Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-1257.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 1258. 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 22-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------ uridine_3593 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 4.2667 -1.8135 -0.4809 H 1.9963 -2.2074 -0.4861 H -2.5171 -0.402 1.7328 H -0.1941 0.1023 1.6233 H -2.8384 -0.2574 -1.1447 H -0.1837 -1.4582 -1.0365 H -2.1569 2.1009 0.6889 H -3.7884 1.4629 0.4121 H 3.5061 2.1054 -0.4857 H -3.4791 -1.9468 0.4209 H -0.4278 -1.9565 2.5068 H -3.3022 3.2477 -0.8556 C 3.6271 -1.0506 -0.4842 C 2.2961 -1.2568 -0.488 C 4.0571 0.2436 -0.4827 C 1.8917 1.0063 -0.4944 C -2.0179 -0.7449 0.8221 C -0.4912 -0.7517 1.0049 C -2.198 0.2072 -0.388 C 0.0222 -0.5587 -0.4382 C -2.7975 1.5855 -0.0298 N 3.1885 1.2248 -0.4893 N 1.4099 -0.247 -0.4893 O 5.2486 0.5128 -0.4726 O 1.2105 2.0234 -0.4865 O -0.8956 0.4128 -0.9607 O -2.5121 -2.0554 0.5398 O 0.0047 -1.9339 1.6276 O -2.9254 2.4053 -1.1859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,13) 0.9955 estimate D2E/DX2 ! ! R2 R(2,14) 0.9968 estimate D2E/DX2 ! ! R3 R(3,17) 1.0937 estimate D2E/DX2 ! ! R4 R(4,18) 1.0954 estimate D2E/DX2 ! ! R5 R(5,19) 1.0948 estimate D2E/DX2 ! ! R6 R(6,20) 1.0998 estimate D2E/DX2 ! ! R7 R(7,21) 1.092 estimate D2E/DX2 ! ! R8 R(8,21) 1.0919 estimate D2E/DX2 ! ! R9 R(9,22) 0.9361 estimate D2E/DX2 ! ! R10 R(10,27) 0.9803 estimate D2E/DX2 ! ! R11 R(11,28) 0.9801 estimate D2E/DX2 ! ! R12 R(12,29) 0.9802 estimate D2E/DX2 ! ! R13 R(13,14) 1.3469 estimate D2E/DX2 ! ! R14 R(13,15) 1.3638 estimate D2E/DX2 ! ! R15 R(14,23) 1.3435 estimate D2E/DX2 ! ! R16 R(15,22) 1.3104 estimate D2E/DX2 ! ! R17 R(15,24) 1.2216 estimate D2E/DX2 ! ! R18 R(16,22) 1.3151 estimate D2E/DX2 ! ! R19 R(16,23) 1.3427 estimate D2E/DX2 ! ! R20 R(16,25) 1.2242 estimate D2E/DX2 ! ! R21 R(17,18) 1.5376 estimate D2E/DX2 ! ! R22 R(17,19) 1.5502 estimate D2E/DX2 ! ! R23 R(17,27) 1.4288 estimate D2E/DX2 ! ! R24 R(18,20) 1.5438 estimate D2E/DX2 ! ! R25 R(18,28) 1.4252 estimate D2E/DX2 ! ! R26 R(19,21) 1.5451 estimate D2E/DX2 ! ! R27 R(19,26) 1.4375 estimate D2E/DX2 ! ! R28 R(20,23) 1.4232 estimate D2E/DX2 ! ! R29 R(20,26) 1.435 estimate D2E/DX2 ! ! R30 R(21,29) 1.423 estimate D2E/DX2 ! ! A1 A(1,13,14) 121.1698 estimate D2E/DX2 ! ! A2 A(1,13,15) 121.6446 estimate D2E/DX2 ! ! A3 A(14,13,15) 117.1855 estimate D2E/DX2 ! ! A4 A(2,14,13) 116.31 estimate D2E/DX2 ! ! A5 A(2,14,23) 121.2257 estimate D2E/DX2 ! ! A6 A(13,14,23) 122.4639 estimate D2E/DX2 ! ! A7 A(13,15,22) 120.1034 estimate D2E/DX2 ! ! A8 A(13,15,24) 121.1098 estimate D2E/DX2 ! ! A9 A(22,15,24) 118.7866 estimate D2E/DX2 ! ! A10 A(22,16,23) 120.5906 estimate D2E/DX2 ! ! A11 A(22,16,25) 114.2458 estimate D2E/DX2 ! ! A12 A(23,16,25) 125.157 estimate D2E/DX2 ! ! A13 A(3,17,18) 110.8295 estimate D2E/DX2 ! ! A14 A(3,17,19) 113.8536 estimate D2E/DX2 ! ! A15 A(3,17,27) 107.111 estimate D2E/DX2 ! ! A16 A(18,17,19) 102.1731 estimate D2E/DX2 ! ! A17 A(18,17,27) 111.2767 estimate D2E/DX2 ! ! A18 A(19,17,27) 111.6485 estimate D2E/DX2 ! ! A19 A(4,18,17) 109.4481 estimate D2E/DX2 ! ! A20 A(4,18,20) 109.8791 estimate D2E/DX2 ! ! A21 A(4,18,28) 107.7969 estimate D2E/DX2 ! ! A22 A(17,18,20) 102.6215 estimate D2E/DX2 ! ! A23 A(17,18,28) 113.646 estimate D2E/DX2 ! ! A24 A(20,18,28) 113.3532 estimate D2E/DX2 ! ! A25 A(5,19,17) 110.2948 estimate D2E/DX2 ! ! A26 A(5,19,21) 108.1696 estimate D2E/DX2 ! ! A27 A(5,19,26) 108.3789 estimate D2E/DX2 ! ! A28 A(17,19,21) 114.3283 estimate D2E/DX2 ! ! A29 A(17,19,26) 107.0713 estimate D2E/DX2 ! ! A30 A(21,19,26) 108.4392 estimate D2E/DX2 ! ! A31 A(6,20,18) 110.1224 estimate D2E/DX2 ! ! A32 A(6,20,23) 110.0082 estimate D2E/DX2 ! ! A33 A(6,20,26) 103.6446 estimate D2E/DX2 ! ! A34 A(18,20,23) 112.6563 estimate D2E/DX2 ! ! A35 A(18,20,26) 102.2572 estimate D2E/DX2 ! ! A36 A(23,20,26) 117.535 estimate D2E/DX2 ! ! A37 A(7,21,8) 108.6025 estimate D2E/DX2 ! ! A38 A(7,21,19) 110.2413 estimate D2E/DX2 ! ! A39 A(7,21,29) 108.3915 estimate D2E/DX2 ! ! A40 A(8,21,19) 110.2292 estimate D2E/DX2 ! ! A41 A(8,21,29) 108.1751 estimate D2E/DX2 ! ! A42 A(19,21,29) 111.1265 estimate D2E/DX2 ! ! A43 A(9,22,15) 118.649 estimate D2E/DX2 ! ! A44 A(9,22,16) 119.397 estimate D2E/DX2 ! ! A45 A(15,22,16) 121.9532 estimate D2E/DX2 ! ! A46 A(14,23,16) 117.7018 estimate D2E/DX2 ! ! A47 A(14,23,20) 118.5883 estimate D2E/DX2 ! ! A48 A(16,23,20) 123.672 estimate D2E/DX2 ! ! A49 A(19,26,20) 109.7293 estimate D2E/DX2 ! ! A50 A(10,27,17) 105.2808 estimate D2E/DX2 ! ! A51 A(11,28,18) 104.9232 estimate D2E/DX2 ! ! A52 A(12,29,21) 104.8271 estimate D2E/DX2 ! ! D1 D(1,13,14,2) 0.0776 estimate D2E/DX2 ! ! D2 D(1,13,14,23) 179.8387 estimate D2E/DX2 ! ! D3 D(15,13,14,2) -179.8104 estimate D2E/DX2 ! ! D4 D(15,13,14,23) -0.0493 estimate D2E/DX2 ! ! D5 D(1,13,15,22) 179.8918 estimate D2E/DX2 ! ! D6 D(1,13,15,24) -0.2533 estimate D2E/DX2 ! ! D7 D(14,13,15,22) -0.2207 estimate D2E/DX2 ! ! D8 D(14,13,15,24) 179.6341 estimate D2E/DX2 ! ! D9 D(2,14,23,16) -179.8774 estimate D2E/DX2 ! ! D10 D(2,14,23,20) 2.2796 estimate D2E/DX2 ! ! D11 D(13,14,23,16) 0.373 estimate D2E/DX2 ! ! D12 D(13,14,23,20) -177.4699 estimate D2E/DX2 ! ! D13 D(13,15,22,9) 179.8314 estimate D2E/DX2 ! ! D14 D(13,15,22,16) 0.1583 estimate D2E/DX2 ! ! D15 D(24,15,22,9) -0.0268 estimate D2E/DX2 ! ! D16 D(24,15,22,16) -179.6999 estimate D2E/DX2 ! ! D17 D(23,16,22,9) -179.4881 estimate D2E/DX2 ! ! D18 D(23,16,22,15) 0.1827 estimate D2E/DX2 ! ! D19 D(25,16,22,9) -0.3779 estimate D2E/DX2 ! ! D20 D(25,16,22,15) 179.2929 estimate D2E/DX2 ! ! D21 D(22,16,23,14) -0.4384 estimate D2E/DX2 ! ! D22 D(22,16,23,20) 177.2856 estimate D2E/DX2 ! ! D23 D(25,16,23,14) -179.4461 estimate D2E/DX2 ! ! D24 D(25,16,23,20) -1.7221 estimate D2E/DX2 ! ! D25 D(3,17,18,4) -36.43 estimate D2E/DX2 ! ! D26 D(3,17,18,20) -153.0845 estimate D2E/DX2 ! ! D27 D(3,17,18,28) 84.1306 estimate D2E/DX2 ! ! D28 D(19,17,18,4) 85.2181 estimate D2E/DX2 ! ! D29 D(19,17,18,20) -31.4363 estimate D2E/DX2 ! ! D30 D(19,17,18,28) -154.2213 estimate D2E/DX2 ! ! D31 D(27,17,18,4) -155.5066 estimate D2E/DX2 ! ! D32 D(27,17,18,20) 87.8389 estimate D2E/DX2 ! ! D33 D(27,17,18,28) -34.946 estimate D2E/DX2 ! ! D34 D(3,17,19,5) -110.5657 estimate D2E/DX2 ! ! D35 D(3,17,19,21) 11.5794 estimate D2E/DX2 ! ! D36 D(3,17,19,26) 131.7093 estimate D2E/DX2 ! ! D37 D(18,17,19,5) 129.8881 estimate D2E/DX2 ! ! D38 D(18,17,19,21) -107.9668 estimate D2E/DX2 ! ! D39 D(18,17,19,26) 12.1631 estimate D2E/DX2 ! ! D40 D(27,17,19,5) 10.875 estimate D2E/DX2 ! ! D41 D(27,17,19,21) 133.0201 estimate D2E/DX2 ! ! D42 D(27,17,19,26) -106.85 estimate D2E/DX2 ! ! D43 D(3,17,27,10) 59.961 estimate D2E/DX2 ! ! D44 D(18,17,27,10) -178.7636 estimate D2E/DX2 ! ! D45 D(19,17,27,10) -65.3089 estimate D2E/DX2 ! ! D46 D(4,18,20,6) 174.2375 estimate D2E/DX2 ! ! D47 D(4,18,20,23) 51.0209 estimate D2E/DX2 ! ! D48 D(4,18,20,26) -76.0869 estimate D2E/DX2 ! ! D49 D(17,18,20,6) -69.417 estimate D2E/DX2 ! ! D50 D(17,18,20,23) 167.3664 estimate D2E/DX2 ! ! D51 D(17,18,20,26) 40.2586 estimate D2E/DX2 ! ! D52 D(28,18,20,6) 53.5649 estimate D2E/DX2 ! ! D53 D(28,18,20,23) -69.6518 estimate D2E/DX2 ! ! D54 D(28,18,20,26) 163.2404 estimate D2E/DX2 ! ! D55 D(4,18,28,11) 60.8987 estimate D2E/DX2 ! ! D56 D(17,18,28,11) -60.5871 estimate D2E/DX2 ! ! D57 D(20,18,28,11) -177.2582 estimate D2E/DX2 ! ! D58 D(5,19,21,7) -177.2504 estimate D2E/DX2 ! ! D59 D(5,19,21,8) 62.8663 estimate D2E/DX2 ! ! D60 D(5,19,21,29) -57.0523 estimate D2E/DX2 ! ! D61 D(17,19,21,7) 59.4505 estimate D2E/DX2 ! ! D62 D(17,19,21,8) -60.4328 estimate D2E/DX2 ! ! D63 D(17,19,21,29) 179.6486 estimate D2E/DX2 ! ! D64 D(26,19,21,7) -59.9129 estimate D2E/DX2 ! ! D65 D(26,19,21,8) -179.7962 estimate D2E/DX2 ! ! D66 D(26,19,21,29) 60.2851 estimate D2E/DX2 ! ! D67 D(5,19,26,20) -105.057 estimate D2E/DX2 ! ! D68 D(17,19,26,20) 13.9143 estimate D2E/DX2 ! ! D69 D(21,19,26,20) 137.7397 estimate D2E/DX2 ! ! D70 D(6,20,23,14) -37.5149 estimate D2E/DX2 ! ! D71 D(6,20,23,16) 144.78 estimate D2E/DX2 ! ! D72 D(18,20,23,14) 85.7653 estimate D2E/DX2 ! ! D73 D(18,20,23,16) -91.9398 estimate D2E/DX2 ! ! D74 D(26,20,23,14) -155.7414 estimate D2E/DX2 ! ! D75 D(26,20,23,16) 26.5535 estimate D2E/DX2 ! ! D76 D(6,20,26,19) 80.5936 estimate D2E/DX2 ! ! D77 D(18,20,26,19) -33.9266 estimate D2E/DX2 ! ! D78 D(23,20,26,19) -157.8308 estimate D2E/DX2 ! ! D79 D(7,21,29,12) -58.2551 estimate D2E/DX2 ! ! D80 D(8,21,29,12) 59.3247 estimate D2E/DX2 ! ! D81 D(19,21,29,12) -179.5433 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 173 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.304322 0.000000 3 H 7.274115 5.343572 0.000000 4 H 5.291189 3.818656 2.379630 0.000000 5 H 7.303734 5.254577 2.898991 3.844936 0.000000 6 H 4.498999 2.369945 3.772179 3.083797 2.915658 7 H 7.612726 6.098454 2.735686 2.952980 3.064002 8 H 8.741675 6.909459 2.615015 4.029545 2.507102 9 H 3.992031 4.569435 6.891135 4.706567 6.802190 10 H 7.799258 5.556129 2.243420 4.054109 2.390747 11 H 5.566429 3.859619 2.716748 2.252520 4.693760 12 H 9.112870 7.613721 4.542742 5.069396 3.547452 13 C 0.995548 1.999425 6.564066 4.513569 6.547375 14 C 2.047738 0.996757 5.369314 3.536359 5.271920 15 C 2.067751 3.202235 6.967449 4.746357 6.945298 16 C 3.686744 3.215413 5.136268 3.106836 4.938995 17 C 6.506605 4.468120 1.093689 2.164698 2.186133 18 C 5.096335 3.244965 2.180917 1.095446 3.220941 19 C 6.773788 4.840668 2.229516 2.841117 1.094788 20 C 4.426299 2.572465 3.344524 2.175658 2.961918 21 C 7.852364 6.129830 2.671243 3.422034 2.154288 22 N 3.223950 3.633366 6.335462 4.143075 6.240993 23 N 3.258113 2.046227 4.514763 2.675426 4.298571 24 O 2.525048 4.239944 8.124454 5.846733 8.151349 25 O 4.905323 4.303156 4.970197 3.180375 4.693492 26 O 5.642336 3.931129 3.247784 2.695472 2.063370 27 O 6.859481 4.626148 2.038874 3.347053 2.485320 28 O 4.756565 2.917019 2.952501 2.045886 4.310396 29 O 8.367891 6.781582 4.070191 4.544823 2.664439 6 7 8 9 10 6 H 0.000000 7 H 4.420149 0.000000 8 H 4.860569 1.773543 0.000000 9 H 5.159191 5.783535 7.377573 0.000000 10 H 3.636263 4.266604 3.423711 8.126209 0.000000 11 H 3.586483 4.770434 5.231988 6.397629 3.696147 12 H 5.648297 2.238826 2.242535 6.913366 5.351969 13 C 3.872127 6.690499 7.881033 3.158319 7.219450 14 C 2.547709 5.699864 6.725183 3.573303 5.886861 15 C 4.602956 6.590600 7.989946 1.941625 7.899915 16 C 3.267249 4.357695 5.770075 1.953045 6.197101 17 C 2.706932 2.852304 2.859572 6.352096 1.934071 18 C 2.181974 