.01990 0.02015 0.02087 0.02136 0.02480 Eigenvalues --- 0.03414 0.03936 0.04048 0.04178 0.04412 Eigenvalues --- 0.04594 0.05071 0.05504 0.05776 0.06996 Eigenvalues --- 0.10079 0.13028 0.15357 0.15802 0.15960 Eigenvalues --- 0.15994 0.15999 0.16006 0.16089 0.16295 Eigenvalues --- 0.16538 0.17948 0.19738 0.21972 0.22033 Eigenvalues --- 0.22522 0.23373 0.23405 0.24406 0.24797 Eigenvalues --- 0.27033 0.29097 0.30005 0.32636 0.34329 Eigenvalues --- 0.34419 0.34644 0.35081 0.36882 0.38595 Eigenvalues --- 0.40541 0.42372 0.43022 0.43209 0.43863 Eigenvalues --- 0.43968 0.44019 0.44045 0.44061 0.44066 Eigenvalues --- 0.44138 0.44430 0.44599 0.46003 0.52177 Eigenvalues --- 0.53616 0.54659 0.55181 0.69163 0.98466 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12645 -0.12645 Cosine: 1.000 > 0.500 Length: 0.998 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01679893 RMS(Int)= 0.00044905 Iteration 2 RMS(Cart)= 0.00049398 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66449 0.00001 0.00004 0.00001 0.00004 2.66453 R2 2.62574 -0.00001 -0.00006 -0.00000 -0.00006 2.62568 R3 2.05353 0.00003 0.00006 -0.00003 0.00003 2.05356 R4 2.62744 -0.00002 -0.00005 -0.00001 -0.00005 2.62738 R5 2.05349 0.00002 0.00005 -0.00002 0.00003 2.05353 R6 2.65670 0.00003 0.00005 -0.00002 0.00004 2.65674 R7 2.05457 0.00002 0.00007 -0.00005 0.00002 2.05459 R8 2.64322 0.00001 0.00001 0.00003 0.00004 2.64326 R9 2.05458 0.00003 0.00006 -0.00003 0.00003 2.05461 R10 2.59615 0.00009 0.00010 -0.00000 0.00009 2.59625 R11 2.61475 0.00001 0.00002 0.00001 0.00003 2.61479 R12 2.04071 0.00003 0.00003 0.00000 0.00003 2.04074 R13 2.84281 0.00009 0.00017 -0.00017 -0.00000 2.84281 R14 2.90038 0.00005 0.00003 0.00090 0.00093 2.90131 R15 2.08246 0.00002 0.00003 0.00033 0.00037 2.08282 R16 2.06810 0.00000 -0.00006 -0.00027 -0.00033 2.06778 R17 2.68853 0.00004 0.00004 -0.00002 0.00002 2.68855 R18 2.72939 -0.00004 -0.00007 -0.00007 -0.00013 2.72926 R19 2.60616 0.00002 0.00004 -0.00000 0.00004 2.60620 R20 2.90333 -0.00011 -0.00029 0.00130 0.00101 2.90434 R21 2.77558 0.00017 0.00042 -0.00191 -0.00149 2.77409 R22 2.07786 -0.00005 -0.00006 0.00071 0.00065 2.07851 R23 2.57301 -0.00004 -0.00029 -0.00050 -0.00079 2.57222 R24 2.28754 0.00010 0.00008 0.00010 0.00018 2.28773 R25 1.92448 0.00006 0.00002 -0.00005 -0.00003 1.92445 R26 1.92792 0.00004 0.00001 0.00001 0.00002 1.92794 R27 1.90417 0.00003 0.00003 -0.00000 0.00003 1.90420 R28 1.84336 0.00019 0.00006 0.00008 0.00015 1.84351 A1 2.11331 0.00001 0.00002 -0.00002 0.00000 2.11332 A2 2.08161 -0.00001 -0.00003 -0.00001 -0.00004 2.08157 A3 2.08826 -0.00000 0.00001 0.00003 0.00004 2.08830 A4 2.11429 -0.00001 -0.00004 0.00005 0.00002 2.11431 A5 2.08518 -0.00000 -0.00002 -0.00002 -0.00004 2.08514 A6 2.08371 0.00001 0.00006 -0.00003 0.00003 2.08374 A7 2.08036 0.00001 0.00005 -0.00005 -0.00000 2.08036 A8 2.09942 -0.00001 -0.00001 0.00009 0.00008 2.09950 A9 2.10341 0.00000 -0.00004 -0.00004 -0.00008 2.10333 A10 2.05160 0.00000 0.00001 -0.00001 -0.00000 2.05160 A11 2.11441 0.00000 0.00005 -0.00003 0.00002 2.11444 A12 2.11717 -0.00001 -0.00006 0.00004 -0.00002 2.11715 A13 1.91753 -0.00002 -0.00006 -0.00005 -0.00010 1.91742 A14 2.24689 -0.00008 -0.00007 -0.00016 -0.00023 2.24666 A15 2.11877 0.00010 0.00013 0.00021 0.00033 2.11910 A16 2.00342 0.00006 -0.00012 0.00029 0.00017 2.00359 A17 1.94015 0.00002 0.00026 -0.00074 -0.00048 1.93967 A18 1.91081 -0.00004 -0.00011 0.00050 0.00039 1.91121 A19 1.88802 -0.00005 -0.00011 -0.00049 -0.00060 1.88742 A20 1.88013 -0.00003 0.00009 -0.00075 -0.00066 1.87947 A21 1.83265 0.00003 -0.00001 0.00128 0.00127 1.83392 A22 2.07134 -0.00004 -0.00011 0.00011 0.00000 2.07134 A23 2.33790 0.00002 0.00009 -0.00012 -0.00003 2.33787 A24 1.87394 0.00002 0.00002 0.00000 0.00002 1.87397 A25 2.13547 0.00002 0.00006 -0.00008 -0.00002 2.13545 A26 2.28090 -0.00001 -0.00003 0.00009 0.00006 2.28096 A27 1.86681 -0.00001 -0.00003 -0.00001 -0.00004 1.86677 A28 2.24225 -0.00005 -0.00033 0.00002 -0.00031 2.24194 A29 1.85588 0.00000 0.00003 0.00004 0.00007 1.85595 A30 2.18502 0.00005 0.00030 -0.00005 0.00025 2.18527 A31 1.92919 -0.00002 0.00028 -0.00132 -0.00106 1.92813 A32 1.94475 0.00007 -0.00017 0.00042 0.00024 1.94500 A33 1.89416 -0.00004 -0.00003 -0.00250 -0.00253 1.89163 A34 1.97968 -0.00005 -0.00004 0.00690 0.00686 1.98653 A35 1.84637 0.00003 0.00016 -0.00450 -0.00434 1.84203 A36 1.86396 0.00001 -0.00020 0.00038 0.00019 1.86415 A37 1.93953 0.00027 0.00026 0.00273 0.00298 1.94251 A38 2.21509 -0.00024 -0.00016 -0.00248 -0.00265 2.21244 A39 2.12848 -0.00004 -0.00011 -0.00034 -0.00046 2.12802 A40 1.91262 0.00006 -0.00011 0.00043 0.00033 1.91295 A41 1.90712 0.00002 -0.00012 -0.00012 -0.00024 1.90688 A42 1.85570 -0.00004 -0.00012 -0.00168 -0.00179 1.85390 A43 1.91060 0.00002 0.00004 0.00001 0.00004 1.91064 A44 2.18244 0.00000 0.00001 -0.00003 -0.00003 2.18241 A45 2.19014 -0.00002 -0.00005 0.00000 -0.00006 2.19008 A46 1.85039 0.00001 0.00012 -0.00084 -0.00072 1.84967 D1 -0.00107 0.00000 -0.00001 -0.00008 -0.00009 -0.00117 D2 3.14093 -0.00000 -0.00013 0.00003 -0.00010 3.14083 D3 -3.14139 0.00001 0.00009 -0.00027 -0.00018 -3.14157 D4 0.00062 -0.00000 -0.00003 -0.00016 -0.00018 0.00043 D5 0.00106 0.00000 0.00014 -0.00018 -0.00004 0.00103 D6 -3.13881 0.00001 0.00010 -0.00031 -0.00021 -3.13902 D7 3.14137 -0.00000 0.00004 0.00001 0.00005 3.14142 D8 0.00150 0.00000 -0.00000 -0.00012 -0.00012 0.00137 D9 0.00123 -0.00001 -0.00014 0.00016 0.00002 0.00125 D10 -3.14113 -0.00001 -0.00008 0.00022 0.00014 -3.14099 D11 -3.14078 0.00000 -0.00002 0.00005 0.00003 -3.14075 D12 0.00005 0.00000 0.00004 0.00011 0.00015 0.00020 D13 -0.00124 -0.00000 -0.00011 0.00034 0.00023 -0.00101 D14 3.13704 -0.00000 0.00015 0.00045 0.00061 3.13764 D15 3.13863 -0.00001 -0.00007 0.00047 0.00040 3.13903 D16 -0.00628 -0.00000 0.00019 0.00058 0.00078 -0.00550 D17 -0.00146 0.00000 0.00017 0.00002 0.00019 -0.00127 D18 -3.13954 -0.00000 -0.00019 0.00056 0.00038 -3.13916 D19 3.14090 0.00000 0.00011 -0.00004 0.00007 3.14096 D20 0.00282 -0.00000 -0.00025 0.00050 0.00025 0.00307 D21 3.13888 -0.00004 -0.00016 0.00136 0.00120 3.14008 D22 0.00547 -0.00002 0.00000 0.00070 0.00070 0.00617 D23 -0.00050 -0.00003 -0.00070 0.00076 0.00006 -0.00044 D24 -3.13391 -0.00001 -0.00054 0.00010 -0.00044 -3.13435 D25 -0.00489 0.00002 0.00002 -0.00123 -0.00121 -0.00610 D26 3.13916 -0.00002 0.00076 0.00569 0.00645 -3.13757 D27 3.13468 0.00001 0.00052 -0.00069 -0.00017 3.13451 D28 -0.00446 -0.00003 0.00126 0.00624 0.00750 0.00304 D29 0.59618 0.00002 0.00017 0.00206 0.00223 0.59841 D30 -2.55502 -0.00001 -0.00002 0.00284 0.00282 -2.55220 D31 -1.55364 0.00001 0.00021 0.00309 0.00330 -1.55034 D32 1.57835 -0.00001 0.00002 0.00387 0.00389 1.58223 D33 2.71271 -0.00001 0.00013 0.00166 0.00179 2.71450 D34 -0.43849 -0.00003 -0.00006 0.00244 0.00238 -0.43611 D35 2.87364 -0.00002 -0.00094 -0.00783 -0.00876 2.86488 D36 -1.19141 -0.00005 -0.00091 0.00058 -0.00034 -1.19175 D37 0.85617 -0.00002 -0.00128 -0.00025 -0.00153 0.85464 D38 -1.23206 0.00002 -0.00078 -0.00898 -0.00975 -1.24181 D39 0.98608 -0.00001 -0.00075 -0.00058 -0.00133 0.98475 D40 3.03365 0.00002 -0.00111 -0.00140 -0.00252 3.03113 D41 0.74042 0.00002 -0.00079 -0.00810 -0.00889 0.73153 D42 2.95856 -0.00001 -0.00077 0.00030 -0.00047 2.95809 D43 -1.27705 0.00002 -0.00113 -0.00053 -0.00166 -1.27871 D44 0.00148 0.00000 -0.00005 -0.00027 -0.00032 0.00117 D45 3.14029 0.00001 0.00024 -0.00070 -0.00046 3.13983 D46 -3.13761 -0.00000 -0.00025 -0.00035 -0.00060 -3.13820 D47 0.00120 0.00001 0.00004 -0.00078 -0.00075 0.00046 D48 3.14057 0.00001 -0.00027 -0.00004 -0.00031 3.14026 D49 0.00681 0.00002 -0.00011 -0.00068 -0.00079 0.00603 D50 -0.00407 0.00001 -0.00003 0.00006 0.00003 -0.00404 D51 -3.13783 0.00003 0.00013 -0.00057 -0.00044 -3.13827 D52 3.14064 -0.00001 0.00028 0.00075 0.00103 -3.14152 D53 -0.00343 0.00003 -0.00046 -0.00621 -0.00668 -0.01011 D54 0.00214 -0.00002 -0.00004 0.00123 0.00119 0.00333 D55 3.14127 0.00002 -0.00078 -0.00573 -0.00651 3.13475 D56 2.95526 -0.00004 0.00039 -0.05588 -0.05549 2.89977 D57 -0.19971 -0.00005 -0.00007 -0.06416 -0.06423 -0.26394 D58 0.75658 -0.00008 0.00043 -0.06074 -0.06031 0.69627 D59 -2.39839 -0.00008 -0.00003 -0.06902 -0.06905 -2.46745 D60 -1.28078 -0.00008 0.00059 -0.06206 -0.06146 -1.34224 D61 1.84743 -0.00009 0.00013 -0.07034 -0.07020 1.77723 D62 -3.09837 -0.00001 -0.00124 -0.00038 -0.00163 -3.10000 D63 -1.07152 -0.00001 -0.00151 -0.00221 -0.00373 -1.07525 D64 -0.90799 -0.00002 -0.00104 0.00364 0.00260 -0.90538 D65 1.11887 -0.00002 -0.00131 0.00181 0.00050 1.11937 D66 1.11903 -0.00000 -0.00099 0.00217 0.00118 1.12022 D67 -3.13730 -0.00000 -0.00126 0.00034 -0.00092 -3.13822 D68 3.11943 -0.00001 -0.00023 -0.01127 -0.01150 3.10793 D69 -0.00956 -0.00000 0.00021 -0.00344 -0.00323 -0.01279 Item Value Threshold Converged? Maximum Force 0.000275 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.113936 0.010000 NO RMS Displacement 0.016809 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410008 0.000000 3 C 1.389447 2.437554 0.000000 4 C 2.439021 1.390351 2.846385 0.000000 5 C 4.596811 4.589107 3.647981 3.628934 0.000000 6 C 4.665986 5.382956 3.294457 5.040045 2.592526 7 C 2.410974 2.803280 1.405886 2.471937 2.256054 8 C 2.766642 2.385049 2.433194 1.398753 2.255844 9 C 3.820761 4.217690 2.623135 3.650514 1.373875 10 C 6.013254 6.635672 4.669500 6.139974 3.104527 11 C 6.886520 7.715320 5.517676 7.407851 4.613886 12 N 6.884557 7.312019 5.588914 6.594704 3.091159 13 N 4.124077 3.720265 3.572678 2.524656 1.383686 14 O 8.168926 8.920623 6.808099 8.501922 5.426585 15 O 6.728563 7.735134 5.388009 7.643427 5.290206 16 H 1.086697 2.160351 2.146024 3.412913 5.629583 17 H 2.162545 1.086680 3.413022 2.144025 5.617405 18 H 2.153293 3.422502 1.087243 3.933552 4.211608 19 H 3.429409 2.163107 3.933638 1.087253 4.170406 20 H 5.675450 5.640806 4.689945 4.605248 1.079914 21 H 5.057499 5.815789 3.713262 5.517233 3.124984 22 H 4.335118 5.275397 2.961683 5.197777 3.414970 23 H 5.988540 6.512712 4.734366 5.970059 3.090043 24 H 7.786695 8.202795 6.491966 7.455107 3.918467 25 H 7.145068 7.633201 5.832106 6.970087 3.561527 26 H 4.876056 4.230602 4.493367 2.885986 2.128644 27 H 8.719089 9.569324 7.361567 9.251042 6.313318 6 7 8 9 10 6 C 0.000000 7 C 2.618048 0.000000 8 C 3.765633 1.422721 0.000000 9 C 1.504349 1.444263 2.310181 0.000000 10 C 1.535307 3.867230 4.798193 2.560777 0.000000 11 C 2.523876 5.020026 6.127367 3.877073 1.536909 12 N 2.481898 4.549912 5.196889 3.107464 1.467987 13 N 3.724679 2.251835 1.379139 2.256940 4.415683 14 O 3.716904 6.194436 7.178541 4.945993 2.394681 15 O 2.854414 5.199943 6.466739 4.298551 2.460664 16 H 5.395244 3.397514 3.853172 4.746045 6.761204 17 H 6.461262 3.889786 3.375004 5.302609 7.714964 18 H 3.109036 2.170423 3.427353 2.962062 4.488273 19 H 5.935942 3.459208 2.172317 4.479340 6.931565 20 H 3.003762 3.316095 3.275202 2.215856 3.033991 21 H 1.102183 3.155032 4.282170 2.161842 2.150752 22 H 1.094220 2.748196 4.084934 2.135312 2.138978 23 H 2.152213 3.892491 4.677800 2.720030 1.099899 24 H 3.364985 5.460576 6.062824 4.029510 2.048227 25 H 2.693913 4.872912 5.586858 3.469170 2.045406 26 H 4.647930 3.227704 2.128548 3.222181 5.186820 27 H 4.392580 6.890143 7.960108 5.718421 3.225127 11 12 13 14 15 11 C 0.000000 12 N 2.517824 0.000000 13 N 5.897056 4.465415 0.000000 14 O 1.361160 2.772117 6.756602 0.000000 15 O 1.210612 3.595329 6.479367 2.249712 0.000000 16 H 7.467447 7.733073 5.209634 8.786295 7.148692 17 H 8.774649 8.392555 4.644216 9.986598 8.755147 18 H 5.052891 5.567652 4.422256 6.395589 4.711461 19 H 8.275520 7.241993 2.865182 9.298583 8.597947 20 H 4.557661 2.551932 2.153729 5.125185 5.427793 21 H 2.834259 2.685814 4.239629 3.970493 3.033686 22 H 2.590643 3.396432 4.352658 3.925729 2.482096 23 H 2.116051 2.073294 4.267333 2.744535 3.003130 24 H 2.671770 1.018374 5.256161 2.404744 3.858754 25 H 2.757590 1.020221 4.916642 3.030577 3.674965 26 H 6.704104 5.041379 1.007657 7.454085 7.370953 27 H 1.880292 3.707167 7.630100 0.975543 2.271718 16 17 18 19 20 16 H 0.000000 17 H 2.475849 0.000000 18 H 2.475480 4.307497 0.000000 19 H 4.314561 2.486073 5.020799 0.000000 20 H 6.702937 6.650125 5.167726 5.018307 0.000000 21 H 5.726629 6.874630 3.434853 6.409098 3.439899 22 H 4.897427 6.312136 2.480101 6.185665 3.970519 23 H 6.762373 7.564261 4.666287 6.705959 3.037962 24 H 8.627441 9.278486 6.440939 8.061328 3.245399 25 H 7.953395 8.712193 5.735196 7.643466 3.075748 26 H 5.958467 5.017130 5.392718 2.841534 2.527022 27 H 9.248269 10.621211 6.831070 10.091930 6.068891 21 22 23 24 25 21 H 0.000000 22 H 1.743417 0.000000 23 H 3.051528 2.540479 0.000000 24 H 3.611483 4.158582 2.382511 0.000000 25 H 2.463181 3.618603 2.927365 1.630457 0.000000 26 H 5.129975 5.328550 4.978384 5.743709 5.508703 27 H 4.571093 4.420319 3.570683 3.347635 3.845448 26 27 26 H 0.000000 27 H 8.363958 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.341914 -1.847476 0.031313 2 6 0 4.269074 -0.810877 -0.200979 3 6 0 1.989001 -1.576511 0.194926 4 6 0 3.860423 0.515979 -0.275368 5 6 0 0.460656 1.733936 0.081471 6 6 0 -1.047142 -0.333793 0.496479 7 6 0 1.542966 -0.245066 0.125476 8 6 0 2.497478 0.783363 -0.109838 9 6 0 0.248938 0.385862 0.240868 10 6 0 -2.274682 0.289612 -0.182990 11 6 0 -3.445530 -0.705899 -0.195782 12 7 0 -2.610187 1.591937 0.405544 13 7 0 1.805865 1.976313 -0.133595 14 8 0 -4.616817 -0.087534 -0.509577 15 8 0 -3.386447 -1.896705 0.014151 16 1 0 3.694793 -2.873944 0.083753 17 1 0 5.321326 -1.052522 -0.324464 18 1 0 1.285603 -2.385585 0.375835 19 1 0 4.575170 1.315338 -0.455039 20 1 0 -0.259098 2.538590 0.107907 21 1 0 -1.253804 -0.408722 1.576518 22 1 0 -0.965022 -1.368445 0.149971 23 1 0 -2.031019 0.471560 -1.240015 24 1 0 -3.449400 1.961188 -0.037698 25 1 0 -2.840360 1.466342 1.391494 26 1 0 2.214293 2.886458 -0.275708 27 1 0 -5.294696 -0.788881 -0.526233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4650664 0.2947710 0.2503437 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.7476491395 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355608602 A.U. after 11 cycles Convg = 0.6197D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000196204 RMS 0.000043780 Step number 34 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.58D-01 DXMaxT set to 4.75D-01 Eigenvalues --- -0.00015 0.00053 0.00320 0.00587 0.00630 Eigenvalues --- 0.01820 0.01933 0.01951 0.01957 0.01978 Eigenvalues --- 0.01985 0.02009 0.02015 0.02130 0.02397 Eigenvalues --- 0.03354 0.03480 0.03988 0.04160 0.04256 Eigenvalues --- 0.04522 0.05041 0.05521 0.05778 0.06947 Eigenvalues --- 0.10061 0.12757 0.15026 0.15468 0.15961 Eigenvalues --- 0.15975 0.15999 0.16004 0.16065 0.16230 Eigenvalues --- 0.16319 0.17187 0.19431 0.21873 0.22271 Eigenvalues --- 0.22426 0.22758 0.23807 0.24487 0.24815 Eigenvalues --- 0.26738 0.28996 0.30415 0.32377 0.34136 Eigenvalues --- 0.34294 0.34557 0.34642 0.36643 0.38592 Eigenvalues --- 0.40530 0.42212 0.42986 0.43192 0.43847 Eigenvalues --- 0.43937 0.44004 0.44034 0.44053 0.44062 Eigenvalues --- 0.44138 0.44409 0.44587 0.45933 0.52154 Eigenvalues --- 0.53607 0.54187 0.55096 0.67974 0.98295 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000152 Eigenvector: 1 R1 0.00003 R2 -0.00003 R3 -0.00013 R4 0.00003 R5 -0.00023 R6 0.00045 R7 -0.00020 R8 -0.00005 R9 -0.00020 R10 0.00073 R11 -0.00116 R12 0.00046 R13 -0.00001 R14 -0.00546 R15 -0.00169 R16 0.00126 R17 0.00005 R18 -0.00144 R19 -0.00023 R20 -0.00463 R21 0.01178 R22 -0.00338 R23 0.00473 R24 -0.00043 R25 0.00092 R26 0.00099 R27 -0.00011 R28 0.00094 A1 0.00021 A2 0.00008 A3 -0.00029 A4 -0.00024 A5 0.00003 A6 0.00021 A7 0.00017 A8 -0.00060 A9 0.00043 A10 -0.00002 A11 0.00017 A12 -0.00015 A13 -0.00055 A14 -0.00379 A15 0.00434 A16 -0.00144 A17 0.00129 A18 -0.00135 A19 0.00119 A20 0.00410 A21 -0.00393 A22 -0.00061 A23 0.00083 A24 -0.00022 A25 0.00049 A26 -0.00044 A27 -0.00005 A28 -0.00177 A29 0.00047 A30 0.00126 A31 0.01230 A32 -0.00256 A33 0.01557 A34 -0.03586 A35 0.01917 A36 -0.00552 A37 -0.01321 A38 0.01087 A39 0.00309 A40 -0.00302 A41 -0.00361 A42 0.00400 A43 0.00035 A44 0.00033 A45 -0.00070 A46 0.00234 D1 -0.00073 D2 0.00038 D3 -0.00034 D4 0.00077 D5 0.00065 D6 0.00202 D7 0.00026 D8 0.00163 D9 0.00030 D10 0.00116 D11 -0.00081 D12 0.00005 D13 -0.00017 D14 -0.00182 D15 -0.00155 D16 -0.00319 D17 0.00018 D18 0.00285 D19 -0.00068 D20 0.00199 D21 -0.00596 D22 0.00090 D23 -0.01037 D24 -0.00351 D25 -0.00166 D26 0.00085 D27 0.00237 D28 0.00487 D29 0.04585 D30 0.03778 D31 0.04431 D32 0.03625 D33 0.04917 D34 0.04110 D35 0.01566 D36 -0.02417 D37 -0.02283 D38 0.01725 D39 -0.02257 D40 -0.02123 D41 0.01530 D42 -0.02453 D43 -0.02319 D44 -0.00025 D45 -0.00236 D46 0.00099 D47 -0.00112 D48 0.00166 D49 0.00825 D50 0.00015 D51 0.00674 D52 -0.00066 D53 -0.00317 D54 0.00170 D55 -0.00081 D56 0.36501 D57 0.40344 D58 0.38657 D59 0.42501 D60 0.40028 D61 0.43872 D62 -0.00410 D63 -0.00304 D64 -0.01830 D65 -0.01723 D66 -0.01814 D67 -0.01708 D68 0.04352 D69 0.00711 Cosine: -0.846 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.78855 -1.78855 Cosine: 0.971 > 0.500 Length: 2.528 GDIIS step was calculated using 2 of the last 26 vectors. Maximum step size ( 0.475) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.05432177 RMS(Int)= 0.00417117 Iteration 2 RMS(Cart)= 0.00498073 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00003358 RMS(Int)= 0.00001843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66453 0.00000 0.00007 -0.00003 0.00005 2.66458 R2 2.62568 -0.00000 -0.00010 0.00003 -0.00007 2.62560 R3 2.05356 0.00001 0.00005 0.00011 0.00016 2.05372 R4 2.62738 -0.00001 -0.00009 -0.00004 -0.00013 2.62726 R5 2.05353 0.00001 0.00006 0.00013 0.00018 2.05371 R6 2.65674 0.00002 0.00006 -0.00007 -0.00001 2.65673 R7 2.05459 0.00001 0.00003 0.00014 0.00017 2.05476 R8 2.64326 0.00000 0.00007 -0.00005 0.00001 2.64327 R9 2.05461 0.00001 0.00006 0.00014 0.00019 2.05480 R10 2.59625 0.00006 0.00016 -0.00017 -0.00002 2.59623 R11 2.61479 -0.00002 0.00005 0.00025 0.00031 2.61509 R12 2.04074 0.00002 0.00006 -0.00019 -0.00013 2.04061 R13 2.84281 0.00006 -0.00000 0.00034 0.00034 2.84315 R14 2.90131 0.00004 0.00154 0.00125 0.00278 2.90409 R15 2.08282 -0.00001 0.00061 -0.00005 0.00055 2.08338 R16 2.06778 0.00003 -0.00054 -0.00003 -0.00057 2.06721 R17 2.68855 0.00002 0.00003 0.00018 0.00022 2.68877 R18 2.72926 -0.00002 -0.00022 0.00058 0.00035 2.72961 R19 2.60620 0.00001 0.00007 0.00016 0.00023 2.60643 R20 2.90434 -0.00014 0.00166 -0.00067 0.00099 2.90533 R21 2.77409 0.00009 -0.00245 -0.00178 -0.00424 2.76986 R22 2.07851 -0.00007 0.00107 0.00021 0.00128 2.07979 R23 2.57222 0.00006 -0.00131 -0.00102 -0.00233 2.56989 R24 2.28773 0.00007 0.00030 0.00013 0.00043 2.28815 R25 1.92445 0.00004 -0.00006 -0.00010 -0.00016 1.92429 R26 1.92794 0.00001 0.00004 -0.00029 -0.00026 1.92768 R27 1.90420 0.00002 0.00005 0.00009 0.00014 1.90434 R28 1.84351 0.00015 0.00024 -0.00028 -0.00003 1.84348 A1 2.11332 0.00001 0.00000 0.00007 0.00007 2.11339 A2 2.08157 -0.00001 -0.00006 -0.00006 -0.00012 2.08144 A3 2.08830 -0.00001 0.00006 -0.00001 0.00005 2.08835 A4 2.11431 -0.00001 0.00003 -0.00006 -0.00003 2.11428 A5 2.08514 0.00000 -0.00007 0.00006 -0.00001 2.08513 A6 2.08374 0.00001 0.00004 -0.00000 0.00004 2.08378 A7 2.08036 0.00001 -0.00000 0.00005 0.00005 2.08040 A8 2.09950 -0.00001 0.00013 -0.00004 0.00010 2.09960 A9 2.10333 0.00001 -0.00013 -0.00001 -0.00014 2.10318 A10 2.05160 -0.00000 -0.00000 -0.00001 -0.00001 2.05159 A11 2.11444 0.00000 0.00004 -0.00000 0.00004 2.11447 A12 2.11715 -0.00000 -0.00004 0.00001 -0.00003 2.11712 A13 1.91742 -0.00001 -0.00017 0.00056 0.00040 1.91782 A14 2.24666 -0.00006 -0.00038 0.00143 0.00104 2.24769 A15 2.11910 0.00007 0.00055 -0.00198 -0.00144 2.11767 A16 2.00359 0.00006 0.00027 -0.00012 0.00015 2.00374 A17 1.93967 0.00001 -0.00079 0.00081 0.00002 1.93969 A18 1.91121 -0.00004 0.00065 -0.00033 0.00032 1.91153 A19 1.88742 -0.00002 -0.00099 0.00122 0.00023 1.88765 A20 1.87947 -0.00003 -0.00108 -0.00162 -0.00270 1.87678 A21 1.83392 0.00002 0.00210 -0.00003 0.00207 1.83599 A22 2.07134 -0.00003 0.00000 -0.00016 -0.00015 2.07119 A23 2.33787 0.00003 -0.00004 0.00006 0.00002 2.33789 A24 1.87397 0.00000 0.00004 0.00009 0.00013 1.87410 A25 2.13545 0.00002 -0.00003 0.00011 0.00007 2.13552 A26 2.28096 -0.00002 0.00010 -0.00020 -0.00011 2.28085 A27 1.86677 -0.00000 -0.00006 0.00010 0.00004 1.86681 A28 2.24194 -0.00002 -0.00051 0.00026 -0.00025 2.24169 A29 1.85595 -0.00000 0.00011 -0.00040 -0.00029 1.85566 A30 2.18527 0.00002 0.00041 0.00013 0.00054 2.18581 A31 1.92813 -0.00004 -0.00174 -0.00440 -0.00624 1.92189 A32 1.94500 0.00010 0.00040 0.00139 0.00178 1.94677 A33 1.89163 -0.00004 -0.00418 -0.00360 -0.00784 1.88379 A34 1.98653 -0.00009 0.01131 0.00365 0.01497 2.00150 A35 1.84203 0.00006 -0.00717 0.00007 -0.00719 1.83484 A36 1.86415 0.00001 0.00031 0.00271 0.00305 1.86720 A37 1.94251 0.00017 0.00491 0.00197 0.00682 1.94933 A38 2.21244 -0.00020 -0.00437 -0.00104 -0.00546 2.20698 A39 2.12802 0.00003 -0.00076 -0.00095 -0.00176 2.12626 A40 1.91295 0.00002 0.00054 0.00094 0.00148 1.91443 A41 1.90688 0.00003 -0.00039 0.00285 0.00246 1.90934 A42 1.85390 -0.00001 -0.00296 0.00127 -0.00169 1.85221 A43 1.91064 0.00001 0.00007 -0.00033 -0.00027 1.91037 A44 2.18241 0.00001 -0.00005 0.00031 0.00022 2.18263 A45 2.19008 -0.00001 -0.00010 0.00024 0.00010 2.19018 A46 1.84967 0.00000 -0.00119 0.00016 -0.00103 1.84864 D1 -0.00117 0.00000 -0.00016 0.00105 0.00090 -0.00027 D2 3.14083 -0.00000 -0.00017 -0.00008 -0.00025 3.14059 D3 -3.14157 0.00000 -0.00029 0.00090 0.00060 -3.14096 D4 0.00043 -0.00000 -0.00031 -0.00023 -0.00054 -0.00010 D5 0.00103 0.00000 -0.00006 -0.00054 -0.00060 0.00042 D6 -3.13902 0.00000 -0.00034 -0.00045 -0.00079 -3.13981 D7 3.14142 -0.00000 0.00008 -0.00039 -0.00031 3.14111 D8 0.00137 0.00000 -0.00020 -0.00030 -0.00050 0.00087 D9 0.00125 -0.00000 0.00003 -0.00068 -0.00065 0.00060 D10 -3.14099 -0.00000 0.00023 -0.00138 -0.00115 3.14105 D11 -3.14075 0.00000 0.00005 0.00045 0.00050 -3.14026 D12 0.00020 0.00000 0.00024 -0.00025 -0.00001 0.00019 D13 -0.00101 -0.00000 0.00038 -0.00028 0.00010 -0.00090 D14 3.13764 -0.00001 0.00100 -0.00097 0.00002 3.13767 D15 3.13903 -0.00001 0.00066 -0.00037 0.00029 3.13933 D16 -0.00550 -0.00001 0.00128 -0.00106 0.00022 -0.00529 D17 -0.00127 0.00000 0.00031 -0.00016 0.00015 -0.00112 D18 -3.13916 -0.00000 0.00062 -0.00246 -0.00184 -3.14101 D19 3.14096 0.00000 0.00011 0.00054 0.00065 -3.14157 D20 0.00307 0.00000 0.00042 -0.00176 -0.00134 0.00173 D21 3.14008 -0.00004 0.00199 -0.00339 -0.00140 3.13868 D22 0.00617 -0.00002 0.00116 -0.00276 -0.00160 0.00457 D23 -0.00044 -0.00003 0.00010 0.00033 0.00043 -0.00001 D24 -3.13435 -0.00001 -0.00073 0.00096 0.00024 -3.13412 D25 -0.00610 0.00002 -0.00199 0.00479 0.00279 -0.00331 D26 -3.13757 -0.00004 0.01065 -0.01825 -0.00761 3.13801 D27 3.13451 0.00001 -0.00027 0.00139 0.00112 3.13563 D28 0.00304 -0.00005 0.01237 -0.02165 -0.00928 -0.00624 D29 0.59841 0.00002 0.00368 -0.00810 -0.00442 0.59399 D30 -2.55220 -0.00000 0.00465 -0.00885 -0.00419 -2.55639 D31 -1.55034 0.00000 0.00544 -0.01030 -0.00486 -1.55520 D32 1.58223 -0.00002 0.00641 -0.01104 -0.00463 1.57760 D33 2.71450 -0.00001 0.00296 -0.01054 -0.00758 2.70692 D34 -0.43611 -0.00003 0.00393 -0.01128 -0.00736 -0.44347 D35 2.86488 0.00001 -0.01446 0.00972 -0.00471 2.86017 D36 -1.19175 -0.00006 -0.00056 0.01218 0.01160 -1.18015 D37 0.85464 -0.00001 -0.00252 0.01407 0.01153 0.86617 D38 -1.24181 0.00004 -0.01609 0.01167 -0.00440 -1.24621 D39 0.98475 -0.00003 -0.00219 0.01412 0.01192 0.99666 D40 3.03113 0.00002 -0.00415 0.01602 0.01185 3.04299 D41 0.73153 0.00004 -0.01467 0.01143 -0.00322 0.72831 D42 2.95809 -0.00003 -0.00078 0.01389 0.01310 2.97118 D43 -1.27871 0.00002 -0.00273 0.01578 0.01303 -1.26568 D44 0.00117 0.00000 -0.00052 0.00065 0.00012 0.00129 D45 3.13983 0.00000 -0.00077 0.00247 0.00170 3.14153 D46 -3.13820 0.00000 -0.00099 0.00117 0.00018 -3.13802 D47 0.00046 0.00001 -0.00123 0.00299 0.00176 0.00222 D48 3.14026 0.00001 -0.00051 0.00047 -0.00004 3.14022 D49 0.00603 0.00003 -0.00130 0.00108 -0.00022 0.00580 D50 -0.00404 0.00001 0.00005 -0.00017 -0.00011 -0.00415 D51 -3.13827 0.00003 -0.00073 0.00044 -0.00029 -3.13857 D52 -3.14152 -0.00002 0.00169 -0.00271 -0.00102 3.14064 D53 -0.01011 0.00005 -0.01102 0.02046 0.00944 -0.00067 D54 0.00333 -0.00002 0.00197 -0.00474 -0.00277 0.00056 D55 3.13475 0.00004 -0.01075 0.01843 0.00768 -3.14075 D56 2.89977 -0.00009 -0.09157 -0.08504 -0.17663 2.72314 D57 -0.26394 -0.00003 -0.10599 -0.08595 -0.19195 -0.45589 D58 0.69627 -0.00012 -0.09953 -0.08616 -0.18571 0.51055 D59 -2.46745 -0.00006 -0.11395 -0.08707 -0.20103 -2.66848 D60 -1.34224 -0.00013 -0.10142 -0.09145 -0.19284 -1.53508 D61 1.77723 -0.00007 -0.11584 -0.09236 -0.20816 1.56907 D62 -3.10000 0.00001 -0.00268 0.00007 -0.00265 -3.10265 D63 -1.07525 0.00002 -0.00615 0.00373 -0.00246 -1.07770 D64 -0.90538 -0.00004 0.00430 -0.00183 0.00248 -0.90290 D65 1.11937 -0.00003 0.00082 0.00184 0.00268 1.12205 D66 1.12022 -0.00001 0.00195 0.00201 0.00398 1.12420 D67 -3.13822 0.00001 -0.00152 0.00567 0.00418 -3.13404 D68 3.10793 0.00006 -0.01898 0.00137 -0.01764 3.09029 D69 -0.01279 0.00000 -0.00533 0.00223 -0.00307 -0.01586 Item Value Threshold Converged? Maximum Force 0.000196 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.356482 0.010000 NO RMS Displacement 0.054391 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410033 0.000000 3 C 1.389409 2.437590 0.000000 4 C 2.438965 1.390284 2.846403 0.000000 5 C 4.596678 4.589057 3.647893 3.628966 0.000000 6 C 4.666874 5.383832 3.295399 5.040809 2.592527 7 C 2.410969 2.803392 1.405880 2.472091 2.255956 8 C 2.766545 2.384992 2.433180 1.398760 2.255861 9 C 3.820935 4.217990 2.623311 3.650878 1.373867 10 C 6.017320 6.639077 4.673596 6.142535 3.104237 11 C 6.882606 7.711803 5.513787 7.404985 4.612467 12 N 6.881791 7.307158 5.587156 6.588105 3.082639 13 N 4.124121 3.720296 3.572829 2.524710 1.383848 14 O 8.186162 8.944481 6.817433 8.526621 5.430981 15 O 6.697348 7.700677 5.364528 7.612008 5.284371 16 H 1.086781 2.160367 2.146092 3.412885 5.629553 17 H 2.162640 1.086778 3.413124 2.144070 5.617473 18 H 2.153392 3.422651 1.087333 3.933661 4.211511 19 H 3.429476 2.163154 3.933759 1.087356 4.170493 20 H 5.675306 5.640402 4.690107 4.604687 1.079844 21 H 5.055337 5.814574 3.711090 5.516910 3.126887 22 H 4.339363 5.278759 2.966162 5.200081 3.413937 23 H 5.986474 6.511714 4.731886 5.970318 3.091959 24 H 7.785043 8.198670 6.491394 7.448945 3.910635 25 H 7.144178 7.628699 5.832689 6.962263 3.549823 26 H 4.876175 4.230690 4.493600 2.886116 2.128975 27 H 8.727731 9.583745 7.364057 9.266821 6.315327 6 7 8 9 10 6 C 0.000000 7 C 2.618738 0.000000 8 C 3.766296 1.422835 0.000000 9 C 1.504529 1.444449 2.310534 0.000000 10 C 1.536779 3.870151 4.800319 2.562299 0.000000 11 C 2.520038 5.016748 6.124788 3.874260 1.537433 12 N 2.482795 4.545911 5.190228 3.103121 1.465745 13 N 3.725189 2.252057 1.379261 2.257381 4.416780 14 O 3.689027 6.203676 7.196923 4.943780 2.399678 15 O 2.874963 5.180933 6.442614 4.293817 2.458024 16 H 5.396274 3.397601 3.853158 4.746305 6.765825 17 H 6.462237 3.889993 3.375061 5.303011 7.718597 18 H 3.109907 2.170405 3.427408 2.962113 4.492737 19 H 5.936697 3.459439 2.172392 4.479764 6.933762 20 H 3.004526 3.316138 3.274766 2.216330 3.033056 21 H 1.102476 3.154135 4.282283 2.162237 2.152423 22 H 1.093920 2.750696 4.086571 2.135479 