3.318394 4.015893 5.134522 3.270606 19 C 2.692864 2.178876 2.178604 6.012443 2.633487 20 C 1.099754 3.618329 4.396652 4.386028 3.863156 21 C 4.136364 1.092033 1.091874 6.341413 3.625583 22 N 4.343921 5.543375 7.038917 0.936130 7.439382 23 N 2.075089 4.429769 5.546044 3.150850 5.255483 24 O 5.806265 7.662413 9.129773 2.360689 9.111571 25 O 3.790492 3.567486 5.109857 2.297064 6.211136 26 O 2.003294 2.676143 3.369804 4.739777 3.761782 27 O 2.874511 4.174114 3.744821 7.388006 0.980316 28 O 2.712787 4.672610 5.234816 5.748198 3.686889 29 O 4.739818 2.048933 2.046092 6.476451 4.672169 11 12 13 14 15 11 H 0.000000 12 H 6.830198 0.000000 13 C 5.119468 8.162629 0.000000 14 C 4.108289 7.194902 1.346883 0.000000 15 C 5.821673 7.957573 1.363765 2.313514 0.000000 16 C 4.813052 5.668416 2.691200 2.298957 2.295823 17 C 2.614308 4.517185 5.802232 4.537510 6.291682 18 C 1.926465 5.230524 4.389437 3.202018 4.887802 19 C 4.024310 3.268417 5.960126 4.727603 6.255923 20 C 3.290801 5.070951 3.638597 2.379169 4.114132 21 C 4.959393 1.923428 6.959238 5.850930 6.999382 22 N 5.672293 6.808486 2.317292 2.637180 1.310444 23 N 3.908471 5.878009 2.358342 1.343521 2.692285 24 O 6.869919 8.985686 2.252469 3.442234 1.221574 25 O 5.242468 4.690374 3.910171 3.455176 3.357206 26 O 4.225633 3.720138 4.777385 3.632899 4.978589 27 O 2.867608 5.540241 6.304600 4.981257 7.034579 28 O 0.980081 6.629544 4.285055 3.191354 5.061306 29 O 6.236933 0.980160 7.441161 6.415770 7.343211 16 17 18 19 20 16 C 0.000000 17 C 4.481612 0.000000 18 C 3.319138 1.537620 0.000000 19 C 4.168396 1.550249 2.402671 0.000000 20 C 2.438732 2.405210 1.543815 2.349130 0.000000 21 C 4.747623 2.600822 3.442692 1.545127 3.565823 22 N 1.315089 5.718924 4.436144 5.482714 3.634410 23 N 1.342728 3.703713 2.470129 3.637788 1.423193 24 O 3.393051 7.487328 6.060303 7.453348 5.335218 25 O 1.224168 4.449549 3.580675 3.863438 2.842821 26 O 2.887684 2.403789 2.320169 1.437533 1.434983 27 O 5.462328 1.428754 2.449487 2.465528 3.101495 28 O 4.087595 2.480617 1.425226 3.674077 2.481735 29 O 5.063578 3.844396 4.548800 2.448959 4.246492 21 22 23 24 25 21 C 0.000000 22 N 6.014436 0.000000 23 N 4.612094 2.308596 0.000000 24 O 8.129359 2.179733 3.913207 0.000000 25 O 4.057634 2.133132 2.279141 4.311422 0.000000 26 O 2.420542 4.190637 2.443948 6.164368 2.693428 27 O 3.696221 6.656996 4.439757 8.237055 5.616730 28 O 4.794317 4.959358 3.049833 6.155946 4.645815 29 O 1.423024 6.265669 5.129793 8.420489 4.211968 26 27 28 29 26 O 0.000000 27 O 3.310073 0.000000 28 O 3.607886 2.744513 0.000000 29 O 2.853219 4.800698 5.943898 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.906560 -1.688480 -0.739730 2 1 0 1.647428 -2.006243 -1.064148 3 1 0 -3.041618 -1.084256 1.326785 4 1 0 -0.722328 -0.622001 1.591085 5 1 0 -3.141714 0.143221 -1.297606 6 1 0 -0.491183 -1.061673 -1.452443 7 1 0 -2.627499 1.619884 1.337382 8 1 0 -4.226259 1.166162 0.718061 9 1 0 3.108827 1.955917 0.680942 10 1 0 -3.883941 -1.999480 -0.540241 11 1 0 -1.002481 -2.856951 1.609977 12 1 0 -3.661986 3.287663 0.260026 13 6 0 3.261400 -0.968406 -0.502289 14 6 0 1.936812 -1.131526 -0.683819 15 6 0 3.676839 0.220507 0.020923 16 6 0 1.511143 0.973735 0.135866 17 6 0 -2.470279 -1.067421 0.394346 18 6 0 -0.962211 -1.172970 0.675175 19 6 0 -2.566271 0.274697 -0.375576 20 6 0 -0.341138 -0.459188 -0.544722 21 6 0 -3.205554 1.427031 0.431183 22 7 0 2.801409 1.148425 0.320677 23 7 0 1.043136 -0.178789 -0.369681 24 8 0 4.861224 0.442320 0.221611 25 8 0 0.821064 1.925700 0.476661 26 8 0 -1.225773 0.655659 -0.728332 27 8 0 -2.927924 -2.164051 -0.398938 28 8 0 -0.503780 -2.512372 0.839832 29 8 0 -3.252321 2.625248 -0.335032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8674557 0.3023244 0.2392725 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1317.5559782377 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -910.921928787 A.U. after 16 cycles Convg = 0.2306D-08 -V/T = 2.0072 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) (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) (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 -- -19.17274 -19.17091 -19.16534 -19.14798 -19.10166 Alpha occ. eigenvalues -- -19.09097 -14.41641 -14.37332 -10.32138 -10.30334 Alpha occ. eigenvalues -- -10.27001 -10.26434 -10.26413 -10.25759 -10.25071 Alpha occ. eigenvalues -- -10.24426 -10.18064 -1.10061 -1.06887 -1.04435 Alpha occ. eigenvalues -- -1.03388 -1.02823 -1.01853 -0.99661 -0.94378 Alpha occ. eigenvalues -- -0.81927 -0.78893 -0.77428 -0.72561 -0.69397 Alpha occ. eigenvalues -- -0.65382 -0.62892 -0.61517 -0.60615 -0.57198 Alpha occ. eigenvalues -- -0.55798 -0.54555 -0.52193 -0.51706 -0.50494 Alpha occ. eigenvalues -- -0.49303 -0.47845 -0.47147 -0.45494 -0.44482 Alpha occ. eigenvalues -- -0.44230 -0.43298 -0.41070 -0.40536 -0.39111 Alpha occ. eigenvalues -- -0.38973 -0.38572 -0.37085 -0.36590 -0.34833 Alpha occ. eigenvalues -- -0.32974 -0.29487 -0.29001 -0.28123 -0.27058 Alpha occ. eigenvalues -- -0.26488 -0.25581 -0.23651 -0.23214 Alpha virt. eigenvalues -- -0.03368 0.02364 0.03278 0.05654 0.06478 Alpha virt. eigenvalues -- 0.08400 0.08953 0.10500 0.11630 0.12141 Alpha virt. eigenvalues -- 0.13609 0.14001 0.14975 0.15778 0.16300 Alpha virt. eigenvalues -- 0.16831 