2.138024 23 H 2.148145 3.891260 4.678280 2.719083 1.100577 24 H 3.366448 5.457555 6.056720 4.026203 2.047204 25 H 2.697821 4.869450 5.578750 3.464751 2.045024 26 H 4.648447 3.228022 2.128776 3.222687 5.186464 27 H 4.369560 6.893517 7.971209 5.714146 3.227810 11 12 13 14 15 11 C 0.000000 12 N 2.528598 0.000000 13 N 5.895911 4.456721 0.000000 14 O 1.359930 2.732553 6.773375 0.000000 15 O 1.210839 3.641688 6.462436 2.247715 0.000000 16 H 7.463421 7.731521 5.209768 8.803037 7.116358 17 H 8.771199 8.387638 4.644336 10.014008 8.717432 18 H 5.048478 5.568154 4.422460 6.396654 4.693595 19 H 8.273100 7.234242 2.865185 9.327311 8.565125 20 H 4.558634 2.542465 2.152965 5.124975 5.431815 21 H 2.832041 2.693300 4.240593 3.882362 3.120944 22 H 2.580863 3.395805 4.353115 3.917166 2.466198 23 H 2.111442 2.074132 4.270364 2.836510 2.923366 24 H 2.686594 1.018292 5.247834 2.393484 3.892837 25 H 2.774187 1.020086 4.904133 2.921918 3.780009 26 H 6.702517 5.031394 1.007732 7.473526 7.352111 27 H 1.878516 3.688239 7.641186 0.975525 2.267890 16 17 18 19 20 16 H 0.000000 17 H 2.475835 0.000000 18 H 2.475671 4.307703 0.000000 19 H 4.314633 2.486180 5.021011 0.000000 20 H 6.702976 6.649752 5.168128 5.017539 0.000000 21 H 5.724032 6.873337 3.431844 6.409145 3.443800 22 H 4.902290 6.315716 2.485566 6.187640 3.969377 23 H 6.759904 7.563497 4.662512 6.707159 3.042411 24 H 8.627183 9.274268 6.442794 8.053698 3.236065 25 H 7.954595 8.707553 5.739659 7.633391 3.061022 26 H 5.958658 5.017288 5.393014 2.841546 2.526081 27 H 9.256152 10.638451 6.826459 10.111367 6.069306 21 22 23 24 25 21 H 0.000000 22 H 1.744792 0.000000 23 H 3.049886 2.528060 0.000000 24 H 3.618399 4.158140 2.386106 0.000000 25 H 2.474327 3.624928 2.929002 1.629246 0.000000 26 H 5.132639 5.328225 4.980155 5.732970 5.494665 27 H 4.503641 4.408434 3.628810 3.350647 3.782530 26 27 26 H 0.000000 27 H 8.377445 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.341689 -1.844907 0.070786 2 6 0 4.269398 -0.811563 -0.173649 3 6 0 1.987913 -1.572277 0.223821 4 6 0 3.860536 0.513749 -0.269932 5 6 0 0.458528 1.735107 0.052586 6 6 0 -1.051070 -0.326306 0.491774 7 6 0 1.541466 -0.242337 0.131924 8 6 0 2.496721 0.782905 -0.114706 9 6 0 0.246399 0.389567 0.231569 10 6 0 -2.277529 0.290457 -0.198944 11 6 0 -3.441720 -0.713697 -0.204867 12 7 0 -2.605936 1.604862 0.360427 13 7 0 1.805020 1.975404 -0.157773 14 8 0 -4.644760 -0.087797 -0.306615 15 8 0 -3.351005 -1.920542 -0.167103 16 1 0 3.694966 -2.870274 0.140867 17 1 0 5.322458 -1.054526 -0.288188 18 1 0 1.283919 -2.378923 0.413583 19 1 0 4.575853 1.310819 -0.457927 20 1 0 -0.260655 2.540542 0.063285 21 1 0 -1.260735 -0.389038 1.572310 22 1 0 -0.970110 -1.363849 0.154714 23 1 0 -2.026850 0.445861 -1.259265 24 1 0 -3.442384 1.970474 -0.090795 25 1 0 -2.838172 1.504092 1.348600 26 1 0 2.212965 2.882906 -0.317602 27 1 0 -5.312703 -0.797422 -0.350595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4688176 0.2952642 0.2501240 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 933.9098858858 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355693070 A.U. after 14 cycles Convg = 0.9430D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001296669 RMS 0.000186954 Step number 35 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.59D-01 RLast= 4.75D-01 DXMaxT set to 6.72D-01 Eigenvalues --- 0.00007 0.00073 0.00413 0.00599 0.00679 Eigenvalues --- 0.01852 0.01933 0.01952 0.01957 0.01978 Eigenvalues --- 0.01987 0.02011 0.02020 0.02132 0.02408 Eigenvalues --- 0.03366 0.03503 0.03985 0.04175 0.04334 Eigenvalues --- 0.04523 0.05063 0.05558 0.05860 0.06900 Eigenvalues --- 0.10068 0.12771 0.15186 0.15651 0.15962 Eigenvalues --- 0.15980 0.15999 0.16005 0.16093 0.16270 Eigenvalues --- 0.16397 0.17547 0.19587 0.21890 0.22306 Eigenvalues --- 0.22581 0.22804 0.24086 0.24658 0.25010 Eigenvalues --- 0.27105 0.29376 0.31878 0.32839 0.34190 Eigenvalues --- 0.34492 0.34603 0.35432 0.36667 0.38616 Eigenvalues --- 0.40536 0.42299 0.43066 0.43267 0.43891 Eigenvalues --- 0.43974 0.44024 0.44045 0.44061 0.44104 Eigenvalues --- 0.44153 0.44449 0.44590 0.46006 0.52322 Eigenvalues --- 0.53608 0.55078 0.57181 0.69066 0.98378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.296 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.672) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.06013746 RMS(Int)= 0.01460195 Iteration 2 RMS(Cart)= 0.01847618 RMS(Int)= 0.00051170 Iteration 3 RMS(Cart)= 0.00055685 RMS(Int)= 0.00003486 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00003486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66458 -0.00003 0.00000 0.00007 0.00007 2.66465 R2 2.62560 0.00002 0.00000 -0.00014 -0.00014 2.62546 R3 2.05372 -0.00005 0.00000 0.00005 0.00005 2.05376 R4 2.62726 0.00006 0.00000 0.00001 0.00001 2.62727 R5 2.05371 -0.00005 0.00000 0.00001 0.00001 2.05373 R6 2.65673 0.00001 0.00000 0.00016 0.00016 2.65689 R7 2.05476 -0.00006 0.00000 -0.00003 -0.00003 2.05474 R8 2.64327 -0.00001 0.00000 -0.00005 -0.00005 2.64322 R9 2.05480 -0.00006 0.00000 0.00003 0.00003 2.05483 R10 2.59623 0.00006 0.00000 0.00025 0.00025 2.59648 R11 2.61509 -0.00015 0.00000 -0.00080 -0.00079 2.61430 R12 2.04061 0.00002 0.00000 0.00022 0.00022 2.04083 R13 2.84315 -0.00005 0.00000 -0.00084 -0.00084 2.84231 R14 2.90409 0.00028 0.00000 0.00535 0.00535 2.90944 R15 2.08338 0.00002 0.00000 0.00061 0.00061 2.08399 R16 2.06721 0.00020 0.00000 -0.00036 -0.00036 2.06685 R17 2.68877 -0.00013 0.00000 -0.00000 -0.00000 2.68876 R18 2.72961 -0.00013 0.00000 -0.00078 -0.00078 2.72883 R19 2.60643 -0.00006 0.00000 0.00025 0.00026 2.60668 R20 2.90533 0.00020 0.00000 0.00383 0.00383 2.90916 R21 2.76986 -0.00035 0.00000 -0.00743 -0.00743 2.76243 R22 2.07979 -0.00024 0.00000 0.00134 0.00134 2.08113 R23 2.56989 0.00062 0.00000 -0.00171 -0.00171 2.56818 R24 2.28815 0.00005 0.00000 0.00077 0.00077 2.28892 R25 1.92429 -0.00012 0.00000 -0.00041 -0.00041 1.92389 R26 1.92768 -0.00009 0.00000 -0.00015 -0.00015 1.92753 R27 1.90434 -0.00006 0.00000 -0.00001 -0.00001 1.90433 R28 1.84348 0.00028 0.00000 0.00151 0.00151 1.84499 A1 2.11339 -0.00002 0.00000 0.00014 0.00014 2.11352 A2 2.08144 0.00002 0.00000 -0.00003 -0.00003 2.08141 A3 2.08835 0.00000 0.00000 -0.00010 -0.00010 2.08825 A4 2.11428 -0.00001 0.00000 -0.00009 -0.00009 2.11419 A5 2.08513 -0.00000 0.00000 -0.00009 -0.00009 2.08504 A6 2.08378 0.00001 0.00000 0.00019 0.00019 2.08396 A7 2.08040 -0.00000 0.00000 0.00002 0.00002 2.08043 A8 2.09960 -0.00001 0.00000 -0.00006 -0.00006 2.09954 A9 2.10318 0.00002 0.00000 0.00004 0.00004 2.10322 A10 2.05159 0.00001 0.00000 -0.00010 -0.00010 2.05149 A11 2.11447 0.00000 0.00000 0.00023 0.00023 2.11470 A12 2.11712 -0.00001 0.00000 -0.00012 -0.00013 2.11699 A13 1.91782 -0.00016 0.00000 -0.00031 -0.00031 1.91751 A14 2.24769 -0.00015 0.00000 -0.00138 -0.00139 2.24630 A15 2.11767 0.00031 0.00000 0.00171 0.00170 2.11936 A16 2.00374 0.00069 0.00000 0.00129 0.00129 2.00503 A17 1.93969 -0.00022 0.00000 -0.00363 -0.00363 1.93606 A18 1.91153 -0.00024 0.00000 0.00149 0.00149 1.91302 A19 1.88765 -0.00021 0.00000 -0.00116 -0.00116 1.88649 A20 1.87678 -0.00025 0.00000 -0.00400 -0.00400 1.87278 A21 1.83599 0.00019 0.00000 0.00647 0.00648 1.84247 A22 2.07119 0.00003 0.00000 -0.00024 -0.00024 2.07095 A23 2.33789 -0.00002 0.00000 0.00053 0.00052 2.33842 A24 1.87410 -0.00002 0.00000 -0.00029 -0.00029 1.87381 A25 2.13552 -0.00001 0.00000 0.00028 0.00028 2.13580 A26 2.28085 0.00004 0.00000 -0.00029 -0.00029 2.28056 A27 1.86681 -0.00003 0.00000 0.00000 0.00001 1.86682 A28 2.24169 0.00027 0.00000 -0.00148 -0.00148 2.24021 A29 1.85566 0.00008 0.00000 0.00047 0.00047 1.85614 A30 2.18581 -0.00035 0.00000 0.00099 0.00099 2.18680 A31 1.92189 -0.00023 0.00000 -0.00768 -0.00787 1.91403 A32 1.94677 0.00008 0.00000 0.00179 0.00175 1.94852 A33 1.88379 0.00005 0.00000 -0.01037 -0.01049 1.87331 A34 2.00150 0.00015 0.00000 0.02508 0.02510 2.02660 A35 1.83484 -0.00003 0.00000 -0.01424 -0.01438 1.82046 A36 1.86720 -0.00003 0.00000 0.00266 0.00274 1.86994 A37 1.94933 0.00086 0.00000 0.01447 0.01440 1.96373 A38 2.20698 -0.00130 0.00000 -0.01558 -0.01566 2.19133 A39 2.12626 0.00044 0.00000 0.00037 0.00029 2.12655 A40 1.91443 0.00000 0.00000 -0.00009 -0.00010 1.91433 A41 1.90934 -0.00022 0.00000 -0.00108 -0.00108 1.90826 A42 1.85221 -0.00005 0.00000 -0.00751 -0.00752 1.84469 A43 1.91037 0.00012 0.00000 0.00012 0.00011 1.91048 A44 2.18263 -0.00007 0.00000 0.00033 0.00029 2.18293 A45 2.19018 -0.00005 0.00000 -0.00044 -0.00048 2.18971 A46 1.84864 -0.00022 0.00000 -0.00421 -0.00421 1.84444 D1 -0.00027 -0.00002 0.00000 -0.00120 -0.00120 -0.00148 D2 3.14059 0.00001 0.00000 -0.00008 -0.00008 3.14050 D3 -3.14096 -0.00002 0.00000 -0.00181 -0.00180 3.14042 D4 -0.00010 0.00001 0.00000 -0.00069 -0.00069 -0.00079 D5 0.00042 0.00002 0.00000 0.00013 0.00013 0.00055 D6 -3.13981 0.00001 0.00000 -0.00089 -0.00089 -3.14070 D7 3.14111 0.00002 0.00000 0.00073 0.00073 -3.14134 D8 0.00087 0.00001 0.00000 -0.00028 -0.00028 0.00059 D9 0.00060 0.00001 0.00000 0.00090 0.00090 0.00150 D10 3.14105 0.00003 0.00000 0.00128 0.00128 -3.14085 D11 -3.14026 -0.00002 0.00000 -0.00022 -0.00022 -3.14048 D12 0.00019 0.00000 0.00000 0.00016 0.00016 0.00036 D13 -0.00090 -0.00001 0.00000 0.00116 0.00116 0.00025 D14 3.13767 -0.00002 0.00000 -0.00093 -0.00093 3.13673 D15 3.13933 0.00000 0.00000 0.00218 0.00218 3.14151 D16 -0.00529 -0.00000 0.00000 0.00009 0.00009 -0.00520 D17 -0.00112 0.00000 0.00000 0.00044 0.00044 -0.00069 D18 -3.14101 0.00004 0.00000 0.00283 0.00283 -3.13818 D19 -3.14157 -0.00002 0.00000 0.00005 0.00005 -3.14152 D20 0.00173 0.00002 0.00000 0.00245 0.00245 0.00418 D21 3.13868 -0.00002 0.00000 -0.00202 -0.00202 3.13665 D22 0.00457 0.00001 0.00000 0.00035 0.00035 0.00492 D23 -0.00001 -0.00005 0.00000 -0.00782 -0.00781 -0.00782 D24 -3.13412 -0.00002 0.00000 -0.00544 -0.00543 -3.13955 D25 -0.00331 -0.00002 0.00000 -0.00153 -0.00153 -0.00483 D26 3.13801 -0.00005 0.00000 0.01133 0.01133 -3.13385 D27 3.13563 -0.00000 0.00000 0.00376 0.00376 3.13939 D28 -0.00624 -0.00002 0.00000 0.01661 0.01662 0.01038 D29 0.59399 0.00005 0.00000 0.05174 0.05174 0.64574 D30 -2.55639 0.00002 0.00000 0.04895 0.04895 -2.50745 D31 -1.55520 -0.00001 0.00000 0.05523 0.05523 -1.49997 D32 1.57760 -0.00004 0.00000 0.05244 0.05243 1.63003 D33 2.70692 0.00002 0.00000 0.04856 0.04856 2.75548 D34 -0.44347 -0.00001 0.00000 0.04576 0.04576 -0.39771 D35 2.86017 -0.00015 0.00000 -0.03726 -0.03721 2.82296 D36 -1.18015 -0.00007 0.00000 -0.00863 -0.00866 -1.18881 D37 0.86617 -0.00002 0.00000 -0.01072 -0.01074 0.85544 D38 -1.24621 -0.00011 0.00000 -0.04203 -0.04198 -1.28818 D39 0.99666 -0.00003 0.00000 -0.01340 -0.01343 0.98324 D40 3.04299 0.00002 0.00000 -0.01548 -0.01551 3.02748 D41 0.72831 -0.00012 0.00000 -0.03706 -0.03701 0.69131 D42 2.97118 -0.00003 0.00000 -0.00843 -0.00846 2.96273 D43 -1.26568 0.00001 0.00000 -0.01051 -0.01053 -1.27622 D44 0.00129 -0.00000 0.00000 -0.00148 -0.00148 -0.00018 D45 3.14153 -0.00003 0.00000 -0.00337 -0.00337 3.13815 D46 -3.13802 0.00000 0.00000 0.00010 0.00010 -3.13792 D47 0.00222 -0.00003 0.00000 -0.00180 -0.00180 0.00042 D48 3.14022 0.00002 0.00000 0.00282 0.00282 -3.14015 D49 0.00580 0.00004 0.00000 0.00511 0.00512 0.01092 D50 -0.00415 0.00001 0.00000 0.00090 0.00090 -0.00326 D51 -3.13857 0.00003 0.00000 0.00319 0.00319 -3.13537 D52 3.14064 -0.00000 0.00000 -0.00007 -0.00007 3.14058 D53 -0.00067 0.00002 0.00000 -0.01299 -0.01298 -0.01365 D54 0.00056 0.00003 0.00000 0.00205 0.00205 0.00261 D55 -3.14075 0.00005 0.00000 -0.01088 -0.01087 3.13156 D56 2.72314 -0.00007 0.00000 -0.24187 -0.24194 2.48119 D57 -0.45589 0.00006 0.00000 -0.26429 -0.26430 -0.72019 D58 0.51055 -0.00011 0.00000 -0.25787 -0.25795 0.25260 D59 -2.66848 0.00002 0.00000 -0.28029 -0.28031 -2.94879 D60 -1.53508 -0.00013 0.00000 -0.26535 -0.26529 -1.80037 D61 1.56907 -0.00000 0.00000 -0.28777 -0.28765 1.28142 D62 -3.10265 0.00017 0.00000 -0.00827 -0.00835 -3.11100 D63 -1.07770 -0.00001 0.00000 -0.01797 -0.01805 -1.09575 D64 -0.90290 0.00005 0.00000 0.00333 0.00336 -0.89954 D65 1.12205 -0.00013 0.00000 -0.00637 -0.00634 1.11571 D66 1.12420 0.00007 0.00000 0.00167 0.00171 1.12591 D67 -3.13404 -0.00011 0.00000 -0.00804 -0.00799 3.14116 D68 3.09029 0.00007 0.00000 -0.03369 -0.03378 3.05651 D69 -0.01586 -0.00001 0.00000 -0.01205 -0.01196 -0.02782 Item Value Threshold Converged? Maximum Force 0.001297 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.460614 0.010000 NO RMS Displacement 0.075780 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410071 0.000000 3 C 1.389335 2.437654 0.000000 4 C 2.438940 1.390290 2.846462 0.000000 5 C 4.596701 4.588968 3.648210 3.628692 0.000000 6 C 4.667753 5.384238 3.296497 5.040543 2.591314 7 C 2.410994 2.803574 1.405964 2.472254 2.256121 8 C 2.766320 2.384899 2.433076 1.398733 2.255716 9 C 3.820670 4.217651 2.623298 3.650376 1.373997 10 C 5.997896 6.624796 4.655140 6.135319 3.120016 11 C 6.832733 7.671014 5.467522 7.377927 4.624998 12 N 6.883812 7.311920 5.588832 6.595613 3.096969 13 N 4.124059 3.720270 3.572940 2.524639 1.383429 14 O 8.134958 8.917891 6.760693 8.523766 5.457584 15 O 6.624944 7.625405 5.308940 7.547250 5.282039 16 H 1.086805 2.160400 2.145982 3.412885 5.629634 17 H 2.162623 1.086785 3.413119 2.144195 5.617398 18 H 2.153279 3.422661 1.087319 3.933706 4.212079 19 H 3.429571 2.163307 3.933831 1.087369 4.169866 20 H 5.675384 5.640783 4.690147 4.605183 1.079963 21 H 5.091909 5.839919 3.748891 5.528659 3.103328 22 H 4.327028 5.270947 2.952196 5.196604 3.420222 23 H 5.927140 6.462187 4.675847 5.936279 3.110855 24 H 7.772487 8.190224 6.480260 7.446556 3.926698 25 H 7.180481 7.665549 5.865695 6.996116 3.566380 26 H 4.875753 4.230188 4.493482 2.885559 2.128744 27 H 8.660269 9.539046 7.295987 9.247227 6.336332 6 7 8 9 10 6 C 0.000000 7 C 2.618647 0.000000 8 C 3.765647 1.422833 0.000000 9 C 1.504087 1.444034 2.309954 0.000000 10 C 1.539609 3.861263 4.797288 2.565382 0.000000 11 C 2.517062 4.989320 6.106331 3.867694 1.539462 12 N 2.483419 4.551094 5.198739 3.110985 1.461814 13 N 3.723896 2.252173 1.379397 2.256900 4.424503 14 O 3.633029 6.176053 7.197811 4.928409 2.412274 15 O 2.924584 5.141341 6.395072 4.289877 2.450620 16 H 5.397497 3.397617 3.852957 4.746121 6.742448 17 H 6.462686 3.890179 3.375062 5.302683 7.703162 18 H 3.111841 2.170492 3.427345 2.962453 4.469758 19 H 5.936024 3.459512 2.172303 4.479062 6.929445 20 H 3.001566 3.316126 3.275270 2.215826 3.058830 21 H 1.102801 3.171670 4.286950 2.159491 2.154265 22 H 1.093729 2.744270 4.084910 2.136031 2.137351 23 H 2.143241 3.854901 4.653906 2.708837 1.101284 24 H 3.367217 5.453905 6.057852 4.030593 2.043505 25 H 2.705308 4.898976 5.608888 3.486005 2.040752 26 H 4.647142 3.228009 2.128645 3.222340 5.199282 27 H 4.327180 6.857143 7.959213 5.697095 3.234872 11 12 13 14 15 11 C 0.000000 12 N 2.547160 0.000000 13 N 5.896523 4.469080 0.000000 14 O 1.359025 2.723171 6.801854 0.000000 15 O 1.211245 3.683609 6.433269 2.247440 0.000000 16 H 7.405034 7.731808 5.209730 8.736360 7.037754 17 H 8.727307 8.392267 4.644387 9.987238 8.634243 18 H 4.993377 5.567184 4.422661 6.313976 4.645391 19 H 8.251174 7.242993 2.864845 9.339232 8.498708 20 H 4.588897 2.560412 2.153692 5.174611 5.448062 21 H 2.848377 2.688463 4.226999 3.754170 3.284900 22 H 2.556954 3.392412 4.356726 3.859601 2.474358 23 H 2.102515 2.073301 4.271472 2.960176 2.799876 24 H 2.709885 1.018076 5.258278 2.452219 3.907642 25 H 2.793554 1.020007 4.927630 2.800625 3.896091 26 H 6.711168 5.046098 1.007729 7.521204 7.323937 27 H 1.875442 3.694445 7.658521 0.976325 2.263810 16 17 18 19 20 16 H 0.000000 17 H 2.475769 0.000000 18 H 2.475448 4.307600 0.000000 19 H 4.314795 2.486584 5.021070 0.000000 20 H 6.703018 6.650255 5.168118 5.017939 0.000000 21 H 5.767868 6.900091 3.481836 6.414706 3.405096 22 H 4.887477 6.307610 2.465106 6.186018 3.977298 23 H 6.692950 7.511381 4.599887 6.680039 3.088579 24 H 8.611014 9.264664 6.428272 8.053821 3.264277 25 H 7.991954 8.745977 5.770800 7.666313 3.064193 26 H 5.958252 5.016839 5.393040 2.840609 2.527514 27 H 9.171420 10.591268 6.734510 10.105187 6.115092 21 22 23 24 25 21 H 0.000000 22 H 1.749210 0.000000 23 H 3.046045 2.523360 0.000000 24 H 3.617202 4.154376 2.385768 0.000000 25 H 2.477332 3.624275 2.927684 1.624396 0.000000 26 H 5.111912 5.334157 4.993630 5.748967 5.515200 27 H 4.420843 4.352431 3.702973 3.403006 3.720550 26 27 26 H 0.000000 27 H 8.412644 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.310516 -1.857961 0.111104 2 6 0 4.249480 -0.840791 -0.157253 3 6 0 1.961113 -1.566037 0.266487 4 6 0 3.856069 0.487293 -0.276952 5 6 0 0.471154 1.756236 0.038540 6 6 0 -1.060458 -0.275018 0.531575 7 6 0 1.530267 -0.232573 0.152554 8 6 0 2.496494 0.775798 -0.119562 9 6 0 0.244103 0.417185 0.246522 10 6 0 -2.276103 0.299815 -0.218204 11 6 0 -3.420508 -0.729881 -0.215996 12 7 0 -2.616143 1.640771 0.254142 13 7 0 1.818710 1.975412 -0.184916 14 8 0 -4.641248 -0.150821 -0.069604 15 8 0 -3.295317 -1.922356 -0.387594 16 1 0 3.651521 -2.886262 0.197466 17 1 0 5.298807 -1.098918 -0.272944 18 1 0 1.248397 -2.360546 0.473981 19 1 0 4.579637 1.271971 -0.484560 20 1 0 -0.240156 2.568838 0.032588 21 1 0 -1.286061 -0.261266 1.610965 22 1 0 -0.981787 -1.331986 0.261627 23 1 0 -1.994254 0.391112 -1.278889 24 1 0 -3.439281 1.979835 -0.239781 25 1 0 -2.883828 1.594725 1.237319 26 1 0 2.238302 2.875368 -0.356784 27 1 0 -5.289504 -0.875142 -0.160885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4489532 0.2974931 0.2513419 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0640472998 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355666096 A.U. after 15 cycles Convg = 0.3463D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001222694 RMS 0.000304480 Step number 36 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.74D-01 RLast= 6.72D-01 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00045 0.00092 0.00424 0.00601 0.00711 Eigenvalues --- 0.01856 0.01933 0.01951 0.01957 0.01978 Eigenvalues --- 0.01987 0.02009 0.02023 0.02132 0.02424 Eigenvalues --- 0.03407 0.03938 0.04052 0.04246 0.04328 Eigenvalues --- 0.04582 0.05113 0.05564 0.05896 0.06878 Eigenvalues --- 0.10062 0.12778 0.15173 0.15669 0.15961 Eigenvalues --- 0.15980 0.15999 0.16005 0.16102 0.16283 Eigenvalues --- 0.16378 0.18034 0.19998 0.21885 0.22235 Eigenvalues --- 0.22520 0.22745 0.23743 0.24494 0.24825 Eigenvalues --- 0.27039 0.29284 0.30625 0.32705 0.34191 Eigenvalues --- 0.34317 0.34592 0.34641 0.36660 0.38610 Eigenvalues --- 0.40533 0.42295 0.43093 0.43212 0.43862 Eigenvalues --- 0.43949 0.44011 0.44049 0.44057 0.44064 Eigenvalues --- 0.44148 0.44415 0.44589 0.45976 0.52232 Eigenvalues --- 0.53604 0.54051 0.55100 0.67823 0.98284 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.22979 0.39214 0.37807 Cosine: 0.777 > 0.500 Length: 1.881 GDIIS step was calculated using 3 of the last 4 vectors. Maximum step size ( 0.336) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.03686691 RMS(Int)= 0.00164634 Iteration 2 RMS(Cart)= 0.00181454 RMS(Int)= 0.00001686 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00001649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66465 -0.00002 -0.00004 -0.00002 -0.00006 2.66459 R2 2.62546 -0.00000 0.00008 0.00001 0.00008 2.62554 R3 2.05376 -0.00007 -0.00005 -0.00002 -0.00007 2.05369 R4 2.62727 -0.00001 0.00002 0.00003 0.00005 2.62732 R5 2.05373 -0.00007 -0.00004 -0.00002 -0.00006 2.05366 R6 2.65689 -0.00001 -0.00007 -0.00004 -0.00011 2.65678 R7 2.05474 -0.00007 -0.00002 0.00000 -0.00002 2.05471 R8 2.64322 0.00002 0.00002 -0.00003 -0.00001 2.64321 R9 2.05483 -0.00007 -0.00005 -0.00002 -0.00007 2.05476 R10 2.59648 -0.00000 -0.00010 -0.00010 -0.00020 2.59627 R11 2.61430 -0.00004 0.00028 -0.00006 0.00022 2.61452 R12 2.04083 -0.00005 -0.00007 -0.00005 -0.00011 2.04072 R13 2.84231 0.00013 0.00029 -0.00009 0.00020 2.84252 R14 2.90944 0.00060 -0.00290 0.00102 -0.00188 2.90756 R15 2.08399 -0.00002 -0.00038 -0.00006 -0.00044 2.08355 R16 2.06685 0.00029 0.00028 0.00031 0.00058 2.06743 R17 2.68876 -0.00007 -0.00004 -0.00007 -0.00011 2.68865 R18 2.72883 0.00011 0.00026 0.00008 0.00035 2.72918 R19 2.60668 -0.00012 -0.00016 0.00000 -0.00016 2.60652 R20 2.90916 -0.00108 -0.00187 -0.00027 -0.00214 2.90702 R21 2.76243 -0.00008 0.00411 -0.00098 0.00313 2.76556 R22 2.08113 -0.00083 -0.00085 -0.00049 -0.00134 2.07979 R23 2.56818 0.00062 0.00123 -0.00030 0.00094 2.56912 R24 2.28892 -0.00024 -0.00042 0.00009 -0.00034 2.28859 R25 1.92389 0.00027 0.00021 -0.00008 0.00012 1.92401 R26 1.92753 0.00006 0.00012 -0.00015 -0.00004 1.92750 R27 1.90433 -0.00004 -0.00003 -0.00004 -0.00006 1.90427 R28 1.84499 -0.00018 -0.00065 0.00004 -0.00060 1.84438 A1 2.11352 -0.00001 -0.00007 -0.00001 -0.00009 2.11343 A2 2.08141 0.00001 0.00004 0.00002 0.00006 2.08148 A3 2.08825 -0.00000 0.00003 -0.00001 0.00003 2.08828 A4 2.11419 0.00000 0.00005 -0.00001 0.00004 2.11422 A5 2.08504 0.00001 0.00004 -0.00000 0.00004 2.08508 A6 2.08396 -0.00001 -0.00009 0.00001 -0.00008 2.08389 A7 2.08043 -0.00000 -0.00002 0.00000 -0.00002 2.08041 A8 2.09954 -0.00003 0.00000 -0.00003 -0.00003 2.09951 A9 2.10322 0.00004 0.00001 0.00003 0.00005 2.10326 A10 2.05149 0.00000 0.00005 -0.00000 0.00004 2.05153 A11 2.11470 -0.00001 -0.00011 0.00002 -0.00008 2.11462 A12 2.11699 0.00001 0.00006 -0.00002 0.00004 2.11703 A13 1.91751 -0.00010 0.00005 -0.00006 -0.00001 1.91750 A14 2.24630 0.00002 0.00038 0.00030 0.00068 2.24699 A15 2.11936 0.00008 -0.00043 -0.00024 -0.00067 2.11869 A16 2.00503 0.00012 -0.00059 0.00049 -0.00010 2.00493 A17 1.93606 0.00010 0.00157 -0.00023 0.00133 1.93739 A18 1.91302 -0.00032 -0.00071 -0.00051 -0.00122 1.91180 A19 1.88649 -0.00020 0.00045 -0.00004 0.00041 1.88690 A20 1.87278 0.00020 0.00230 -0.00035 0.00195 1.87472 A21 1.84247 0.00011 -0.00324 0.00066 -0.00257 1.83989 A22 2.07095 0.00002 0.00014 0.00002 0.00015 2.07110 A23 2.33842 0.00003 -0.00023 0.00005 -0.00018 2.33824 A24 1.87381 -0.00005 0.00010 -0.00007 0.00003 1.87384 A25 2.13580 -0.00001 -0.00013 0.00001 -0.00013 2.13567 A26 2.28056 0.00001 0.00015 -0.00001 0.00014 2.28070 A27 1.86682 -0.00000 -0.00001 -0.00000 -0.00001 1.86681 A28 2.24021 -0.00001 0.00069 0.00017 0.00086 2.24107 A29 1.85614 0.00003 -0.00014 0.00007 -0.00007 1.85606 A30 2.18680 -0.00002 -0.00054 -0.00024 -0.00078 2.18601 A31 1.91403 0.00059 0.00472 -0.00152 0.00328 1.91731 A32 1.94852 0.00004 -0.00113 -0.00013 -0.00126 1.94726 A33 1.87331 -0.00011 0.00619 -0.00051 0.00574 1.87905 A34 2.02660 -0.00113 -0.01402 0.00016 -0.01387 2.01273 A35 1.82046 0.00023 0.00774 0.00065 0.00848 1.82894 A36 1.86994 0.00045 -0.00183 0.00146 -0.00040 1.86954 A37 1.96373 0.00003 -0.00767 0.00212 -0.00553 1.95820 A38 2.19133 -0.00119 0.00792 -0.00287 0.00507 2.19640 A39 2.12655 0.00122 0.00025 0.00095 0.00122 2.12777 A40 1.91433 0.00013 -0.00027 0.00013 -0.00014 1.91420 A41 1.90826 0.00001 -0.00005 -0.00001 -0.00006 1.90820 A42 1.84469 0.00001 0.00361 -0.00028 0.00332 1.84802 A43 1.91048 0.00012 0.00001 0.00006 0.00007 1.91055 A44 2.18293 -0.00010 -0.00017 -0.00005 -0.00023 2.18270 A45 2.18971 -0.00002 0.00019 0.00003 0.00022 2.18992 A46 1.84444 0.00002 0.00204 -0.00041 0.00162 1.84606 D1 -0.00148 0.00000 0.00033 -0.00016 0.00017 -0.00130 D2 3.14050 0.00001 0.00009 0.00003 0.00012 3.14062 D3 3.14042 0.00001 0.00065 -0.00015 0.00050 3.14092 D4 -0.00079 0.00001 0.00041 0.00004 0.00045 -0.00034 D5 0.00055 0.00001 0.00007 0.00021 0.00028 0.00083 D6 -3.14070 0.00001 0.00055 -0.00008 0.00047 -3.14023 D7 -3.14134 0.00001 -0.00025 0.00020 -0.00005 -3.14140 D8 0.00059 0.00001 0.00023 -0.00009 0.00014 0.00073 D9 0.00150 0.00000 -0.00025 0.00007 -0.00018 0.00131 D10 -3.14085 0.00001 -0.00031 0.00013 -0.00018 -3.14104 D11 -3.14048 -0.00000 -0.00001 -0.00012 -0.00013 -3.14060 D12 0.00036 0.00000 -0.00007 -0.00006 -0.00012 0.00023 D13 0.00025 -0.00002 -0.00052 -0.00017 -0.00069 -0.00044 D14 3.13673 -0.00000 0.00040 -0.00038 0.00002 3.13675 D15 3.14151 -0.00002 -0.00100 0.00012 -0.00088 3.14062 D16 -0.00520 -0.00000 -0.00008 -0.00009 -0.00017 -0.00537 D17 -0.00069 -0.00001 -0.00022 -0.00004 -0.00026 -0.00094 D18 -3.13818 0.00001 -0.00083 -0.00003 -0.00086 -3.13904 D19 -3.14152 -0.00002 -0.00016 -0.00010 -0.00026 3.14141 D20 0.00418 0.00000 -0.00077 -0.00009 -0.00086 0.00332 D21 3.13665 0.00002 0.00117 -0.00025 0.00092 3.13757 D22 0.00492 0.00004 0.00019 -0.00034 -0.00016 0.00477 D23 -0.00782 -0.00006 0.00328 -0.00031 0.00298 -0.00484 D24 -3.13955 -0.00004 0.00230 -0.00040 0.00190 -3.13765 D25 -0.00483 -0.00004 0.00007 0.00051 0.00058 -0.00426 D26 -3.13385 -0.00011 -0.00328 -0.00265 -0.00594 -3.13978 D27 3.13939 0.00003 -0.00186 0.00056 -0.00131 3.13809 D28 0.01038 -0.00003 -0.00521 -0.00260 -0.00782 0.00256 D29 0.64574 -0.00014 -0.02142 -0.00139 -0.02281 0.62293 D30 -2.50745 -0.00016 -0.02026 -0.00128 -0.02154 -2.52899 D31 -1.49997 -0.00004 -0.02284 -0.00152 -0.02435 -1.52432 D32 1.63003 -0.00007 -0.02167 -0.00141 -0.02308 1.60695 D33 2.75548 -0.00004 -0.01937 -0.00189 -0.02126 2.73422 D34 -0.39771 -0.00006 -0.01821 -0.00178 -0.01999 -0.41770 D35 2.82296 0.00046 0.01708 0.00146 0.01851 2.84147 D36 -1.18881 -0.00054 0.00128 0.00032 0.00162 -1.18719 D37 0.85544 -0.00005 0.00219 0.00171 0.00392 0.85936 D38 -1.28818 0.00051 0.01907 0.00147 0.02051 -1.26767 D39 0.98324 -0.00048 0.00327 0.00034 0.00362 0.98686 D40 3.02748 0.00001 0.00419 0.00172 0.00593 3.03340 D41 0.69131 0.00064 0.01667 0.00205 0.01869 0.71000 D42 2.96273 -0.00036 0.00088 0.00091 0.00180 2.96453 D43 -1.27622 0.00014 0.00179 0.00230 0.00410 -1.27211 D44 -0.00018 0.00002 0.00061 0.00009 0.00070 0.00051 D45 3.13815 0.00001 0.00110 0.00008 0.00118 3.13933 D46 -3.13792 0.00001 -0.00008 0.00024 0.00016 -3.13776 D47 0.00042 -0.00001 0.00040 0.00024 0.00064 0.00106 D48 -3.14015 -0.00004 -0.00121 0.00025 -0.00096 -3.14111 D49 0.01092 -0.00002 -0.00216 0.00016 -0.00200 0.00892 D50 -0.00326 -0.00002 -0.00036 0.00006 -0.00030 -0.00356 D51 -3.13537 0.00000 -0.00132 -0.00003 -0.00135 -3.13672 D52 3.14058 0.00001 0.00024 -0.00046 -0.00022 3.14036 D53 -0.01365 0.00008 0.00361 0.00272 0.00632 -0.00733 D54 0.00261 0.00003 -0.00030 -0.00045 -0.00075 0.00186 D55 3.13156 0.00010 0.00307 0.00272 0.00579 3.13735 D56 2.48119 -0.00071 0.14201 -0.02450 0.11755 2.59874 D57 -0.72019 0.00043 0.15492 -0.02074 0.13419 -0.58600 D58 0.25260 -0.00036 0.15085 -0.02310 0.12778 0.38038 D59 -2.94879 0.00078 0.16376 -0.01934 0.14442 -2.80436 D60 -1.80037 -0.00046 0.15553 -0.02544 0.13006 -1.67031 D61 1.28142 0.00069 0.16844 -0.02168 0.14671 1.42813 D62 -3.11100 0.00003 0.00417 0.00069 0.00489 -3.10610 D63 -1.09575 0.00011 0.00832 0.00042 0.00877 -1.08698 D64 -0.89954 -0.00008 -0.00198 -0.00143 -0.00342 -0.90295 D65 1.11571 0.00001 0.00217 -0.00170 0.00046 1.11617 D66 1.12591 -0.00014 -0.00158 0.00050 -0.00111 1.12480 D67 3.14116 -0.00005 0.00257 0.00023 0.00277 -3.13926 D68 3.05651 0.00118 0.01834 0.00458 0.02296 3.07947 D69 -0.02782 0.00017 0.00582 0.00113 0.00690 -0.02091 Item Value Threshold Converged? Maximum Force 0.001223 0.002500 YES RMS Force 0.000304 0.001667 YES Maximum Displacement 0.242431 0.010000 NO RMS Displacement 0.036727 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410039 0.000000 3 C 1.389378 2.437602 0.000000 4 C 2.438961 1.390318 2.846404 0.000000 5 C 4.596761 4.589045 3.648122 3.628798 0.000000 6 C 4.666967 5.383670 3.295596 5.040304 2.591856 7 C 2.410970 2.803446 1.405907 2.472108 2.256124 8 C 2.766424 