0.19027 0.19417 0.21107 0.21817 Alpha virt. eigenvalues -- 0.22360 0.23800 0.24745 0.26737 0.27801 Alpha virt. eigenvalues -- 0.28788 0.29866 0.30140 0.33152 0.35862 Alpha virt. eigenvalues -- 0.39786 0.41920 0.46660 0.48671 0.50514 Alpha virt. eigenvalues -- 0.52406 0.53103 0.54278 0.54607 0.55050 Alpha virt. eigenvalues -- 0.56714 0.58018 0.58132 0.58688 0.60284 Alpha virt. eigenvalues -- 0.61400 0.62367 0.63015 0.64076 0.66578 Alpha virt. eigenvalues -- 0.67602 0.68123 0.68701 0.70386 0.71394 Alpha virt. eigenvalues -- 0.73865 0.75991 0.77996 0.78453 0.79126 Alpha virt. eigenvalues -- 0.80541 0.81259 0.81603 0.83792 0.84015 Alpha virt. eigenvalues -- 0.84820 0.85211 0.85908 0.86909 0.87690 Alpha virt. eigenvalues -- 0.89063 0.90590 0.91631 0.92815 0.93624 Alpha virt. eigenvalues -- 0.94308 0.94937 0.96138 0.97057 0.98164 Alpha virt. eigenvalues -- 0.98561 0.99383 1.01587 1.03843 1.04250 Alpha virt. eigenvalues -- 1.05768 1.06301 1.08010 1.09814 1.11331 Alpha virt. eigenvalues -- 1.12911 1.13668 1.15455 1.17569 1.20000 Alpha virt. eigenvalues -- 1.22127 1.27003 1.28262 1.28834 1.32990 Alpha virt. eigenvalues -- 1.33575 1.35536 1.36868 1.39435 1.40703 Alpha virt. eigenvalues -- 1.42246 1.43186 1.44728 1.44941 1.45675 Alpha virt. eigenvalues -- 1.48491 1.48770 1.53098 1.54004 1.56612 Alpha virt. eigenvalues -- 1.58278 1.60590 1.64141 1.66328 1.66967 Alpha virt. eigenvalues -- 1.70384 1.72103 1.72604 1.74481 1.74865 Alpha virt. eigenvalues -- 1.76435 1.78145 1.80313 1.80916 1.82229 Alpha virt. eigenvalues -- 1.83805 1.83955 1.86889 1.88273 1.89075 Alpha virt. eigenvalues -- 1.91159 1.91582 1.93733 1.94851 1.96473 Alpha virt. eigenvalues -- 1.97200 2.01130 2.02355 2.03715 2.05067 Alpha virt. eigenvalues -- 2.06276 2.06831 2.07237 2.08709 2.10372 Alpha virt. eigenvalues -- 2.11566 2.15050 2.16690 2.19046 2.19642 Alpha virt. eigenvalues -- 2.21058 2.23485 2.24984 2.29394 2.30568 Alpha virt. eigenvalues -- 2.33016 2.33976 2.34696 2.35933 2.37905 Alpha virt. eigenvalues -- 2.39872 2.42710 2.42907 2.44990 2.45454 Alpha virt. eigenvalues -- 2.47626 2.48917 2.52301 2.53971 2.58547 Alpha virt. eigenvalues -- 2.59975 2.62120 2.65289 2.67470 2.70071 Alpha virt. eigenvalues -- 2.71371 2.72888 2.75094 2.76858 2.78468 Alpha virt. eigenvalues -- 2.83724 2.85321 2.90040 2.90454 2.92422 Alpha virt. eigenvalues -- 2.93305 2.98407 2.98999 3.03777 3.08426 Alpha virt. eigenvalues -- 3.22621 3.34671 3.62791 3.68390 3.76384 Alpha virt. eigenvalues -- 3.91157 4.00293 4.09514 4.12851 4.15742 Alpha virt. eigenvalues -- 4.18935 4.27892 4.28976 4.39928 4.42942 Alpha virt. eigenvalues -- 4.45963 4.58658 4.68664 4.71117 4.77240 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.151263 2 H 0.182864 3 H 0.128357 4 H 0.154269 5 H 0.146169 6 H 0.172805 7 H 0.141392 8 H 0.111444 9 H 0.346310 10 H 0.397121 11 H 0.405021 12 H 0.394871 13 C -0.234743 14 C 0.126075 15 C 0.608425 16 C 0.766436 17 C 0.037004 18 C 0.113481 19 C 0.135460 20 C 0.279866 21 C -0.033653 22 N -0.609725 23 N -0.504425 24 O -0.546656 25 O -0.528413 26 O -0.493494 27 O -0.620320 28 O -0.620175 29 O -0.607029 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.083481 14 C 0.308939 15 C 0.608425 16 C 0.766436 17 C 0.165361 18 C 0.267750 19 C 0.281629 20 C 0.452672 21 C 0.219183 22 N -0.263415 23 N -0.504425 24 O -0.546656 25 O -0.528413 26 O -0.493494 27 O -0.223199 28 O -0.215154 29 O -0.212159 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4395.7599 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7431 Y= -2.8209 Z= 2.0084 Tot= 7.5803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.089343671 RMS 0.018830135 Step number 1 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00387 0.00840 0.01311 0.01358 Eigenvalues --- 0.01385 0.01387 0.02026 0.02486 0.02582 Eigenvalues --- 0.02619 0.02670 0.02672 0.02737 0.02795 Eigenvalues --- 0.02846 0.03030 0.03599 0.04176 0.04907 Eigenvalues --- 0.04917 0.04984 0.05218 0.05389 0.05659 Eigenvalues --- 0.05943 0.06182 0.06418 0.07714 0.08529 Eigenvalues --- 0.10004 0.11567 0.13105 0.13860 0.15424 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16793 0.18484 0.20642 0.22053 Eigenvalues --- 0.22385 0.23477 0.24612 0.24979 0.24997 Eigenvalues --- 0.25000 0.25613 0.27470 0.27744 0.28070 Eigenvalues --- 0.33709 0.34191 0.34265 0.34390 0.34579 Eigenvalues --- 0.34597 0.37805 0.38395 0.41169 0.41683 Eigenvalues --- 0.41983 0.42008 0.48263 0.48480 0.48847 Eigenvalues --- 0.51249 0.51323 0.51354 0.51369 0.54583 Eigenvalues --- 0.56256 0.60941 0.61157 0.63202 0.93560 Eigenvalues --- 0.946891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=1.271D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.342D-01. Angle between NR and scaled steps= 57.90 degrees. Angle between quadratic step and forces= 13.