2.384946 2.433084 1.398725 2.255796 9 C 3.820790 4.217737 2.623315 3.650466 1.373889 10 C 6.006660 6.631460 4.663445 6.138992 3.113767 11 C 6.855308 7.689755 5.488391 7.390653 4.619969 12 N 6.884176 7.311667 5.588996 6.594560 3.093076 13 N 4.124063 3.720271 3.572820 2.524638 1.383546 14 O 8.163710 8.934956 6.792075 8.529403 5.448645 15 O 6.648534 7.652328 5.324133 7.571196 5.280122 16 H 1.086768 2.160379 2.146004 3.412894 5.629633 17 H 2.162591 1.086751 3.413077 2.144144 5.617431 18 H 2.153289 3.422597 1.087307 3.933635 4.211905 19 H 3.429514 2.163252 3.933736 1.087332 4.170066 20 H 5.675415 5.640649 4.690178 4.604948 1.079902 21 H 5.075310 5.828170 3.731705 5.522875 3.113502 22 H 4.330887 5.272957 2.956785 5.196938 3.417359 23 H 5.954968 6.485768 4.702202 5.952945 3.103514 24 H 7.779598 8.196278 6.486304 7.450427 3.922252 25 H 7.164509 7.650218 5.850752 6.982879 3.561673 26 H 4.875899 4.230389 4.493442 2.885758 2.128702 27 H 8.693317 9.561978 7.329207 9.258812 6.329090 6 7 8 9 10 6 C 0.000000 7 C 2.618374 0.000000 8 C 3.765624 1.422772 0.000000 9 C 1.504194 1.444217 2.310078 0.000000 10 C 1.538613 3.865612 4.799179 2.564549 0.000000 11 C 2.518227 5.001996 6.115194 3.871002 1.538329 12 N 2.482877 4.550280 5.197203 3.108832 1.463472 13 N 3.724241 2.252047 1.379313 2.256899 4.421719 14 O 3.664182 6.193560 7.201597 4.939917 2.407266 15 O 2.892041 5.151777 6.411487 4.285290 2.452560 16 H 5.396503 3.397563 3.853024 4.746180 6.752775 17 H 6.462066 3.890019 3.375038 5.302732 7.710275 18 H 3.110610 2.170457 3.427329 2.962386 4.479882 19 H 5.935955 3.459370 2.172290 4.479182 6.931851 20 H 3.003042 3.316203 3.275067 2.216030 3.048166 21 H 1.102569 3.163389 4.284290 2.160364 2.153533 22 H 1.094038 2.745996 4.084661 2.135472 2.138170 23 H 2.146184 3.872610 4.666273 2.714662 1.100578 24 H 3.366639 5.457262 6.060037 4.030089 2.044925 25 H 2.700760 4.886528 5.597320 3.477353 2.042160 26 H 4.647501 3.227912 2.128654 3.222249 5.194126 27 H 4.348446 6.876110 7.967257 5.707127 3.232278 11 12 13 14 15 11 C 0.000000 12 N 2.536514 0.000000 13 N 5.896879 4.466290 0.000000 14 O 1.359520 2.722676 6.792082 0.000000 15 O 1.211068 3.663511 6.443490 2.248487 0.000000 16 H 7.431218 7.732608 5.209694 8.772345 7.063025 17 H 8.747404 8.392114 4.644330 10.004352 8.664784 18 H 5.017950 5.567870 4.422502 6.357644 4.654760 19 H 8.261652 7.241671 2.864943 9.337692 8.524501 20 H 4.575885 2.555309 2.153350 5.153996 5.439681 21 H 2.839851 2.689100 4.232525 3.819695 3.196849 22 H 2.568489 3.393886 4.354525 3.893531 2.457387 23 H 2.107643 2.073914 4.272177 2.902652 2.862202 24 H 2.696993 1.018142 5.256823 2.414676 3.904040 25 H 2.780548 1.019988 4.920018 2.852830 3.836727 26 H 6.707863 5.042472 1.007695 7.502066 7.334778 27 H 1.876746 3.688030 7.653100 0.976005 2.266823 16 17 18 19 20 16 H 0.000000 17 H 2.475800 0.000000 18 H 2.475462 4.307564 0.000000 19 H 4.314723 2.486425 5.020962 0.000000 20 H 6.703030 6.650030 5.168202 5.017686 0.000000 21 H 5.748105 6.887734 3.459450 6.411654 3.422317 22 H 4.892299 6.309673 2.472484 6.185581 3.974058 23 H 6.723990 7.536027 4.628987 6.693511 3.068493 24 H 8.619331 9.271308 6.435035 8.056970 3.254780 25 H 7.975025 8.730011 5.755775 7.654026 3.066630 26 H 5.958369 5.017001 5.392933 2.840970 2.526769 27 H 9.212116 10.615320 6.778352 10.110705 6.096289 21 22 23 24 25 21 H 0.000000 22 H 1.747560 0.000000 23 H 3.048029 2.526839 0.000000 24 H 3.616236 4.156056 2.386045 0.000000 25 H 2.473364 3.623092 2.928012 1.626477 0.000000 26 H 5.120760 5.330949 4.988414 5.745345 5.509568 27 H 4.459448 4.381678 3.670927 3.373594 3.742997 26 27 26 H 0.000000 27 H 8.399055 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.324750 -1.851813 0.090073 2 6 0 4.258744 -0.826894 -0.165671 3 6 0 1.973338 -1.568752 0.244777 4 6 0 3.858377 0.500196 -0.273004 5 6 0 0.465607 1.747298 0.046404 6 6 0 -1.055880 -0.298619 0.512260 7 6 0 1.535530 -0.236664 0.142614 8 6 0 2.496849 0.779737 -0.116378 9 6 0 0.245333 0.405013 0.239592 10 6 0 -2.276890 0.295456 -0.211301 11 6 0 -3.430164 -0.722588 -0.211958 12 7 0 -2.614227 1.623054 0.303907 13 7 0 1.812730 1.976213 -0.170518 14 8 0 -4.648096 -0.118974 -0.187700 15 8 0 -3.313407 -1.926433 -0.273675 16 1 0 3.671177 -2.878979 0.167424 17 1 0 5.309740 -1.078040 -0.281263 18 1 0 1.264513 -2.369093 0.442910 19 1 0 4.578225 1.290779 -0.470717 20 1 0 -0.249340 2.556641 0.048313 21 1 0 -1.274694 -0.320132 1.592684 22 1 0 -0.974943 -1.347227 0.210949 23 1 0 -2.009589 0.417888 -1.271882 24 1 0 -3.444093 1.974045 -0.170162 25 1 0 -2.866184 1.548762 1.289490 26 1 0 2.226983 2.879720 -0.336404 27 1 0 -5.302865 -0.840198 -0.248525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4593466 0.2965157 0.2507118 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0535839579 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355741675 A.U. after 13 cycles Convg = 0.3669D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000524704 RMS 0.000093004 Step number 37 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.14D-01 RLast= 3.36D-01 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00052 0.00100 0.00428 0.00601 0.00711 Eigenvalues --- 0.01856 0.01933 0.01952 0.01958 0.01979 Eigenvalues --- 0.01987 0.02010 0.02018 0.02133 0.02408 Eigenvalues --- 0.03377 0.03751 0.04098 0.04199 0.04336 Eigenvalues --- 0.04581 0.05012 0.05514 0.05890 0.06910 Eigenvalues --- 0.10090 0.12778 0.15234 0.15682 0.15962 Eigenvalues --- 0.15980 0.15999 0.16005 0.16105 0.16288 Eigenvalues --- 0.16398 0.18140 0.19898 0.21882 0.22254 Eigenvalues --- 0.22558 0.22746 0.23633 0.24475 0.24832 Eigenvalues --- 0.27136 0.29367 0.31008 0.32813 0.34173 Eigenvalues --- 0.34229 0.34623 0.34882 0.36661 0.38615 Eigenvalues --- 0.40532 0.42307 0.43110 0.43220 0.43870 Eigenvalues --- 0.43962 0.44015 0.44042 0.44060 0.44077 Eigenvalues --- 0.44154 0.44436 0.44587 0.45948 0.52232 Eigenvalues --- 0.53389 0.53614 0.55123 0.67821 0.98295 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.08384 -0.11119 0.24632 -0.21897 Cosine: 0.840 > 0.500 Length: 1.233 GDIIS step was calculated using 4 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03244211 RMS(Int)= 0.00097325 Iteration 2 RMS(Cart)= 0.00134973 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66459 -0.00001 0.00000 -0.00009 -0.00008 2.66450 R2 2.62554 0.00001 -0.00001 0.00010 0.00009 2.62563 R3 2.05369 -0.00004 0.00003 -0.00014 -0.00011 2.05358 R4 2.62732 -0.00000 -0.00002 0.00012 0.00009 2.62741 R5 2.05366 -0.00004 0.00003 -0.00011 -0.00008 2.05358 R6 2.65678 0.00001 -0.00002 -0.00029 -0.00030 2.65647 R7 2.05471 -0.00005 0.00004 -0.00009 -0.00006 2.05465 R8 2.64321 0.00003 0.00000 0.00001 0.00001 2.64322 R9 2.05476 -0.00004 0.00004 -0.00014 -0.00011 2.05465 R10 2.59627 0.00007 -0.00003 -0.00046 -0.00049 2.59578 R11 2.61452 -0.00001 0.00011 0.00030 0.00041 2.61493 R12 2.04072 0.00000 -0.00004 -0.00021 -0.00026 2.04046 R13 2.84252 0.00007 0.00011 -0.00027 -0.00015 2.84236 R14 2.90756 0.00018 0.00031 0.00221 0.00252 2.91007 R15 2.08355 0.00005 0.00007 0.00025 0.00032 2.08387 R16 2.06743 0.00003 -0.00007 0.00042 0.00035 2.06778 R17 2.68865 -0.00003 0.00004 -0.00033 -0.00029 2.68836 R18 2.72918 0.00001 0.00013 0.00064 0.00077 2.72994 R19 2.60652 -0.00007 0.00003 -0.00018 -0.00015 2.60637 R20 2.90702 -0.00013 -0.00007 0.00032 0.00025 2.90727 R21 2.76556 0.00007 -0.00046 -0.00282 -0.00329 2.76228 R22 2.07979 -0.00027 0.00013 -0.00099 -0.00085 2.07894 R23 2.56912 0.00036 -0.00038 -0.00047 -0.00085 2.56827 R24 2.28859 -0.00006 0.00004 -0.00003 0.00002 2.28861 R25 1.92401 0.00010 -0.00001 -0.00032 -0.00034 1.92367 R26 1.92750 0.00002 -0.00006 -0.00060 -0.00065 1.92685 R27 1.90427 -0.00002 0.00003 -0.00012 -0.00010 1.90417 R28 1.84438 0.00000 -0.00010 -0.00054 -0.00064 1.84374 A1 2.11343 -0.00000 0.00000 -0.00019 -0.00019 2.11325 A2 2.08148 0.00001 -0.00002 0.00013 0.00011 2.08158 A3 2.08828 -0.00000 0.00002 0.00006 0.00008 2.08835 A4 2.11422 0.00000 -0.00000 0.00014 0.00014 2.11436 A5 2.08508 0.00000 0.00000 0.00002 0.00002 2.08510 A6 2.08389 -0.00000 -0.00000 -0.00015 -0.00016 2.08373 A7 2.08041 -0.00000 0.00001 -0.00013 -0.00012 2.08029 A8 2.09951 -0.00002 0.00002 0.00008 0.00010 2.09962 A9 2.10326 0.00002 -0.00003 0.00005 0.00002 2.10328 A10 2.05153 0.00000 0.00000 0.00002 0.00003 2.05156 A11 2.11462 -0.00001 -0.00001 -0.00012 -0.00013 2.11449 A12 2.11703 0.00000 0.00000 0.00010 0.00010 2.11713 A13 1.91750 -0.00008 0.00009 -0.00026 -0.00016 1.91734 A14 2.24699 -0.00009 0.00032 0.00131 0.00163 2.24862 A15 2.11869 0.00017 -0.00042 -0.00105 -0.00147 2.11722 A16 2.00493 0.00014 -0.00001 0.00120 0.00119 2.00613 A17 1.93739 0.00004 0.00022 -0.00032 -0.00010 1.93729 A18 1.91180 -0.00013 -0.00007 -0.00099 -0.00106 1.91074 A19 1.88690 -0.00015 0.00012 -0.00132 -0.00120 1.88570 A20 1.87472 0.00001 -0.00032 -0.00008 -0.00040 1.87432 A21 1.83989 0.00009 0.00006 0.00156 0.00162 1.84151 A22 2.07110 0.00001 -0.00001 0.00049 0.00048 2.07158 A23 2.33824 -0.00001 -0.00003 -0.00038 -0.00041 2.33783 A24 1.87384 -0.00000 0.00004 -0.00011 -0.00007 1.87377 A25 2.13567 -0.00001 -0.00000 -0.00034 -0.00034 2.13533 A26 2.28070 0.00002 -0.00000 0.00037 0.00036 2.28106 A27 1.86681 -0.00001 0.00001 -0.00003 -0.00002 1.86679 A28 2.24107 0.00006 0.00006 0.00159 0.00165 2.24272 A29 1.85606 0.00002 -0.00008 0.00014 0.00006 1.85612 A30 2.18601 -0.00008 0.00003 -0.00171 -0.00169 2.18433 A31 1.91731 0.00008 -0.00088 -0.00337 -0.00429 1.91302 A32 1.94726 -0.00006 0.00024 -0.00130 -0.00106 1.94619 A33 1.87905 0.00000 -0.00095 -0.00108 -0.00205 1.87699 A34 2.01273 -0.00013 0.00143 0.00300 0.00442 2.01715 A35 1.82894 0.00002 -0.00047 0.00023 -0.00030 1.82864 A36 1.86954 0.00009 0.00056 0.00258 0.00315 1.87269 A37 1.95820 0.00027 0.00064 0.00450 0.00512 1.96332 A38 2.19640 -0.00052 -0.00034 -0.00578 -0.00615 2.19025 A39 2.12777 0.00027 -0.00029 0.00150 0.00119 2.12896 A40 1.91420 0.00012 0.00032 0.00132 0.00163 1.91583 A41 1.90820 -0.00006 0.00056 -0.00027 0.00029 1.90849 A42 1.84802 -0.00005 0.00011 -0.00062 -0.00051 1.84751 A43 1.91055 0.00008 -0.00006 0.00026 0.00020 1.91074 A44 2.18270 -0.00005 0.00002 -0.00056 -0.00056 2.18214 A45 2.18992 -0.00002 0.00005 0.00034 0.00038 2.19030 A46 1.84606 -0.00004 0.00003 -0.00104 -0.00102 1.84504 D1 -0.00130 -0.00000 0.00024 -0.00027 -0.00003 -0.00133 D2 3.14062 0.00000 -0.00004 0.00023 0.00019 3.14081 D3 3.14092 0.00000 0.00022 -0.00008 0.00015 3.14107 D4 -0.00034 0.00001 -0.00006 0.00043 0.00037 0.00002 D5 0.00083 0.00001 -0.00011 0.00065 0.00054 0.00137 D6 -3.14023 0.00001 -0.00011 -0.00007 -0.00018 -3.14041 D7 -3.14140 0.00000 -0.00009 0.00045 0.00036 -3.14104 D8 0.00073 0.00001 -0.00009 -0.00026 -0.00035 0.00037 D9 0.00131 0.00000 -0.00018 0.00019 0.00001 0.00132 D10 -3.14104 0.00001 -0.00030 0.00036 0.00006 -3.14098 D11 -3.14060 -0.00000 0.00010 -0.00032 -0.00021 -3.14082 D12 0.00023 0.00000 -0.00002 -0.00015 -0.00016 0.00007 D13 -0.00044 -0.00001 -0.00007 -0.00093 -0.00099 -0.00143 D14 3.13675 -0.00000 0.00003 -0.00001 0.00002 3.13678 D15 3.14062 -0.00002 -0.00007 -0.00021 -0.00028 3.14034 D16 -0.00537 -0.00000 0.00003 0.00071 0.00074 -0.00463 D17 -0.00094 -0.00001 -0.00000 -0.00050 -0.00050 -0.00144 D18 -3.13904 0.00001 -0.00055 -0.00043 -0.00098 -3.14002 D19 3.14141 -0.00001 0.00012 -0.00067 -0.00055 3.14086 D20 0.00332 0.00000 -0.00043 -0.00060 -0.00103 0.00229 D21 3.13757 -0.00001 -0.00018 0.00288 0.00271 3.14028 D22 0.00477 0.00002 -0.00037 0.00029 -0.00008 0.00469 D23 -0.00484 -0.00005 0.00056 0.00354 0.00410 -0.00074 D24 -3.13765 -0.00002 0.00036 0.00096 0.00132 -3.13633 D25 -0.00426 -0.00003 0.00070 -0.00022 0.00048 -0.00378 D26 -3.13978 -0.00007 -0.00247 -0.00547 -0.00794 3.13546 D27 3.13809 0.00001 0.00003 -0.00083 -0.00080 3.13729 D28 0.00256 -0.00003 -0.00314 -0.00608 -0.00922 -0.00666 D29 0.62293 -0.00005 -0.00430 -0.02591 -0.03020 0.59273 D30 -2.52899 -0.00008 -0.00406 -0.02286 -0.02692 -2.55590 D31 -1.52432 0.00001 -0.00462 -0.02480 -0.02942 -1.55373 D32 1.60695 -0.00002 -0.00438 -0.02175 -0.02614 1.58082 D33 2.73422 -0.00004 -0.00477 -0.02592 -0.03069 2.70352 D34 -0.41770 -0.00007 -0.00454 -0.02287 -0.02741 -0.44511 D35 2.84147 0.00004 0.00154 0.00283 0.00438 2.84585 D36 -1.18719 -0.00011 0.00291 0.00309 0.00599 -1.18120 D37 0.85936 -0.00003 0.00315 0.00483 0.00797 0.86733 D38 -1.26767 0.00007 0.00191 0.00224 0.00416 -1.26351 D39 0.98686 -0.00008 0.00328 0.00249 0.00577 0.99263 D40 3.03340 0.00000 0.00352 0.00424 0.00775 3.04115 D41 0.71000 0.00010 0.00188 0.00336 0.00525 0.71525 D42 2.96453 -0.00005 0.00325 0.00362 0.00687 2.97139 D43 -1.27211 0.00003 0.00349 0.00537 0.00885 -1.26327 D44 0.00051 0.00001 0.00013 0.00088 0.00100 0.00152 D45 3.13933 -0.00000 0.00056 0.00082 0.00138 3.14072 D46 -3.13776 0.00000 0.00005 0.00019 0.00024 -3.13752 D47 0.00106 -0.00001 0.00049 0.00013 0.00062 0.00168 D48 -3.14111 -0.00002 -0.00017 -0.00110 -0.00127 3.14081 D49 0.00892 0.00001 -0.00036 -0.00360 -0.00396 0.00496 D50 -0.00356 -0.00001 -0.00007 -0.00026 -0.00033 -0.00389 D51 -3.13672 0.00002 -0.00026 -0.00276 -0.00302 -3.13974 D52 3.14036 0.00001 -0.00024 -0.00002 -0.00026 3.14011 D53 -0.00733 0.00005 0.00295 0.00526 0.00821 0.00088 D54 0.00186 0.00002 -0.00073 0.00005 -0.00068 0.00118 D55 3.13735 0.00007 0.00246 0.00532 0.00779 -3.13804 D56 2.59874 -0.00022 -0.02221 -0.05251 -0.07474 2.52400 D57 -0.58600 0.00005 -0.02355 -0.04655 -0.07012 -0.65613 D58 0.38038 -0.00011 -0.02290 -0.05023 -0.07314 0.30724 D59 -2.80436 0.00016 -0.02425 -0.04427 -0.06852 -2.87289 D60 -1.67031 -0.00017 -0.02407 -0.05521 -0.07925 -1.74956 D61 1.42813 0.00010 -0.02541 -0.04925 -0.07464 1.35349 D62 -3.10610 0.00002 0.00006 0.00375 0.00380 -3.10231 D63 -1.08698 0.00000 0.00069 0.00359 0.00426 -1.08272 D64 -0.90295 -0.00002 0.00016 0.00044 0.00061 -0.90235 D65 1.11617 -0.00004 0.00080 0.00028 0.00108 1.11725 D66 1.12480 -0.00001 0.00073 0.00421 0.00496 1.12976 D67 -3.13926 -0.00002 0.00137 0.00404 0.00543 -3.13384 D68 3.07947 0.00034 -0.00101 0.01155 0.01053 3.09000 D69 -0.02091 0.00010 0.00023 0.00607 0.00631 -0.01460 Item Value Threshold Converged? Maximum Force 0.000525 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.198020 0.010000 NO RMS Displacement 0.032403 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409994 0.000000 3 C 1.389426 2.437476 0.000000 4 C 2.439061 1.390367 2.846354 0.000000 5 C 4.596953 4.589262 3.648038 3.629140 0.000000 6 C 4.664971 5.382062 3.293425 5.039419 2.592582 7 C 2.410786 2.803018 1.405745 2.471747 2.256295 8 C 2.766658 2.385015 2.433161 1.398731 2.256063 9 C 3.820931 4.217766 2.623314 3.650564 1.373630 10 C 6.019306 6.641899 4.675483 6.146195 3.109186 11 C 6.865813 7.698095 5.497843 7.395756 4.614921 12 N 6.882875 7.310266 5.587294 6.593028 3.089464 13 N 4.124162 3.720360 3.572660 2.524781 1.383761 14 O 8.166484 8.941278 6.790743 8.536621 5.446231 15 O 6.660993 7.657710 5.338298 7.570238 5.270958 16 H 1.086707 2.160356 2.146045 3.412959 5.629725 17 H 2.162528 1.086710 3.412967 2.144058 5.617603 18 H 2.153369 3.422514 1.087276 3.933556 4.211487 19 H 3.429478 2.163173 3.933630 1.087276 4.170627 20 H 5.675538 5.640403 4.690345 4.604544 1.079766 21 H 5.054118 5.812830 3.709698 5.514904 3.124780 22 H 4.336022 5.275333 2.963111 5.196984 3.413048 23 H 5.982518 6.508968 4.727954 5.968943 3.093512 24 H 7.786808 8.202590 6.492266 7.454735 3.917756 25 H 7.146500 7.633693 5.833664 6.969613 3.559135 26 H 4.876304 4.230922 4.493438 2.886330 2.128557 27 H 8.694357 9.566261 7.326294 9.263714 6.324782 6 7 8 9 10 6 C 0.000000 7 C 2.617515 0.000000 8 C 3.765158 1.422620 0.000000 9 C 1.504113 1.444622 2.310223 0.000000 10 C 1.539945 3.873688 4.804374 2.566587 0.000000 11 C 2.515625 5.007104 6.118153 3.870489 1.538463 12 N 2.481674 4.548490 5.195277 3.105739 1.461733 13 N 3.724477 2.251845 1.379234 2.256736 4.421254 14 O 3.644523 6.192933 7.205795 4.933464 2.411127 15 O 2.901466 5.157061 6.409311 4.286097 2.448895 16 H 5.394171 3.397361 3.853197 4.746245 6.766962 17 H 6.460377 3.889552 3.374998 5.302714 7.721203 18 H 3.107715 2.170296 3.427293 2.962108 4.493217 19 H 5.935438 3.459054 2.172308 4.479362 6.937655 20 H 3.005899 3.316538 3.274714 2.216523 3.038480 21 H 1.102737 3.152435 4.280103 2.160349 2.153920 22 H 1.094223 2.748396 4.083984 2.134769 2.139166 23 H 2.145470 3.889316 4.677569 2.718247 1.100126 24 H 3.366478 5.460885 6.062560 4.029476 2.044377 25 H 2.697173 4.873529 5.586104 3.468918 2.040572 26 H 4.647735 3.227739 2.128739 3.221887 5.190525 27 H 4.329035 6.873659 7.969184 5.699340 3.234378 11 12 13 14 15 11 C 0.000000 12 N 2.538716 0.000000 13 N 5.895076 4.463816 0.000000 14 O 1.359070 2.718736 6.795811 0.000000 15 O 1.211078 3.670099 6.434420 2.248835 0.000000 16 H 7.443745 7.731421 5.209729 8.774612 7.080086 17 H 8.756504 8.390817 4.644359 10.012327 8.670290 18 H 5.029162 5.565951 4.422138 6.351739 4.677560 19 H 8.265626 7.240362 2.865324 9.347256 8.519979 20 H 4.567819 2.552458 2.152560 5.151373 5.427241 21 H 2.833677 2.689653 4.238248 3.770370 3.224006 22 H 2.566277 3.393072 4.350967 3.879472 2.463189 23 H 2.107205 2.074419 4.271097 2.941718 2.830680 24 H 2.701363 1.017965 5.255618 2.431772 3.905024 25 H 2.784079 1.019644 4.914147 2.818797 3.862458 26 H 6.703336 5.039491 1.007644 7.506845 7.320655 27 H 1.875421 3.686087 7.654408 0.975667 2.266477 16 17 18 19 20 16 H 0.000000 17 H 2.475825 0.000000 18 H 2.475636 4.307548 0.000000 19 H 4.314637 2.486158 5.020827 0.000000 20 H 6.703144 6.649641 5.168334 5.017260 0.000000 21 H 5.723180 6.871702 3.431173 6.407116 3.443162 22 H 4.898827 6.312090 2.482664 6.184505 3.969619 23 H 6.754909 7.560426 4.657115 6.706337 3.045492 24 H 8.627636 9.278248 6.441205 8.060764 3.245769 25 H 7.955458 8.712771 5.737629 7.642409 3.074142 26 H 5.958731 5.017529 5.392674 2.841942 2.525092 27 H 9.212860 10.621291 6.771211 10.117787 6.092047 21 22 23 24 25 21 H 0.000000 22 H 1.748919 0.000000 23 H 3.047311 2.522188 0.000000 24 H 3.615564 4.156458 2.390021 0.000000 25 H 2.471066 3.622459 2.927876 1.625747 0.000000 26 H 5.130571 5.325803 4.980718 5.741761 5.506485 27 H 4.412812 4.366185 3.701288 3.388747 3.718624 26 27 26 H 0.000000 27 H 8.401162 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.329602 -1.848627 0.117145 2 6 0 4.262933 -0.823922 -0.141617 3 6 0 1.976475 -1.567138 0.259672 4 6 0 3.860377 0.501231 -0.264246 5 6 0 0.462178 1.743083 0.019832 6 6 0 -1.056785 -0.304856 0.489069 7 6 0 1.536639 -0.237234 0.141271 8 6 0 2.497161 0.779159 -0.119861 9 6 0 0.243839 0.402230 0.223060 10 6 0 -2.282414 0.301812 -0.218897 11 6 0 -3.434013 -0.718322 -0.222408 12 7 0 -2.610752 1.622237 0.315272 13 7 0 1.810572 1.973355 -0.188975 14 8 0 -4.651122 -0.128842 -0.087389 15 8 0 -3.313326 -1.914465 -0.368653 16 1 0 3.677782 -2.874142 0.206715 17 1 0 5.315244 -1.073593 -0.247653 18 1 0 1.267918 -2.367091 0.460146 19 1 0 4.579909 1.291425 -0.464342 20 1 0 -0.253235 2.551777 0.010130 21 1 0 -1.271413 -0.343988 1.570010 22 1 0 -0.977122 -1.348062 0.168603 23 1 0 -2.021219 0.433673 -1.279401 24 1 0 -3.444849 1.981888 -0.144277 25 1 0 -2.851417 1.537011 1.302435 26 1 0 2.222577 2.875709 -0.366053 27 1 0 -5.303284 -0.851801 -0.150181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4635462 0.2961085 0.2506385 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0654055121 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355760838 A.U. after 12 cycles Convg = 0.9842D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000572394 RMS 0.000099748 Step number 38 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.21D-01 RLast= 1.96D-01 DXMaxT set to 4.75D-01 Eigenvalues --- 0.00043 0.00136 0.00450 0.00602 0.00725 Eigenvalues --- 0.01827 0.01934 0.01952 0.01958 0.01978 Eigenvalues --- 0.01986 0.01997 0.02017 0.02133 0.02417 Eigenvalues --- 0.03302 0.03551 0.04113 0.04170 0.04331 Eigenvalues --- 0.04635 0.05000 0.05486 0.05951 0.06866 Eigenvalues --- 0.10098 0.13082 0.15146 0.15719 0.15964 Eigenvalues --- 0.15981 0.16000 0.16005 0.16103 0.16291 Eigenvalues --- 0.16609 0.18038 0.20042 0.21875 0.22275 Eigenvalues --- 0.22614 0.22756 0.23927 0.24613 0.24830 Eigenvalues --- 0.27220 0.29401 0.31163 0.33297 0.33986 Eigenvalues --- 0.34405 0.34619 0.36659 0.37426 0.38619 Eigenvalues --- 0.40539 0.42421 0.43113 0.43210 0.43861 Eigenvalues --- 0.43988 0.44018 0.44036 0.44061 0.44139 Eigenvalues --- 0.44214 0.44555 0.44772 0.46147 0.51395 Eigenvalues --- 0.52414 0.53619 0.55140 0.67796 0.98359 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.122 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96755 0.39279 -0.17230 -0.18804 Cosine: 0.935 > 0.500 Length: 0.952 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01397621 RMS(Int)= 0.00006710 Iteration 2 RMS(Cart)= 0.00011143 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66450 0.00000 -0.00001 0.00006 0.00005 2.66455 R2 2.62563 0.00001 0.00000 -0.00008 -0.00008 2.62555 R3 2.05358 -0.00000 -0.00001 0.00002 0.00000 2.05358 R4 2.62741 -0.00002 0.00002 -0.00015 -0.00013 2.62728 R5 2.05358 -0.00001 -0.00002 -0.00002 -0.00004 2.05354 R6 2.65647 0.00007 0.00000 0.00029 0.00029 2.65676 R7 2.05465 -0.00003 -0.00001 -0.00008 -0.00009 2.05456 R8 2.64322 0.00002 -0.00002 0.00006 0.00004 2.64326 R9 2.05465 -0.00001 -0.00002 -0.00001 -0.00003 2.05463 R10 2.59578 0.00018 -0.00001 0.00059 0.00057 2.59636 R11 2.61493 -0.00006 -0.00008 -0.00038 -0.00046 2.61447 R12 2.04046 0.00008 0.00001 0.00018 0.00019 2.04065 R13 2.84236 0.00006 -0.00008 0.00031 0.00023 2.84259 R14 2.91007 0.00003 0.00025 0.00110 0.00135 2.91142 R15 2.08387 0.00002 -0.00005 -0.00002 -0.00008 2.08379 R16 2.06778 -0.00003 0.00013 -0.00011 0.00002 2.06780 R17 2.68836 0.00005 -0.00003 0.00026 0.00022 2.68859 R18 2.72994 -0.00020 -0.00005 -0.00074 -0.00079 2.72915 R19 2.60637 -0.00005 -0.00000 -0.00001 -0.00002 2.60636 R20 2.90727 -0.00017 -0.00006 -0.00101 -0.00107 2.90620 R21 2.76228 0.00057 -0.00016 0.00185 0.00169 2.76396 R22 2.07894 -0.00010 -0.00020 -0.00065 -0.00086 2.07808 R23 2.56827 0.00038 0.00004 0.00048 0.00052 2.56879 R24 2.28861 0.00010 0.00002 0.00023 0.00026 2.28886 R25 1.92367 0.00026 -0.00002 0.00073 0.00071 1.92438 R26 1.92685 0.00022 -0.00002 0.00054 0.00052 1.92736 R27 1.90417 0.00002 -0.00002 0.00010 0.00008 1.90425 R28 1.84374 0.00039 0.00009 0.00063 0.00072 1.84446 A1 2.11325 0.00002 -0.00000 0.00018 0.00018 2.11342 A2 2.08158 -0.00001 0.00001 -0.00007 -0.00006 2.08153 A3 2.08835 -0.00001 -0.00001 -0.00011 -0.00012 2.08824 A4 2.11436 0.00000 -0.00001 -0.00009 -0.00010 2.11426 A5 2.08510 -0.00000 -0.00000 -0.00002 -0.00002 2.08507 A6 2.08373 0.00000 0.00001 0.00011 0.00012 2.08385 A7 2.08029 -0.00001 0.00000 0.00005 0.00006 2.08035 A8 2.09962 -0.00001 -0.00003 -0.00020 -0.00023 2.09939 A9 2.10328 0.00002 0.00002 0.00015 0.00017 2.10345 A10 2.05156 0.00000 -0.00001 -0.00001 -0.00002 2.05154 A11 2.11449 -0.00000 0.00002 0.00008 0.00010 2.11459 A12 2.11713 -0.00000 -0.00001 -0.00007 -0.00008 2.11705 A13 1.91734 -0.00004 -0.00006 -0.00011 -0.00017 1.91718 A14 2.24862 -0.00027 -0.00007 -0.00219 -0.00226 2.24636 A15 2.11722 0.00031 0.00013 0.00230 0.00242 2.11965 A16 2.00613 0.00011 0.00017 -0.00003 0.00014 2.00627 A17 1.93729 -0.00004 -0.00020 0.00024 0.00004 1.93733 A18 1.91074 -0.00004 -0.00012 -0.00069 -0.00081 1.90993 A19 1.88570 -0.00001 -0.00003 0.00046 0.00043 1.88613 A20 1.87432 -0.00007 -0.00004 -0.00155 -0.00159 1.87274 A21 1.84151 0.00006 0.00024 0.00166 0.00190 1.84341 A22 2.07158 -0.00003 -0.00001 -0.00036 -0.00036 2.07122 A23 2.33783 0.00001 0.00005 0.00032 0.00037 2.33820 A24 1.87377 0.00002 -0.00004 0.00003 -0.00001 1.87376 A25 2.13533 0.00001 0.00002 0.00023 0.00025 2.13558 A26 2.28106 -0.00002 -0.00002 -0.00019 -0.00021 2.28085 A27 1.86679 0.00000 -0.00000 -0.00004 -0.00004 1.86675 A28 2.24272 0.00002 -0.00002 -0.00080 -0.00082 2.24190 A29 1.85612 0.00001 0.00006 0.00007 0.00013 1.85625 A30 2.18433 -0.00002 -0.00004 0.00070 0.00065 2.18498 A31 1.91302 0.00006 -0.00016 -0.00127 -0.00145 1.91157 A32 1.94619 0.00017 -0.00009 0.00056 0.00046 1.94665 A33 1.87699 -0.00004 0.00016 -0.00078 -0.00063 1.87636 A34 2.01715 -0.00028 -0.00042 -0.00073 -0.00115 2.01600 A35 1.82864 0.00008 0.00036 0.00145 0.00180 1.83045 A36 1.87269 0.00002 0.00027 0.00087 0.00115 1.87384 A37 1.96332 -0.00013 0.00055 0.00215 0.00268 1.96600 A38 2.19025 -0.00001 -0.00092 -0.00207 -0.00300 2.18725 A39 2.12896 0.00014 0.00046 0.00007 0.00051 2.12947 A40 1.91583 0.00006 -0.00012 0.00092 0.00080 1.91663 A41 1.90849 0.00006 -0.00023 0.00027 0.00004 1.90852 A42 1.84751 -0.00008 -0.00020 -0.00149 -0.00169 1.84581 A43 1.91074 0.00001 0.00004 0.00005 0.00008 1.91083 A44 2.18214 0.00002 -0.00001 0.00031 0.00029 2.18243 A45 2.19030 -0.00003 -0.00002 -0.00038 -0.00041 2.18989 A46 1.84504 0.00004 -0.00017 -0.00054 -0.00072 1.84432 D1 -0.00133 0.00000 -0.00016 0.00072 0.00056 -0.00077 D2 3.14081 -0.00000 0.00002 0.00014 0.00016 3.14097 D3 3.14107 0.00000 -0.00016 0.00043 0.00027 3.14134 D4 0.00002 0.00000 0.00002 -0.00014 -0.00013 -0.00010 D5 0.00137 -0.00000 0.00011 -0.00033 -0.00022 0.00115 D6 -3.14041 0.00001 0.00001 0.00028 0.00028 -3.14012 D7 -3.14104 -0.00000 0.00011 -0.00004 0.00007 -3.14097 D8 0.00037 0.00001 0.00001 0.00057 0.00057 0.00094 D9 0.00132 -0.00001 0.00010 -0.00073 -0.00063 0.00069 D10 -3.14098 -0.00000 0.00017 -0.00041 -0.00023 -3.14121 D11 -3.14082 -0.00000 -0.00008 -0.00016 -0.00024 -3.14105 D12 0.00007 0.00000 -0.00001 0.00017 0.00016 0.00023 D13 -0.00143 0.00000 0.00000 -0.00001 -0.00001 -0.00144 D14 3.13678 0.00000 -0.00017 -0.00095 -0.00112 3.13566 D15 3.14034 -0.00001 0.00010 -0.00062 -0.00052 3.13983 D16 -0.00463 -0.00001 -0.00007 -0.00156 -0.00163 -0.00626 D17 -0.00144 0.00001 0.00001 0.00039 0.00040 -0.00104 D18 -3.14002 0.00001 0.00025 0.00016 0.00042 -3.13960 D19 3.14086 0.00000 -0.00006 0.00007 0.00000 3.14086 D20 0.00229 0.00000 0.00018 -0.00016 0.00002 0.00231 D21 3.14028 -0.00006 -0.00014 -0.00489 -0.00503 3.13526 D22 0.00469 -0.00001 0.00001 -0.00018 -0.00017 0.00452 D23 -0.00074 -0.00003 -0.00053 -0.00506 -0.00559 -0.00632 D24 -3.13633 0.00002 -0.00038 -0.00035 -0.00073 -3.13706 D25 -0.00378 0.00001 -0.00010 0.00074 0.00065 -0.00313 D26 3.13546 -0.00002 0.00025 -0.00625 -0.00600 3.12946 D27 3.13729 -0.00002 0.00026 0.00089 0.00116 3.13845 D28 -0.00666 -0.00004 0.00061 -0.00609 -0.00549 -0.01214 D29 0.59273 0.00007 0.00249 0.01409 0.01658 0.60931 D30 -2.55590 0.00001 0.00232 0.00855 0.01087 -2.54503 D31 -1.55373 0.00003 0.00257 0.01329 0.01586 -1.53788 D32 1.58082 -0.00003 0.00239 0.00776 0.01015 1.59097 D33 2.70352 0.00001 0.00247 0.01154 0.01400 2.71752 D34 -0.44511 -0.00005 0.00229 0.00600 0.00829 -0.43682 D35 2.84585 0.00009 -0.00047 0.00594 0.00548 2.85133 D36 -1.18120 -0.00010 -0.00124 0.00439 0.00315 -1.17805 D37 0.86733 -0.00001 -0.00087 0.00528 0.00442 0.87174 D38 -1.26351 0.00011 -0.00064 0.00661 0.00598 -1.25754 D39 0.99263 -0.00009 -0.00141 0.00506 0.00365 0.99628 D40 3.04115 0.00001 -0.00103 0.00595 0.00491 3.04607 D41 0.71525 0.00013 -0.00039 0.00800 0.00761 0.72286 D42 2.97139 -0.00006 -0.00116 0.00644 0.00528 2.97667 D43 -1.26327 0.00003 -0.00079 0.00734 0.00654 -1.25672 D44 0.00152 -0.00000 -0.00006 -0.00003 -0.00008 0.00143 D45 3.14072 -0.00000 -0.00025 0.00016 -0.00010 3.14062 D46 -3.13752 -0.00000 0.00007 0.00068 0.00075 -3.13677 D47 0.00168 -0.00000 -0.00013 0.00086 0.00074 0.00241 D48 3.14081 0.00001 0.00023 0.00044 0.00067 3.14148 D49 0.00496 0.00006 0.00037 0.00496 0.00533 