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03781930 RMS(Int)= 0.00056870 Iteration 2 RMS(Cart)= 0.00073434 RMS(Int)= 0.00009333 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00009333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88131 0.07669 0.00000 0.09364 0.09364 1.97495 R2 1.88360 0.07931 0.00000 0.09709 0.09709 1.98069 R3 2.06677 0.00459 0.00000 0.00676 0.00676 2.07354 R4 2.07009 0.00232 0.00000 0.00343 0.00343 2.07353 R5 2.06885 0.00270 0.00000 0.00399 0.00399 2.07284 R6 2.07823 -0.00068 0.00000 -0.00101 -0.00101 2.07723 R7 2.06364 0.00566 0.00000 0.00833 0.00833 2.07197 R8 2.06334 0.00761 0.00000 0.01119 0.01119 2.07454 R9 1.76903 0.08517 0.00000 0.09026 0.09026 1.85929 R10 1.85253 -0.00973 0.00000 -0.01148 -0.01148 1.84105 R11 1.85209 -0.00983 0.00000 -0.01159 -0.01159 1.84049 R12 1.85223 -0.01048 0.00000 -0.01236 -0.01236 1.83987 R13 2.54524 0.01758 0.00000 0.01709 0.01689 2.56213 R14 2.57714 0.07902 0.00000 0.09241 0.09242 2.66956 R15 2.53889 0.04619 0.00000 0.04877 0.04856 2.58745 R16 2.47638 0.08934 0.00000 0.09379 0.09400 2.57038 R17 2.30844 0.03720 0.00000 0.02903 0.02903 2.33747 R18 2.48516 0.08177 0.00000 0.08708 0.08728 2.57243 R19 2.53739 0.05622 0.00000 0.06248 0.06247 2.59986 R20 2.31334 0.01894 0.00000 0.01492 0.01492 2.32826 R21 2.90568 -0.00497 0.00000 -0.00724 -0.00722 2.89846 R22 2.92955 -0.00138 0.00000 -0.00120 -0.00122 2.92833 R23 2.69995 -0.00147 0.00000 -0.00196 -0.00196 2.69799 R24 2.91739 -0.00771 0.00000 -0.01263 -0.01264 2.90475 R25 2.69329 -0.00326 0.00000 -0.00434 -0.00434 2.68895 R26 2.91987 -0.01440 0.00000 -0.02341 -0.02341 2.89645 R27 2.71654 0.00035 0.00000 0.00014 0.00013 2.71668 R28 2.68945 0.02482 0.00000 0.03291 0.03291 2.72236 R29 2.71172 -0.00940 0.00000 -0.01395 -0.01392 2.69780 R30 2.68913 0.00187 0.00000 0.00248 0.00248 2.69161 A1 2.11481 -0.00406 0.00000 -0.00434 -0.00424 2.11057 A2 2.12310 -0.00967 0.00000 -0.01568 -0.01558 2.10752 A3 2.04527 0.01373 0.00000 0.02002 0.01983 2.06510 A4 2.02999 0.00949 0.00000 0.02474 0.02494 2.05493 A5 2.11579 -0.01983 0.00000 -0.03459 -0.03439 2.08140 A6 2.13740 0.01034 0.00000 0.00985 0.00946 2.14685 A7 2.09620 -0.03292 0.00000 -0.05296 -0.05273 2.04347 A8 2.11377 0.01812 0.00000 0.02932 0.02920 2.14297 A9 2.07322 0.01480 0.00000 0.02364 0.02353 2.09674 A10 2.10470 -0.03361 0.00000 -0.05440 -0.05422 2.05048 A11 1.99396 0.04231 0.00000 0.07086 0.07076 2.06473 A12 2.18440 -0.00871 0.00000 -0.01649 -0.01659 2.16782 A13 1.93434 0.00144 0.00000 0.00285 0.00286 1.93720 A14 1.98712 -0.00194 0.00000 -0.00518 -0.00518 1.98194 A15 1.86944 0.00377 0.00000 0.00994 0.00994 1.87938 A16 1.78326 -0.00109 0.00000 -0.00175 -0.00175 1.78151 A17 1.94215 -0.00615 0.00000 -0.01460 -0.01457 1.92757 A18 1.94863 0.00343 0.00000 0.00742 0.00736 1.95599 A19 1.91023 -0.00279 0.00000 -0.00594 -0.00600 1.90423 A20 1.91775 -0.00232 0.00000 -0.00624 -0.00628 1.91147 A21 1.88141 0.00459 0.00000 0.01180 0.01171 1.89313 A22 1.79108 -0.00107 0.00000 -0.00294 -0.00294 1.78814 A23 1.98350 0.00737 0.00000 0.01619 0.01613 1.99962 A24 1.97839 -0.00634 0.00000 -0.01425 -0.01417 1.96422 A25 1.92501 -0.00171 0.00000 -0.00419 -0.00417 1.92083 A26 1.88792 0.00171 0.00000 0.00388 0.00387 1.89179 A27 1.89157 -0.00078 0.00000 -0.00125 -0.00125 1.89032 A28 1.99541 -0.00095 0.00000 -0.00220 -0.00219 1.99321 A29 1.86875 0.00043 0.00000 0.00177 0.00174 1.87049 A30 1.89262 0.00132 0.00000 0.00202 0.00204 1.89466 A31 1.92200 -0.00194 0.00000 -0.00330 -0.00337 1.91863 A32 1.92001 -0.00414 0.00000 -0.01055 -0.01053 1.90947 A33 1.80894 0.00783 0.00000 0.01836 0.01831 1.82725 A34 1.96622 0.00515 0.00000 0.00988 0.00999 1.97622 A35 1.78473 0.00498 0.00000 0.00976 0.00978 1.79450 A36 2.05137 -0.01115 0.00000 -0.02227 -0.02233 2.02904 A37 1.89547 0.00041 0.00000 0.00163 0.00141 1.89688 A38 1.92407 -0.00200 0.00000 -0.00595 -0.00588 1.91819 A39 1.89179 0.00989 0.00000 0.02042 0.02027 1.91206 A40 1.92386 -0.00320 0.00000 -0.00877 -0.00872 1.91514 A41 1.88801 0.00943 0.00000 0.01902 0.01882 1.90683 A42 1.93952 -0.01384 0.00000 -0.02493 -0.02493 1.91459 A43 2.07082 -0.00726 0.00000 -0.01587 -0.01606 2.05475 A44 2.08387 -0.01555 0.00000 -0.03264 -0.03283 2.05104 A45 2.12848 0.02281 0.00000 0.04850 0.04889 2.17738 A46 2.05428 0.01967 0.00000 0.02901 0.02880 2.08308 A47 2.06976 -0.01521 0.00000 -0.02372 -0.02361 2.04614 A48 2.15848 -0.00448 0.00000 -0.00535 -0.00525 2.15323 A49 1.91514 -0.00385 0.00000 -0.00824 -0.00823 1.90691 A50 1.83750 0.00489 0.00000 0.00990 0.00990 1.84740 A51 1.83125 0.00932 0.00000 0.01887 0.01887 1.85012 A52 1.82958 0.00747 0.00000 0.01512 0.01512 1.84469 D1 0.00135 0.00012 0.00000 0.00028 0.00024 0.00159 D2 3.13878 0.00039 0.00000 0.00099 0.00099 3.13976 D3 -3.13828 0.00004 0.00000 -0.00003 -0.00011 -3.13839 D4 -0.00086 0.00031 0.00000 0.00069 0.00064 -0.00022 D5 3.13970 0.00041 0.00000 0.00099 0.00096 3.14066 D6 -0.00442 -0.00006 0.00000 -0.00015 -0.00017 -0.00459 D7 -0.00385 0.00049 0.00000 0.00131 0.00132 -0.00254 D8 3.13521 0.00003 0.00000 0.00017 0.00019 3.13540 D9 -3.13945 -0.00066 0.00000 -0.00189 -0.00197 -3.14142 D10 0.03979 0.00008 0.00000 0.00006 0.00001 0.03980 D11 0.00651 -0.00101 0.00000 -0.00279 -0.00287 0.00364 D12 -3.09743 -0.00027 0.00000 -0.00083 -0.00089 -3.09833 D13 3.13865 -0.00078 0.00000 -0.00192 -0.00191 3.13674 D14 0.00276 -0.00033 0.00000 -0.00076 -0.00073 0.00203 D15 -0.00047 -0.00033 0.00000 -0.00082 -0.00083 -0.00130 D16 -3.13636 0.00012 0.00000 0.00034 0.00035 -3.13601 D17 -3.13266 -0.00032 0.00000 -0.00083 -0.00076 -3.13342 D18 0.00319 -0.00074 0.00000 -0.00193 -0.00189 0.00130 D19 -0.00660 -0.00135 0.00000 -0.00350 -0.00357 -0.01016 D20 3.12925 -0.00177 0.00000 -0.00461 -0.00469 