0.01029 D50 -0.00389 0.00001 0.00007 -0.00042 -0.00035 -0.00425 D51 -3.13974 0.00006 0.00021 0.00409 0.00431 -3.13543 D52 3.14011 -0.00000 -0.00008 -0.00078 -0.00087 3.13924 D53 0.00088 0.00002 -0.00043 0.00624 0.00581 0.00670 D54 0.00118 -0.00000 0.00014 -0.00099 -0.00085 0.00033 D55 -3.13804 0.00002 -0.00021 0.00604 0.00583 -3.13221 D56 2.52400 -0.00008 -0.00071 -0.03132 -0.03203 2.49197 D57 -0.65613 0.00007 0.00093 -0.02697 -0.02604 -0.68217 D58 0.30724 -0.00014 -0.00009 -0.03039 -0.03048 0.27676 D59 -2.87289 0.00001 0.00156 -0.02604 -0.02449 -2.89737 D60 -1.74956 -0.00006 -0.00045 -0.03206 -0.03249 -1.78206 D61 1.35349 0.00010 0.00120 -0.02771 -0.02650 1.32699 D62 -3.10231 0.00003 0.00007 -0.00367 -0.00361 -3.10592 D63 -1.08272 0.00001 -0.00037 -0.00480 -0.00518 -1.08789 D64 -0.90235 0.00003 -0.00062 -0.00556 -0.00618 -0.90852 D65 1.11725 0.00000 -0.00106 -0.00669 -0.00774 1.10950 D66 1.12976 -0.00003 -0.00024 -0.00356 -0.00380 1.12596 D67 -3.13384 -0.00005 -0.00068 -0.00469 -0.00537 -3.13920 D68 3.09000 0.00016 0.00158 0.00640 0.00798 3.09799 D69 -0.01460 0.00001 0.00003 0.00228 0.00231 -0.01229 Item Value Threshold Converged? Maximum Force 0.000572 0.002500 YES RMS Force 0.000100 0.001667 YES Maximum Displacement 0.080002 0.010000 NO RMS Displacement 0.013972 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410021 0.000000 3 C 1.389384 2.437584 0.000000 4 C 2.438954 1.390298 2.846411 0.000000 5 C 4.596925 4.589184 3.648278 3.628958 0.000000 6 C 4.665786 5.382732 3.294357 5.039747 2.592453 7 C 2.410923 2.803348 1.405898 2.472038 2.256306 8 C 2.766469 2.384962 2.433131 1.398753 2.255925 9 C 3.820728 4.217623 2.623275 3.650371 1.373933 10 C 6.015150 6.639198 4.671462 6.145339 3.113712 11 C 6.861868 7.695988 5.493736 7.395593 4.618362 12 N 6.882597 7.309172 5.587657 6.591260 3.087949 13 N 4.123999 3.720239 3.572719 2.524671 1.383519 14 O 8.159806 8.937577 6.783193 8.535592 5.447972 15 O 6.657296 7.655550 5.334940 7.569998 5.274901 16 H 1.086708 2.160346 2.145936 3.412845 5.629727 17 H 2.162521 1.086688 3.413004 2.144054 5.617503 18 H 2.153155 3.422460 1.087229 3.933562 4.212105 19 H 3.429424 2.163159 3.933674 1.087263 4.170206 20 H 5.675504 5.640929 4.690101 4.605406 1.079865 21 H 5.063225 5.818893 3.719443 5.517197 3.118978 22 H 4.333274 5.273784 2.959796 5.196439 3.414562 23 H 5.970452 6.501466 4.715972 5.967338 3.106891 24 H 7.783591 8.198868 6.490106 7.451209 3.917761 25 H 7.155725 7.640374 5.843131 6.972920 3.555323 26 H 4.875843 4.230381 4.493336 2.885803 2.128526 27 H 8.686299 9.561803 7.317285 9.262494 6.326738 6 7 8 9 10 6 C 0.000000 7 C 2.617697 0.000000 8 C 3.765258 1.422738 0.000000 9 C 1.504235 1.444205 2.309972 0.000000 10 C 1.540659 3.871804 4.804415 2.567412 0.000000 11 C 2.514461 5.005306 6.118567 3.870539 1.537895 12 N 2.483389 4.547858 5.193646 3.105833 1.462627 13 N 3.724284 2.251901 1.379225 2.256654 4.424186 14 O 3.635970 6.188280 7.204900 4.929979 2.413012 15 O 2.904608 5.156193 6.409968 4.287579 2.446630 16 H 5.395111 3.397456 3.853010 4.746059 6.761791 17 H 6.461040 3.889859 3.374984 5.302552 7.718229 18 H 3.109281 2.170497 3.427347 2.962473 4.488336 19 H 5.935531 3.459256 2.172266 4.479056 6.937527 20 H 3.003413 3.316222 3.275396 2.215712 3.043412 21 H 1.102697 3.156581 4.280653 2.160456 2.154837 22 H 1.094234 2.746563 4.083681 2.134293 2.138604 23 H 2.145289 3.884513 4.678648 2.720164 1.099673 24 H 3.368781 5.458814 6.059901 4.029457 2.045989 25 H 2.701386 4.878861 5.588193 3.471986 2.041588 26 H 4.647636 3.227748 2.128547 3.221951 5.193955 27 H 4.320047 6.868332 7.968159 5.695498 3.235659 11 12 13 14 15 11 C 0.000000 12 N 2.538058 0.000000 13 N 5.897995 4.461570 0.000000 14 O 1.359346 2.715209 6.798166 0.000000 15 O 1.211214 3.671031 6.437414 2.249514 0.000000 16 H 7.438527 7.731503 5.209568 8.766247 7.074968 17 H 8.754186 8.389563 4.644255 10.008695 8.667685 18 H 5.023515 5.567651 4.422396 6.341541 4.672884 19 H 8.266360 7.237903 2.865044 9.347934 8.520395 20 H 4.570770 2.548058 2.153860 5.153343 5.430420 21 H 2.829707 2.693316 4.234002 3.748603 3.230756 22 H 2.566283 3.394232 4.352015 3.874199 2.466719 23 H 2.107794 2.075705 4.280938 2.958885 2.819925 24 H 2.703775 1.018340 5.253837 2.440866 3.905617 25 H 2.780133 1.019917 4.911367 2.795870 3.866934 26 H 6.706897 5.036863 1.007686 7.511108 7.323751 27 H 1.875445 3.683504 7.657106 0.976048 2.266737 16 17 18 19 20 16 H 0.000000 17 H 2.475767 0.000000 18 H 2.475246 4.307362 0.000000 19 H 4.314598 2.486281 5.020819 0.000000 20 H 6.703000 6.650300 5.168032 5.018307 0.000000 21 H 5.734212 6.878042 3.444603 6.407598 3.431857 22 H 4.895502 6.310485 2.478104 6.184400 3.969897 23 H 6.739723 7.552256 4.641572 6.707466 3.064952 24 H 8.624315 9.274076 6.440178 8.056789 3.245362 25 H 7.966432 8.719707 5.749750 7.643694 3.061777 26 H 5.958259 5.016968 5.392810 2.841138 2.527371 27 H 9.202617 10.616872 6.758799 10.118622 6.094435 21 22 23 24 25 21 H 0.000000 22 H 1.750158 0.000000 23 H 3.047462 2.518051 0.000000 24 H 3.620173 4.158132 2.390926 0.000000 25 H 2.477841 3.626974 2.929019 1.625223 0.000000 26 H 5.125931 5.327043 4.992300 5.739616 5.502237 27 H 4.390254 4.360078 3.716271 3.397417 3.698722 26 27 26 H 0.000000 27 H 8.406027 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.325959 -1.851176 0.113429 2 6 0 4.261242 -0.827077 -0.140789 3 6 0 1.973131 -1.568233 0.255514 4 6 0 3.860935 0.499124 -0.258577 5 6 0 0.464526 1.745498 0.024794 6 6 0 -1.058410 -0.300294 0.489780 7 6 0 1.535254 -0.237134 0.141554 8 6 0 2.497949 0.778591 -0.114776 9 6 0 0.243727 0.403993 0.223051 10 6 0 -2.281092 0.299302 -0.230750 11 6 0 -3.433564 -0.718954 -0.221474 12 7 0 -2.610172 1.627760 0.285180 13 7 0 1.813493 1.974196 -0.180415 14 8 0 -4.648911 -0.132337 -0.058277 15 8 0 -3.313084 -1.914323 -0.375147 16 1 0 3.672405 -2.877575 0.199542 17 1 0 5.313215 -1.078124 -0.246709 18 1 0 1.263457 -2.367947 0.452707 19 1 0 4.581816 1.289003 -0.454947 20 1 0 -0.251585 2.553720 0.016355 21 1 0 -1.278136 -0.329002 1.569982 22 1 0 -0.977281 -1.345947 0.177731 23 1 0 -2.015723 0.415703 -1.291557 24 1 0 -3.440332 1.984559 -0.184441 25 1 0 -2.859613 1.555010 1.271445 26 1 0 2.227009 2.875711 -0.358476 27 1 0 -5.300457 -0.857369 -0.108138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4623995 0.2963332 0.2506729 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0783829703 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355767329 A.U. after 11 cycles Convg = 0.6325D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000346460 RMS 0.000050615 Step number 39 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.14D-01 RLast= 8.26D-02 DXMaxT set to 4.75D-01 Eigenvalues --- 0.00042 0.00146 0.00516 0.00604 0.00696 Eigenvalues --- 0.01813 0.01934 0.01954 0.01958 0.01972 Eigenvalues --- 0.01984 0.01997 0.02019 0.02133 0.02403 Eigenvalues --- 0.03273 0.03539 0.04116 0.04177 0.04367 Eigenvalues --- 0.04686 0.05188 0.05534 0.05959 0.06841 Eigenvalues --- 0.10097 0.13196 0.15266 0.15708 0.15974 Eigenvalues --- 0.15992 0.15999 0.16006 0.16105 0.16299 Eigenvalues --- 0.16584 0.19067 0.20153 0.21953 0.22417 Eigenvalues --- 0.22659 0.23050 0.24087 0.24790 0.25101 Eigenvalues --- 0.27676 0.29622 0.31326 0.33249 0.34063 Eigenvalues --- 0.34408 0.34678 0.36663 0.37710 0.38648 Eigenvalues --- 0.40544 0.42457 0.43133 0.43294 0.43872 Eigenvalues --- 0.43988 0.44034 0.44052 0.44061 0.44145 Eigenvalues --- 0.44225 0.44561 0.44784 0.46306 0.50985 Eigenvalues --- 0.52417 0.53619 0.55149 0.67374 0.98346 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81571 0.28173 -0.07998 -0.01258 0.11350 DIIS coeff's: -0.11837 Cosine: 0.612 > 0.500 Length: 1.939 GDIIS step was calculated using 6 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00932095 RMS(Int)= 0.00010831 Iteration 2 RMS(Cart)= 0.00013045 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66455 -0.00000 -0.00001 0.00000 -0.00001 2.66454 R2 2.62555 0.00001 0.00002 0.00002 0.00004 2.62559 R3 2.05358 0.00000 0.00001 0.00002 0.00003 2.05361 R4 2.62728 0.00002 0.00002 0.00004 0.00006 2.62734 R5 2.05354 0.00000 0.00002 0.00002 0.00005 2.05359 R6 2.65676 0.00000 -0.00009 0.00001 -0.00007 2.65669 R7 2.05456 -0.00000 0.00003 0.00001 0.00004 2.05461 R8 2.64326 -0.00000 -0.00001 -0.00001 -0.00001 2.64325 R9 2.05463 0.00000 0.00002 0.00002 0.00004 2.05466 R10 2.59636 0.00004 -0.00016 0.00005 -0.00011 2.59625 R11 2.61447 -0.00001 0.00016 -0.00004 0.00012 2.61460 R12 2.04065 -0.00001 -0.00008 0.00006 -0.00002 2.04063 R13 2.84259 0.00004 -0.00002 -0.00005 -0.00007 2.84253 R14 2.91142 -0.00011 0.00032 -0.00001 0.00030 2.91173 R15 2.08379 -0.00001 0.00011 -0.00006 0.00005 2.08384 R16 2.06780 -0.00005 -0.00003 -0.00007 -0.00010 2.06771 R17 2.68859 -0.00001 -0.00005 -0.00001 -0.00006 2.68852 R18 2.72915 0.00002 0.00026 -0.00009 0.00017 2.72933 R19 2.60636 -0.00003 0.00001 -0.00003 -0.00001 2.60635 R20 2.90620 0.00007 0.00032 0.00014 0.00046 2.90666 R21 2.76396 -0.00002 -0.00111 0.00013 -0.00098 2.76298 R22 2.07808 0.00004 0.00021 -0.00007 0.00014 2.07822 R23 2.56879 0.00002 -0.00045 0.00034 -0.00010 2.56869 R24 2.28886 -0.00003 0.00000 -0.00003 -0.00003 2.28883 R25 1.92438 -0.00006 -0.00018 -0.00001 -0.00019 1.92419 R26 1.92736 -0.00001 -0.00019 0.00005 -0.00014 1.92722 R27 1.90425 0.00000 -0.00001 0.00001 0.00001 1.90426 R28 1.84446 0.00007 -0.00020 0.00028 0.00008 1.84454 A1 2.11342 -0.00000 -0.00004 -0.00002 -0.00006 2.11336 A2 2.08153 0.00000 0.00001 0.00001 0.00001 2.08154 A3 2.08824 0.00000 0.00004 0.00001 0.00005 2.08828 A4 2.11426 0.00000 0.00003 0.00002 0.00005 2.11431 A5 2.08507 0.00000 0.00000 -0.00001 -0.00000 2.08507 A6 2.08385 -0.00000 -0.00003 -0.00001 -0.00005 2.08380 A7 2.08035 -0.00000 -0.00002 -0.00003 -0.00005 2.08030 A8 2.09939 0.00000 0.00006 0.00002 0.00008 2.09947 A9 2.10345 0.00000 -0.00005 0.00001 -0.00004 2.10341 A10 2.05154 0.00000 0.00000 -0.00000 0.00000 2.05155 A11 2.11459 -0.00000 -0.00003 -0.00000 -0.00003 2.11456 A12 2.11705 0.00000 0.00002 0.00001 0.00003 2.11708 A13 1.91718 -0.00001 0.00006 -0.00007 -0.00000 1.91717 A14 2.24636 -0.00005 0.00070 -0.00042 0.00028 2.24664 A15 2.11965 0.00006 -0.00076 0.00049 -0.00028 2.11937 A16 2.00627 0.00002 0.00011 0.00006 0.00017 2.00644 A17 1.93733 0.00002 -0.00001 -0.00025 -0.00026 1.93707 A18 1.90993 -0.00002 0.00007 0.00006 0.00013 1.91006 A19 1.88613 -0.00003 -0.00017 -0.00002 -0.00019 1.88594 A20 1.87274 0.00002 -0.00005 0.00016 0.00011 1.87285 A21 1.84341 -0.00002 0.00004 -0.00001 0.00003 1.84345 A22 2.07122 0.00001 0.00010 0.00005 0.00015 2.07137 A23 2.33820 -0.00000 -0.00011 -0.00001 -0.00012 2.33808 A24 1.87376 -0.00000 0.00001 -0.00004 -0.00003 1.87373 A25 2.13558 -0.00000 -0.00007 -0.00003 -0.00010 2.13547 A26 2.28085 -0.00001 0.00006 0.00000 0.00006 2.28092 A27 1.86675 0.00001 0.00001 0.00003 0.00004 1.86679 A28 2.24190 0.00013 0.00029 0.00036 0.00065 2.24256 A29 1.85625 -0.00001 -0.00005 0.00006 0.00001 1.85626 A30 2.18498 -0.00012 -0.00023 -0.00043 -0.00066 2.18432 A31 1.91157 -0.00001 -0.00087 -0.00015 -0.00104 1.91053 A32 1.94665 -0.00004 0.00001 -0.00018 -0.00016 1.94649 A33 1.87636 0.00005 -0.00096 0.00060 -0.00039 1.87598 A34 2.01600 0.00003 0.00230 -0.00002 0.00227 2.01827 A35 1.83045 -0.00001 -0.00113 0.00018 -0.00099 1.82946 A36 1.87384 -0.00003 0.00046 -0.00036 0.00011 1.87395 A37 1.96600 -0.00032 0.00079 -0.00080 -0.00002 1.96598 A38 2.18725 0.00035 -0.00068 0.00066 -0.00003 2.18722 A39 2.12947 -0.00003 -0.00016 0.00016 -0.00001 2.12947 A40 1.91663 -0.00016 0.00019 -0.00087 -0.00068 1.91594 A41 1.90852 -0.00007 0.00031 -0.00051 -0.00020 1.90832 A42 1.84581 0.00007 0.00008 -0.00039 -0.00031 1.84551 A43 1.91083 0.00002 -0.00003 0.00002 -0.00001 1.91081 A44 2.18243 -0.00001 -0.00008 -0.00002 -0.00011 2.18232 A45 2.18989 -0.00000 0.00013 -0.00001 0.00010 2.18999 A46 1.84432 0.00003 -0.00008 0.00011 0.00003 1.84435 D1 -0.00077 -0.00001 -0.00000 -0.00039 -0.00039 -0.00116 D2 3.14097 -0.00000 -0.00004 -0.00010 -0.00014 3.14083 D3 3.14134 -0.00000 0.00004 -0.00023 -0.00019 3.14115 D4 -0.00010 0.00000 -0.00000 0.00005 0.00005 -0.00005 D5 0.00115 0.00000 0.00003 0.00019 0.00022 0.00137 D6 -3.14012 0.00001 -0.00016 0.00012 -0.00004 -3.14017 D7 -3.14097 -0.00000 -0.00001 0.00004 0.00003 -3.14095 D8 0.00094 0.00000 -0.00020 -0.00004 -0.00024 0.00071 D9 0.00069 0.00001 0.00004 0.00036 0.00040 0.00109 D10 -3.14121 0.00000 -0.00008 0.00016 0.00008 -3.14113 D11 -3.14105 0.00001 0.00008 0.00008 0.00016 -3.14089 D12 0.00023 -0.00000 -0.00005 -0.00012 -0.00017 0.00006 D13 -0.00144 -0.00000 -0.00009 0.00000 -0.00009 -0.00153 D14 3.13566 0.00001 0.00021 0.00015 0.00036 3.13602 D15 3.13983 -0.00000 0.00010 0.00008 0.00018 3.14000 D16 -0.00626 0.00001 0.00039 0.00023 0.00063 -0.00563 D17 -0.00104 -0.00001 -0.00011 -0.00017 -0.00028 -0.00132 D18 -3.13960 -0.00001 -0.00039 -0.00043 -0.00082 -3.14042 D19 3.14086 -0.00000 0.00002 0.00003 0.00005 3.14091 D20 0.00231 -0.00000 -0.00027 -0.00023 -0.00050 0.00181 D21 3.13526 -0.00002 0.00103 -0.00073 0.00030 3.13556 D22 0.00452 -0.00002 -0.00017 -0.00041 -0.00058 0.00395 D23 -0.00632 -0.00001 0.00149 -0.00001 0.00148 -0.00484 D24 -3.13706 -0.00001 0.00030 0.00031 0.00060 -3.13645 D25 -0.00313 0.00002 0.00026 0.00048 0.00074 -0.00239 D26 3.12946 -0.00001 -0.00062 -0.00123 -0.00185 3.12762 D27 3.13845 0.00001 -0.00016 -0.00018 -0.00034 3.13811 D28 -0.01214 -0.00002 -0.00104 -0.00188 -0.00292 -0.01507 D29 0.60931 -0.00003 -0.00667 0.00014 -0.00653 0.60278 D30 -2.54503 -0.00004 -0.00526 -0.00023 -0.00549 -2.55053 D31 -1.53788 -0.00002 -0.00652 0.00032 -0.00620 -1.54408 D32 1.59097 -0.00003 -0.00511 -0.00005 -0.00516 1.58580 D33 2.71752 0.00000 -0.00660 0.00044 -0.00617 2.71136 D34 -0.43682 -0.00001 -0.00520 0.00007 -0.00513 -0.44195 D35 2.85133 -0.00002 -0.00100 -0.00120 -0.00220 2.84913 D36 -1.17805 -0.00001 0.00136 -0.00149 -0.00013 -1.17818 D37 0.87174 -0.00003 0.00134 -0.00166 -0.00032 0.87142 D38 -1.25754 0.00000 -0.00106 -0.00151 -0.00256 -1.26010 D39 0.99628 0.00001 0.00130 -0.00179 -0.00049 0.99578 D40 3.04607 -0.00001 0.00128 -0.00196 -0.00069 3.04538 D41 0.72286 -0.00003 -0.00112 -0.00144 -0.00256 0.72030 D42 2.97667 -0.00002 0.00124 -0.00173 -0.00049 2.97618 D43 -1.25672 -0.00004 0.00122 -0.00190 -0.00069 -1.25741 D44 0.00143 0.00000 0.00013 -0.00001 0.00012 0.00156 D45 3.14062 0.00000 0.00036 0.00020 0.00055 3.14117 D46 -3.13677 -0.00000 -0.00009 -0.00013 -0.00022 -3.13699 D47 0.00241 -0.00000 0.00014 0.00008 0.00022 0.00263 D48 3.14148 0.00000 -0.00025 0.00006 -0.00020 3.14128 D49 0.01029 0.00001 -0.00140 0.00036 -0.00105 0.00924 D50 -0.00425 0.00001 0.00002 0.00020 0.00022 -0.00403 D51 -3.13543 0.00002 -0.00113 0.00050 -0.00063 -3.13607 D52 3.13924 -0.00001 0.00001 -0.00010 -0.00009 3.13915 D53 0.00670 0.00002 0.00089 0.00161 0.00251 0.00920 D54 0.00033 -0.00001 -0.00024 -0.00033 -0.00057 -0.00025 D55 -3.13221 0.00002 0.00064 0.00138 0.00202 -3.13019 D56 2.49197 -0.00002 -0.02142 -0.00332 -0.02475 2.46722 D57 -0.68217 -0.00005 -0.02370 -0.00270 -0.02641 -0.70857 D58 0.27676 0.00001 -0.02252 -0.00293 -0.02546 0.25131 D59 -2.89737 -0.00002 -0.02481 -0.00231 -0.02712 -2.92449 D60 -1.78206 0.00003 -0.02359 -0.00260 -0.02618 -1.80824 D61 1.32699 -0.00000 -0.02587 -0.00198 -0.02784 1.29915 D62 -3.10592 0.00003 0.00077 -0.00005 0.00071 -3.10521 D63 -1.08789 -0.00001 0.00114 -0.00129 -0.00016 -1.08805 D64 -0.90852 0.00001 0.00145 -0.00042 0.00102 -0.90750 D65 1.10950 -0.00003 0.00183 -0.00167 0.00016 1.10966 D66 1.12596 0.00001 0.00164 -0.00045 0.00120 1.12715 D67 -3.13920 -0.00004 0.00202 -0.00170 0.00033 -3.13887 D68 3.09799 -0.00000 -0.00230 0.00154 -0.00077 3.09721 D69 -0.01229 0.00001 -0.00011 0.00093 0.00082 -0.01147 Item Value Threshold Converged? Maximum Force 0.000346 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.070143 0.010000 NO RMS Displacement 0.009325 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410014 0.000000 3 C 1.389404 2.437555 0.000000 4 C 2.439009 1.390327 2.846420 0.000000 5 C 4.596970 4.589210 3.648256 3.629007 0.000000 6 C 4.664998 5.382090 3.293505 5.039372 2.592776 7 C 2.410876 2.803219 1.405861 2.471934 2.256347 8 C 2.766559 2.384984 2.433182 1.398746 2.255962 9 C 3.820752 4.217600 2.623261 3.650367 1.373876 10 C 6.017343 6.641078 4.673451 6.146654 3.112846 11 C 6.861861 7.695840 5.493638 7.395240 4.617454 12 N 6.882589 7.309569 5.587354 6.591997 3.088660 13 N 4.124074 3.720274 3.572740 2.524696 1.383585 14 O 8.155361 8.934943 6.777758 8.534320 5.446796 15 O 6.661038 7.657076 5.339816 7.569893 5.274225 16 H 1.086724 2.160362 2.145994 3.412913 5.629787 17 H 2.162532 1.086712 3.413010 2.144071 5.617548 18 H 2.153244 3.422495 1.087252 3.933596 4.211976 19 H 3.429472 2.163183 3.933702 1.087282 4.170334 20 H 5.675550 5.640891 4.690132 4.605340 1.079855 21 H 5.058301 5.815152 3.714406 5.515135 3.121345 22 H 4.334002 5.274063 2.960731 5.196361 3.413918 23 H 5.975883 6.505758 4.721007 5.969742 3.103245 24 H 7.784802 8.200440 6.490804 7.452810 3.917893 25 H 7.152760 7.638439 5.840084 6.972378 3.557870 26 H 4.876001 4.230538 4.493402 2.885949 2.128529 27 H 8.682313 9.559277 7.312602 9.261103 6.325647 6 7 8 9 10 6 C 0.000000 7 C 2.617301 0.000000 8 C 3.765044 1.422706 0.000000 9 C 1.504200 1.444297 2.309991 0.000000 10 C 1.540821 3.873163 4.805342 2.567660 0.000000 11 C 2.513868 5.005017 6.118111 3.869934 1.538137 12 N 2.482963 4.548000 5.194315 3.105734 1.462107 13 N 3.724429 2.251905 1.379219 2.256658 4.424234 14 O 3.627881 6.184481 7.203350 4.925889 2.413160 15 O 2.911941 5.158940 6.410073 4.290197 2.446820 16 H 5.394249 3.397446 3.853116 4.746107 6.764281 17 H 6.460405 3.889754 3.375007 5.302552 7.720268 18 H 3.108136 2.170459 3.427377 2.962357 4.490356 19 H 5.935319 3.459199 2.172292 4.479107 6.938690 20 H 3.004276 3.316305 3.275336 2.215797 3.041735 21 H 1.102721 3.153992 4.279489 2.160258 2.154855 22 H 1.094183 2.746960 4.083540 2.134320 2.138790 23 H 2.145192 3.887243 4.679920 2.720010 1.099745 24 H 3.368070 5.459558 6.061109 4.029361 2.044989 25 H 2.700746 4.877541 5.588170 3.471764 2.040933 26 H 4.647826 3.227763 2.128598 3.221917 5.193420 27 H 4.314025 6.865094 7.966625 5.692239 3.235874 11 12 13 14 15 11 C 0.000000 12 N 2.539646 0.000000 13 N 5.897385 4.462629 0.000000 14 O 1.359291 2.714034 6.798159 0.000000 15 O 1.211198 3.674382 6.436029 2.249448 0.000000 16 H 7.438697 7.731341 5.209660 8.761027 7.079856 17 H 8.754134 8.390053 4.644295 10.006378 8.669015 18 H 5.023397 5.566763 4.422362 6.333985 4.680486 19 H 8.266011 7.238982 2.865130 9.347898 8.519157 20 H 4.570066 2.549383 2.153745 5.153743 5.429054 21 H 2.830108 2.692596 4.235011 3.732484 3.247412 22 H 2.564404 3.393754 4.351517 3.866607 2.472177 23 H 2.107286 2.075392 4.279450 2.969846 2.809239 24 H 2.704879 1.018239 5.254926 2.446555 3.904510 25 H 2.781985 1.019842 4.913246 2.784246 3.877258 26 H 6.705911 5.038118 1.007689 7.512232 7.320729 27 H 1.875448 3.683364 7.656850 0.976089 2.266701 16 17 18 19 20 16 H 0.000000 17 H 2.475790 0.000000 18 H 2.475408 4.307451 0.000000 19 H 4.314646 2.486258 5.020872 0.000000 20 H 6.703075 6.650264 5.167996 5.018277 0.000000 21 H 5.728519 6.874138 3.438263 6.406291 3.436227 22 H 4.896483 6.310800 2.479558 6.184185 3.969324 23 H 6.746111 7.556913 4.647289 6.709149 3.058542 24 H 8.625532 9.275881 6.440297 8.058689 3.245199 25 H 7.962750 8.717667 5.745609 7.643948 3.067071 26 H 5.958434 5.017137 5.392810 2.841373 2.527099 27 H 9.197937 10.614573 6.752346 10.118217 6.094692 21 22 23 24 25 21 H 0.000000 22 H 1.750158 0.000000 23 H 3.047335 2.518262 0.000000 24 H 3.619124 4.157274 2.390465 0.000000 25 H 2.476829 3.626102 2.928600 1.624894 0.000000 26 H 5.127883 5.326216 4.989241 5.740660 5.505219 27 H 4.378534 4.353730 3.723831 3.401497 3.691872 26 27 26 H 0.000000 27 H 8.406559 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.325642 -1.851072 0.122203 2 6 0 4.261284 -0.827874 -0.134275 3 6 0 1.972617 -1.567544 0.261409 4 6 0 3.861155 0.497899 -0.257704 5 6 0 0.464353 1.745322 0.016809 6 6 0 -1.058721 -0.299686 0.486574 7 6 0 1.535028 -0.236874 0.141920 8 6 0 2.498000 0.777950 -0.116750 9 6 0 0.243342 0.404602 0.219685 10 6 0 -2.282310 0.301680 -0.231283 11 6 0 -3.433253 -0.718687 -0.224457 12 7 0 -2.610189 1.628659 0.287734 13 7 0 1.813703 1.973376 -0.187032 14 8 0 -4.646337 -0.137882 -0.027569 15 8 0 -3.314006 -1.909956 -0.407917 16 1 0 3.671972 -2.877162 0.212556 17 1 0 5.313441 -1.079285 -0.237726 18 1 0 1.262524 -2.366482 0.460362 19 1 0 4.582387 1.287029 -0.455896 20 1 0 -0.251449 2.553763 0.005102 21 1 0 -1.277097 -0.329999 1.567031 22 1 0 -0.978394 -1.344822 0.172770 23 1 0 -2.017768 0.420227 -1.292134 24 1 0 -3.441203 1.985813 -0.179886 25 1 0 -2.858456 1.553654 1.274048 26 1 0 2.227154 2.874093 -0.369255 27 1 0 -5.297790 -0.862666 -0.082772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4618211 0.2963069 0.2507435 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0684886479 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355767710 A.U. after 11 cycles Convg = 0.4000D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000145545 RMS 0.000033905 Step number 40 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.92D-01 RLast= 6.65D-02 DXMaxT set to 4.75D-01 Eigenvalues --- 0.00055 0.00149 0.00534 0.00605 0.00733 Eigenvalues --- 0.01815 0.01934 0.01957 0.01958 0.01974 Eigenvalues --- 0.01984 0.01998 0.02020 0.02134 0.02414 Eigenvalues --- 0.03329 0.03608 0.04134 0.04190 0.04377 Eigenvalues --- 0.04627 0.05107 0.05527 0.05966 0.06836 Eigenvalues --- 0.10101 0.13235 0.15207 0.15673 0.15963 Eigenvalues --- 0.15992 0.16000 0.16005 0.16071 0.16295 Eigenvalues --- 0.16478 0.19066 0.19981 0.21950 0.22380 Eigenvalues --- 0.22679 0.23054 0.23934 0.24583 0.24869 Eigenvalues --- 0.27399 0.29274 0.31289 0.33198 0.34061 Eigenvalues --- 0.34404 0.34725 0.36307 0.36717 0.38647 Eigenvalues --- 0.40535 0.42475 0.43094 0.43285 0.43871 Eigenvalues --- 0.43986 0.44028 0.44045 0.44061 0.44128 Eigenvalues --- 0.44233 0.44557 0.44748 0.46067 0.51037 Eigenvalues --- 0.52417 0.53617 0.55150 0.66898 0.98404 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.18599 -0.07139 -0.27378 0.02801 -0.06867 DIIS coeff's: 0.04356 -0.05533 0.21162 Cosine: 0.801 > 0.500 Length: 6.284 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02303572 RMS(Int)= 0.00074846 Iteration 2 RMS(Cart)= 0.00086977 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66454 -0.00000 -0.00001 -0.00000 -0.00001 2.66453 R2 2.62559 0.00000 0.00002 -0.00001 0.00002 2.62561 R3 2.05361 -0.00001 -0.00001 -0.00001 -0.00002 2.05359 R4 2.62734 -0.00000 0.00000 -0.00001 -0.00001 2.62733 R5 2.05359 -0.00001 -0.00001 -0.00001 -0.00002 2.05357 R6 2.65669 0.00001 0.00004 0.00000 0.00005 2.65674 R7 2.05461 -0.00002 -0.00001 -0.00001 -0.00002 2.05458 R8 2.64325 0.00000 0.00000 -0.00001 -0.00000 2.64324 R9 2.05466 -0.00001 -0.00001 -0.00001 -0.00002 2.05464 R10 2.59625 0.00004 0.00008 -0.00000 0.00008 2.59633 R11 2.61460 -0.00004 -0.00002 -0.00006 -0.00008 2.61452 R12 2.04063 0.00000 0.00004 -0.00002 0.00002 2.04065 R13 2.84253 0.00004 0.00013 0.00005 0.00018 2.84270 R14 2.91173 -0.00004 -0.00164 -0.00020 -0.00184 2.90989 R15 2.08384 0.00000 -0.00028 0.00000 -0.00028 2.08356 R16 2.06771 0.00003 0.00008 0.00010 0.00019 2.06789 R17 2.68852 0.00000 0.00004 -0.00000 0.00003 2.68856 R18 2.72933 -0.00002 -0.00010 0.00003 -0.00007 2.72926 R19 2.60635 -0.00003 -0.00006 -0.00001 -0.00006 2.60628 R20 2.90666 -0.00009 -0.00093 -0.00005 -0.00098 2.90568 R21 2.76298 0.00015 0.00258 0.00013 0.00272 2.76570 R22 2.07822 -0.00004 -0.00037 0.00001 -0.00035 2.07786 R23 2.56869 0.00010 0.00093 -0.00008 0.00084 2.56953 R24 2.28883 -0.00007 -0.00019 -0.00005 -0.00025 2.28859 R25 1.92419 0.00006 0.00020 -0.00002 0.00018 1.92437 R26 1.92722 0.00005 0.00021 -0.00000 0.00020 1.92743 R27 1.90426 -0.00001 0.00001 -0.00001 -0.00000 1.90425 R28 1.84454 0.00005 -0.00005 -0.00002 -0.00007 1.84447 A1 2.11336 0.00000 0.00001 0.00001 0.00002 2.11338 A2 2.08154 -0.00000 0.00000 -0.00001 -0.00001 2.08153 A3 2.08828 -0.00000 -0.00002 0.00001 -0.00001 2.08827 A4 2.11431 -0.00000 -0.00001 -0.00001 -0.00002 2.11429 A5 2.08507 0.00000 0.00002 0.00001 0.00003 2.08509 A6 2.08380 0.00000 -0.00001 0.00001 -0.00000 2.08380 A7 2.08030 0.00000 0.00001 0.00002 0.00002 2.08033 A8 2.09947 -0.00001 -0.00004 -0.00002 -0.00006 2.09941 A9 2.10341 0.00001 0.00004 0.00000 0.00004 2.10345 A10 2.05155 0.00000 0.00001 -0.00000 0.00001 2.05155 A11 2.11456 -0.00000 -0.00002 -0.00001 -0.00003 2.11453 A12 2.11708 0.00000 0.00001 0.00001 0.00002 2.11710 A13 1.91717 -0.00001 0.00003 -0.00001 0.00002 1.91720 A14 2.24664 -0.00007 -0.00039 -0.00012 -0.00051 2.24613 A15 2.11937 0.00008 0.00036 0.00013 0.00049 2.11986 A16 2.00644 0.00004 -0.00045 0.00016 -0.00029 2.00616 A17 1.93707 -0.00000 0.00062 0.00004 0.00066 1.93773 A18 1.91006 -0.00004 -0.00017 -0.00010 -0.00027 1.90979 A19 1.88594 -0.00002 0.00048 -0.00004 0.00043 1.88637 A20 1.87285 0.00000 0.00101 0.00006 0.00107 1.87391 A21 1.84345 0.00001 -0.00158 -0.00014 -0.00173 1.84172 A22 2.07137 -0.00001 -0.00004 -0.00004 -0.00008 2.07129 A23 2.33808 0.00001 0.00001 0.00005 0.00006 2.33814 A24 1.87373 -0.00000 0.00003 -0.00001 0.00002 1.87375 A25 2.13547 0.00001 0.00002 0.00003 0.00005 2.13552 A26 2.28092 -0.00001 -0.00003 -0.00002 -0.00004 2.28087 A27 1.86679 0.00000 0.00001 -0.00001 -0.00000 1.86679 A28 2.24256 0.00002 0.00005 0.00003 0.00008 2.24264 A29 1.85626 -0.00000 -0.00005 0.00000 -0.00005 1.85622 A30 2.18432 -0.00002 -0.00001 -0.00003 -0.00005 2.18427 A31 1.91053 0.00003 0.00266 -0.00015 0.00256 1.91309 A32 1.94649 0.00004 -0.00032 0.00000 -0.00034 1.94615 A33 1.87598 -0.00001 0.00329 -0.00002 0.00332 1.87929 A34 2.01827 -0.00012 -0.00740 0.00005 -0.00736 2.01091 A35 1.82946 0.00003 0.00387 0.00008 0.00405 1.83351 A36 1.87395 0.00003 -0.00136 0.00004 -0.00133 1.87263 A37 1.96598 -0.00012 -0.00436 0.00004 -0.00431 1.96167 A38 2.18722 0.00003 0.00451 -0.00002 0.00448 2.19170 A39 2.12947 0.00009 0.00002 -0.00001 0.00001 2.12947 A40 1.91594 -0.00002 -0.00056 -0.00018 -0.00074 1.91521 A41 1.90832 -0.00000 -0.00019 -0.00012 -0.00031 1.90801 A42 1.84551 0.00001 0.00154 0.00002 0.00156 1.84707 A43 1.91081 0.00002 -0.00002 0.00003 0.00001 1.91082 A44 2.18232 -0.00001 0.00004 -0.00001 0.00003 2.18235 A45 2.18999 -0.00001 -0.00002 -0.00003 -0.00006 2.18993 A46 1.84435 0.00002 0.00103 0.00003 0.00105 1.84541 D1 -0.00116 0.00000 0.00009 0.00015 0.00024 -0.00092 D2 3.14083 0.00000 0.00002 0.00005 0.00007 3.14090 D3 3.14115 0.00000 0.00021 0.00010 0.00031 3.14146 D4 -0.00005 0.00000 0.00014 0.00000 0.00014 0.00009 D5 0.00137 -0.00000 -0.00003 -0.00005 -0.00008 0.00128 D6 -3.14017 0.00000 0.00034 -0.00003 0.00030 -3.13986 D7 -3.14095 -0.00000 -0.00015 -0.00001 -0.00015 -3.14110 D8 0.00071 0.00000 0.00022 0.00001 0.00023 0.00094 D9 0.00109 -0.00000 -0.00006 -0.00013 -0.00018 0.00091 D10 -3.14113 -0.00000 -0.00010 -0.00006 -0.00016 -3.14130 D11 -3.14089 -0.00000 0.00001 -0.00003 -0.00001 -3.14091 D12 0.00006 0.00000 -0.00003 0.00004 0.00001 0.00007 D13 -0.00153 -0.00000 -0.00007 -0.00005 -0.00012 -0.00165 D14 3.13602 0.00000 -0.00001 -0.00004 -0.00006 3.13596 D15 3.14000 -0.00001 -0.00043 -0.00008 -0.00051 3.13949 D16 -0.00563 -0.00000 -0.00038 -0.00007 -0.00045 -0.00608 D17 -0.00132 -0.00000 -0.00004 0.00002 -0.00003 -0.00134 D18 -3.14042 0.00000 -0.00019 0.00015 -0.00005 -3.14047 D19 3.14091 -0.00000 0.00000 -0.00005 -0.00005 3.14086 D20 0.00181 0.00000 -0.00015 0.00008 -0.00007 0.00174 D21 3.13556 -0.00002 -0.00070 -0.00033 -0.00104 3.13452 D22 0.00395 -0.00000 -0.00006 0.00003 -0.00003 0.00391 D23 -0.00484 -0.00002 0.00007 -0.00027 -0.00019 -0.00504 D24 -3.13645 0.00000 0.00071 0.00010 0.00081 -3.13565 D25 -0.00239 0.00000 0.00018 -0.00005 0.00013 -0.00226 D26 3.12762 -0.00001 -0.00143 -0.00001 -0.00144 3.12617 D27 3.13811 -0.00000 -0.00052 -0.00012 -0.00064 3.13747 D28 -0.01507 -0.00001 -0.00214 -0.00008 -0.00222 -0.01728 D29 0.60278 0.00000 -0.00164 -0.00053 -0.00217 0.60061 D30 -2.55053 -0.00002 -0.00239 -0.00096 -0.00335 -2.55387 D31 -1.54408 -0.00000 -0.00244 -0.00063 -0.00307 -1.54714 D32 1.58580 -0.00002 -0.00319 -0.00106 -0.00424 1.58156 D33 2.71136 0.00001 -0.00077 -0.00042 -0.00118 2.71017 D34 -0.44195 -0.00001 -0.00152 -0.00084 -0.00236 -0.44431 D35 2.84913 0.00004 0.00712 0.00022 0.00733 2.85646 D36 -1.17818 -0.00006 -0.00084 0.00017 -0.00066 -1.17884 D37 0.87142 -0.00001 -0.00067 0.00021 -0.00045 0.87098 D38 -1.26010 0.00006 0.00800 0.00036 0.00833 -1.25176 D39 0.99578 -0.00004 0.00003 0.00030 0.00034 0.99612 D40 3.04538 0.00001 0.00020 0.00034 0.00056 3.04594 D41 0.72030 0.00006 0.00689 0.00020 0.00707 0.72737 D42 2.97618 -0.00004 -0.00107 0.00014 -0.00092 2.97526 D43 -1.25741 0.00001 -0.00090 0.00019 -0.00070 -1.25811 D44 0.00156 0.00000 0.00010 0.00007 0.00018 0.00173 D45 3.14117 -0.00000 0.00022 -0.00003 0.00019 3.14137 D46 -3.13699 0.00000 0.00006 0.00007 0.00013 -3.13686 D47 0.00263 -0.00000 0.00018 -0.00004 0.00015 0.00278 D48 3.14128 0.00000 -0.00012 -0.00000 -0.00013 3.14115 D49 0.00924 0.00002 0.00049 0.00034 0.00083 0.01007 D50 -0.00403 0.00000 -0.00008 0.00001 -0.00007 -0.00410 D51 -3.13607 0.00002 0.00054 0.00035 0.00089 -3.13518 D52 3.13915 -0.00000 -0.00009 -0.00006 -0.00015 3.13900 D53 0.00920 0.00001 0.00153 -0.00010 0.00143 0.01063 D54 -0.00025 0.00000 -0.00023 0.00006 -0.00017 -0.00042 D55 -3.13019 0.00001 0.00140 0.00002 0.00141 -3.12878 D56 2.46722 -0.00005 0.07590 -0.00012 0.07582 2.54304 D57 -0.70857 0.00005 0.08208 0.00006 0.08215 -0.62642 D58 0.25131 -0.00004 0.07999 -0.00003 0.07997 0.33128 D59 -2.92449 0.00006 0.08617 0.00014 0.08630 -2.83819 D60 -1.80824 -0.00003 0.08313 -0.00017 0.08294 -1.72530 D61 1.29915 0.00007 0.08930 0.00001 0.08927 1.38842 D62 -3.10521 0.00002 0.00090 -0.00001 0.00091 -3.10430 D63 -1.08805 0.00001 0.00233 -0.00016 0.00219 -1.08586 D64 -0.90750 0.00000 -0.00178 -0.00018 -0.00196 -0.90946 D65 1.10966 -0.00000 -0.00035 -0.00032 -0.00067 1.10899 D66 1.12715 -0.00001 -0.00207 -0.00002 -0.00211 1.12504 D67 -3.13887 -0.00002 -0.00064 -0.00016 -0.00083 -3.13970 D68 3.09721 0.00008 0.00802 -0.00042 0.00763 3.10484 D69 -0.01147 -0.00001 0.00206 -0.00059 0.00145 -0.01002 Item Value Threshold Converged? Maximum Force 0.000146 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.170364 0.010000 NO RMS Displacement 0.023005 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410010 0.000000 3 C 1.389412 2.437572 0.000000 4 C 2.438986 1.390324 2.846414 0.000000 5 C 4.596948 4.589177 3.648262 3.628941 0.000000 6 C 4.665058 5.382177 3.293554 5.039452 2.592951 7 C 2.410922 2.803292 1.405885 2.471981 2.256313 8 C 2.766531 2.384985 2.433162 1.398744 2.255909 9 C 3.820772 4.217631 2.623281 3.650375 1.373919 10 C 6.017822 6.641356 4.673796 6.146584 3.111559 11 C 6.868856 7.701880 5.500074 7.399627 4.616790 12 N 6.882695 7.309535 5.587476 6.591779 3.088119 13 N 4.124023 3.720229 3.572714 2.524639 1.383543 14 O 8.171114 8.944206 6.795543 8.537631 5.444290 15 O 6.665307 7.665383 5.339829 7.579329 5.275809 16 H 1.086715 2.160345 2.145988 3.412883 5.629761 17 H 2.162534 1.086700 3.413023 2.144058 5.617493 18 H 2.153201 3.422470 1.087239 3.933576 4.212063 19 H 3.429434 2.163155 3.933685 1.087271 4.170255 20 H 5.675515 5.640969 4.690029 4.605475 1.079866 21 H 5.055853 5.813373 3.711977 5.514165 3.123029 22 H 4.334531 5.274471 2.961265 5.196611 3.413818 23 H 5.981604 6.510904 4.726349 5.973785 3.102951 24 H 7.785621 8.201179 6.491446 7.453283 3.917291 25 H 7.149850 7.635560 5.837453 6.969775 3.557024 26 H 4.875894 4.230423 4.493342 2.885825 2.128506 27 H 8.700839 9.572005 7.331954 9.267852 6.324318 6 7 8 9 10 6 C 0.000000 7 C 2.617322 0.000000 8 C 3.765123 1.422723 0.000000 9 C 1.504294 1.444261 2.309993 0.000000 10 C 1.539848 3.872923 4.805002 2.566681 0.000000 11 C 2.514922 5.009149 6.121356 3.871442 1.537619 12 N 2.483036 4.547854 5.194035 3.105485 1.463544 13 N 3.724550 2.251889 1.379186 2.256676 4.423443 14 O 3.649034 6.195092 7.206218 4.934483 2.409624 15 O 2.893356 5.160255 6.416769 4.286778 2.449013 16 H 5.394288 3.397475 3.853079 4.746118 6.764982 17 H 6.460481 3.889816 3.374994 5.302570 7.720621 18 H 3.108240 2.170494 3.427374 2.962446 4.491043 19 H 5.935399 3.459235 2.172293 4.479109 6.938520 20 H 3.004013 3.316193 3.275436 2.215580 3.039576 21 H 1.102575 3.152788 4.279015 2.160703 2.154223 22 H 1.094281 2.747184 4.083694 2.134280 2.138816 23 H 2.146701 3.891163 4.683182 2.721749 1.099558 24 H 3.367736 5.459796 6.061338 4.029091 2.045824 25 H 2.699804 4.875211 5.585900 3.470305 2.042063 26 H 4.647963 3.227730 2.128535 3.221935 5.192421 27 H 4.330658 6.876975 7.972076 5.700523 3.233925 11 12 13 14 15 11 C 0.000000 12 N 2.534513 0.000000 13 N 5.898271 4.462156 0.000000 14 O 1.359738 2.713600 6.794174 0.000000 15 O 1.211067 3.664031 6.442701 2.249739 0.000000 16 H 7.446667 7.731539 5.209600 8.780497 7.083173 17 H 8.760576 8.390017 4.644230 10.015379 8.678822 18 H 5.030850 5.567121 4.422381 6.358783 4.674863 19 H 8.269804 7.238673 2.865075 9.347148 8.530743 20 H 4.566420 2.548060 2.154005 5.144610 5.429091 21 H 2.827593 2.692712 4.235782 3.777948 3.197860 22 H 2.570138 3.394748 4.351515 3.887840 2.461773 23 H 2.109846 2.075510 4.280730 2.932606 2.847426 24 H 2.698110 1.018333 5.254761 2.421783 3.903677 25 H 2.775027 1.019950 4.911677 2.816375 3.842957 26 H 6.705929 5.037580 1.007687 7.503229 7.329488 27 H 1.876525 3.679200 7.655401 0.976052 2.268067 16 17 18 19 20 16 H 0.000000 17 H 2.475791 0.000000 18 H 2.475334 4.307414 0.000000 19 H 4.314600 2.486217 5.020841 0.000000 20 H 6.703009 6.650350 5.167885 5.018488 0.000000 21 H 5.725596 6.872237 3.435173 6.405667 3.438319 22 H 4.897089 6.311218 2.480392 6.184376 3.968768 23 H 6.752335 7.562261 4.653057 6.712696 3.055512 24 H 8.626506 9.276705 6.441108 8.059102 3.243533 25 H 7.959697 8.714644 5.743135 7.641431 3.066825 26 H 5.958317 5.016991 5.392798 2.841242 2.527537 27 H 9.220435 10.627561 6.777991 10.121411 6.086668 21 22 23 24 25 21 H 0.000000 22 H 1.748973 0.000000 23 H 3.048353 2.521244 0.000000 24 H 3.618814 4.157918 2.389190 0.000000 25 H 2.475820 3.625878 2.928717 1.626015 0.000000 26 H 5.129212 5.326083 4.989471 5.740335 5.504097 27 H 4.410678 4.373877 3.700830 3.380623 3.706720 26 27 26 H 0.000000 27 H 8.400704 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.330981 -1.848928 0.105295 2 6 0 4.264559 -0.822098 -0.144062 3 6 0 1.977437 -1.569063 0.246927 4 6 0 3.861831 0.503774 -0.257528 5 6 0 0.462789 1.742628 0.027017 6 6 0 -1.056251 -0.308707 0.483018 7 6 0 1.537180 -0.238401 0.137267 8 6 0 2.498182 0.780140 -0.114109 9 6 0 0.244312 0.399987 0.219985 10 6 0 -2.281214 0.297594 -0.226205 11 6 0 -3.436240 -0.717366 -0.219467 12 7 0 -2.610121 1.620063 0.307514 13 7 0 1.811637 1.974740 -0.175279 14 8 0 -4.651831 -0.118112 -0.109371 15 8 0 -3.319858 -1.917916 -0.328178 16 1 0 3.679340 -2.874950 0.188214 17 1 0 5.317156 -1.070695 -0.249689 18 1 0 1.269066 -2.370806 0.440593 19 1 0 4.581488 1.295719 -0.450078 20 1 0 -0.254851 2.549523 0.022179 21 1 0 -1.272383 -0.350709 1.563386 22 1 0 -0.974510 -1.351018 0.159976 23 1 0 -2.022135 0.428323 -1.286779 24 1 0 -3.443081 1.979958 -0.154716 25 1 0 -2.854391 1.534606 1.294088 26 1 0 2.223234 2.877390 -0.352041 27 1 0 -5.307428 -0.840111 -0.149207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4662172 0.2959796 0.2504210 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0649585424 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355757002 A.U. after 12 cycles Convg = 0.4856D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000419812 RMS 0.000082083 Step number 41 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.96D-01 RLast= 2.04D-01 DXMaxT set to 2.38D-01 Eigenvalues --- 0.00043 0.00149 0.00523 0.00603 0.00704 Eigenvalues --- 0.01729 0.01934 0.01957 0.01958 0.01968 Eigenvalues --- 0.01983 0.01996 0.02021 0.02134 0.02399 Eigenvalues --- 0.03298 0.03631 0.04118 0.04165 0.04386 Eigenvalues --- 0.04728 0.05120 0.05512 0.05956 0.06887 Eigenvalues --- 0.10108 0.13232 0.15110 0.15619 0.15955 Eigenvalues --- 0.15992 0.16000 0.16003 0.16038 0.16297 Eigenvalues --- 0.16461 0.19167 0.19964 0.21951 0.22366 Eigenvalues --- 0.22682 0.23047 0.23816 0.24466 0.24847 Eigenvalues --- 0.27455 0.29210 0.31230 0.33536 0.33979 Eigenvalues --- 0.34360 0.34710 0.36042 0.36687 0.38658 Eigenvalues --- 0.40532 0.42635 0.43204 0.43276 0.43867 Eigenvalues --- 0.43985 0.44025 0.44042 0.44061 0.44124 Eigenvalues --- 0.44248 0.44568 0.44630 0.46044 0.49979 Eigenvalues --- 0.52403 0.53618 0.55162 0.66754 0.98395 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.472 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.52481 0.55204 -0.02122 -0.02897 -0.31780 DIIS coeff's: 0.15193 0.03517 0.10404 Cosine: 0.768 > 0.500 Length: 0.883 GDIIS step was calculated using 8 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00737813 RMS(Int)= 0.00008141 Iteration 2 RMS(Cart)= 0.00009163 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66453 -0.00000 0.00001 -0.00001 0.00000 2.66453 R2 2.62561 0.00000 -0.00000 0.00000 0.00000 2.62561 R3 2.05359 -0.00000 0.00001 -0.00001 -0.00000 2.05359 R4 2.62733 0.00001 -0.00000 0.00000 0.00000 2.62733 R5 2.05357 -0.00000 0.00001 -0.00001 0.00000 2.05357 R6 2.65674 -0.00000 -0.00001 -0.00001 -0.00001 2.65672 R7 2.05458 -0.00001 0.00000 -0.00001 -0.00000 2.05458 R8 2.64324 0.00000 0.00001 -0.00001 0.00000 2.64324 R9 2.05464 -0.00000 0.00000 -0.00000 0.00000 2.05464 R10 2.59633 0.00002 -0.00000 -0.00001 -0.00001 2.59632 R11 2.61452 0.00000 0.00005 -0.00004 0.00000 2.61452 R12 2.04065 0.00000 0.00001 -0.00001 -0.00000 2.04065 R13 2.84270 -0.00001 -0.00006 0.00001 -0.00005 2.84266 R14 2.90989 -0.00012 0.00055 -0.00011 0.00044 2.91033 R15 2.08356 0.00003 0.00012 -0.00002 0.00011 2.08367 R16 2.06789 -0.00008 -0.00015 0.00007 -0.00008 2.06781 R17 2.68856 -0.00000 -0.00000 -0.00000 -0.00000 2.68855 R18 2.72926 -0.00000 -0.00001 0.00002 0.00002 2.72928 R19 2.60628 0.00001 0.00001 -0.00000 0.00001 2.60629 R20 2.90568 0.00042 0.00043 0.00009 0.00052 2.90620 R21 2.76570 -0.00006 -0.00080 0.00000 -0.00079 2.76490 R22 2.07786 0.00018 0.00018 0.00004 0.00022 2.07809 R23 2.56953 -0.00004 -0.00020 -0.00002 -0.00021 2.56932 R24 2.28859 0.00002 0.00008 -0.00003 0.00004 2.28863 R25 1.92437 -0.00008 -0.00003 -0.00001 -0.00005 1.92432 R26 1.92743 -0.00004 -0.00004 0.00001 -0.00003 1.92739 R27 1.90425 -0.00000 0.00001 -0.00001 0.00000 1.90425 R28 1.84447 0.00001 0.00003 0.00001 0.00004 1.84451 A1 2.11338 0.00000 -0.00001 0.00001 -0.00000 2.11338 A2 2.08153 0.00000 0.00000 -0.00001 -0.00000 2.08153 A3 2.08827 -0.00000 0.00001 -0.00000 0.00000 2.08827 A4 2.11429 -0.00000 0.00002 -0.00001 0.00001 2.11430 A5 2.08509 0.00000 -0.00001 0.00001 -0.00000 2.08509 A6 2.08380 0.00000 -0.00001 0.00000 -0.00001 2.08380 A7 2.08033 0.00000 -0.00002 0.00000 -0.00002 2.08031 A8 2.09941 0.00000 0.00003 -0.00001 0.00002 2.09943 A9 2.10345 -0.00000 -0.00002 0.00001 -0.00001 2.10344 A10 2.05155 -0.00000 0.00000 -0.00001 -0.00001 2.05155 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 2.11710 0.00000 -0.00000 0.00001 0.00001 2.11711 A13 1.91720 -0.00000 -0.00002 0.00002 0.00000 1.91720 A14 2.24613 -0.00003 0.00007 -0.00007 -0.00000 2.24613 A15 2.11986 0.00003 -0.00005 0.00005 -0.00000 2.11986 A16 2.00616 0.00006 0.00002 0.00018 0.00020 2.00636 A17 1.93773 -0.00001 -0.00022 -0.00005 -0.00027 1.93746 A18 1.90979 0.00002 0.00018 -0.00006 0.00012 1.90991 A19 1.88637 -0.00004 -0.00021 0.00000 -0.00021 1.88617 A20 1.87391 -0.00005 -0.00033 0.00003 -0.00030 1.87361 A21 1.84172 0.00001 0.00060 -0.00012 0.00049 1.84221 A22 2.07129 0.00000 0.00005 -0.00002 0.00003 2.07132 A23 2.33814 -0.00001 -0.00005 0.00003 -0.00002 2.33812 A24 1.87375 0.00001 0.00000 -0.00001 -0.00001 1.87374 A25 2.13552 0.00000 -0.00004 0.00002 -0.00001 2.13551 A26 2.28087 0.00000 0.00003 -0.00003 0.00001 2.28088 A27 1.86679 -0.00001 0.00000 0.00000 0.00000 1.86679 A28 2.24264 0.00004 -0.00001 0.00006 0.00005 2.24269 A29 1.85622 -0.00001 0.00002 -0.00001 0.00000 1.85622 A30 2.18427 -0.00003 -0.00000 -0.00005 -0.00006 2.18422 A31 1.91309 -0.00013 -0.00070 -0.00003 -0.00069 1.91239 A32 1.94615 -0.00008 0.00009 0.00007 0.00016 1.94631 A33 1.87929 0.00003 -0.00109 -0.00007 -0.00114 1.87815 A34 2.01091 0.00035 0.00271 -0.00006 0.00265 2.01356 A35 1.83351 -0.00009 -0.00163 0.00007 -0.00151 1.83199 A36 1.87263 -0.00010 0.00020 0.00002 0.00021 1.87284 A37 1.96167 0.00024 0.00123 0.00006 0.00131 1.96297 A38 2.19170 0.00007 -0.00119 -0.00005 -0.00123 2.19047 A39 2.12947 -0.00031 -0.00016 -0.00001 -0.00016 2.12932 A40 1.91521 0.00001 0.00028 -0.00017 0.00012 1.91533 A41 1.90801 -0.00005 0.00006 -0.00003 0.00003 1.90804 A42 1.84707 -0.00002 -0.00062 -0.00001 -0.00063 1.84644 A43 1.91082 0.00000 -0.00000 -0.00000 -0.00000 1.91082 A44 2.18235 0.00000 -0.00002 0.00001 -0.00000 2.18235 A45 2.18993 -0.00001 0.00002 -0.00001 0.00001 2.18994 A46 1.84541 -0.00004 -0.00034 0.00001 -0.00034 1.84507 D1 -0.00092 -0.00000 -0.00009 0.00004 -0.00005 -0.00097 D2 3.14090 -0.00000 -0.00003 0.00003 -0.00000 3.14090 D3 3.14146 -0.00000 -0.00010 0.00001 -0.00009 3.14137 D4 0.00009 0.00000 -0.00004 -0.00000 -0.00004 0.00005 D5 0.00128 0.00000 0.00002 -0.00007 -0.00004 0.00124 D6 -3.13986 0.00000 -0.00007 -0.00004 -0.00011 -3.13997 D7 -3.14110 0.00000 0.00003 -0.00004 -0.00000 -3.14110 D8 0.00094 0.00000 -0.00006 -0.00001 -0.00007 0.00087 D9 0.00091 0.00000 0.00008 0.00001 0.00009 0.00100 D10 -3.14130 0.00000 0.00007 -0.00002 0.00004 -3.14125 D11 -3.14091 0.00000 0.00002 0.00003 0.00004 -3.14086 D12 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D13 -0.00165 0.00000 0.00005 0.00003 0.00009 -0.00156 D14 3.13596 -0.00000 0.00011 -0.00006 0.00005 3.13601 D15 3.13949 0.00000 0.00014 0.00001 0.00015 3.13965 D16 -0.00608 -0.00000 0.00020 -0.00009 0.00012 -0.00596 D17 -0.00134 -0.00000 -0.00000 -0.00004 -0.00004 -0.00139 D18 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14045 D19 3.14086 -0.00000 0.00001 -0.00001 0.00000 3.14087 D20 0.00174 0.00000 0.00002 0.00004 0.00006 0.00180 D21 3.13452 -0.00001 0.00047 -0.00035 0.00012 3.13464 D22 0.00391 -0.00000 0.00012 -0.00003 0.00009 0.00400 D23 -0.00504 -0.00001 0.00018 -0.00014 0.00004 -0.00499 D24 -3.13565 -0.00000 -0.00016 0.00018 0.00002 -3.13563 D25 -0.00226 0.00000 -0.00020 0.00007 -0.00014 -0.00240 D26 3.12617 -0.00001 0.00094 -0.00033 0.00061 3.12678 D27 3.13747 0.00000 0.00006 -0.00013 -0.00007 3.13740 D28 -0.01728 -0.00001 0.00120 -0.00053 0.00067 -0.01661 D29 0.60061 0.00000 0.00054 -0.00069 -0.00014 0.60046 D30 -2.55387 -0.00001 0.00095 -0.00106 -0.00011 -2.55399 D31 -1.54714 0.00001 0.00098 -0.00079 0.00020 -1.54694 D32 1.58156 0.00001 0.00139 -0.00116 0.00023 1.58179 D33 2.71017 -0.00001 0.00027 -0.00058 -0.00031 2.70986 D34 -0.44431 -0.00001 0.00067 -0.00095 -0.00028 -0.44459 D35 2.85646 -0.00016 -0.00295 0.00045 -0.00250 2.85395 D36 -1.17884 0.00014 0.00017 0.00041 0.00058 -1.17826 D37 0.87098 -0.00001 -0.00020 0.00042 0.00023 0.87120 D38 -1.25176 -0.00015 -0.00338 0.00052 -0.00288 -1.25464 D39 0.99612 0.00014 -0.00027 0.00047 0.00020 0.99633 D40 3.04594 -0.00000 -0.00064 0.00048 -0.00015 3.04579 D41 0.72737 -0.00019 -0.00295 0.00040 -0.00256 0.72480 D42 2.97526 0.00011 0.00017 0.00035 0.00052 2.97578 D43 -1.25811 -0.00004 -0.00020 0.00036 0.00017 -1.25795 D44 0.00173 -0.00000 -0.00006 0.00002 -0.00005 0.00169 D45 3.14137 -0.00000 -0.00007 -0.00002 -0.00009 3.14128 D46 -3.13686 0.00000 -0.00011 0.00009 -0.00002 -3.13688 D47 0.00278 -0.00000 -0.00012 0.00005 -0.00006 0.00271 D48 3.14115 0.00000 -0.00006 0.00008 0.00002 3.14117 D49 0.01007 0.00001 -0.00039 0.00038 -0.00001 0.01006 D50 -0.00410 0.00000 -0.00000 -0.00001 -0.00002 -0.00412 D51 -3.13518 0.00001 -0.00033 0.00029 -0.00004 -3.13522 D52 3.13900 -0.00000 0.00019 -0.00012 0.00007 3.13907 D53 0.01063 0.00001 -0.00096 0.00029 -0.00068 0.00996 D54 -0.00042 -0.00000 0.00019 -0.00007 0.00012 -0.00029 D55 -3.12878 0.00001 -0.00095 0.00033 -0.00062 -3.12940 D56 2.54304 0.00017 -0.02387 0.00013 -0.02373 2.51932 D57 -0.62642 -0.00014 -0.02669 0.00012 -0.02656 -0.65298 D58 0.33128 0.00011 -0.02557 0.00011 -0.02546 0.30582 D59 -2.83819 -0.00019 -0.02839 0.00010 -0.02829 -2.86648 D60 -1.72530 0.00010 -0.02622 0.00007 -0.02616 -1.75146 D61 1.38842 -0.00020 -0.02904 0.00006 -0.02899 1.35943 D62 -3.10430 -0.00001 -0.00046 0.00024 -0.00021 -3.10451 D63 -1.08586 -0.00006 -0.00101 0.00012 -0.00088 -1.08674 D64 -0.90946 0.00003 0.00095 0.00021 0.00116 -0.90830 D65 1.10899 -0.00002 0.00040 0.00009 0.00049 1.10947 D66 1.12504 0.00006 0.00069 0.00028 0.00096 1.12600 D67 -3.13970 0.00001 0.00014 0.00016 0.00029 -3.13941 D68 3.10484 -0.00029 -0.00311 -0.00040 -0.00350 3.10135 D69 -0.01002 -0.00001 -0.00035 -0.00039 -0.00076 -0.01077 Item Value Threshold Converged? Maximum Force 0.000420 0.002500 YES RMS Force 0.000082 0.001667 YES Maximum Displacement 0.056442 0.010000 NO RMS Displacement 0.007380 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410010 0.000000 3 C 1.389412 2.437571 0.000000 4 C 2.438994 1.390325 2.846426 0.000000 5 C 4.596943 4.589171 3.648256 3.628947 0.000000 6 C 4.664963 5.382093 3.293458 5.039400 2.592955 7 C 2.410905 2.803267 1.405878 2.471972 2.256318 8 C 2.766536 2.384980 2.433173 1.398745 2.255912 9 C 3.820763 4.217618 2.623273 3.650375 1.373912 10 C 6.018095 6.641683 4.674039 6.146951 3.111925 11 C 6.867147 7.700455 5.498471 7.398650 4.617099 12 N 6.882640 7.309522 5.587403 6.591817 3.088209 13 N 4.124030 3.720232 3.572720 2.524649 1.383544 14 O 8.167065 8.942153 6.790759 8.537315 5.445320 15 O 6.664341 7.663122 5.340168 7.576667 5.275479 16 H 1.086715 2.160344 2.145990 3.412888 5.629757 17 H 2.162533 1.086701 3.413021 2.144055 5.617489 18 H 2.153213 3.422475 1.087237 3.933586 4.212035 19 H 3.429440 2.163156 3.933697 1.087271 4.170274 20 H 5.675508 5.640962 4.690019 4.605480 1.079863 21 H 5.055746 5.813203 3.711905 5.513977 3.122790 22 H 4.334620 5.274540 2.961357 5.196666 3.413806 23 H 5.980851 6.510256 4.725557 5.973252 3.102742 24 H 7.785595 8.201203 6.491402 7.453361 3.917442 25 H 7.150296 7.636018 5.837880 6.970243 3.557366 26 H 4.875914 4.230442 4.493358 2.885847 2.128506 27 H 8.695933 9.568834 7.326714 9.266403 6.324984 6 7 8 9 10 6 C 0.000000 7 C 2.617271 0.000000 8 C 3.765083 1.422721 0.000000 9 C 1.504268 1.444271 2.309994 0.000000 10 C 1.540081 3.873259 4.805371 2.567020 0.000000 11 C 2.514721 5.008178 6.120661 3.871122 1.537895 12 N 2.483020 4.547850 5.194078 3.105480 1.463125 13 N 3.724536 2.251892 1.379190 2.256673 4.423804 14 O 3.642770 6.192396 7.205920 4.932176 2.410819 15 O 2.899496 5.160128 6.414934 4.288054 2.448525 16 H 5.394190 3.397462 3.853084 4.746111 6.765220 17 H 6.460396 3.889792 3.374989 5.302558 7.720954 18 H 3.108113 2.170482 3.427375 2.962418 4.491163 19 H 5.935363 3.459232 2.172300 4.479117 6.938909 20 H 3.004043 3.316197 3.275437 2.215572 3.039904 21 H 1.102631 3.152651 4.278820 2.160529 2.154313 22 H 1.094240 2.747265 4.083740 2.134312 2.138763 23 H 2.146132 3.890523 4.682682 2.721221 1.099675 24 H 3.367782 5.459832 6.061424 4.029142 2.045517 25 H 2.700170 4.875655 5.586347 3.470686 2.041701 26 H 4.647958 3.227739 2.128546 3.221935 5.192854 27 H 4.325950 6.873887 7.970930 5.698351 3.234628 11 12 13 14 15 11 C 0.000000 12 N 2.536524 0.000000 13 N 5.898190 4.462244 0.000000 14 O 1.359627 2.713762 6.795813 0.000000 15 O 1.211090 3.668067 6.440796 2.249563 0.000000 16 H 7.444694 7.731464 5.209607 8.775360 7.082537 17 H 8.759056 8.390007 4.644235 10.013461 8.676104 18 H 5.028929 5.566981 4.422372 6.351823 4.677001 19 H 8.269005 7.238750 2.865097 9.348080 8.527393 20 H 4.567407 2.548219 2.154003 5.147339 5.429075 21 H 2.828587 2.692762 4.235567 3.764092 3.214222 22 H 2.568361 3.394468 4.351513 3.881644 2.464914 23 H 2.108995 2.075391 4.280408 2.944417 2.835139 24 H 2.700399 1.018309 5.254893 2.429111 3.904448 25 H 2.777732 1.019933 4.912082 2.806384 3.854958 26 H 6.706127 5.037707 1.007688 7.506417 7.326935 27 H 1.876213 3.680827 7.656199 0.976071 2.267500 16 17 18 19 20 16 H 0.000000 17 H 2.475786 0.000000 18 H 2.475356 4.307423 0.000000 19 H 4.314601 2.486211 5.020851 0.000000 20 H 6.703002 6.650345 5.167851 5.018508 0.000000 21 H 5.725534 6.872063 3.435202 6.405465 3.438075 22 H 4.897188 6.311291 2.480466 6.184425 3.968727 23 H 6.751535 7.561623 4.652140 6.712253 3.055602 24 H 8.626452 9.276733 6.440980 8.059221 3.243766 25 H 7.960142 8.715109 5.743516 7.641905 3.067049 26 H 5.958336 5.017013 5.392798 2.841278 2.527531 27 H 9.214384 10.624355 6.770854 10.121029 6.089084 21 22 23 24 25 21 H 0.000000 22 H 1.749309 0.000000 23 H 3.047953 2.520240 0.000000 24 H 3.618899 4.157656 2.389499 0.000000 25 H 2.476284 3.626060 2.928626 1.625596 0.000000 26 H 5.128884 5.326115 4.989444 5.740553 5.504397 27 H 4.401417 4.368059 3.707794 3.386977 3.702766 26 27 26 H 0.000000 27 H 8.402838 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.329559 -1.849488 0.111280 2 6 0 4.263754 -0.823782 -0.140382 3 6 0 1.976110 -1.568559 0.251721 4 6 0 3.861759 0.502001 -0.257446 5 6 0 0.463273 1.743350 0.022920 6 6 0 -1.056910 -0.306082 0.483666 7 6 0 1.536611 -0.237949 0.138546 8 6 0 2.498210 0.779448 -0.115160 9 6 0 0.244043 0.401326 0.219246 10 6 0 -2.281765 0.298972 -0.227313 11 6 0 -3.435551 -0.717815 -0.220865 12 7 0 -2.609912 1.622824 0.302281 13 7 0 1.812288 1.974234 -0.179679 14 8 0 -4.650784 -0.123945 -0.082615 15 8 0 -3.318139 -1.915744 -0.354730 16 1 0 3.677355 -2.875478 0.196911 17 1 0 5.316260 -1.073195 -0.245001 18 1 0 1.267227 -2.369432 0.447094 19 1 0 4.581896 1.293064 -0.451814 20 1 0 -0.253943 2.550602 0.015822 21 1 0 -1.273259 -0.344910 1.564167 22 1 0 -0.975777 -1.349151 0.163066 23 1 0 -2.021416 0.426334 -1.288106 24 1 0 -3.442567 1.981913 -0.161069 25 1 0 -2.855005 1.540371 1.288888 26 1 0 2.224461 2.876285 -0.358152 27 1 0 -5.305045 -0.846820 -0.128540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4649837 0.2960520 0.2504959 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0503303815 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355765293 A.U. after 11 cycles Convg = 0.2950D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000188557 RMS 0.000040269 Step number 42 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 6.56D-02 DXMaxT set to 2.38D-01 Eigenvalues --- 0.00039 0.00148 0.00527 0.00604 0.00687 Eigenvalues --- 0.01713 0.01934 0.01957 0.01958 0.01968 Eigenvalues --- 0.01983 0.01997 0.02021 0.02135 0.02406 Eigenvalues --- 0.03318 0.03632 0.04131 0.04165 0.04396 Eigenvalues --- 0.04592 0.05033 0.05525 0.05995 0.06902 Eigenvalues --- 0.10111 0.13222 0.14821 0.15615 0.15943 Eigenvalues --- 0.15995 0.16000 0.16002 0.16021 0.16303 Eigenvalues --- 0.16414 0.19270 0.19992 0.21961 0.22396 Eigenvalues --- 0.22686 0.23119 0.24001 0.24388 0.24914 Eigenvalues --- 0.27546 0.28911 0.31423 0.33727 0.34066 Eigenvalues --- 0.34351 0.34742 0.36003 0.36873 0.38656 Eigenvalues --- 0.40525 0.42601 0.43075 0.43285 0.43876 Eigenvalues --- 0.43986 0.44022 0.44043 0.44061 0.44124 Eigenvalues --- 0.44254 0.44572 0.44661 0.46013 0.50340 Eigenvalues --- 0.52409 0.53624 0.55174 0.66537 0.98428 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.43288 -0.44979 0.13495 -0.03679 0.01465 DIIS coeff's: -0.15054 0.08815 -0.01607 -0.05481 0.03736 Cosine: 0.925 > 0.500 Length: 1.649 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01221807 RMS(Int)= 0.00020677 Iteration 2 RMS(Cart)= 0.00024578 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66453 -0.00000 -0.00000 -0.00000 -0.00000 2.66453 R2 2.62561 0.00000 -0.00000 0.00000 -0.00000 2.62561 R3 2.05359 -0.00000 -0.00000 -0.00001 -0.00001 2.05358 R4 2.62733 0.00000 0.00000 0.00000 0.00000 2.62734 R5 2.05357 -0.00000 0.00000 -0.00001 -0.00001 2.05356 R6 2.65672 0.00000 -0.00001 0.00000 -0.00001 2.65671 R7 2.05458 -0.00001 -0.00001 -0.00001 -0.00002 2.05456 R8 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R9 2.05464 -0.00000 -0.00000 -0.00001 -0.00001 2.05463 R10 2.59632 0.00002 -0.00000 0.00001 0.00000 2.59632 R11 2.61452 -0.00001 -0.00002 -0.00002 -0.00004 2.61448 R12 2.04065 0.00000 -0.00000 -0.00001 -0.00002 2.04063 R13 2.84266 0.00000 -0.00006 -0.00001 -0.00007 2.84259 R14 2.91033 -0.00007 0.00090 -0.00009 0.00081 2.91114 R15 2.08367 0.00003 0.00012 0.00003 0.00015 2.08382 R16 2.06781 -0.00003 -0.00005 0.00002 -0.00004 2.06778 R17 2.68855 -0.00000 -0.00001 -0.00000 -0.00001 2.68854 R18 2.72928 -0.00001 0.00001 -0.00000 0.00000 2.72928 R19 2.60629 0.00000 0.00001 0.00000 0.00001 2.60630 R20 2.90620 0.00019 0.00046 -0.00006 0.00040 2.90660 R21 2.76490 -0.00003 -0.00112 0.00004 -0.00108 2.76382 R22 2.07809 0.00009 0.00008 0.00003 0.00011 2.07819 R23 2.56932 -0.00001 -0.00028 -0.00005 -0.00033 2.56899 R24 2.28863 0.00001 0.00009 -0.00000 0.00009 2.28871 R25 1.92432 -0.00004 -0.00004 0.00002 -0.00002 1.92430 R26 1.92739 -0.00001 -0.00006 0.00002 -0.00004 1.92735 R27 1.90425 -0.00000 0.00000 -0.00001 -0.00000 1.90425 R28 1.84451 0.00001 0.00010 -0.00001 0.00009 1.84459 A1 2.11338 0.00000 -0.00000 0.00000 0.00000 2.11339 A2 2.08153 0.00000 0.00000 -0.00000 -0.00000 2.08153 A3 2.08827 -0.00000 -0.00000 -0.00000 -0.00000 2.08827 A4 2.11430 -0.00000 0.00001 -0.00001 0.00000 2.11430 A5 2.08509 0.00000 -0.00001 0.00000 -0.00001 2.08508 A6 2.08380 0.00000 -0.00000 0.00001 0.00000 2.08380 A7 2.08031 0.00000 -0.00002 0.00001 -0.00001 2.08030 A8 2.09943 -0.00000 0.00001 -0.00001 -0.00000 2.09943 A9 2.10344 -0.00000 0.00001 0.00000 0.00001 2.10345 A10 2.05155 0.00000 -0.00001 0.00000 -0.00001 2.05154 A11 2.11453 0.00000 0.00000 0.00000 0.00001 2.11454 A12 2.11711 -0.00000 0.00000 -0.00000 0.00000 2.11711 A13 1.91720 -0.00001 -0.00003 -0.00000 -0.00003 1.91717 A14 2.24613 -0.00003 -0.00004 -0.00003 -0.00008 2.24605 A15 2.11986 0.00003 0.00007 0.00003 0.00010 2.11996 A16 2.00636 0.00005 0.00028 0.00001 0.00029 2.00665 A17 1.93746 -0.00001 -0.00034 -0.00001 -0.00035 1.93711 A18 1.90991 0.00001 0.00001 0.00001 0.00003 1.90993 A19 1.88617 -0.00002 -0.00023 0.00007 -0.00016 1.88600 A20 1.87361 -0.00004 -0.00057 -0.00006 -0.00063 1.87298 A21 1.84221 0.00001 0.00090 -0.00002 0.00088 1.84308 A22 2.07132 -0.00000 0.00003 -0.00001 0.00001 2.07133 A23 2.33812 -0.00000 -0.00000 0.00002 0.00002 2.33814 A24 1.87374 0.00001 -0.00002 -0.00001 -0.00003 1.87371 A25 2.13551 0.00000 -0.00001 0.00001 -0.00000 2.13551 A26 2.28088 0.00000 0.00001 -0.00001 -0.00001 2.28087 A27 1.86679 -0.00000 0.00000 0.00000 0.00001 1.86680 A28 2.24269 0.00002 0.00010 -0.00002 0.00008 2.24278 A29 1.85622 -0.00000 0.00003 0.00000 0.00003 1.85625 A30 2.18422 -0.00002 -0.00013 0.00001 -0.00012 2.18410 A31 1.91239 -0.00008 -0.00151 -0.00004 -0.00154 1.91085 A32 1.94631 -0.00002 0.00014 0.00010 0.00025 1.94655 A33 1.87815 0.00002 -0.00155 0.00004 -0.00151 1.87664 A34 2.01356 0.00017 0.00348 -0.00005 0.00342 2.01699 A35 1.83199 -0.00004 -0.00163 -0.00009 -0.00173 1.83026 A36 1.87284 -0.00005 0.00068 0.00004 0.00072 1.87356 A37 1.96297 0.00012 0.00214 -0.00002 0.00213 1.96510 A38 2.19047 -0.00000 -0.00224 -0.00008 -0.00232 2.18816 A39 2.12932 -0.00012 0.00002 0.00010 0.00013 2.12944 A40 1.91533 0.00000 0.00022 -0.00004 0.00019 1.91551 A41 1.90804 -0.00002 0.00004 0.00004 0.00008 1.90811 A42 1.84644 -0.00001 -0.00092 -0.00001 -0.00092 1.84552 A43 1.91082 0.00001 0.00002 0.00000 0.00002 1.91084 A44 2.18235 -0.00000 -0.00002 0.00000 -0.00002 2.18233 A45 2.18994 -0.00001 -0.00000 -0.00001 -0.00002 2.18992 A46 1.84507 -0.00003 -0.00054 -0.00003 -0.00056 1.84450 D1 -0.00097 -0.00000 -0.00006 0.00004 -0.00002 -0.00098 D2 3.14090 -0.00000 0.00000 0.00001 0.00001 3.14091 D3 3.14137 -0.00000 -0.00010 0.00003 -0.00007 3.14130 D4 0.00005 0.00000 -0.00004 -0.00000 -0.00004 0.00001 D5 0.00124 0.00000 0.00002 0.00001 0.00003 0.00127 D6 -3.13997 0.00000 -0.00011 -0.00001 -0.00013 -3.14010 D7 -3.14110 0.00000 0.00006 0.00003 0.00009 -3.14101 D8 0.00087 0.00000 -0.00007 0.00000 -0.00007 0.00081 D9 0.00100 0.00000 0.00007 -0.00006 0.00001 0.00101 D10 -3.14125 0.00000 0.00005 -0.00001 0.00003 -3.14122 D11 -3.14086 -0.00000 0.00001 -0.00003 -0.00002 -3.14089 D12 0.00007 0.00000 -0.00002 0.00002 0.00000 0.00007 D13 -0.00156 -0.00000 0.00000 -0.00004 -0.00004 -0.00161 D14 3.13601 -0.00000 -0.00008 -0.00007 -0.00014 3.13587 D15 3.13965 -0.00000 0.00014 -0.00002 0.00012 3.13976 D16 -0.00596 -0.00000 0.00006 -0.00004 0.00002 -0.00595 D17 -0.00139 0.00000 -0.00004 0.00003 -0.00001 -0.00140 D18 -3.14045 0.00000 -0.00005 0.00003 -0.00002 -3.14047 D19 3.14087 -0.00000 -0.00002 -0.00002 -0.00004 3.14083 D20 0.00180 0.00000 -0.00003 -0.00001 -0.00005 0.00175 D21 3.13464 -0.00001 -0.00023 -0.00018 -0.00042 3.13422 D22 0.00400 -0.00000 -0.00008 -0.00003 -0.00011 0.00389 D23 -0.00499 -0.00001 -0.00028 -0.00010 -0.00038 -0.00537 D24 -3.13563 -0.00000 -0.00013 0.00006 -0.00008 -3.13570 D25 -0.00240 0.00000 0.00014 0.00006 0.00019 -0.00221 D26 3.12678 -0.00001 -0.00085 -0.00035 -0.00120 3.12558 D27 3.13740 0.00000 0.00018 -0.00002 0.00016 3.13756 D28 -0.01661 -0.00001 -0.00080 -0.00043 -0.00123 -0.01784 D29 0.60046 0.00001 0.00047 -0.00055 -0.00007 0.60039 D30 -2.55399 -0.00000 0.00030 -0.00073 -0.00043 -2.55442 D31 -1.54694 0.00000 0.00085 -0.00064 0.00021 -1.54674 D32 1.58179 -0.00000 0.00067 -0.00082 -0.00015 1.58164 D33 2.70986 -0.00001 -0.00006 -0.00061 -0.00067 2.70919 D34 -0.44459 -0.00001 -0.00023 -0.00079 -0.00103 -0.44561 D35 2.85395 -0.00009 -0.00261 -0.00001 -0.00263 2.85133 D36 -1.17826 0.00006 0.00091 -0.00004 0.00088 -1.17738 D37 0.87120 -0.00000 0.00088 0.00010 0.00097 0.87217 D38 -1.25464 -0.00008 -0.00305 0.00003 -0.00301 -1.25766 D39 0.99633 0.00007 0.00048 0.00001 0.00049 0.99682 D40 3.04579 0.00000 0.00044 0.00014 0.00059 3.04638 D41 0.72480 -0.00010 -0.00239 0.00001 -0.00238 0.72242 D42 2.97578 0.00005 0.00113 -0.00001 0.00112 2.97690 D43 -1.25795 -0.00002 0.00110 0.00012 0.00121 -1.25673 D44 0.00169 0.00000 0.00001 0.00002 0.00003 0.00172 D45 3.14128 -0.00000 0.00002 0.00002 0.00004 3.14132 D46 -3.13688 0.00000 0.00007 0.00004 0.00011 -3.13677 D47 0.00271 -0.00000 0.00008 0.00004 0.00012 0.00283 D48 3.14117 0.00000 0.00008 0.00002 0.00009 3.14126 D49 0.01006 0.00001 0.00022 0.00016 0.00038 0.01045 D50 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D51 -3.13522 0.00001 0.00015 0.00014 0.00029 -3.13493 D52 3.13907 -0.00000 -0.00012 -0.00006 -0.00018 3.13889 D53 0.00996 0.00001 0.00087 0.00035 0.00122 0.01117 D54 -0.00029 -0.00000 -0.00013 -0.00006 -0.00019 -0.00048 D55 -3.12940 0.00001 0.00086 0.00035 0.00121 -3.12819 D56 2.51932 0.00008 -0.03979 0.00019 -0.03959 2.47972 D57 -0.65298 -0.00007 -0.04198 0.00009 -0.04190 -0.69488 D58 0.30582 0.00004 -0.04148 0.00013 -0.04135 0.26447 D59 -2.86648 -0.00010 -0.04368 0.00003 -0.04365 -2.91013 D60 -1.75146 0.00004 -0.04313 0.00017 -0.04295 -1.79441 D61 1.35943 -0.00011 -0.04532 0.00007 -0.04526 1.31417 D62 -3.10451 0.00001 -0.00048 0.00023 -0.00025 -3.10476 D63 -1.08674 -0.00002 -0.00144 0.00022 -0.00121 -1.08795 D64 -0.90830 0.00002 0.00046 0.00022 0.00068 -0.90762 D65 1.10947 -0.00001 -0.00050 0.00021 -0.00029 1.10919 D66 1.12600 0.00003 0.00090 0.00010 0.00101 1.12700 D67 -3.13941 -0.00000 -0.00005 0.00009 0.00004 -3.13937 D68 3.10135 -0.00015 -0.00234 -0.00035 -0.00268 3.09866 D69 -0.01077 -0.00001 -0.00017 -0.00024 -0.00041 -0.01119 Item Value Threshold Converged? Maximum Force 0.000189 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.088263 0.010000 NO RMS Displacement 0.012224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410009 0.000000 3 C 1.389412 2.437571 0.000000 4 C 2.438997 1.390327 2.846432 0.000000 5 C 4.596958 4.589175 3.648283 3.628943 0.000000 6 C 4.664820 5.381960 3.293314 5.039291 2.592978 7 C 2.410893 2.803255 1.405873 2.471966 2.256349 8 C 2.766532 2.384976 2.433173 1.398745 2.255914 9 C 3.820758 4.217600 2.623281 3.650350 1.373915 10 C 6.018621 6.642307 4.674523 6.147642 3.112565 11 C 6.864586 7.698368 5.495996 7.397227 4.617356 12 N 6.882679 7.309614 5.587425 6.591960 3.088425 13 N 4.124032 3.720233 3.572727 2.524650 1.383523 14 O 8.159414 8.937847 6.781879 8.535932 5.446232 15 O 6.663837 7.660500 5.341542 7.573173 5.274699 16 H 1.086709 2.160338 2.145984 3.412885 5.629770 17 H 2.162524 1.086697 3.413014 2.144054 5.617488 18 H 2.153204 3.422466 1.087228 3.933583 4.212066 19 H 3.429439 2.163156 3.933697 1.087265 4.170256 20 H 5.675511 5.640979 4.690015 4.605507 1.079855 21 H 5.055378 5.812744 3.711585 5.513475 3.122514 22 H 4.334744 5.274611 2.961500 5.196686 3.413718 23 H 5.980111 6.509858 4.724716 5.973203 3.103184 24 H 7.785740 8.201437 6.491521 7.453678 3.917833 25 H 7.150987 7.636672 5.838560 6.970832 3.557823 26 H 4.875899 4.230427 4.493350 2.885832 2.128476 27 H 8.687084 9.563023 7.317171 9.263512 6.325363 6 7 8 9 10 6 C 0.000000 7 C 2.617159 0.000000 8 C 3.764985 1.422715 0.000000 9 C 1.504233 1.444273 2.309964 0.000000 10 C 1.540509 3.873861 4.806059 2.567594 0.000000 11 C 2.513877 5.006587 6.119588 3.870356 1.538108 12 N 2.483119 4.547939 5.194226 3.105576 1.462552 13 N 3.724487 2.251899 1.379196 2.256636 4.424518 14 O 3.631363 6.186974 7.204566 4.927411 2.412562 15 O 2.908662 5.160368 6.412487 4.289970 2.447322 16 H 5.394041 3.397446 3.853074 4.746108 6.765671 17 H 6.460256 3.889775 3.374983 5.302535 7.721575 18 H 3.107975 2.170476 3.427368 2.962439 4.491482 19 H 5.935259 3.459221 2.172295 4.479081 6.939621 20 H 3.004037 3.316205 3.275461 2.215527 3.040332 21 H 1.102710 3.152259 4.278331 2.160304 2.154622 22 H 1.094220 2.747316 4.083730 2.134285 2.138649 23 H 2.145410 3.890090 4.682708 2.720895 1.099733 24 H 3.367997 5.460056 6.061749 4.029366 2.045131 25 H 2.700812 4.876291 5.586906 3.471290 2.041232 26 H 4.647919 3.227732 2.128539 3.221891 5.193425 27 H 4.316728 6.867934 7.968438 5.693777 3.235601 11 12 13 14 15 11 C 0.000000 12 N 2.538965 0.000000 13 N 5.898045 4.462454 0.000000 14 O 1.359452 2.713568 6.797793 0.000000 15 O 1.211135 3.673061 6.437937 2.249524 0.000000 16 H 7.441735 7.731470 5.209603 8.765890 7.082699 17 H 8.756848 8.390098 4.644234 10.009372 8.672852 18 H 5.025960 5.566947 4.422373 6.339360 4.681306 19 H 8.267863 7.238916 2.865092 9.348787 8.522763 20 H 4.568506 2.548423 2.154039 5.151063 5.428318 21 H 2.828955 2.693167 4.235087 3.739517 3.238162 22 H 2.565462 3.394129 4.351447 3.870625 2.470379 23 H 2.107875 2.075472 4.280923 2.963818 2.815939 24 H 2.703583 1.018298 5.255319 2.441514 3.904454 25 H 2.780730 1.019910 4.912507 2.788771 3.871703 26 H 6.706178 5.037928 1.007685 7.510815 7.322695 27 H 1.875710 3.682437 7.657035 0.976117 2.266954 16 17 18 19 20 16 H 0.000000 17 H 2.475773 0.000000 18 H 2.475347 4.307406 0.000000 19 H 4.314595 2.486216 5.020843 0.000000 20 H 6.702997 6.650363 5.167836 5.018540 0.000000 21 H 5.725231 6.871596 3.435076 6.404935 3.437856 22 H 4.897336 6.311358 2.480673 6.184413 3.968511 23 H 6.750597 7.561220 4.650935 6.712407 3.056329 24 H 8.626537 9.276964 6.440996 8.059581 3.244162 25 H 7.960858 8.715768 5.744222 7.642445 3.067274 26 H 5.958315 5.016998 5.392784 2.841262 2.527590 27 H 9.203602 10.618534 6.758038 10.119999 6.092276 21 22 23 24 25 21 H 0.000000 22 H 1.749939 0.000000 23 H 3.047510 2.518378 0.000000 24 H 3.619353 4.157333 2.390153 0.000000 25 H 2.477313 3.626527 2.928663 1.625001 0.000000 26 H 5.128591 5.325942 4.989858 5.740933 5.504885 27 H 4.383089 4.357583 3.720274 3.397330 3.693603 26 27 26 H 0.000000 27 H 8.405780 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.327297 -1.850434 0.120211 2 6 0 4.262559 -0.826354 -0.134098 3 6 0 1.973946 -1.567935 0.258410 4 6 0 3.861748 0.499342 -0.256120 5 6 0 0.463989 1.744387 0.016509 6 6 0 -1.058132 -0.302281 0.483232 7 6 0 1.535637 -0.237375 0.140202 8 6 0 2.498289 0.778370 -0.116085 9 6 0 0.243506 0.403230 0.217319 10 6 0 -2.282645 0.301135 -0.230649 11 6 0 -3.434530 -0.718122 -0.223442 12 7 0 -2.609796 1.626973 0.292975 13 7 0 1.813396 1.973487 -0.185357 14 8 0 -4.647892 -0.133673 -0.038291 15 8 0 -3.316233 -1.911039 -0.396080 16 1 0 3.674174 -2.876404 0.209645 17 1 0 5.314952 -1.076982 -0.236877 18 1 0 1.264224 -2.367570 0.455751 19 1 0 4.582698 1.289146 -0.452558 20 1 0 -0.252652 2.552099 0.005790 21 1 0 -1.275075 -0.336844 1.563838 22 1 0 -0.977794 -1.346321 0.165673 23 1 0 -2.020509 0.423161 -1.291690 24 1 0 -3.441894 1.984965 -0.172197 25 1 0 -2.856343 1.548853 1.279549 26 1 0 2.226350 2.874440 -0.367514 27 1 0 -5.300314 -0.857831 -0.090700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4632070 0.2961699 0.2506313 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0473915180 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355769087 A.U. after 11 cycles Convg = 0.4699D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000032764 RMS 0.000008295 Step number 43 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.77D-01 RLast= 1.04D-01 DXMaxT set to 3.13D-01 Eigenvalues --- 0.00051 0.00141 0.00525 0.00600 0.00623 Eigenvalues --- 0.01564 0.01934 0.01957 0.01959 0.01965 Eigenvalues --- 0.01982 0.01996 0.02022 0.02135 0.02398 Eigenvalues --- 0.03349 0.03598 0.04131 0.04158 0.04365 Eigenvalues --- 0.04442 0.04964 0.05534 0.06001 0.06862 Eigenvalues --- 0.10122 0.13232 0.13992 0.15609 0.15945 Eigenvalues --- 0.15995 0.15998 0.16006 0.16014 0.16293 Eigenvalues --- 0.16398 0.19202 0.20046 0.21977 0.22429 Eigenvalues --- 0.22688 0.23391 0.24120 0.24204 0.24990 Eigenvalues --- 0.27381 0.28015 0.31331 0.33860 0.34096 Eigenvalues --- 0.34425 0.34773 0.35852 0.37087 0.38657 Eigenvalues --- 0.40501 0.42180 0.42940 0.43295 0.43873 Eigenvalues --- 0.43987 0.44015 0.44046 0.44062 0.44106 Eigenvalues --- 0.44254 0.44471 0.44647 0.45890 0.48484 Eigenvalues --- 0.52409 0.53624 0.55136 0.66185 0.98422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.48435 -0.44740 0.09519 -0.13459 -0.02677 DIIS coeff's: -0.05757 0.13551 -0.06832 -0.00435 -0.07758 DIIS coeff's: 0.10153 Cosine: 0.702 > 0.500 Length: 5.593 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00546022 RMS(Int)= 0.00004200 Iteration 2 RMS(Cart)= 0.00004882 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66453 -0.00000 -0.00001 0.00000 -0.00000 2.66453 R2 2.62561 -0.00000 0.00001 -0.00001 0.00000 2.62561 R3 2.05358 -0.00000 -0.00001 0.00000 -0.00000 2.05358 R4 2.62734 0.00000 0.00001 -0.00000 0.00000 2.62734 R5 2.05356 -0.00000 -0.00001 0.00000 -0.00001 2.05355 R6 2.65671 0.00000 0.00001 0.00001 0.00001 2.65673 R7 2.05456 -0.00000 -0.00001 0.00000 -0.00001 2.05456 R8 2.64324 -0.00000 -0.00001 0.00000 -0.00000 2.64324 R9 2.05463 -0.00000 -0.00001 0.00000 -0.00001 2.05463 R10 2.59632 0.00001 0.00001 0.00001 0.00003 2.59635 R11 2.61448 -0.00001 -0.00004 0.00001 -0.00003 2.61445 R12 2.04063 0.00000 0.00000 0.00001 0.00001 2.04064 R13 2.84259 0.00001 0.00001 0.00002 0.00004 2.84263 R14 2.91114 -0.00000 -0.00045 0.00001 -0.00044 2.91070 R15 2.08382 0.00001 -0.00007 0.00002 -0.00005 2.08377 R16 2.06778 0.00001 0.00006 -0.00001 0.00005 2.06782 R17 2.68854 -0.00000 0.00000 -0.00000 0.00000 2.68855 R18 2.72928 -0.00001 -0.00001 -0.00000 -0.00001 2.72927 R19 2.60630 0.00000 -0.00001 0.00001 -0.00000 2.60630 R20 2.90660 -0.00003 -0.00021 -0.00004 -0.00025 2.90635 R21 2.76382 0.00001 0.00059 0.00001 0.00060 2.76442 R22 2.07819 -0.00001 -0.00008 -0.00003 -0.00010 2.07809 R23 2.56899 0.00003 0.00022 -0.00000 0.00022 2.56921 R24 2.28871 -0.00001 -0.00006 -0.00001 -0.00007 2.28865 R25 1.92430 0.00001 0.00004 -0.00001 0.00004 1.92434 R26 1.92735 0.00001 0.00005 -0.00001 0.00004 1.92739 R27 1.90425 -0.00000 -0.00001 0.00001 -0.00000 1.90425 R28 1.84459 0.00001 -0.00000 -0.00002 -0.00002 1.84457 A1 2.11339 0.00000 0.00001 0.00000 0.00001 2.11339 A2 2.08153 -0.00000 0.00000 0.00000 0.00000 2.08153 A3 2.08827 -0.00000 -0.00001 -0.00000 -0.00001 2.08826 A4 2.11430 -0.00000 -0.00001 -0.00000 -0.00001 2.11429 A5 2.08508 0.00000 0.00001 -0.00000 0.00001 2.08509 A6 2.08380 0.00000 0.00000 0.00000 0.00000 2.08380 A7 2.08030 0.00000 0.00000 0.00001 0.00001 2.08031 A8 2.09943 -0.00000 -0.00002 -0.00001 -0.00003 2.09940 A9 2.10345 0.00000 0.00002 0.00000 0.00002 2.10347 A10 2.05154 0.00000 -0.00000 0.00000 0.00000 2.05154 A11 2.11454 0.00000 -0.00000 0.00000 -0.00000 2.11454 A12 2.11711 -0.00000 0.00000 -0.00000 0.00000 2.11711 A13 1.91717 -0.00001 0.00001 -0.00002 -0.00001 1.91716 A14 2.24605 -0.00001 -0.00012 -0.00001 -0.00013 2.24592 A15 2.11996 0.00002 0.00011 0.00003 0.00014 2.12010 A16 2.00665 0.00002 -0.00005 -0.00000 -0.00005 2.00660 A17 1.93711 -0.00000 0.00010 0.00005 0.00014 1.93725 A18 1.90993 -0.00001 -0.00004 -0.00004 -0.00008 1.90985 A19 1.88600 -0.00001 0.00016 0.00001 0.00017 1.88617 A20 1.87298 -0.00001 0.00021 -0.00001 0.00020 1.87318 A21 1.84308 0.00000 -0.00041 0.00001 -0.00041 1.84268 A22 2.07133 -0.00000 -0.00002 -0.00001 -0.00003 2.07130 A23 2.33814 0.00000 0.00002 0.00000 0.00003 2.33817 A24 1.87371 0.00000 -0.00001 0.00001 -0.00000 1.87371 A25 2.13551 0.00000 0.00002 0.00000 0.00002 2.13553 A26 2.28087 -0.00000 -0.00002 0.00001 -0.00002 2.28086 A27 1.86680 -0.00000 0.00001 -0.00001 -0.00000 1.86680 A28 2.24278 0.00000 0.00004 -0.00005 -0.00001 2.24277 A29 1.85625 0.00000 -0.00001 0.00001 0.00000 1.85625 A30 2.18410 -0.00000 -0.00003 0.00004 0.00000 2.18410 A31 1.91085 0.00001 0.00055 0.00006 0.00063 1.91148 A32 1.94655 0.00001 -0.00000 -0.00004 -0.00005 1.94650 A33 1.87664 -0.00000 0.00079 0.00004 0.00084 1.87748 A34 2.01699 -0.00003 -0.00180 -0.00001 -0.00180 2.01518 A35 1.83026 0.00000 0.00092 -0.00006 0.00089 1.83115 A36 1.87356 0.00001 -0.00029 0.00001 -0.00029 1.87327 A37 1.96510 -0.00002 -0.00103 0.00000 -0.00103 1.96407 A38 2.18816 -0.00001 0.00100 0.00004 0.00103 2.18919 A39 2.12944 0.00003 0.00008 -0.00004 0.00004 2.12949 A40 1.91551 -0.00000 -0.00024 0.00008 -0.00016 1.91535 A41 1.90811 -0.00001 -0.00004 -0.00004 -0.00009 1.90803 A42 1.84552 0.00000 0.00036 0.00005 0.00041 1.84593 A43 1.91084 0.00001 -0.00001 0.00002 0.00001 1.91085 A44 2.18233 -0.00000 0.00002 -0.00001 0.00000 2.18233 A45 2.18992 -0.00000 -0.00001 -0.00002 -0.00003 2.18989 A46 1.84450 0.00001 0.00022 0.00004 0.00026 1.84477 D1 -0.00098 -0.00000 0.00003 -0.00004 -0.00001 -0.00099 D2 3.14091 -0.00000 0.00002 -0.00002 0.00000 3.14091 D3 3.14130 -0.00000 0.00005 -0.00000 0.00004 3.14134 D4 0.00001 0.00000 0.00003 0.00002 0.00005 0.00006 D5 0.00127 0.00000 -0.00001 0.00006 0.00005 0.00132 D6 -3.14010 0.00000 0.00006 0.00005 0.00011 -3.13998 D7 -3.14101 0.00000 -0.00002 0.00002 -0.00000 -3.14101 D8 0.00081 0.00000 0.00005 0.00001 0.00006 0.00087 D9 0.00101 0.00000 -0.00001 0.00001 -0.00000 0.00101 D10 -3.14122 0.00000 -0.00002 0.00002 -0.00001 -3.14123 D11 -3.14089 -0.00000 -0.00000 -0.00001 -0.00001 -3.14090 D12 0.00007 0.00000 -0.00001 -0.00000 -0.00001 0.00006 D13 -0.00161 -0.00000 -0.00003 -0.00005 -0.00008 -0.00169 D14 3.13587 -0.00000 -0.00009 -0.00008 -0.00017 3.13570 D15 3.13976 -0.00000 -0.00010 -0.00005 -0.00015 3.13962 D16 -0.00595 -0.00000 -0.00016 -0.00008 -0.00023 -0.00618 D17 -0.00140 -0.00000 -0.00002 -0.00001 -0.00003 -0.00143 D18 -3.14047 0.00000 -0.00003 -0.00002 -0.00005 -3.14053 D19 3.14083 -0.00000 -0.00001 -0.00001 -0.00003 3.14080 D20 0.00175 0.00000 -0.00002 -0.00003 -0.00005 0.00170 D21 3.13422 -0.00001 -0.00043 -0.00006 -0.00048 3.13374 D22 0.00389 -0.00000 -0.00009 -0.00004 -0.00013 0.00376 D23 -0.00537 -0.00001 -0.00012 -0.00010 -0.00022 -0.00559 D24 -3.13570 -0.00000 0.00021 -0.00008 0.00013 -3.13557 D25 -0.00221 0.00000 0.00016 0.00008 0.00024 -0.00197 D26 3.12558 -0.00001 -0.00086 -0.00048 -0.00135 3.12423 D27 3.13756 0.00000 -0.00012 0.00012 -0.00000 3.13755 D28 -0.01784 -0.00001 -0.00114 -0.00044 -0.00159 -0.01943 D29 0.60039 0.00000 -0.00042 0.00012 -0.00030 0.60009 D30 -2.55442 -0.00000 -0.00082 0.00010 -0.00071 -2.55513 D31 -1.54674 -0.00000 -0.00068 0.00008 -0.00060 -1.54734 D32 1.58164 -0.00001 -0.00107 0.00006 -0.00101 1.58063 D33 2.70919 0.00000 -0.00021 0.00007 -0.00014 2.70905 D34 -0.44561 -0.00000 -0.00061 0.00005 -0.00055 -0.44617 D35 2.85133 0.00001 0.00170 -0.00020 0.00149 2.85282 D36 -1.17738 -0.00002 -0.00025 -0.00019 -0.00044 -1.17782 D37 0.87217 -0.00000 -0.00012 -0.00019 -0.00030 0.87187 D38 -1.25766 0.00001 0.00192 -0.00014 0.00178 -1.25588 D39 0.99682 -0.00001 -0.00002 -0.00013 -0.00015 0.99667 D40 3.04638 0.00000 0.00010 -0.00012 -0.00002 3.04636 D41 0.72242 0.00001 0.00163 -0.00013 0.00149 0.72391 D42 2.97690 -0.00001 -0.00032 -0.00012 -0.00044 2.97645 D43 -1.25673 0.00000 -0.00019 -0.00012 -0.00031 -1.25704 D44 0.00172 0.00000 0.00004 0.00003 0.00008 0.00180 D45 3.14132 -0.00000 0.00005 0.00004 0.00009 3.14141 D46 -3.13677 0.00000 0.00009 0.00005 0.00014 -3.13662 D47 0.00283 -0.00000 0.00010 0.00006 0.00016 0.00299 D48 3.14126 0.00000 0.00005 0.00001 0.00006 3.14132 D49 0.01045 0.00001 0.00037 0.00003 0.00040 0.01085 D50 -0.00412 0.00000 -0.00000 -0.00001 -0.00002 -0.00414 D51 -3.13493 0.00001 0.00032 0.00000 0.00032 -3.13461 D52 3.13889 -0.00000 -0.00015 -0.00008 -0.00022 3.13866 D53 0.01117 0.00001 0.00088 0.00049 0.00137 0.01254 D54 -0.00048 -0.00000 -0.00016 -0.00009 -0.00024 -0.00072 D55 -3.12819 0.00001 0.00087 0.00048 0.00135 -3.12684 D56 2.47972 -0.00001 0.01778 0.00007 0.01786 2.49758 D57 -0.69488 0.00001 0.01933 0.00012 0.01945 -0.67543 D58 0.26447 -0.00001 0.01875 0.00007 0.01883 0.28330 D59 -2.91013 0.00001 0.02030 0.00013 0.02042 -2.88971 D60 -1.79441 -0.00000 0.01948 0.00011 0.01958 -1.77483 D61 1.31417 0.00002 0.02102 0.00016 0.02117 1.33534 D62 -3.10476 0.00001 0.00040 0.00010 0.00050 -3.10427 D63 -1.08795 0.00001 0.00067 0.00018 0.00086 -1.08710 D64 -0.90762 0.00000 -0.00032 0.00014 -0.00018 -0.90780 D65 1.10919 0.00000 -0.00004 0.00022 0.00018 1.10937 D66 1.12700 -0.00001 -0.00038 0.00007 -0.00032 1.12669 D67 -3.13937 -0.00001 -0.00011 0.00015 0.00004 -3.13933 D68 3.09866 0.00001 0.00180 -0.00016 0.00166 3.10032 D69 -0.01119 -0.00001 0.00032 -0.00021 0.00010 -0.01109 Item Value Threshold Converged? Maximum Force 0.000033 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.040419 0.010000 NO RMS Displacement 0.005459 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410007 0.000000 3 C 1.389413 2.437575 0.000000 4 C 2.438989 1.390328 2.846427 0.000000 5 C 4.596966 4.589180 3.648300 3.628932 0.000000 6 C 4.664864 5.382002 3.293359 5.039315 2.593005 7 C 2.410907 2.803279 1.405880 2.471979 2.256354 8 C 2.766519 2.384976 2.433161 1.398742 2.255910 9 C 3.820770 4.217613 2.623295 3.650348 1.373929 10 C 6.018688 6.642351 4.674570 6.147626 3.112316 11 C 6.866081 7.699670 5.497385 7.398180 4.617234 12 N 6.882860 7.309815 5.587589 6.592154 3.088589 13 N 4.124020 3.720227 3.572720 2.524637 1.383508 14 O 8.163281 8.940194 6.786230 8.536871 5.445763 15 O 6.664244 7.661943 5.340990 7.574997 5.274984 16 H 1.086707 2.160335 2.145977 3.412878 5.629775 17 H 2.162523 1.086693 3.413016 2.144055 5.617486 18 H 2.153186 3.422455 1.087224 3.933574 4.212113 19 H 3.429428 2.163153 3.933688 1.087262 4.170230 20 H 5.675519 5.641017 4.690006 4.605554 1.079861 21 H 5.054887 5.812365 3.711093 5.513232 3.122848 22 H 4.334860 5.274710 2.961618 5.196748 3.413695 23 H 5.981382 6.511019 4.725929 5.974133 3.103136 24 H 7.786099 8.201877 6.491810 7.454134 3.918101 25 H 7.150295 7.636025 5.837907 6.970274 3.557723 26 H 4.875859 4.230387 4.493322 2.885788 2.128463 27 H 8.691511 9.566096 7.321811 9.265186 6.325155 6 7 8 9 10 6 C 0.000000 7 C 2.617172 0.000000 8 C 3.765002 1.422717 0.000000 9 C 1.504254 1.444265 2.309959 0.000000 10 C 1.540278 3.873802 4.806000 2.567376 0.000000 11 C 2.514136 5.007489 6.120308 3.870690 1.537974 12 N 2.483144 4.548090 5.194412 3.105709 1.462870 13 N 3.724497 2.251896 1.379194 2.256630 4.424401 14 O 3.636476 6.189630 7.205402 4.929570 2.411714 15 O 2.904109 5.160286 6.413748 4.288928 2.447810 16 H 5.394080 3.397452 3.853059 4.746115 6.765767 17 H 6.460296 3.889795 3.374980 5.302544 7.721628 18 H 3.108055 2.170490 3.427363 2.962483 4.491607 19 H 5.935272 3.459227 2.172291 4.479070 6.939585 20 H 3.003941 3.316191 3.275504 2.215476 3.039872 21 H 1.102684 3.151976 4.278174 2.160405 2.154526 22 H 1.094244 2.747363 4.083770 2.134260 2.138613 23 H 2.145801 3.891007 4.683491 2.721295 1.099679 24 H 3.367920 5.460344 6.062158 4.029535 2.045317 25 H 2.700438 4.875735 5.586419 3.470956 2.041469 26 H 4.647928 3.227716 2.128519 3.221880 5.193149 27 H 4.320769 6.870827 7.969822 5.695829 3.235132 11 12 13 14 15 11 C 0.000000 12 N 2.537675 0.000000 13 N 5.898284 4.462641 0.000000 14 O 1.359566 2.713136 6.797014 0.000000 15 O 1.211100 3.670667 6.439370 2.249622 0.000000 16 H 7.443422 7.731638 5.209589 8.770621 7.082798 17 H 8.758229 8.390299 4.644223 10.011654 8.674615 18 H 5.027579 5.567119 4.422383 6.345372 4.679362 19 H 8.268685 7.239107 2.865072 9.348762 8.525132 20 H 4.567705 2.548426 2.154113 5.148979 5.428354 21 H 2.828527 2.693170 4.235149 3.750484 3.226542 22 H 2.566713 3.394320 4.351462 3.875731 2.467476 23 H 2.108413 2.075493 4.281315 2.955021 2.824904 24 H 2.701788 1.018318 5.255741 2.435009 3.904268 25 H 2.779130 1.019931 4.912207 2.796238 3.863751 26 H 6.706104 5.038107 1.007685 7.508746 7.324522 27 H 1.875980 3.681223 7.656818 0.976106 2.267338 16 17 18 19 20 16 H 0.000000 17 H 2.475776 0.000000 18 H 2.475310 4.307388 0.000000 19 H 4.314588 2.486216 5.020830 0.000000 20 H 6.702995 6.650403 5.167834 5.018596 0.000000 21 H 5.724657 6.871196 3.434484 6.404749 3.438274 22 H 4.897458 6.311456 2.480866 6.184459 3.968362 23 H 6.751957 7.562413 4.652255 6.713222 3.055606 24 H 8.626874 9.277427 6.441239 8.060071 3.244245 25 H 7.960113 8.715094 5.743577 7.641926 3.067376 26 H 5.958272 5.016951 5.392776 2.841209 2.527714 27 H 9.208942 10.621657 6.764170 10.120831 6.090464 21 22 23 24 25 21 H 0.000000 22 H 1.749668 0.000000 23 H 3.047807 2.519138 0.000000 24 H 3.619216 4.157414 2.389928 0.000000 25 H 2.476875 3.626275 2.928671 1.625287 0.000000 26 H 5.128935 5.325857 4.989721 5.741296 5.504847 27 H 4.390959 4.362391 3.714777 3.391875 3.697106 26 27 26 H 0.000000 27 H 8.404413 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.328511 -1.849931 0.116204 2 6 0 4.263305 -0.825021 -0.136457 3 6 0 1.975057 -1.568251 0.255084 4 6 0 3.861906 0.500713 -0.256128 5 6 0 0.463643 1.743835 0.018844 6 6 0 -1.057555 -0.304238 0.482557 7 6 0 1.536141 -0.237680 0.139189 8 6 0 2.498348 0.778909 -0.115428 9 6 0 0.243741 0.402232 0.217402 10 6 0 -2.282390 0.300170 -0.229432 11 6 0 -3.435141 -0.717906 -0.222316 12 7 0 -2.610044 1.624897 0.297567 13 7 0 1.812957 1.973865 -0.182486 14 8 0 -4.649401 -0.128932 -0.057693 15 8 0 -3.317141 -1.913250 -0.377210 16 1 0 3.675834 -2.875902 0.203857 17 1 0 5.315787 -1.075021 -0.239821 18 1 0 1.265743 -2.368533 0.451239 19 1 0 4.582488 1.291163 -0.451289 20 1 0 -0.253442 2.551179 0.009630 21 1 0 -1.273928 -0.341374 1.563165 22 1 0 -0.976899 -1.347666 0.162991 23 1 0 -2.021530 0.425031 -1.290401 24 1 0 -3.442751 1.983289 -0.166249 25 1 0 -2.855444 1.544342 1.284252 26 1 0 2.225396 2.875146 -0.364191 27 1 0 -5.302705 -0.852523 -0.106626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4642493 0.2960981 0.2505535 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0479356674 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355768325 A.U. after 10 cycles Convg = 0.5571D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000113021 RMS 0.000022931 Step number 44 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.32D+00 RLast= 4.83D-02 DXMaxT set to 1.57D-01 Eigenvalues --- 0.00050 0.00138 0.00478 0.00574 0.00620 Eigenvalues --- 0.01524 0.01934 0.01957 0.01959 0.01965 Eigenvalues --- 0.01982 0.01995 0.02020 0.02134 0.02386 Eigenvalues --- 0.03300 0.03459 0.04132 0.04152 0.04346 Eigenvalues --- 0.04423 0.04956 0.05529 0.05980 0.06916 Eigenvalues --- 0.10136 0.13192 0.13864 0.15647 0.15955 Eigenvalues --- 0.15995 0.15999 0.16007 0.16024 0.16296 Eigenvalues --- 0.16386 0.19200 0.20008 0.21978 0.22439 Eigenvalues --- 0.22674 0.23367 0.24182 0.24481 0.25258 Eigenvalues --- 0.27323 0.27954 0.31314 0.33999 0.34311 Eigenvalues --- 0.34668 0.35100 0.35935 0.37172 0.38661 Eigenvalues --- 0.40494 0.42180 0.42910 0.43319 0.43868 Eigenvalues --- 0.43988 0.44021 0.44045 0.44061 0.44102 Eigenvalues --- 0.44262 0.44493 0.44773 0.45836 0.48030 Eigenvalues --- 0.52389 0.53628 0.55119 0.66224 0.98454 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.57257 -0.26008 0.10594 -0.52312 0.07229 DIIS coeff's: 0.03886 0.00195 0.00576 -0.01173 0.00839 DIIS coeff's: -0.02790 0.01707 Cosine: 0.908 > 0.500 Length: 1.931 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00615895 RMS(Int)= 0.00005354 Iteration 2 RMS(Cart)= 0.00006277 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66453 0.00000 -0.00000 0.00000 0.00000 2.66453 R2 2.62561 0.00000 -0.00000 -0.00000 -0.00000 2.62561 R3 2.05358 0.00000 -0.00001 0.00001 -0.00000 2.05358 R4 2.62734 0.00000 0.00000 -0.00000 0.00000 2.62734 R5 2.05355 0.00000 -0.00001 0.00001 0.00000 2.05355 R6 2.65673 -0.00000 -0.00001 0.00000 -0.00000 2.65672 R7 2.05456 0.00000 -0.00001 0.00001 -0.00000 2.05455 R8 2.64324 0.00000 -0.00000 0.00000 -0.00000 2.64324 R9 2.05463 0.00000 -0.00001 0.00001 -0.00000 2.05463 R10 2.59635 0.00001 0.00000 0.00000 0.00001 2.59635 R11 2.61445 0.00001 -0.00002 0.00001 -0.00001 2.61444 R12 2.04064 0.00000 -0.00001 0.00001 0.00000 2.04064 R13 2.84263 -0.00000 -0.00003 0.00001 -0.00002 2.84261 R14 2.91070 -0.00002 0.00040 0.00001 0.00041 2.91111 R15 2.08377 0.00001 0.00009 -0.00001 0.00008 2.08385 R16 2.06782 -0.00002 -0.00002 0.00001 -0.00002 2.06780 R17 2.68855 0.00000 -0.00001 0.00000 -0.00000 2.68854 R18 2.72927 -0.00000 0.00001 -0.00002 -0.00001 2.72926 R19 2.60630 0.00000 0.00001 0.00000 0.00001 2.60631 R20 2.90635 0.00011 0.00025 -0.00002 0.00024 2.90659 R21 2.76442 -0.00002 -0.00059 0.00000 -0.00059 2.76384 R22 2.07809 0.00005 0.00008 0.00000 0.00008 2.07817 R23 2.56921 -0.00001 -0.00016 -0.00001 -0.00017 2.56904 R24 2.28865 0.00001 0.00003 0.00001 0.00005 2.28870 R25 1.92434 -0.00003 -0.00002 -0.00001 -0.00003 1.92431 R26 1.92739 -0.00001 -0.00003 -0.00001 -0.00003 1.92736 R27 1.90425 0.00000 -0.00000 0.00000 0.00000 1.90425 R28 1.84457 0.00000 0.00003 0.00001 0.00004 1.84461 A1 2.11339 0.00000 0.00000 -0.00000 0.00000 2.11339 A2 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A3 