3.12456 D21 -0.00765 0.00136 0.00000 0.00359 0.00358 -0.00408 D22 3.09422 0.00037 0.00000 0.00116 0.00111 3.09533 D23 -3.13193 0.00207 0.00000 0.00583 0.00577 -3.12615 D24 -0.03006 0.00108 0.00000 0.00339 0.00331 -0.02675 D25 -0.63582 -0.00171 0.00000 -0.00437 -0.00435 -0.64017 D26 -2.67183 0.00268 0.00000 0.00680 0.00681 -2.66501 D27 1.46836 0.00710 0.00000 0.01729 0.01731 1.48566 D28 1.48734 -0.00391 0.00000 -0.01009 -0.01006 1.47728 D29 -0.54867 0.00048 0.00000 0.00108 0.00110 -0.54757 D30 -2.69167 0.00489 0.00000 0.01157 0.01159 -2.68008 D31 -2.71410 -0.00339 0.00000 -0.00920 -0.00917 -2.72327 D32 1.53308 0.00101 0.00000 0.00198 0.00199 1.53507 D33 -0.60992 0.00542 0.00000 0.01246 0.01248 -0.59744 D34 -1.92974 -0.00143 0.00000 -0.00320 -0.00319 -1.93293 D35 0.20210 -0.00119 0.00000 -0.00290 -0.00288 0.19922 D36 2.29876 0.00018 0.00000 -0.00047 -0.00045 2.29831 D37 2.26698 -0.00152 0.00000 -0.00294 -0.00296 2.26401 D38 -1.88438 -0.00127 0.00000 -0.00263 -0.00265 -1.88702 D39 0.21229 0.00010 0.00000 -0.00021 -0.00022 0.21207 D40 0.18980 0.00472 0.00000 0.01173 0.01172 0.20153 D41 2.32164 0.00497 0.00000 0.01203 0.01204 2.33368 D42 -1.86489 0.00634 0.00000 0.01446 0.01447 -1.85042 D43 1.04652 0.00089 0.00000 0.00209 0.00215 1.04867 D44 -3.12001 0.00142 0.00000 0.00326 0.00326 -3.11675 D45 -1.13985 -0.00158 0.00000 -0.00325 -0.00332 -1.14317 D46 3.04102 -0.00337 0.00000 -0.00855 -0.00850 3.03251 D47 0.89048 -0.00024 0.00000 0.00053 0.00057 0.89105 D48 -1.32797 0.00706 0.00000 0.01547 0.01550 -1.31247 D49 -1.21156 -0.00812 0.00000 -0.01955 -0.01951 -1.23107 D50 2.92109 -0.00498 0.00000 -0.01047 -0.01044 2.91066 D51 0.70264 0.00231 0.00000 0.00447 0.00449 0.70713 D52 0.93488 -0.00331 0.00000 -0.00956 -0.00955 0.92533 D53 -1.21565 -0.00017 0.00000 -0.00048 -0.00047 -1.21613 D54 2.84908 0.00712 0.00000 0.01446 0.01445 2.86353 D55 1.06288 0.00318 0.00000 0.00790 0.00803 1.07091 D56 -1.05744 -0.00130 0.00000 -0.00338 -0.00352 -1.06097 D57 -3.09374 -0.00061 0.00000 -0.00087 -0.00086 -3.09460 D58 -3.09360 -0.00172 0.00000 -0.00418 -0.00421 -3.09782 D59 1.09722 0.00109 0.00000 0.00317 0.00320 1.10043 D60 -0.99575 0.00035 0.00000 0.00126 0.00124 -0.99451 D61 1.03761 -0.00014 0.00000 -0.00018 -0.00022 1.03739 D62 -1.05475 0.00266 0.00000 0.00717 0.00720 -1.04755 D63 3.13546 0.00193 0.00000 0.00526 0.00524 3.14069 D64 -1.04568 -0.00100 0.00000 -0.00245 -0.00246 -1.04814 D65 -3.13804 0.00180 0.00000 0.00490 0.00495 -3.13308 D66 1.05217 0.00106 0.00000 0.00299 0.00299 1.05516 D67 -1.83359 0.00174 0.00000 0.00425 0.00425 -1.82934 D68 0.24285 -0.00047 0.00000 -0.00039 -0.00039 0.24246 D69 2.40401 -0.00058 0.00000 -0.00078 -0.00077 2.40324 D70 -0.65476 0.00339 0.00000 0.01006 0.01015 -0.64461 D71 2.52689 0.00364 0.00000 0.01139 0.01146 2.53834 D72 1.49689 0.00147 0.00000 0.00501 0.00504 1.50193 D73 -1.60465 0.00172 0.00000 0.00634 0.00634 -1.59831 D74 -2.71820 0.00400 0.00000 0.00949 0.00941 -2.70879 D75 0.46345 0.00426 0.00000 0.01082 0.01071 0.47416 D76 1.40662 0.00157 0.00000 0.00410 0.00431 1.41093 D77 -0.59213 -0.00088 0.00000 -0.00230 -0.00234 -0.59447 D78 -2.75467 -0.00452 0.00000 -0.00890 -0.00890 -2.76357 D79 -1.01674 -0.00456 0.00000 -0.00911 -0.00939 -1.02613 D80 1.03541 0.00646 0.00000 0.01433 0.01462 1.05003 D81 -3.13362 0.00008 0.00000 0.00047 0.00047 -3.13315 Item Value Threshold Converged? Maximum Force 0.089344 0.002500 NO RMS Force 0.018830 0.001667 NO Maximum Displacement 0.184228 0.010000 NO RMS Displacement 0.037706 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.380990 0.000000 3 H 7.340325 5.324538 0.000000 4 H 5.377860 3.830208 2.376273 0.000000 5 H 7.343841 5.211515 2.897864 3.832651 0.000000 6 H 4.523805 2.318694 3.771981 3.074654 2.917782 7 H 7.678791 6.078183 2.714341 2.919638 3.059793 8 H 8.798154 6.873104 2.586084 4.004010 2.497227 9 H 4.135103 4.707210 6.985323 4.801274 6.880581 10 H 7.808641 5.479740 2.258935 4.046660 2.401144 11 H 5.575074 3.804879 2.764012 2.276679 4.708338 12 H 9.160583 7.575294 4.542735 5.054724 3.516166 13 C 1.045098 2.063905 6.604099 4.565014 6.562602 14 C 2.094505 1.048135 5.390772 3.563918 5.272138 15 C 2.144220 3.321726 7.070071 4.852238 7.026494 16 C 3.827853 3.316556 5.156526 3.129854 4.943712 17 C 6.560989 4.437845 1.097268 2.158275 2.184096 18 C 5.161916 3.233560 2.182296 1.097264 3.214579 19 C 6.828958 4.812318 2.228087 2.827189 1.096902 20 C 4.493196 2.567382 3.336937 2.166527 2.948660 21 C 7.913232 6.102974 2.656225 3.398851 2.147877 22 N 3.321838 3.723335 6.395829 4.203910 6.283659 23 N 3.338295 2.091897 4.527504 2.685392 4.295206 24 O 2.620646 4.379702 8.246251 5.973806 8.248898 25 O 5.058218 4.385574 4.959971 3.182386 4.675905 26 O 5.701005 3.915626 3.249021 2.683700 2.064112 27 O 6.874160 4.558222 2.047908 3.334551 2.490659 28 O 4.779112 2.873078 2.973523 2.053753 4.306185 29 O 8.408246 6.735366 4.052541 4.515862 2.631525 6 7 8 9 10 6 H 0.000000 7 H 4.407566 0.000000 8 H 4.848830 1.782834 0.000000 9 H 5.244019 5.850976 7.455644 0.000000 10 H 3.615245 4.275431 3.430216 8.211863 0.000000 11 H 3.559915 4.780920 5.247122 6.479004 3.702447 12 H 5.620658 2.272463 2.277542 6.952611 5.364125 13 C 3.875517 6.718123 7.906313 3.253980 7.217777 14 C 2.540846 5.700102 6.726219 3.659081 