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A4 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11429 A5 2.08509 -0.00000 -0.00000 -0.00000 -0.00000 2.08509 A6 2.08380 0.00000 0.00000 0.00000 0.00000 2.08381 A7 2.08031 -0.00000 -0.00001 -0.00000 -0.00001 2.08030 A8 2.09940 0.00000 -0.00000 0.00001 0.00000 2.09941 A9 2.10347 -0.00000 0.00001 -0.00001 0.00000 2.10347 A10 2.05154 -0.00000 -0.00001 0.00000 -0.00000 2.05154 A11 2.11454 0.00000 0.00000 0.00000 0.00001 2.11455 A12 2.11711 -0.00000 0.00000 -0.00001 -0.00000 2.11710 A13 1.91716 -0.00000 -0.00001 -0.00000 -0.00001 1.91715 A14 2.24592 -0.00001 -0.00004 -0.00001 -0.00004 2.24588 A15 2.12010 0.00001 0.00005 0.00001 0.00005 2.12015 A16 2.00660 0.00001 0.00018 -0.00002 0.00016 2.00677 A17 1.93725 -0.00000 -0.00018 0.00001 -0.00018 1.93707 A18 1.90985 0.00001 0.00000 0.00001 0.00002 1.90987 A19 1.88617 -0.00001 -0.00007 -0.00004 -0.00012 1.88605 A20 1.87318 -0.00001 -0.00034 0.00003 -0.00031 1.87287 A21 1.84268 0.00000 0.00043 0.00002 0.00045 1.84313 A22 2.07130 0.00000 0.00000 0.00000 0.00001 2.07131 A23 2.33817 -0.00000 0.00001 -0.00000 0.00001 2.33817 A24 1.87371 0.00000 -0.00001 -0.00000 -0.00001 1.87369 A25 2.13553 -0.00000 0.00000 -0.00000 -0.00000 2.13553 A26 2.28086 0.00000 -0.00000 -0.00000 -0.00000 2.28085 A27 1.86680 -0.00000 0.00000 0.00000 0.00001 1.86680 A28 2.24277 -0.00000 0.00003 -0.00003 0.00000 2.24277 A29 1.85625 -0.00000 0.00001 0.00001 0.00002 1.85627 A30 2.18410 0.00000 -0.00005 0.00003 -0.00002 2.18408 A31 1.91148 -0.00003 -0.00071 -0.00001 -0.00073 1.91076 A32 1.94650 -0.00003 0.00015 -0.00003 0.00012 1.94663 A33 1.87748 0.00001 -0.00081 -0.00001 -0.00082 1.87666 A34 2.01518 0.00010 0.00178 0.00002 0.00180 2.01698 A35 1.83115 -0.00003 -0.00097 0.00001 -0.00097 1.83019 A36 1.87327 -0.00003 0.00035 0.00002 0.00037 1.87364 A37 1.96407 0.00008 0.00111 -0.00001 0.00111 1.96517 A38 2.18919 0.00001 -0.00117 0.00000 -0.00117 2.18802 A39 2.12949 -0.00009 0.00002 0.00001 0.00002 2.12951 A40 1.91535 0.00001 0.00014 -0.00001 0.00013 1.91548 A41 1.90803 -0.00001 0.00006 -0.00004 0.00002 1.90805 A42 1.84593 -0.00001 -0.00044 -0.00001 -0.00045 1.84548 A43 1.91085 -0.00000 0.00001 -0.00001 0.00000 1.91085 A44 2.18233 0.00000 -0.00001 0.00000 -0.00001 2.18233 A45 2.18989 -0.00000 -0.00001 0.00000 -0.00002 2.18987 A46 1.84477 -0.00001 -0.00028 0.00000 -0.00027 1.84449 D1 -0.00099 0.00000 -0.00003 0.00007 0.00004 -0.00095 D2 3.14091 0.00000 0.00000 0.00002 0.00002 3.14093 D3 3.14134 -0.00000 -0.00005 0.00003 -0.00001 3.14133 D4 0.00006 -0.00000 -0.00001 -0.00001 -0.00003 0.00003 D5 0.00132 -0.00000 0.00002 -0.00003 -0.00000 0.00132 D6 -3.13998 -0.00000 -0.00005 -0.00002 -0.00007 -3.14005 D7 -3.14101 0.00000 0.00004 0.00000 0.00005 -3.14096 D8 0.00087 0.00000 -0.00003 0.00001 -0.00002 0.00085 D9 0.00101 -0.00000 0.00003 -0.00007 -0.00003 0.00097 D10 -3.14123 -0.00000 0.00002 -0.00005 -0.00003 -3.14125 D11 -3.14090 -0.00000 0.00000 -0.00002 -0.00002 -3.14091 D12 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 D13 -0.00169 0.00000 -0.00003 -0.00001 -0.00003 -0.00172 D14 3.13570 -0.00000 -0.00015 0.00003 -0.00012 3.13558 D15 3.13962 0.00000 0.00005 -0.00001 0.00003 3.13965 D16 -0.00618 -0.00000 -0.00007 0.00002 -0.00005 -0.00623 D17 -0.00143 0.00000 -0.00004 0.00003 -0.00000 -0.00144 D18 -3.14053 0.00000 -0.00004 -0.00002 -0.00005 -3.14058 D19 3.14080 0.00000 -0.00003 0.00002 -0.00001 3.14079 D20 0.00170 0.00000 -0.00003 -0.00003 -0.00006 0.00164 D21 3.13374 -0.00000 -0.00030 -0.00004 -0.00034 3.13340 D22 0.00376 -0.00000 -0.00008 -0.00003 -0.00011 0.00365 D23 -0.00559 -0.00000 -0.00023 -0.00004 -0.00027 -0.00586 D24 -3.13557 -0.00000 -0.00001 -0.00002 -0.00004 -3.13561 D25 -0.00197 0.00000 0.00017 0.00004 0.00020 -0.00176 D26 3.12423 -0.00000 -0.00104 -0.00017 -0.00121 3.12302 D27 3.13755 0.00000 0.00010 0.00003 0.00014 3.13769 D28 -0.01943 -0.00000 -0.00110 -0.00018 -0.00128 -0.02071 D29 0.60009 -0.00000 -0.00025 0.00006 -0.00018 0.59991 D30 -2.55513 -0.00000 -0.00050 0.00004 -0.00045 -2.55558 D31 -1.54734 0.00001 -0.00014 0.00013 -0.00001 -1.54734 D32 1.58063 0.00000 -0.00039 0.00011 -0.00028 1.58035 D33 2.70905 -0.00000 -0.00056 0.00009 -0.00046 2.70859 D34 -0.44617 -0.00000 -0.00081 0.00008 -0.00073 -0.44690 D35 2.85282 -0.00004 -0.00137 -0.00001 -0.00137 2.85145 D36 -1.17782 0.00004 0.00054 -0.00001 0.00054 -1.17728 D37 0.87187 -0.00000 0.00056 -0.00000 0.00055 0.87242 D38 -1.25588 -0.00004 -0.00154 -0.00005 -0.00158 -1.25746 D39 0.99667 0.00004 0.00038 -0.00005 0.00033 0.99700 D40 3.04636 -0.00000 0.00039 -0.00005 0.00034 3.04670 D41 0.72391 -0.00005 -0.00124 -0.00003 -0.00127 0.72264 D42 2.97645 0.00003 0.00067 -0.00003 0.00064 2.97709 D43 -1.25704 -0.00001 0.00069 -0.00003 0.00065 -1.25639 D44 0.00180 -0.00000 0.00003 0.00000 0.00004 0.00183 D45 3.14141 -0.00000 0.00003 0.00004 0.00008 3.14149 D46 -3.13662 0.00000 0.00012 -0.00002 0.00010 -3.13652 D47 0.00299 0.00000 0.00012 0.00002 0.00014 0.00313 D48 3.14132 0.00000 0.00008 -0.00003 0.00006 3.14138 D49 0.01085 0.00000 0.00029 -0.00001 0.00027 0.01112 D50 -0.00414 0.00000 -0.00003 0.00001 -0.00002 -0.00416 D51 -3.13461 0.00000 0.00018 0.00002 0.00020 -3.13442 D52 3.13866 -0.00000 -0.00018 0.00001 -0.00016 3.13850 D53 0.01254 0.00000 0.00103 0.00023 0.00126 0.01380 D54 -0.00072 -0.00000 -0.00018 -0.00003 -0.00021 -0.00093 D55 -3.12684 0.00000 0.00103 0.00018 0.00121 -3.12563 D56 2.49758 0.00005 -0.01994 0.00004 -0.01990 2.47768 D57 -0.67543 -0.00004 -0.02130 0.00005 -0.02125 -0.69668 D58 0.28330 0.00003 -0.02095 0.00007 -0.02088 0.26242 D59 -2.88971 -0.00005 -0.02231 0.00008 -0.02223 -2.91194 D60 -1.77483 0.00003 -0.02171 0.00003 -0.02168 -1.79651 D61 1.33534 -0.00006 -0.02307 0.00004 -0.02303 1.31232 D62 -3.10427 -0.00000 0.00006 0.00006 0.00011 -3.10415 D63 -1.08710 -0.00002 -0.00036 0.00002 -0.00035 -1.08744 D64 -0.90780 0.00001 0.00067 0.00004 0.00071 -0.90709 D65 1.10937 -0.00000 0.00025 -0.00000 0.00025 1.10962 D66 1.12669 0.00002 0.00074 0.00007 0.00082 1.12750 D67 -3.13933 0.00000 0.00032 0.00003 0.00036 -3.13897 D68 3.10032 -0.00008 -0.00174 -0.00003 -0.00177 3.09855 D69 -0.01109 -0.00000 -0.00041 -0.00004 -0.00045 -0.01153 Item Value Threshold Converged? Maximum Force 0.000113 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.045273 0.010000 NO RMS Displacement 0.006160 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410007 0.000000 3 C 1.389412 2.437577 0.000000 4 C 2.438991 1.390329 2.846432 0.000000 5 C 4.596972 4.589181 3.648312 3.628931 0.000000 6 C 4.664832 5.381968 3.293328 5.039282 2.592997 7 C 2.410900 2.803273 1.405878 2.471977 2.256369 8 C 2.766517 2.384973 2.433163 1.398742 2.255912 9 C 3.820761 4.217599 2.623293 3.650333 1.373931 10 C 6.019084 6.642769 4.674944 6.148044 3.112581 11 C 6.864997 7.698786 5.496339 7.397583 4.617337 12 N 6.882858 7.309808 5.587591 6.592145 3.088575 13 N 4.124026 3.720231 3.572731 2.524641 1.383503 14 O 8.159408 8.937996 6.781745 8.536144 5.446195 15 O 6.664519 7.661056 5.342199 7.573559 5.274616 16 H 1.086707 2.160335 2.145975 3.412879 5.629781 17 H 2.162521 1.086693 3.413015 2.144057 5.617487 18 H 2.153185 3.422455 1.087222 3.933577 4.212127 19 H 3.429432 2.163157 3.933693 1.087261 4.170221 20 H 5.675522 5.641030 4.690005 4.605575 1.079862 21 H 5.054627 5.812075 3.710858 5.512933 3.122728 22 H 4.335059 5.274859 2.961831 5.196845 3.413628 23 H 5.981195 6.510972 4.725679 5.974222 3.103272 24 H 7.786271 8.202080 6.491963 7.454359 3.918284 25 H 7.150329 7.635990 5.837971 6.970176 3.557604 26 H 4.875853 4.230380 4.493322 2.885783 2.128455 27 H 8.687147 9.563223 7.317109 9.263755 6.325332 6 7 8 9 10 6 C 0.000000 7 C 2.617143 0.000000 8 C 3.764969 1.422716 0.000000 9 C 1.504242 1.444261 2.309943 0.000000 10 C 1.540495 3.874189 4.806400 2.567683 0.000000 11 C 2.513771 5.006820 6.119862 3.870358 1.538100 12 N 2.483174 4.548092 5.194404 3.105711 1.462559 13 N 3.724474 2.251906 1.379202 2.256619 4.424769 14 O 3.630708 6.186883 7.204695 4.927156 2.412634 15 O 2.908957 5.160756 6.412778 4.290079 2.447223 16 H 5.394051 3.397446 3.853056 4.746108 6.766146 17 H 6.460261 3.889789 3.374979 5.302530 7.722051 18 H 3.108032 2.170489 3.427364 2.962487 4.491919 19 H 5.935237 3.459223 2.172288 4.479050 6.939998 20 H 3.003898 3.316197 3.275522 2.215456 3.039944 21 H 1.102724 3.151728 4.277891 2.160297 2.154658 22 H 1.094235 2.747479 4.083833 2.134255 2.138561 23 H 2.145402 3.890901 4.683589 2.721128 1.099719 24 H 3.368015 5.460524 6.062376 4.029684 2.045120 25 H 2.700600 4.875735 5.586318 3.470984 2.041194 26 H 4.647904 3.227716 2.128519 3.221863 5.193352 27 H 4.316212 6.867893 7.968592 5.693572 3.235651 11 12 13 14 15 11 C 0.000000 12 N 2.538963 0.000000 13 N 5.898249 4.462630 0.000000 14 O 1.359478 2.713336 6.797996 0.000000 15 O 1.211126 3.673153 6.438058 2.249580 0.000000 16 H 7.442170 7.731639 5.209594 8.765837 7.083482 17 H 8.757294 8.390292 4.644228 10.009564 8.673430 18 H 5.026321 5.567125 4.422392 6.339092 4.682150 19 H 8.268210 7.239091 2.865068 9.349084 8.523074 20 H 4.568142 2.548351 2.154139 5.150815 5.427840 21 H 2.828782 2.693363 4.234884 3.738108 3.238862 22 H 2.565304 3.394136 4.351461 3.870074 2.470569 23 H 2.107801 2.075527 4.281608 2.964746 2.815091 24 H 2.703350 1.018303 5.255981 2.441485 3.904083 25 H 2.780862 1.019913 4.912015 2.787958 3.872327 26 H 6.706064 5.038071 1.007687 7.510887 7.322360 27 H 1.875731 3.682294 7.657239 0.976126 2.267034 16 17 18 19 20 16 H 0.000000 17 H 2.475772 0.000000 18 H 2.475310 4.307386 0.000000 19 H 4.314592 2.486225 5.020832 0.000000 20 H 6.702996 6.650420 5.167824 5.018619 0.000000 21 H 5.724424 6.870904 3.434332 6.404441 3.438210 22 H 4.897682 6.311609 2.481135 6.184530 3.968188 23 H 6.751694 7.562373 4.651840 6.713397 3.055762 24 H 8.627030 9.277635 6.441347 8.060307 3.244356 25 H 7.960186 8.715056 5.743719 7.641778 3.067163 26 H 5.958265 5.016946 5.392774 2.841199 2.527758 27 H 9.203628 10.618779 6.757858 10.120315 6.092013 21 22 23 24 25 21 H 0.000000 22 H 1.749993 0.000000 23 H 3.047548 2.518147 0.000000 24 H 3.619362 4.157244 2.390389 0.000000 25 H 2.477219 3.626413 2.928670 1.624984 0.000000 26 H 5.128868 5.325750 4.989766 5.741445 5.504747 27 H 4.381955 4.357114 3.720890 3.397177 3.693179 26 27 26 H 0.000000 27 H 8.405806 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.327458 -1.850391 0.120767 2 6 0 4.262758 -0.826283 -0.133273 3 6 0 1.974043 -1.567959 0.258492 4 6 0 3.861921 0.499392 -0.255463 5 6 0 0.463978 1.744266 0.015491 6 6 0 -1.058163 -0.302396 0.482285 7 6 0 1.535689 -0.237433 0.140010 8 6 0 2.498401 0.778347 -0.115914 9 6 0 0.243488 0.403097 0.216336 10 6 0 -2.282881 0.301293 -0.230982 11 6 0 -3.434737 -0.717984 -0.223570 12 7 0 -2.609860 1.627006 0.293087 13 7 0 1.813502 1.973459 -0.185345 14 8 0 -4.647845 -0.133958 -0.035260 15 8 0 -3.316543 -1.910595 -0.398308 16 1 0 3.674349 -2.876338 0.210375 17 1 0 5.315192 -1.076867 -0.235701 18 1 0 1.264327 -2.367631 0.455670 19 1 0 4.582892 1.289229 -0.451664 20 1 0 -0.252852 2.551812 0.004396 21 1 0 -1.274756 -0.337458 1.562960 22 1 0 -0.977974 -1.346289 0.164156 23 1 0 -2.021187 0.423484 -1.292098 24 1 0 -3.442448 1.984850 -0.171335 25 1 0 -2.855613 1.548635 1.279842 26 1 0 2.226253 2.874124 -0.369389 27 1 0 -5.300304 -0.858074 -0.087932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4633520 0.2961456 0.2506191 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0414088401 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -686.355769127 A.U. after 10 cycles Convg = 0.9540D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000018653 RMS 0.000003990 Step number 45 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 5.30D-02 DXMaxT set to 1.57D-01 Eigenvalues --- 0.00055 0.00141 0.00306 0.00559 0.00636 Eigenvalues --- 0.01514 0.01934 0.01957 0.01958 0.01965 Eigenvalues --- 0.01981 0.01992 0.02019 0.02135 0.02346 Eigenvalues --- 0.02982 0.03392 0.04141 0.04204 0.04337 Eigenvalues --- 0.04419 0.04937 0.05497 0.05968 0.06996 Eigenvalues --- 0.10114 0.13209 0.13915 0.15674 0.15963 Eigenvalues --- 0.15996 0.15998 0.16003 0.16049 0.16274 Eigenvalues --- 0.16387 0.19197 0.19970 0.21959 0.22420 Eigenvalues --- 0.22640 0.23118 0.24145 0.24650 0.25343 Eigenvalues --- 0.27263 0.27795 0.31048 0.34018 0.34332 Eigenvalues --- 0.34546 0.34821 0.36203 0.36608 0.38573 Eigenvalues --- 0.40491 0.41629 0.42809 0.43290 0.43863 Eigenvalues --- 0.43988 0.44021 0.44035 0.44061 0.44104 Eigenvalues --- 0.44243 0.44516 0.44827 0.45591 0.46739 Eigenvalues --- 0.52365 0.53623 0.55090 0.66218 0.98462 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.13306 0.23960 -0.55203 0.25811 -0.17047 DIIS coeff's: 0.07900 0.00415 -0.00995 0.00713 -0.00613 DIIS coeff's: 0.00203 0.01166 0.00384 Cosine: 0.950 > 0.500 Length: 2.727 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00313738 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66453 0.00000 -0.00000 0.00000 0.00000 2.66453 R2 2.62561 -0.00000 0.00000 -0.00000 0.00000 2.62561 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.62734 -0.00000 0.00000 -0.00000 0.00000 2.62734 R5 2.05355 0.00000 -0.00000 0.00000 0.00000 2.05355 R6 2.65672 0.00000 0.00000 0.00000 0.00000 2.65673 R7 2.05455 0.00000 0.00000 0.00000 0.00000 2.05455 R8 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R9 2.05463 0.00000 -0.00000 0.00000 0.00000 2.05463 R10 2.59635 0.00000 0.00000 -0.00000 0.00000 2.59636 R11 2.61444 0.00000 0.00000 0.00000 0.00001 2.61445 R12 2.04064 0.00000 0.00001 -0.00000 0.00001 2.04065 R13 2.84261 0.00000 0.00001 0.00000 0.00001 2.84262 R14 2.91111 0.00001 -0.00023 0.00000 -0.00023 2.91089 R15 2.08385 -0.00000 -0.00002 -0.00001 -0.00003 2.08382 R16 2.06780 0.00000 0.00000 0.00000 0.00000 2.06781 R17 2.68854 -0.00000 0.00000 -0.00000 0.00000 2.68855 R18 2.72926 -0.00000 -0.00000 -0.00001 -0.00001 2.72925 R19 2.60631 -0.00000 0.00000 -0.00000 0.00000 2.60631 R20 2.90659 -0.00002 -0.00007 -0.00001 -0.00007 2.90651 R21 2.76384 0.00000 0.00025 0.00002 0.00027 2.76411 R22 2.07817 -0.00001 -0.00001 0.00000 -0.00000 2.07816 R23 2.56904 0.00001 0.00009 -0.00001 0.00009 2.56913 R24 2.28870 -0.00000 -0.00003 0.00000 -0.00002 2.28867 R25 1.92431 0.00000 0.00000 0.00000 0.00001 1.92432 R26 1.92736 0.00000 0.00001 0.00000 0.00002 1.92737 R27 1.90425 0.00000 0.00000 -0.00000 0.00000 1.90425 R28 1.84461 0.00000 -0.00002 0.00001 -0.00002 1.84459 A1 2.11339 -0.00000 0.00000 -0.00000 0.00000 2.11339 A2 2.08153 -0.00000 0.00000 -0.00000 0.00000 2.08153 A3 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A4 2.11429 0.00000 -0.00000 0.00000 -0.00000 2.11429 A5 2.08509 -0.00000 0.00000 -0.00000 0.00000 2.08509 A6 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A7 2.08030 0.00000 0.00000 0.00000 0.00000 2.08031 A8 2.09941 0.00000 -0.00000 0.00000 0.00000 2.09941 A9 2.10347 -0.00000 0.00000 -0.00000 -0.00000 2.10347 A10 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 A11 2.11455 -0.00000 -0.00000 -0.00000 -0.00000 2.11454 A12 2.11710 -0.00000 -0.00000 -0.00000 -0.00000 2.11710 A13 1.91715 -0.00000 0.00000 -0.00000 0.00000 1.91715 A14 2.24588 0.00000 -0.00001 0.00001 -0.00000 2.24588 A15 2.12015 0.00000 0.00000 -0.00001 -0.00000 2.12015 A16 2.00677 0.00000 -0.00006 -0.00001 -0.00006 2.00670 A17 1.93707 0.00000 0.00007 0.00001 0.00008 1.93715 A18 1.90987 -0.00000 0.00001 -0.00000 0.00000 1.90987 A19 1.88605 -0.00000 0.00006 -0.00002 0.00004 1.88609 A20 1.87287 0.00000 0.00014 0.00002 0.00015 1.87302 A21 1.84313 -0.00000 -0.00022 -0.00001 -0.00023 1.84291 A22 2.07131 -0.00000 -0.00001 0.00000 -0.00000 2.07131 A23 2.33817 -0.00000 -0.00000 -0.00000 -0.00000 2.33817 A24 1.87369 0.00000 0.00001 0.00000 0.00001 1.87370 A25 2.13553 -0.00000 0.00000 -0.00000 0.00000 2.13553 A26 2.28085 0.00000 -0.00000 0.00000 0.00000 2.28085 A27 1.86680 -0.00000 -0.00000 0.00000 -0.00000 1.86680 A28 2.24277 -0.00000 -0.00003 -0.00000 -0.00003 2.24274 A29 1.85627 0.00000 -0.00000 0.00000 -0.00000 1.85627 A30 2.18408 0.00000 0.00004 -0.00000 0.00004 2.18411 A31 1.91076 0.00001 0.00043 -0.00002 0.00041 1.91117 A32 1.94663 0.00000 -0.00003 -0.00002 -0.00005 1.94658 A33 1.87666 -0.00000 0.00038 -0.00001 0.00037 1.87703 A34 2.01698 -0.00002 -0.00080 0.00001 -0.00079 2.01619 A35 1.83019 0.00000 0.00031 0.00002 0.00034 1.83053 A36 1.87364 0.00001 -0.00021 0.00001 -0.00020 1.87344 A37 1.96517 -0.00001 -0.00054 0.00000 -0.00054 1.96463 A38 2.18802 0.00000 0.00059 -0.00000 0.00059 2.18861 A39 2.12951 0.00001 -0.00003 -0.00000 -0.00004 2.12948 A40 1.91548 0.00000 -0.00005 0.00000 -0.00004 1.91544 A41 1.90805 0.00000 -0.00003 0.00002 -0.00002 1.90803 A42 1.84548 0.00000 0.00022 0.00000 0.00022 1.84570 A43 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A44 2.18233 -0.00000 0.00000 -0.00000 0.00000 2.18233 A45 2.18987 -0.00000 -0.00001 -0.00000 -0.00000 2.18987 A46 1.84449 0.00000 0.00014 -0.00000 0.00014 1.84463 D1 -0.00095 -0.00000 -0.00002 0.00001 -0.00001 -0.00096 D2 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D3 3.14133 -0.00000 0.00001 0.00001 0.00002 3.14135 D4 0.00003 0.00000 0.00002 0.00000 0.00002 0.00005 D5 0.00132 0.00000 0.00001 0.00001 0.00002 0.00134 D6 -3.14005 0.00000 0.00004 0.00000 0.00004 -3.14001 D7 -3.14096 0.00000 -0.00001 0.00000 -0.00001 -3.14097 D8 0.00085 0.00000 0.00002 -0.00000 0.00002 0.00086 D9 0.00097 0.00000 0.00001 -0.00001 0.00000 0.00097 D10 -3.14125 0.00000 0.00000 -0.00001 -0.00000 -3.14126 D11 -3.14091 -0.00000 0.00000 -0.00001 -0.00000 -3.14092 D12 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 D13 -0.00172 -0.00000 -0.00001 -0.00001 -0.00002 -0.00174 D14 3.13558 0.00000 -0.00003 0.00002 -0.00001 3.13558 D15 3.13965 -0.00000 -0.00004 -0.00000 -0.00004 3.13961 D16 -0.00623 0.00000 -0.00006 0.00003 -0.00003 -0.00626 D17 -0.00144 -0.00000 -0.00001 0.00001 -0.00000 -0.00144 D18 -3.14058 -0.00000 -0.00001 -0.00003 -0.00003 -3.14061 D19 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D20 0.00164 -0.00000 0.00000 -0.00003 -0.00003 0.00162 D21 3.13340 -0.00000 -0.00001 -0.00002 -0.00003 3.13336 D22 0.00365 -0.00000 -0.00000 -0.00003 -0.00004 0.00361 D23 -0.00586 -0.00000 0.00002 -0.00000 0.00002 -0.00584 D24 -3.13561 -0.00000 0.00003 -0.00002 0.00002 -3.13559 D25 -0.00176 0.00000 0.00002 0.00004 0.00005 -0.00171 D26 3.12302 -0.00000 -0.00008 -0.00013 -0.00021 3.12281 D27 3.13769 0.00000 -0.00002 0.00002 0.00001 3.13770 D28 -0.02071 -0.00000 -0.00012 -0.00014 -0.00026 -0.02097 D29 0.59991 -0.00000 -0.00002 0.00008 0.00005 0.59996 D30 -2.55558 -0.00000 -0.00003 0.00009 0.00006 -2.55552 D31 -1.54734 -0.00000 -0.00011 0.00009 -0.00001 -1.54736 D32 1.58035 -0.00000 -0.00012 0.00011 -0.00001 1.58034 D33 2.70859 0.00000 0.00012 0.00009 0.00021 2.70880 D34 -0.44690 0.00000 0.00011 0.00011 0.00022 -0.44668 D35 2.85145 0.00001 0.00042 -0.00003 0.00039 2.85184 D36 -1.17728 -0.00001 -0.00032 -0.00005 -0.00037 -1.17765 D37 0.87242 -0.00000 -0.00037 -0.00005 -0.00041 0.87201 D38 -1.25746 0.00001 0.00051 -0.00004 0.00048 -1.25698 D39 0.99700 -0.00001 -0.00023 -0.00005 -0.00028 0.99671 D40 3.04670 0.00000 -0.00028 -0.00005 -0.00032 3.04638 D41 0.72264 0.00001 0.00035 -0.00004 0.00031 0.72295 D42 2.97709 -0.00001 -0.00040 -0.00005 -0.00045 2.97664 D43 -1.25639 0.00000 -0.00044 -0.00005 -0.00049 -1.25688 D44 0.00183 -0.00000 0.00001 0.00000 0.00001 0.00184 D45 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 D46 -3.13652 -0.00000 0.00002 -0.00002 0.00000 -3.13652 D47 0.00313 0.00000 0.00002 0.00001 0.00003 0.00315 D48 3.14138 0.00000 0.00001 -0.00001 -0.00000 3.14138 D49 0.01112 -0.00000 0.00002 -0.00002 -0.00000 0.01112 D50 -0.00416 0.00000 -0.00001 0.00002 0.00001 -0.00415 D51 -3.13442 0.00000 0.00000 0.00000 0.00001 -3.13441 D52 3.13850 -0.00000 -0.00002 0.00000 -0.00002 3.13848 D53 0.01380 0.00000 0.00008 0.00017 0.00025 0.01405 D54 -0.00093 -0.00000 -0.00002 -0.00003 -0.00005 -0.00098 D55 -3.12563 0.00000 0.00008 0.00014 0.00022 -3.12541 D56 2.47768 -0.00001 0.01011 0.00006 0.01017 2.48785 D57 -0.69668 0.00001 0.01050 0.00003 0.01053 -0.68615 D58 0.26242 -0.00000 0.01043 0.00009 0.01052 0.27294 D59 -2.91194 0.00001 0.01081 0.00006 0.01088 -2.90106 D60 -1.79651 -0.00000 0.01092 0.00005 0.01097 -1.78554 D61 1.31232 0.00001 0.01130 0.00002 0.01133 1.32364 D62 -3.10415 -0.00000 0.00024 -0.00000 0.00023 -3.10392 D63 -1.08744 0.00000 0.00046 0.00001 0.00047 -1.08698 D64 -0.90709 -0.00000 0.00014 -0.00004 0.00010 -0.90698 D65 1.10962 0.00000 0.00036 -0.00002 0.00034 1.10996 D66 1.12750 -0.00000 -0.00008 0.00001 -0.00007 1.12743 D67 -3.13897 0.00000 0.00014 0.00002 0.00016 -3.13881 D68 3.09855 0.00001 0.00028 0.00001 0.00029 3.09885 D69 -0.01153 -0.00000 -0.00010 0.00004 -0.00006 -0.01160 Item Value Threshold Converged? Maximum Force 0.000019 0.002500 YES RMS Force 0.000004 0.001667 YES Maximum Displacement 0.021985 0.010000 NO RMS Displacement 0.003137 0.006667 YES Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3903 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,7) 1.4059 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,8) 1.3987 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,9) 1.3739 -DE/DX = 0.0 ! ! R11 R(5,13) 1.3835 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0799 -DE/DX = 0.0 ! ! R13 R(6,9) 1.5042 -DE/DX = 0.0 ! ! R14 R(6,10) 1.5405 -DE/DX = 0.0 ! ! R15 R(6,21) 1.1027 -DE/DX = 0.0 ! ! R16 R(6,22) 1.0942 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4227 -DE/DX = 0.0 ! ! R18 R(7,9) 1.4443 -DE/DX = 0.0 ! ! R19 R(8,13) 1.3792 -DE/DX = 0.0 ! ! R20 R(10,11) 1.5381 -DE/DX = 0.0 ! ! R21 R(10,12) 1.4626 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0997 -DE/DX = 0.0 ! ! R23 R(11,14) 1.3595 -DE/DX = 0.0 ! ! R24 R(11,15) 1.2111 -DE/DX = 0.0 ! ! R25 R(12,24) 1.0183 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0199 -DE/DX = 0.0 ! ! R27 R(13,26) 1.0077 -DE/DX = 0.0 ! ! R28 R(14,27) 0.9761 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.0886 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.2629 -DE/DX = 0.0 ! ! A3 A(3,1,16) 119.6485 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.1401 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.4667 -DE/DX = 0.0 ! ! A6 A(4,2,17) 119.3933 -DE/DX = 0.0 ! ! A7 A(1,3,7) 119.1927 -DE/DX = 0.0 ! ! A8 A(1,3,18) 120.2871 -DE/DX = 0.0 ! ! A9 A(7,3,18) 120.5202 -DE/DX = 0.0 ! ! A10 A(2,4,8) 117.5443 -DE/DX = 0.0 ! ! A11 A(2,4,19) 121.1545 -DE/DX = 0.0 ! ! A12 A(8,4,19) 121.3011 -DE/DX = 0.0 ! ! A13 A(9,5,13) 109.8447 -DE/DX = 0.0 ! ! A14 A(9,5,20) 128.6795 -DE/DX = 0.0 ! ! A15 A(13,5,20) 121.4757 -DE/DX = 0.0 ! ! A16 A(9,6,10) 114.9793 -DE/DX = 0.0 ! ! A17 A(9,6,21) 110.986 -DE/DX = 0.0 ! ! A18 A(9,6,22) 109.4273 -DE/DX = 0.0 ! ! A19 A(10,6,21) 108.0628 -DE/DX = 0.0 ! ! A20 A(10,6,22) 107.3075 -DE/DX = 0.0 ! ! A21 A(21,6,22) 105.6036 -DE/DX = 0.0 ! ! A22 A(3,7,8) 118.6774 -DE/DX = 0.0 ! ! A23 A(3,7,9) 133.9675 -DE/DX = 0.0 ! ! A24 A(8,7,9) 107.3547 -DE/DX = 0.0 ! ! A25 A(4,8,7) 122.3568 -DE/DX = 0.0 ! ! A26 A(4,8,13) 130.6833 -DE/DX = 0.0 ! ! A27 A(7,8,13) 106.9599 -DE/DX = 0.0 ! ! A28 A(5,9,6) 128.5012 -DE/DX = 0.0 ! ! A29 A(5,9,7) 106.3566 -DE/DX = 0.0 ! ! A30 A(6,9,7) 125.1385 -DE/DX = 0.0 ! ! A31 A(6,10,11) 109.4782 -DE/DX = 0.0 ! ! A32 A(6,10,12) 111.5334 -DE/DX = 0.0 ! ! A33 A(6,10,23) 107.5246 -DE/DX = 0.0 ! ! A34 A(11,10,12) 115.5647 -DE/DX = 0.0 ! ! A35 A(11,10,23) 104.8619 -DE/DX = 0.0 ! ! A36 A(12,10,23) 107.3514 -DE/DX = 0.0 ! ! A37 A(10,11,14) 112.5962 -DE/DX = 0.0 ! ! A38 A(10,11,15) 125.3646 -DE/DX = 0.0 ! ! A39 A(14,11,15) 122.012 -DE/DX = 0.0 ! ! A40 A(10,12,24) 109.7492 -DE/DX = 0.0 ! ! A41 A(10,12,25) 109.3229 -DE/DX = 0.0 ! ! A42 A(24,12,25) 105.738 -DE/DX = 0.0 ! ! A43 A(5,13,8) 109.4836 -DE/DX = 0.0 ! ! A44 A(5,13,26) 125.0382 -DE/DX = 0.0 ! ! A45 A(8,13,26) 125.4706 -DE/DX = 0.0 ! ! A46 A(11,14,27) 105.6816 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0546 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) 179.9622 -DE/DX = 0.0 ! ! D3 D(16,1,2,4) 179.9851 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) 0.0758 -DE/DX = 0.0 ! ! D6 D(2,1,3,18) -179.9118 -DE/DX = 0.0 ! ! D7 D(16,1,3,7) -179.964 -DE/DX = 0.0 ! ! D8 D(16,1,3,18) 0.0484 -DE/DX = 0.0 ! ! D9 D(1,2,4,8) 0.0557 -DE/DX = 0.0 ! ! D10 D(1,2,4,19) -179.9805 -DE/DX = 0.0 ! ! D11 D(17,2,4,8) -179.9611 -DE/DX = 0.0 ! ! D12 D(17,2,4,19) 0.0028 -DE/DX = 0.0 ! ! D13 D(1,3,7,8) -0.0987 -DE/DX = 0.0 ! ! D14 D(1,3,7,9) 179.6556 -DE/DX = 0.0 ! ! D15 D(18,3,7,8) 179.8889 -DE/DX = 0.0 ! ! D16 D(18,3,7,9) -0.3569 -DE/DX = 0.0 ! ! D17 D(2,4,8,7) -0.0824 -DE/DX = 0.0 ! ! D18 D(2,4,8,13) -179.9422 -DE/DX = 0.0 ! ! D19 D(19,4,8,7) 179.9539 -DE/DX = 0.0 ! ! D20 D(19,4,8,13) 0.0941 -DE/DX = 0.0 ! ! D21 D(13,5,9,6) 179.5305 -DE/DX = 0.0 ! ! D22 D(13,5,9,7) 0.2091 -DE/DX = 0.0 ! ! D23 D(20,5,9,6) -0.3358 -DE/DX = 0.0 ! ! D24 D(20,5,9,7) -179.6572 -DE/DX = 0.0 ! ! D25 D(9,5,13,8) -0.1011 -DE/DX = 0.0 ! ! D26 D(9,5,13,26) 178.9359 -DE/DX = 0.0 ! ! D27 D(20,5,13,8) 179.7765 -DE/DX = 0.0 ! ! D28 D(20,5,13,26) -1.1865 -DE/DX = 0.0 ! ! D29 D(10,6,9,5) 34.3722 -DE/DX = 0.0 ! ! D30 D(10,6,9,7) -146.424 -DE/DX = 0.0 ! ! D31 D(21,6,9,5) -88.6563 -DE/DX = 0.0 ! ! D32 D(21,6,9,7) 90.5475 -DE/DX = 0.0 ! ! D33 D(22,6,9,5) 155.1908 -DE/DX = 0.0 ! ! D34 D(22,6,9,7) -25.6054 -DE/DX = 0.0 ! ! D35 D(9,6,10,11) 163.3761 -DE/DX = 0.0 ! ! D36 D(9,6,10,12) -67.4533 -DE/DX = 0.0 ! ! D37 D(9,6,10,23) 49.9862 -DE/DX = 0.0 ! ! D38 D(21,6,10,11) -72.0469 -DE/DX = 0.0 ! ! D39 D(21,6,10,12) 57.1237 -DE/DX = 0.0 ! ! D40 D(21,6,10,23) 174.5631 -DE/DX = 0.0 ! ! D41 D(22,6,10,11) 41.4042 -DE/DX = 0.0 ! ! D42 D(22,6,10,12) 170.5748 -DE/DX = 0.0 ! ! D43 D(22,6,10,23) -71.9857 -DE/DX = 0.0 ! ! D44 D(3,7,8,4) 0.1051 -DE/DX = 0.0 ! ! D45 D(3,7,8,13) 179.9939 -DE/DX = 0.0 ! ! D46 D(9,7,8,4) -179.7096 -DE/DX = 0.0 ! ! D47 D(9,7,8,13) 0.1792 -DE/DX = 0.0 ! ! D48 D(3,7,9,5) 179.9878 -DE/DX = 0.0 ! ! D49 D(3,7,9,6) 0.6371 -DE/DX = 0.0 ! ! D50 D(8,7,9,5) -0.2381 -DE/DX = 0.0 ! ! D51 D(8,7,9,6) -179.5888 -DE/DX = 0.0 ! ! D52 D(4,8,13,5) 179.8227 -DE/DX = 0.0 ! ! D53 D(4,8,13,26) 0.7908 -DE/DX = 0.0 ! ! D54 D(7,8,13,5) -0.0535 -DE/DX = 0.0 ! ! D55 D(7,8,13,26) -179.0854 -DE/DX = 0.0 ! ! D56 D(6,10,11,14) 141.9605 -DE/DX = 0.0 ! ! D57 D(6,10,11,15) -39.9166 -DE/DX = 0.0 ! ! D58 D(12,10,11,14) 15.0355 -DE/DX = 0.0 ! ! D59 D(12,10,11,15) -166.8416 -DE/DX = 0.0 ! ! D60 D(23,10,11,14) -102.9327 -DE/DX = 0.0 ! ! D61 D(23,10,11,15) 75.1902 -DE/DX = 0.0 ! ! D62 D(6,10,12,24) -177.8548 -DE/DX = 0.0 ! ! D63 D(6,10,12,25) -62.3059 -DE/DX = 0.0 ! ! D64 D(11,10,12,24) -51.9723 -DE/DX = 0.0 ! ! D65 D(11,10,12,25) 63.5767 -DE/DX = 0.0 ! ! D66 D(23,10,12,24) 64.6012 -DE/DX = 0.0 ! ! D67 D(23,10,12,25) -179.8499 -DE/DX = 0.0 ! ! D68 D(10,11,14,27) 177.5339 -DE/DX = 0.0 ! ! D69 D(15,11,14,27) -0.6609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410007 0.000000 3 C 1.389412 2.437577 0.000000 4 C 2.438991 1.390329 2.846432 0.000000 5 C 4.596972 4.589181 3.648312 3.628931 0.000000 6 C 4.664832 5.381968 3.293328 5.039282 2.592997 7 C 2.410900 2.803273 1.405878 2.471977 2.256369 8 C 2.766517 2.384973 2.433163 1.398742 2.255912 9 C 3.820761 4.217599 2.623293 3.650333 1.373931 10 C 6.019084 6.642769 4.674944 6.148044 3.112581 11 C 6.864997 7.698786 5.496339 7.397583 4.617337 12 N 6.882858 7.309808 5.587591 6.592145 3.088575 13 N 4.124026 3.720231 3.572731 2.524641 1.383503 14 O 8.159408 8.937996 6.781745 8.536144 5.446195 15 O 6.664519 7.661056 5.342199 7.573559 5.274616 16 H 1.086707 2.160335 2.145975 3.412879 5.629781 17 H 2.162521 1.086693 3.413015 2.144057 5.617487 18 H 2.153185 3.422455 1.087222 3.933577 4.212127 19 H 3.429432 2.163157 3.933693 1.087261 4.170221 20 H 5.675522 5.641030 4.690005 4.605575 1.079862 21 H 5.054627 5.812075 3.710858 5.512933 3.122728 22 H 4.335059 5.274859 2.961831 5.196845 3.413628 23 H 5.981195 6.510972 4.725679 5.974222 3.103272 24 H 7.786271 8.202080 6.491963 7.454359 3.918284 25 H 7.150329 7.635990 5.837971 6.970176 3.557604 26 H 4.875853 4.230380 4.493322 2.885783 2.128455 27 H 8.687147 9.563223 7.317109 9.263755 6.325332 6 7 8 9 10 6 C 0.000000 7 C 2.617143 0.000000 8 C 3.764969 1.422716 0.000000 9 C 1.504242 1.444261 2.309943 0.000000 10 C 1.540495 3.874189 4.806400 2.567683 0.000000 11 C 2.513771 5.006820 6.119862 3.870358 1.538100 12 N 2.483174 4.548092 5.194404 3.105711 1.462559 13 N 3.724474 2.251906 1.379202 2.256619 4.424769 14 O 3.630708 6.186883 7.204695 4.927156 2.412634 15 O 2.908957 5.160756 6.412778 4.290079 2.447223 16 H 5.394051 3.397446 3.853056 4.746108 6.766146 17 H 6.460261 3.889789 3.374979 5.302530 7.722051 18 H 3.108032 2.170489 3.427364 2.962487 4.491919 19 H 5.935237 3.459223 2.172288 4.479050 6.939998 20 H 3.003898 3.316197 3.275522 2.215456 3.039944 21 H 1.102724 3.151728 4.277891 2.160297 2.154658 22 H 1.094235 2.747479 4.083833 2.134255 2.138561 23 H 2.145402 3.890901 4.683589 2.721128 1.099719 24 H 3.368015 5.460524 6.062376 4.029684 2.045120 25 H 2.700600 4.875735 5.586318 3.470984 2.041194 26 H 4.647904 3.227716 2.128519 3.221863 5.193352 27 H 4.316212 6.867893 7.968592 5.693572 3.235651 11 12 13 14 15 11 C 0.000000 12 N 2.538963 0.000000 13 N 5.898249 4.462630 0.000000 14 O 1.359478 2.713336 6.797996 0.000000 15 O 1.211126 3.673153 6.438058 2.249580 0.000000 16 H 7.442170 7.731639 5.209594 8.765837 7.083482 17 H 8.757294 8.390292 4.644228 10.009564 8.673430 18 H 5.026321 5.567125 4.422392 6.339092 4.682150 19 H 8.268210 7.239091 2.865068 9.349084 8.523074 20 H 4.568142 2.548351 2.154139 5.150815 5.427840 21 H 2.828782 2.693363 4.234884 3.738108 3.238862 22 H 2.565304 3.394136 4.351461 3.870074 2.470569 23 H 2.107801 2.075527 4.281608 2.964746 2.815091 24 H 2.703350 1.018303 5.255981 2.441485 3.904083 25 H 2.780862 1.019913 4.912015 2.787958 3.872327 26 H 6.706064 5.038071 1.007687 7.510887 7.322360 27 H 1.875731 3.682294 7.657239 0.976126 2.267034 16 17 18 19 20 16 H 0.000000 17 H 2.475772 0.000000 18 H 2.475310 4.307386 0.000000 19 H 4.314592 2.486225 5.020832 0.000000 20 H 6.702996 6.650420 5.167824 5.018619 0.000000 21 H 5.724424 6.870904 3.434332 6.404441 3.438210 22 H 4.897682 6.311609 2.481135 6.184530 3.968188 23 H 6.751694 7.562373 4.651840 6.713397 3.055762 24 H 8.627030 9.277635 6.441347 8.060307 3.244356 25 H 7.960186 8.715056 5.743719 7.641778 3.067163 26 H 5.958265 5.016946 5.392774 2.841199 2.527758 27 H 9.203628 10.618779 6.757858 10.120315 6.092013 21 22 23 24 25 21 H 0.000000 22 H 1.749993 0.000000 23 H 3.047548 2.518147 0.000000 24 H 3.619362 4.157244 2.390389 0.000000 25 H 2.477219 3.626413 2.928670 1.624984 0.000000 26 H 5.128868 5.325750 4.989766 5.741445 5.504747 27 H 4.381955 4.357114 3.720890 3.397177 3.693179 26 27 26 H 0.000000 27 H 8.405806 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.327458 -1.850391 0.120767 2 6 0 4.262758 -0.826283 -0.133273 3 6 0 1.974043 -1.567959 0.258492 4 6 0 3.861921 0.499392 -0.255463 5 6 0 0.463978 1.744266 0.015491 6 6 0 -1.058163 -0.302396 0.482285 7 6 0 1.535689 -0.237433 0.140010 8 6 0 2.498401 0.778347 -0.115914 9 6 0 0.243488 0.403097 0.216336 10 6 0 -2.282881 0.301293 -0.230982 11 6 0 -3.434737 -0.717984 -0.223570 12 7 0 -2.609860 1.627006 0.293087 13 7 0 1.813502 1.973459 -0.185345 14 8 0 -4.647845 -0.133958 -0.035260 15 8 0 -3.316543 -1.910595 -0.398308 16 1 0 3.674349 -2.876338 0.210375 17 1 0 5.315192 -1.076867 -0.235701 18 1 0 1.264327 -2.367631 0.455670 19 1 0 4.582892 1.289229 -0.451664 20 1 0 -0.252852 2.551812 0.004396 21 1 0 -1.274756 -0.337458 1.562960 22 1 0 -0.977974 -1.346289 0.164156 23 1 0 -2.021187 0.423484 -1.292098 24 1 0 -3.442448 1.984850 -0.171335 25 1 0 -2.855613 1.548635 1.279842 26 1 0 2.226253 2.874124 -0.369389 27 1 0 -5.300304 -0.858074 -0.087932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4633520 0.2961456 0.2506191 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20503 -19.14378 -14.36890 -14.32584 -10.32146 Alpha occ. eigenvalues -- -10.23465 -10.20746 -10.20307 -10.19041 -10.17922 Alpha occ. eigenvalues -- -10.17406 -10.17402 -10.17172 -10.17105 -10.16930 Alpha occ. eigenvalues -- -1.11099 -1.01934 -0.96666 -0.89955 -0.82616 Alpha occ. eigenvalues -- -0.78963 -0.74233 -0.72259 -0.70472 -0.66932 Alpha occ. eigenvalues -- -0.61074 -0.60173 -0.57739 -0.55078 -0.52916 Alpha occ. eigenvalues -- -0.50579 -0.49839 -0.48559 -0.46893 -0.45810 Alpha occ. eigenvalues -- -0.44851 -0.43561 -0.42303 -0.41800 -0.40858 Alpha occ. eigenvalues -- -0.40440 -0.39389 -0.37582 -0.36545 -0.35769 Alpha occ. eigenvalues -- -0.33913 -0.32462 -0.32128 -0.32085 -0.30181 Alpha occ. eigenvalues -- -0.26104 -0.24126 -0.21043 -0.19033 Alpha virt. eigenvalues -- 0.00090 0.00345 0.03804 0.06002 0.07695 Alpha virt. eigenvalues -- 0.08642 0.09879 0.11224 0.12679 0.13793 Alpha virt. eigenvalues -- 0.15087 0.16144 0.17523 0.17883 0.18908 Alpha virt. eigenvalues -- 0.19319 0.20649 0.23108 0.23339 0.24043 Alpha virt. eigenvalues -- 0.25291 0.26526 0.28095 0.29776 0.31759 Alpha virt. eigenvalues -- 0.34721 0.35303 0.37518 0.39434 0.41218 Alpha virt. eigenvalues -- 0.44756 0.50162 0.51887 0.52760 0.54490 Alpha virt. eigenvalues -- 0.54839 0.55279 0.56189 0.57495 0.57746 Alpha virt. eigenvalues -- 0.58975 0.60325 0.60500 0.60666 0.61981 Alpha virt. eigenvalues -- 0.62251 0.63313 0.63643 0.64939 0.65897 Alpha virt. eigenvalues -- 0.66253 0.66682 0.69746 0.69980 0.71248 Alpha virt. eigenvalues -- 0.73464 0.75477 0.76606 0.78140 0.79026 Alpha virt. eigenvalues -- 0.81380 0.82001 0.83371 0.84180 0.85053 Alpha virt. eigenvalues -- 0.85812 0.86638 0.87275 0.88067 0.88358 Alpha virt. eigenvalues -- 0.89270 0.91273 0.91890 0.92745 0.94070 Alpha virt. eigenvalues -- 0.95670 0.96792 0.97914 0.99059 1.00203 Alpha virt. eigenvalues -- 1.01176 1.02314 1.05259 1.06306 1.07050 Alpha virt. eigenvalues -- 1.10682 1.12595 1.13192 1.15073 1.16305 Alpha virt. eigenvalues -- 1.20321 1.22512 1.26159 1.27623 1.31629 Alpha virt. eigenvalues -- 1.33812 1.34773 1.36305 1.39090 1.39636 Alpha virt. eigenvalues -- 1.42128 1.43304 1.44455 1.48045 1.49818 Alpha virt. eigenvalues -- 1.51134 1.51868 1.52496 1.54394 1.58953 Alpha virt. eigenvalues -- 1.59501 1.61714 1.63331 1.69600 1.70213 Alpha virt. eigenvalues -- 1.74462 1.76587 1.77013 1.77978 1.80947 Alpha virt. eigenvalues -- 1.81973 1.82221 1.85393 1.87028 1.88684 Alpha virt. eigenvalues -- 1.91959 1.92883 1.93799 1.94889 1.96563 Alpha virt. eigenvalues -- 1.97079 2.00077 2.01873 2.02272 2.03889 Alpha virt. eigenvalues -- 2.07112 2.08433 2.09516 2.12315 2.14815 Alpha virt. eigenvalues -- 2.16112 2.18123 2.19652 2.21832 2.25912 Alpha virt. eigenvalues -- 2.26588 2.27072 2.28045 2.31762 2.32970 Alpha virt. eigenvalues -- 2.37317 2.39027 2.39636 2.40537 2.46762 Alpha virt. eigenvalues -- 2.49202 2.50574 2.51903 2.57117 2.57677 Alpha virt. eigenvalues -- 2.60405 2.62426 2.64317 2.67098 2.67690 Alpha virt. eigenvalues -- 2.69753 2.70926 2.73986 2.76247 2.78978 Alpha virt. eigenvalues -- 2.85458 2.87361 2.89742 2.94516 2.98729 Alpha virt. eigenvalues -- 3.02854 3.10101 3.14821 3.26252 3.45605 Alpha virt. eigenvalues -- 3.77159 3.90899 4.02910 4.10555 4.12122 Alpha virt. eigenvalues -- 4.16970 4.20267 4.21516 4.25602 4.32559 Alpha virt. eigenvalues -- 4.38722 4.41980 4.52666 4.63437 4.81109 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.140485 2 C -0.152217 3 C -0.211512 4 C -0.163778 5 C 0.002551 6 C -0.353199 7 C 0.071461 8 C 0.316146 9 C 0.066391 10 C -0.076168 11 C 0.570688 12 N -0.705200 13 N -0.696982 14 O -0.578312 15 O -0.460076 16 H 0.117806 17 H 0.119354 18 H 0.124664 19 H 0.117242 20 H 0.175924 21 H 0.144364 22 H 0.181307 23 H 0.180573 24 H 0.313164 25 H 0.301811 26 H 0.323816 27 H 0.410667 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022679 2 C -0.032863 3 C -0.086848 4 C -0.046535 5 C 0.178475 6 C -0.027528 7 C 0.071461 8 C 0.316146 9 C 0.066391 10 C 0.104405 11 C 0.570688 12 N -0.090225 13 N -0.373166 14 O -0.167646 15 O -0.460076 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4113.6371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8572 Y= 2.8444 Z= 0.1599 Tot= 3.4008 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C11H12N2O2\MILO\21-Dec-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_tryptophan_3378\\0,1\C,1.1085068 216,-3.36723766,1.3940690804\C,2.5108760698,-3.3145604159,1.2573004215 \C,0.3154505827,-2.270079551,1.081384356\C,3.1463636473,-2.1639762519, 0.8041721986\C,1.5311995704,0.9453177593,-0.14064494\C,-1.0177043735,0 .6081092983,0.1955298875\C,0.9269179556,-1.0912210248,0.6199813419\C,2 .3434654242,-1.0623175552,0.4908326154\C,0.4302838604,0.2007677526,0.2 076608531\C,-1.4111133823,1.5783123017,-0.9345412759\C,-2.940893206,1. 5865080076,-1.0940926601\N,-0.7879849985,2.8895870415,-0.7574866093\N, 2.6795766478,0.1920068727,0.0261851475\O,-3.430845705,2.8245969622,-1. 3684312383\O,-3.6580638344,0.612976571,-1.0253330745\H,0.6435786982,-4 .2823989436,1.750795027\H,3.1058091482,-4.1881135419,1.5100066532\H,-0 .7646439803,-2.3245887515,1.1930805065\H,4.2276916715,-2.1232008799,0. 6983226421\H,1.5719988795,1.9645398507,-0.4950780328\H,-1.3070892192,1 .066428965,1.1558423579\H,-1.6454335451,-0.2823214327,0.0933596845\H,- 1.0313794116,1.1594119488,-1.8777836682\H,-1.0936364318,3.5185669339,- 1.4976912676\H,-1.1185936942,3.3055644294,0.1130784428\H,3.6142166132, 0.5093580356,-0.1767155503\H,-4.3925017807,2.7072717585,-1.4879033322\ \Version=IA64L-G03RevC.02\State=1-A\HF=-686.3557691\RMSD=9.540e-09\RMS F=6.193e-06\Dipole=0.2374964,1.2718886,-0.3407275\PG=C01 [X(C11H12N2O2 )]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 37 minutes 10.6 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 04:48:41 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15474.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21358. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- L_tryptophan_3378 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.1085068216,-3.36723766,1.3940690804 C,0,2.5108760698,-3.3145604159,1.2573004215 C,0,0.3154505827,-2.270079551,1.081384356 C,0,3.1463636473,-2.1639762519,0.8041721986 C,0,1.5311995704,0.9453177593,-0.14064494 C,0,-1.0177043735,0.6081092983,0.1955298875 C,0,0.9269179556,-1.0912210248,0.6199813419 C,0,2.3434654242,-1.0623175552,0.4908326154 C,0,0.4302838604,0.2007677526,0.2076608531 C,0,-1.4111133823,1.5783123017,-0.9345412759 C,0,-2.940893206,1.5865080076,-1.0940926601 N,0,-0.7879849985,2.8895870415,-0.7574866093 N,0,2.6795766478,0.1920068727,0.0261851475 O,0,-3.430845705,2.8245969622,-1.3684312383 O,0,-3.6580638344,0.612976571,-1.0253330745 H,0,0.6435786982,-4.2823989436,1.750795027 H,0,3.1058091482,-4.1881135419,1.5100066532 H,0,-0.7646439803,-2.3245887515,1.1930805065 H,0,4.2276916715,-2.1232008799,0.6983226421 H,0,1.5719988795,1.9645398507,-0.4950780328 H,0,-1.3070892192,1.066428965,1.1558423579 H,0,-1.6454335451,-0.2823214327,0.0933596845 H,0,-1.0313794116,1.1594119488,-1.8777836682 H,0,-1.0936364318,3.5185669339,-1.4976912676 H,0,-1.1185936942,3.3055644294,0.1130784428 H,0,3.6142166132,0.5093580356,-0.1767155503 H,0,-4.3925017807,2.7072717585,-1.4879033322 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410007 0.000000 3 C 1.389412 2.437577 0.000000 4 C 2.438991 1.390329 2.846432 0.000000 5 C 4.596972 4.589181 3.648312 3.628931 0.000000 6 C 4.664832 5.381968 3.293328 5.039282 2.592997 7 C 2.410900 2.803273 1.405878 2.471977 2.256369 8 C 2.766517 2.384973 2.433163 1.398742 2.255912 9 C 3.820761 4.217599 2.623293 3.650333 1.373931 10 C 6.019084 6.642769 4.674944 6.148044 3.112581 11 C 6.864997 7.698786 5.496339 7.397583 4.617337 12 N 6.882858 7.309808 5.587591 6.592145 3.088575 13 N 4.124026 3.720231 3.572731 2.524641 1.383503 14 O 8.159408 8.937996 6.781745 8.536144 5.446195 15 O 6.664519 7.661056 5.342199 7.573559 5.274616 16 H 1.086707 2.160335 2.145975 3.412879 5.629781 17 H 2.162521 1.086693 3.413015 2.144057 5.617487 18 H 2.153185 3.422455 1.087222 3.933577 4.212127 19 H 3.429432 2.163157 3.933693 1.087261 4.170221 20 H 5.675522 5.641030 4.690005 4.605575 1.079862 21 H 5.054627 5.812075 3.710858 5.512933 3.122728 22 H 4.335059 5.274859 2.961831 5.196845 3.413628 23 H 5.981195 6.510972 4.725679 5.974222 3.103272 24 H 7.786271 8.202080 6.491963 7.454359 3.918284 25 H 7.150329 7.635990 5.837971 6.970176 3.557604 26 H 4.875853 4.230380 4.493322 2.885783 2.128455 27 H 8.687147 9.563223 7.317109 9.263755 6.325332 6 7 8 9 10 6 C 0.000000 7 C 2.617143 0.000000 8 C 3.764969 1.422716 0.000000 9 C 1.504242 1.444261 2.309943 0.000000 10 C 1.540495 3.874189 4.806400 2.567683 0.000000 11 C 2.513771 5.006820 6.119862 3.870358 1.538100 12 N 2.483174 4.548092 5.194404 3.105711 1.462559 13 N 3.724474 2.251906 1.379202 2.256619 4.424769 14 O 3.630708 6.186883 7.204695 4.927156 2.412634 15 O 2.908957 5.160756 6.412778 4.290079 2.447223 16 H 5.394051 3.397446 3.853056 4.746108 6.766146 17 H 6.460261 3.889789 3.374979 5.302530 7.722051 18 H 3.108032 2.170489 3.427364 2.962487 4.491919 19 H 5.935237 3.459223 2.172288 4.479050 6.939998 20 H 3.003898 3.316197 3.275522 2.215456 3.039944 21 H 1.102724 3.151728 4.277891 2.160297 2.154658 22 H 1.094235 2.747479 4.083833 2.134255 2.138561 23 H 2.145402 3.890901 4.683589 2.721128 1.099719 24 H 3.368015 5.460524 6.062376 4.029684 2.045120 25 H 2.700600 4.875735 5.586318 3.470984 2.041194 26 H 4.647904 3.227716 2.128519 3.221863 5.193352 27 H 4.316212 6.867893 7.968592 5.693572 3.235651 11 12 13 14 15 11 C 0.000000 12 N 2.538963 0.000000 13 N 5.898249 4.462630 0.000000 14 O 1.359478 2.713336 6.797996 0.000000 15 O 1.211126 3.673153 6.438058 2.249580 0.000000 16 H 7.442170 7.731639 5.209594 8.765837 7.083482 17 H 8.757294 8.390292 4.644228 10.009564 8.673430 18 H 5.026321 5.567125 4.422392 6.339092 4.682150 19 H 8.268210 7.239091 2.865068 9.349084 8.523074 20 H 4.568142 2.548351 2.154139 5.150815 5.427840 21 H 2.828782 2.693363 4.234884 3.738108 3.238862 22 H 2.565304 3.394136 4.351461 3.870074 2.470569 23 H 2.107801 2.075527 4.281608 2.964746 2.815091 24 H 2.703350 1.018303 5.255981 2.441485 3.904083 25 H 2.780862 1.019913 4.912015 2.787958 3.872327 26 H 6.706064 5.038071 1.007687 7.510887 7.322360 27 H 1.875731 3.682294 7.657239 0.976126 2.267034 16 17 18 19 20 16 H 0.000000 17 H 2.475772 0.000000 18 H 2.475310 4.307386 0.000000 19 H 4.314592 2.486225 5.020832 0.000000 20 H 6.702996 6.650420 5.167824 5.018619 0.000000 21 H 5.724424 6.870904 3.434332 6.404441 3.438210 22 H 4.897682 6.311609 2.481135 6.184530 3.968188 23 H 6.751694 7.562373 4.651840 6.713397 3.055762 24 H 8.627030 9.277635 6.441347 8.060307 3.244356 25 H 7.960186 8.715056 5.743719 7.641778 3.067163 26 H 5.958265 5.016946 5.392774 2.841199 2.527758 27 H 9.203628 10.618779 6.757858 10.120315 6.092013 21 22 23 24 25 21 H 0.000000 22 H 1.749993 0.000000 23 H 3.047548 2.518147 0.000000 24 H 3.619362 4.157244 2.390389 0.000000 25 H 2.477219 3.626413 2.928670 1.624984 0.000000 26 H 5.128868 5.325750 4.989766 5.741445 5.504747 27 H 4.381955 4.357114 3.720890 3.397177 3.693179 26 27 26 H 0.000000 27 H 8.405806 0.000000 Framework group C1[X(C11H12N2O2)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.327458 -1.850391 0.120767 2 6 0 4.262758 -0.826283 -0.133273 3 6 0 1.974043 -1.567959 0.258492 4 6 0 3.861921 0.499392 -0.255463 5 6 0 0.463978 1.744266 0.015491 6 6 0 -1.058163 -0.302396 0.482285 7 6 0 1.535689 -0.237433 0.140010 8 6 0 2.498401 0.778347 -0.115914 9 6 0 0.243488 0.403097 0.216336 10 6 0 -2.282881 0.301293 -0.230982 11 6 0 -3.434737 -0.717984 -0.223570 12 7 0 -2.609860 1.627006 0.293087 13 7 0 1.813502 1.973459 -0.185345 14 8 0 -4.647845 -0.133958 -0.035260 15 8 0 -3.316543 -1.910595 -0.398308 16 1 0 3.674349 -2.876338 0.210375 17 1 0 5.315192 -1.076867 -0.235701 18 1 0 1.264327 -2.367631 0.455670 19 1 0 4.582892 1.289229 -0.451664 20 1 0 -0.252852 2.551812 0.004396 21 1 0 -1.274756 -0.337458 1.562960 22 1 0 -0.977974 -1.346289 0.164156 23 1 0 -2.021187 0.423484 -1.292098 24 1 0 -3.442448 1.984850 -0.171335 25 1 0 -2.855613 1.548635 1.279842 26 1 0 2.226253 2.874124 -0.369389 27 1 0 -5.300304 -0.858074 -0.087932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4633520 0.2961456 0.2506191 195 basis functions, 297 primitive gaussians, 195 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.0414088401 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -681.874249311 A.U. after 12 cycles Convg = 0.8686D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 195 NOA= 54 NOB= 54 NVA= 141 NVB= 141 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 99.2152 Anisotropy = 146.3516 XX= 86.6487 YX= 18.9250 ZX= 11.5953 XY= 20.8507 YY= 18.1559 ZY= 20.6985 XZ= 11.4052 YZ= 18.9565 ZZ= 192.8409 Eigenvalues: 11.3357 89.5270 196.7829 2 C Isotropic = 97.3191 Anisotropy = 148.7817 XX= 14.8771 YX= 16.1719 ZX= 21.2168 XY= 12.9623 YY= 85.0045 ZY= 12.8810 XZ= 22.4991 YZ= 11.8045 ZZ= 192.0756 Eigenvalues: 9.9468 85.5036 196.5069 3 C Isotropic = 99.5326 Anisotropy = 146.0771 XX= 67.3097 YX= -28.7341 ZX= 20.6409 XY= -27.3338 YY= 40.1579 ZY= 23.9414 XZ= 17.8406 YZ= 26.4136 ZZ= 191.1301 Eigenvalues: 16.8687 84.8118 196.9173 4 C Isotropic = 108.0111 Anisotropy = 128.1883 XX= 61.6372 YX= -24.6479 ZX= 20.2454 XY= -29.0354 YY= 74.0638 ZY= 19.3719 XZ= 21.0183 YZ= 18.5257 ZZ= 188.3321 Eigenvalues: 35.1985 95.3648 193.4699 5 C Isotropic = 94.3378 Anisotropy = 95.4636 XX= 37.7459 YX= 24.4090 ZX= 12.7644 XY= 16.2583 YY= 88.6469 ZY= 7.3182 XZ= 8.3835 YZ= -0.2530 ZZ= 156.6206 Eigenvalues: 30.0040 95.0292 157.9802 6 C Isotropic = 178.2770 Anisotropy = 22.5353 XX= 189.6961 YX= -2.5401 ZX= 6.9224 XY= 2.8588 YY= 172.7944 ZY= 1.4816 XZ= 10.4586 YZ= -2.9998 ZZ= 172.3405 Eigenvalues: 168.5986 172.9319 193.3006 7 C Isotropic = 93.9490 Anisotropy = 134.0847 XX= 42.3010 YX= -2.5282 ZX= 18.3553 XY= -3.8408 YY= 61.3703 ZY= 16.9970 XZ= 19.7160 YZ= 19.4257 ZZ= 178.1757 Eigenvalues: 38.1742 60.3340 183.3388 8 C Isotropic = 88.9073 Anisotropy = 120.3167 XX= 72.2186 YX= 8.3542 ZX= 11.4747 XY= 6.6440 YY= 29.2962 ZY= 17.6085 XZ= 11.7069 YZ= 18.0973 ZZ= 165.2072 Eigenvalues: 26.2014 71.4021 169.1185 9 C Isotropic = 104.8957 Anisotropy = 96.6197 XX= 54.7269 YX= 0.0915 ZX= 15.4807 XY= 6.4275 YY= 93.2753 ZY= 7.3661 XZ= 16.7910 YZ= 2.0517 ZZ= 166.6848 Eigenvalues: 52.2858 93.0923 169.3088 10 C Isotropic = 152.7293 Anisotropy = 25.3256 XX= 164.5159 YX= 8.3967 ZX= 4.2217 XY= 3.4929 YY= 160.5758 ZY= 6.0423 XZ= 1.2591 YZ= 4.7380 ZZ= 133.0963 Eigenvalues: 131.9959 156.5790 169.6130 11 C Isotropic = 47.7400 Anisotropy = 87.6813 XX= -36.5955 YX= -12.5524 ZX= 12.6414 XY= 24.3609 YY= 76.2972 ZY= -7.1118 XZ= 19.1701 YZ= -4.5598 ZZ= 103.5182 Eigenvalues: -38.7482 75.7740 106.1942 12 N Isotropic = 240.8025 Anisotropy = 23.8982 XX= 232.0090 YX= -17.6145 ZX= 9.6768 XY= -17.8825 YY= 241.5108 ZY= 0.2844 XZ= 8.0304 YZ= 5.6098 ZZ= 248.8876 Eigenvalues: 216.0048 249.6680 256.7347 13 N Isotropic = 155.9952 Anisotropy = 66.7264 XX= 157.5211 YX= -18.5843 ZX= 8.4575 XY= -22.4497 YY= 112.5777 ZY= 15.1392 XZ= 8.6908 YZ= 9.6439 ZZ= 197.8869 Eigenvalues: 102.3678 165.1384 200.4795 14 O Isotropic = 156.9007 Anisotropy = 168.0434 XX= 230.6819 YX= -32.2367 ZX= -7.6852 XY= -154.4851 YY= 40.4153 ZY= -11.0720 XZ= -10.1420 YZ= -19.4824 ZZ= 199.6049 Eigenvalues: 0.7148 201.0577 268.9296 15 O Isotropic = -55.6550 Anisotropy = 556.6274 XX= -204.5276 YX= 13.6608 ZX= 45.9096 XY= 40.0785 YY= -266.1699 ZY= -80.2812 XZ= 49.3281 YZ= -55.1254 ZZ= 303.7327 Eigenvalues: -287.1843 -195.2106 315.4300 16 H Isotropic = 24.8395 Anisotropy = 4.4512 XX= 27.1215 YX= -0.9750 ZX= -0.6741 XY= -0.6956 YY= 26.7884 ZY= -0.7512 XZ= -0.6948 YZ= -0.7723 ZZ= 20.6086 Eigenvalues: 20.4240 26.2875 27.8070 17 H Isotropic = 24.8603 Anisotropy = 4.1760 XX= 27.2244 YX= -0.6024 ZX= -0.7371 XY= -0.7337 YY= 26.5552 ZY= -0.6888 XZ= -0.6380 YZ= -0.7236 ZZ= 20.8012 Eigenvalues: 20.6269 26.3097 27.6443 18 H Isotropic = 24.3998 Anisotropy = 6.9731 XX= 27.7681 YX= -1.6389 ZX= -0.7833 XY= -1.7802 YY= 26.7586 ZY= -0.9113 XZ= -0.4646 YZ= -1.2959 ZZ= 18.6726 Eigenvalues: 18.4454 25.7054 29.0485 19 H Isotropic = 25.0036 Anisotropy = 5.0738 XX= 28.2291 YX= -0.1444 ZX= -1.0115 XY= 0.3012 YY= 26.6091 ZY= -0.9183 XZ= -1.0946 YZ= -0.8637 ZZ= 20.1727 Eigenvalues: 19.9231 26.7017 28.3862 20 H Isotropic = 23.6383 Anisotropy = 7.2656 XX= 28.1605 YX= 1.9017 ZX= -1.3308 XY= -0.3519 YY= 26.0992 ZY= -0.6236 XZ= -0.3087 YZ= 0.0953 ZZ= 16.6552 Eigenvalues: 16.5925 25.8404 28.4820 21 H Isotropic = 29.3580 Anisotropy = 7.4885 XX= 29.7629 YX= 0.5030 ZX= -0.9715 XY= -0.3276 YY= 25.5340 ZY= -2.7180 XZ= -2.5849 YZ= -2.7970 ZZ= 32.7770 Eigenvalues: 24.5555 29.1681 34.3503 22 H Isotropic = 28.1617 Anisotropy = 9.6532 XX= 31.4103 YX= -0.2088 ZX= 0.1874 XY= -0.9168 YY= 34.2580 ZY= 1.8671 XZ= 1.1939 YZ= 2.2485 ZZ= 18.8168 Eigenvalues: 18.5027 31.3853 34.5972 23 H Isotropic = 28.2221 Anisotropy = 3.9829 XX= 27.5130 YX= 0.1430 ZX= -0.8311 XY= 0.3449 YY= 26.2825 ZY= 0.5384 XZ= 0.7145 YZ= -0.2086 ZZ= 30.8707 Eigenvalues: 26.2295 27.5594 30.8773 24 H Isotropic = 30.6996 Anisotropy = 16.3054 XX= 34.4046 YX= -6.1556 ZX= 5.6748 XY= -6.8492 YY= 31.4279 ZY= -2.3456 XZ= 4.6655 YZ= -2.2825 ZZ= 26.2662 Eigenvalues: 23.6212 26.9077 41.5698 25 H Isotropic = 31.5295 Anisotropy = 12.0308 XX= 28.5123 YX= -1.8945 ZX= -3.1287 XY= -2.3174 YY= 28.3608 ZY= 2.7535 XZ= -3.2850 YZ= 2.2649 ZZ= 37.7153 Eigenvalues: 26.3058 28.7326 39.5500 26 H Isotropic = 25.4865 Anisotropy = 13.9085 XX= 26.1465 YX= 3.7218 ZX= -1.5701 XY= 4.1015 YY= 32.2784 ZY= -2.4945 XZ= -1.7439 YZ= -2.7963 ZZ= 18.0347 Eigenvalues: 17.4430 24.2578 34.7589 27 H Isotropic = 26.6260 Anisotropy = 13.1644 XX= 33.4429 YX= 6.6612 ZX= 0.6160 XY= 3.7033 YY= 21.6795 ZY= -0.8821 XZ= 0.4192 YZ= -1.0126 ZZ= 24.7557 Eigenvalues: 19.5045 24.9714 35.4023 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17145 -19.11524 -14.36303 -14.30584 -10.31069 Alpha occ. eigenvalues -- -10.22395 -10.20637 -10.19889 -10.18204 -10.17499 Alpha occ. eigenvalues -- -10.17102 -10.16959 -10.16905 -10.16825 -10.16405 Alpha occ. eigenvalues -- -1.15288 -1.06030 -1.00872 -0.92791 -0.86321 Alpha occ. eigenvalues -- -0.82055 -0.77089 -0.75312 -0.73451 -0.69326 Alpha occ. eigenvalues -- -0.63777 -0.62075 -0.60259 -0.57446 -0.55286 Alpha occ. eigenvalues -- -0.52471 -0.51532 -0.48919 -0.48775 -0.47980 Alpha occ. eigenvalues -- -0.46221 -0.45232 -0.44619 -0.43967 -0.42619 Alpha occ. eigenvalues -- -0.41511 -0.41151 -0.39051 -0.37745 -0.36883 Alpha occ. eigenvalues -- -0.35539 -0.34111 -0.33983 -0.32539 -0.30751 Alpha occ. eigenvalues -- -0.27774 -0.23913 -0.22544 -0.20231 Alpha virt. eigenvalues -- 0.00633 0.01619 0.04538 0.08535 0.10218 Alpha virt. eigenvalues -- 0.12565 0.13575 0.14527 0.16225 0.17127 Alpha virt. eigenvalues -- 0.18275 0.19378 0.20676 0.20966 0.21229 Alpha virt. eigenvalues -- 0.22215 0.23569 0.25291 0.25617 0.26747 Alpha virt. eigenvalues -- 0.28126 0.29707 0.30673 0.32830 0.34835 Alpha virt. eigenvalues -- 0.37732 0.39262 0.41132 0.46255 0.47713 Alpha virt. eigenvalues -- 0.50400 0.59903 0.63071 0.67703 0.70165 Alpha virt. eigenvalues -- 0.71341 0.71692 0.73186 0.74029 0.75001 Alpha virt. eigenvalues -- 0.75756 0.78193 0.78450 0.80339 0.80835 Alpha virt. eigenvalues -- 0.81914 0.82591 0.82740 0.83730 0.86170 Alpha virt. eigenvalues -- 0.88256 0.88660 0.89165 0.90149 0.92269 Alpha virt. eigenvalues -- 0.94238 0.97409 0.97935 0.99007 0.99941 Alpha virt. eigenvalues -- 1.01222 1.04904 1.06373 1.06809 1.08586 Alpha virt. eigenvalues -- 1.10333 1.11244 1.11728 1.16295 1.17680 Alpha virt. eigenvalues -- 1.18244 1.20567 1.23646 1.24623 1.27753 Alpha virt. eigenvalues -- 1.28936 1.31888 1.36820 1.40042 1.41310 Alpha virt. eigenvalues -- 1.43393 1.46026 1.46962 1.49761 1.53423 Alpha virt. eigenvalues -- 1.56624 1.58099 1.60898 1.62717 1.63943 Alpha virt. eigenvalues -- 1.66086 1.70184 1.71233 1.74807 1.82911 Alpha virt. eigenvalues -- 1.90157 1.91840 1.96727 2.00529 2.03908 Alpha virt. eigenvalues -- 2.05126 2.05465 2.05915 2.07311 2.09475 Alpha virt. eigenvalues -- 2.11884 2.13861 2.16591 2.18324 2.21780 Alpha virt. eigenvalues -- 2.25816 2.27176 2.28512 2.33721 2.35003 Alpha virt. eigenvalues -- 2.39744 2.43598 2.46704 2.48013 2.49344 Alpha virt. eigenvalues -- 2.51319 2.55783 2.58882 2.60510 2.62970 Alpha virt. eigenvalues -- 2.64136 2.67417 2.69032 2.71792 2.73824 Alpha virt. eigenvalues -- 2.76437 2.76940 2.82415 2.85149 2.88060 Alpha virt. eigenvalues -- 2.91822 2.95432 2.96281 3.02485 3.16475 Alpha virt. eigenvalues -- 3.48859 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.149963 2 C -0.151575 3 C -0.159854 4 C -0.128871 5 C 0.159608 6 C -0.300924 7 C -0.067936 8 C 0.356313 9 C -0.064149 10 C -0.174130 11 C 0.663170 12 N -0.485796 13 N -0.763819 14 O -0.482442 15 O -0.499804 16 H 0.138379 17 H 0.140365 18 H 0.135059 19 H 0.131478 20 H 0.181559 21 H 0.170203 22 H 0.190408 23 H 0.231898 24 H 0.204453 25 H 0.195706 26 H 0.245926 27 H 0.284738 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011584 2 C -0.011210 3 C -0.024795 4 C 0.002607 5 C 0.341167 6 C 0.059687 7 C -0.067936 8 C 0.356313 9 C -0.064149 10 C 0.057767 11 C 0.663170 12 N -0.085636 13 N -0.517893 14 O -0.197704 15 O -0.499804 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4112.7247 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0992 Y= 2.7210 Z= 0.1029 Tot= 3.4382 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C11H12N2O2\MILO\21-Dec-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_tryptophan_3378\\ 0,1\C,0,1.1085068216,-3.36723766,1.3940690804\C,0,2.5108760698,-3.3145 604159,1.2573004215\C,0,0.3154505827,-2.270079551,1.081384356\C,0,3.14 63636473,-2.1639762519,0.8041721986\C,0,1.5311995704,0.9453177593,-0.1 4064494\C,0,-1.0177043735,0.6081092983,0.1955298875\C,0,0.9269179556,- 1.0912210248,0.6199813419\C,0,2.3434654242,-1.0623175552,0.4908326154\ C,0,0.4302838604,0.2007677526,0.2076608531\C,0,-1.4111133823,1.5783123 017,-0.9345412759\C,0,-2.940893206,1.5865080076,-1.0940926601\N,0,-0.7 879849985,2.8895870415,-0.7574866093\N,0,2.6795766478,0.1920068727,0.0 261851475\O,0,-3.430845705,2.8245969622,-1.3684312383\O,0,-3.658063834 4,0.612976571,-1.0253330745\H,0,0.6435786982,-4.2823989436,1.750795027 \H,0,3.1058091482,-4.1881135419,1.5100066532\H,0,-0.7646439803,-2.3245 887515,1.1930805065\H,0,4.2276916715,-2.1232008799,0.6983226421\H,0,1. 5719988795,1.9645398507,-0.4950780328\H,0,-1.3070892192,1.066428965,1. 1558423579\H,0,-1.6454335451,-0.2823214327,0.0933596845\H,0,-1.0313794 116,1.1594119488,-1.8777836682\H,0,-1.0936364318,3.5185669339,-1.49769 12676\H,0,-1.1185936942,3.3055644294,0.1130784428\H,0,3.6142166132,0.5 093580356,-0.1767155503\H,0,-4.3925017807,2.7072717585,-1.4879033322\\ Version=IA64L-G03RevC.02\State=1-A\HF=-681.8742493\RMSD=8.686e-09\Dipo le=0.1379295,1.2904111,-0.3815678\PG=C01 [X(C11H12N2O2)]\\@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 43.5 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 04:49:26 2006.