5.874213 15 C 4.673034 6.676027 8.080560 2.015817 7.972926 16 C 3.305106 4.331477 5.759042 2.014610 6.215646 17 C 2.703436 2.834954 2.837327 6.445218 1.935771 18 C 2.173226 3.296916 3.995563 5.233509 3.256917 19 C 2.695914 2.166971 2.165753 6.093757 2.646614 20 C 1.099221 3.593783 4.373282 4.483432 3.841390 21 C 4.128978 1.096440 1.097797 6.413439 3.638634 22 N 4.384118 5.583806 7.086983 0.983893 7.482695 23 N 2.082277 4.410186 5.535121 3.222923 5.253329 24 O 5.890901 7.771427 9.241998 2.447055 9.199967 25 O 3.816252 3.520211 5.074618 2.409318 6.207194 26 O 2.010585 2.665274 3.363811 4.817524 3.764787 27 O 2.856846 4.163313 3.732640 7.469466 0.974242 28 O 2.683161 4.654661 5.221970 5.824054 3.677502 29 O 4.710752 2.067910 2.065208 6.525587 4.669292 11 12 13 14 15 11 H 0.000000 12 H 6.856987 0.000000 13 C 5.116204 8.171084 0.000000 14 C 4.095329 7.176862 1.355821 0.000000 15 C 5.882523 8.021053 1.412673 2.377232 0.000000 16 C 4.845170 5.616462 2.782829 2.369441 2.411267 17 C 2.640617 4.507354 5.832206 4.551274 6.387022 18 C 1.933257 5.217206 4.427414 3.223062 4.987307 19 C 4.043209 3.244234 5.985402 4.734703 6.344700 20 C 3.278557 5.035489 3.674255 2.399070 4.211354 21 C 4.977364 1.930508 6.985309 5.852910 7.086675 22 N 5.710243 6.826539 2.365448 2.675206 1.360189 23 N 3.910468 5.840372 2.394884 1.369217 2.773502 24 O 6.948446 9.073031 2.327648 3.523841 1.236938 25 O 5.262176 4.619944 4.013139 3.521307 3.500360 26 O 4.231720 3.686781 4.801323 3.637944 5.062208 27 O 2.869590 5.533110 6.305886 4.972719 7.106027 28 O 0.973946 6.619285 4.288694 3.183939 5.124717 29 O 6.241619 0.973617 7.445085 6.394003 7.407085 16 17 18 19 20 16 C 0.000000 17 C 4.504538 0.000000 18 C 3.356324 1.533797 0.000000 19 C 4.171825 1.549604 2.397506 0.000000 20 C 2.479627 2.394175 1.537126 2.336366 0.000000 21 C 4.730270 2.588050 3.428132 1.532737 3.544898 22 N 1.361273 5.774757 4.496325 5.529713 3.691689 23 N 1.375784 3.713513 2.486936 3.635542 1.440611 24 O 3.519968 7.600009 6.177330 7.559657 5.447920 25 O 1.232062 4.445782 3.596057 3.843404 2.866923 26 O 2.888701 2.404857 2.318293 1.437603 1.427614 27 O 5.482143 1.427714 2.433212 2.470266 3.080125 28 O 4.116171 2.488421 1.422929 3.671906 2.462606 29 O 5.019534 3.820878 4.522879 2.418618 4.207202 21 22 23 24 25 21 C 0.000000 22 N 6.057572 0.000000 23 N 4.598354 2.339758 0.000000 24 O 8.237843 2.251541 4.009619 0.000000 25 O 4.016923 2.227398 2.305777 4.477998 0.000000 26 O 2.412135 4.232651 2.435784 6.265392 2.682549 27 O 3.691808 6.696615 4.439161 8.323672 5.612096 28 O 4.784365 4.992232 3.049259 6.237550 4.656727 29 O 1.424337 6.287316 5.091751 8.507297 4.152921 26 27 28 29 26 O 0.000000 27 O 3.307984 0.000000 28 O 3.597226 2.736342 0.000000 29 O 2.820597 4.780350 5.917553 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.920530 -1.778274 -0.782798 2 1 0 1.573520 -2.049944 -1.077510 3 1 0 -3.073343 -1.069008 1.329797 4 1 0 -0.757504 -0.609307 1.598566 5 1 0 -3.148185 0.144501 -1.300680 6 1 0 -0.501563 -1.077076 -1.429500 7 1 0 -2.636442 1.609933 1.336166 8 1 0 -4.240320 1.152884 0.705945 9 1 0 3.166160 2.007655 0.699343 10 1 0 -3.881131 -2.016962 -0.554784 11 1 0 -0.997471 -2.873298 1.603758 12 1 0 -3.647988 3.290302 0.188464 13 6 0 3.265533 -1.006809 -0.521933 14 6 0 1.926542 -1.144849 -0.684108 15 6 0 3.754504 0.206650 0.011048 16 6 0 1.491499 1.025444 0.161360 17 6 0 -2.493343 -1.061591 0.398378 18 6 0 -0.990764 -1.171875 0.685826 19 6 0 -2.578124 0.279515 -0.373322 20 6 0 -0.368237 -0.462900 -0.527670 21 6 0 -3.214680 1.423777 0.423387 22 7 0 2.836334 1.160291 0.323532 23 7 0 1.030285 -0.163444 -0.354981 24 8 0 4.958518 0.418400 0.199541 25 8 0 0.765412 1.960792 0.501798 26 8 0 -1.234514 0.655450 -0.719860 27 8 0 -2.931721 -2.165224 -0.394204 28 8 0 -0.514623 -2.503530 0.843034 29 8 0 -3.243094 2.604924 -0.372113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8622759 0.2974963 0.2359930 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1307.4710776991 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -910.969973997 A.U. after 13 cycles Convg = 0.9436D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033168719 RMS 0.007482995 Step number 2 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.57D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00387 0.00841 0.01311 0.01358 Eigenvalues --- 0.01385 0.01387 0.02036 0.02482 0.02588 Eigenvalues --- 0.02627 0.02671 0.02673 0.02738 0.02799 Eigenvalues --- 0.02847 0.03016 0.03621 0.04187 0.04907 Eigenvalues --- 0.04991 0.05082 0.05241 0.05408 0.05770 Eigenvalues --- 0.05921 0.06153 0.06475 0.07701 0.08520 Eigenvalues --- 0.09968 0.11353 0.13129 0.13748 0.15489 Eigenvalues --- 0.15922 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16804 0.18478 0.20590 0.22038 Eigenvalues --- 0.22370 0.23358 0.24598 0.24942 0.24986 Eigenvalues --- 0.25579 0.25804 0.27482 0.27743 0.28082 Eigenvalues --- 0.33710 0.34188 0.34264 0.34388 0.34578 Eigenvalues --- 0.34594 0.37795 0.38295 0.41154 0.41530 Eigenvalues --- 0.41814 0.42024 0.48370 0.48827 0.49603 Eigenvalues --- 0.50996 0.51332 0.51362 0.51407 0.53575 Eigenvalues --- 0.56283 0.61010 0.61150 0.63268 0.93965 Eigenvalues --- 0.998641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.64495 -0.64495 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.06207793 RMS(Int)= 0.00225958 Iteration 2 RMS(Cart)= 0.00269660 RMS(Int)= 0.00009915 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00009906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009906 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.97495 0.02751 0.02182 -0.00148 0.02033 1.99528 R2 1.98069 0.02786 0.02262 -0.00227 0.02035 2.00104 R3 2.07354 0.00232 0.00158 0.00102 0.00259 2.07613 R4 2.07353 0.00145 0.00080 0.00100 0.00180 2.07533 R5 2.07284 0.00148 0.00093 0.00080 0.00173 2.07457 R6 2.07723 -0.00022 -0.00023 0.00006 -0.00018 2.07705 R7 2.07197 0.00273 0.00194 0.00103 0.00297 2.07494 R8 2.07454 0.00379 0.00261 0.00157 0.00418 2.07872 R9 1.85929 0.02733 0.02103 -0.00432 0.01671 1.87600 R10 1.84105 -0.00419 -0.00267 -0.00064 -0.00331 1.83774 R11 1.84049 -0.00442 -0.00270 -0.00086 -0.00356 1.83693 R12 1.83987 -0.00444 -0.00288 -0.00060 -0.00348 1.83639 R13 2.56213 -0.00021 0.00394 -0.00717 -0.00331 2.55882 R14 2.66956 0.02983 0.02153 0.00014 0.02168 2.69125 R15 2.58745 0.01526 0.01131 -0.00188 0.00934 2.59679 R16 2.57038 0.03317 0.02190 -0.00029 0.02170 2.59208 R17 2.33747 -0.00548 0.00676 -0.01208 -0.00531 2.33216 R18 2.57243 0.02629 0.02033 -0.00400 0.01641 2.58885 R19 2.59986 0.02374 0.01455 0.00305 0.01759 2.61744 R20 2.32826 -0.01204 0.00348 -0.01210 -0.00863 2.31963 R21 2.89846 -0.00176 -0.00168 0.00290 0.00125 2.89971 R22 2.92833 -0.00011 -0.00028 0.00154 0.00122 2.92955 R23 2.69799 -0.00153 -0.00046 -0.00142 -0.00188 2.69611 R24 2.90475 -0.00477 -0.00295 -0.00234 -0.00529 2.89946 R25 2.68895 -0.00392 -0.00101 -0.00385 -0.00486 2.68409 R26 2.89645 -0.00751 -0.00545 -0.00437 -0.00983 2.88663 R27 2.71668 0.00079 0.00003 -0.00092 -0.00092 2.71575 R28 2.72236 0.01347 0.00767 0.00588 0.01355 2.73591 R29 2.69780 -0.00696 -0.00324 -0.00687 -0.01008 2.68772 R30 2.69161 -0.00121 0.00058 -0.00270 -0.00212 2.68948 A1 2.11057 -0.00098 -0.00099 0.00341 0.00246 2.11303 A2 2.10752 -0.00623 -0.00363 -0.00814 -0.01173 2.09579 A3 2.06510 0.00721 0.00462 0.00474 0.00927 2.07437 A4 2.05493 0.00876 0.00581 0.01892 0.02482 2.07975 A5 2.08140 -0.01290 -0.00801 -0.01985 -0.02778 2.05362 A6 2.14685 0.00414 0.00220 0.00094 0.00296 2.14982 A7 2.04347 -0.01699 -0.01229 -0.01196 -0.02417 2.01929 A8 2.14297 0.01254 0.00680 0.01410 0.02086 2.16383 A9 2.09674 0.00445 0.00548 -0.00215 0.00329 2.10003 A10 2.05048 -0.01738 -0.01263 -0.01119 -0.02379 2.02669 A11 2.06473 0.01621 0.01649 0.00041 0.01686 2.08159 A12 2.16782 0.00115 -0.00386 0.01063 0.00673 2.17455 A13 1.93720 0.00109 0.00067 0.00190 0.00264 1.93984 A14 1.98194 -0.00178 -0.00121 -0.00990 -0.01113 1.97081 A15 1.87938 0.00315 0.00232 0.01653 0.01886 1.89824 A16 1.78151 -0.00064 -0.00041 0.00292 0.00246 1.78396 A17 1.92757 -0.00459 -0.00339 -0.01619 -0.01955 1.90802 A18 1.95599 0.00234 0.00171 0.00297 0.00465 1.96065 A19 1.90423 -0.00210 -0.00140 -0.00085 -0.00243 1.90180 A20 1.91147 -0.00185 -0.00146 -0.01222 -0.01364 1.89784 A21 1.89313 0.00373 0.00273 0.02179 0.02429 1.91742 A22 1.78814 -0.00124 -0.00069 -0.00234 -0.00307 1.78507 A23 1.99962 0.00563 0.00376 0.00836 0.01194 2.01157 A24 1.96422 -0.00474 -0.00330 -0.01711 -0.02030 1.94392 A25 1.92083 -0.00148 -0.00097 -0.00782 -0.00874 1.91210 A26 1.89179 0.00104 0.00090 0.00171 0.00257 1.89436 A27 1.89032 -0.00032 -0.00029 0.00434 0.00407 1.89439 A28 1.99321 -0.00014 -0.00051 -0.00018 -0.00072 1.99249 A29 1.87049 -0.00021 0.00041 0.00191 0.00227 1.87276 A30 1.89466 0.00112 0.00047 0.00044 0.00093 1.89559 A31 1.91863 -0.00112 -0.00079 -0.00165 -0.00285 1.91578 A32 1.90947 -0.00370 -0.00245 -0.02076 -0.02316 1.88631 A33 1.82725 0.00623 0.00427 0.03103 0.03515 1.86239 A34 1.97622 0.00346 0.00233 -0.00031 0.00216 1.97838 A35 1.79450 0.00371 0.00228 0.01235 0.01456 1.80906 A36 2.02904 -0.00794 -0.00520 -0.01643 -0.02166 2.00738 A37 1.89688 0.00008 0.00033 -0.00167 -0.00157 1.89532 A38 1.91819 -0.00134 -0.00137 -0.00456 -0.00589 1.91231 A39 1.91206 0.00604 0.00472 0.01268 0.01732 1.92938 A40 1.91514 -0.00232 -0.00203 -0.00868 -0.01071 1.90443 A41 1.90683 0.00558 0.00438 0.00864 0.01287 1.91970 A42 1.91459 -0.00789 -0.00581 -0.00625 -0.01205 1.90254 A43 2.05475 -0.00463 -0.00374 -0.00332 -0.00713 2.04762 A44 2.05104 -0.01011 -0.00765 -0.01190 -0.01961 2.03142 A45 2.17738 0.01473 0.01139 0.01519 0.02671 2.20408 A46 2.08308 0.00829 0.00671 0.00236 0.00892 2.09200 A47 2.04614 -0.00758 -0.00550 -0.00470 -0.01015 2.03599 A48 2.15323 -0.00073 -0.00122 0.00192 0.00073 2.15396 A49 1.90691 -0.00208 -0.00192 -0.00126 -0.00319 1.90372 A50 1.84740 0.00386 0.00231 0.00740 0.00971 1.85710 A51 1.85012 0.00652 0.00440 0.01099 0.01538 1.86550 A52 1.84469 0.00555 0.00352 0.01000 0.01352 1.85821 D1 0.00159 0.00011 0.00006 0.00160 0.00155 0.00314 D2 3.13976 0.00035 0.00023 0.00512 0.00534 -3.13808 D3 -3.13839 -0.00007 -0.00003 -0.00089 -0.00113 -3.13952 D4 -0.00022 0.00018 0.00015 0.00263 0.00266 0.00244 D5 3.14066 0.00031 0.00022 0.00441 0.00455 -3.13797 D6 -0.00459 -0.00005 -0.00004 -0.00016 -0.00024 -0.00483 D7 -0.00254 0.00048 0.00031 0.00690 0.00722 0.00468 D8 3.13540 0.00013 0.00005 0.00234 0.00242 3.13782 D9 -3.14142 -0.00077 -0.00046 -0.01275 -0.01338 3.12838 D10 0.03980 -0.00009 0.00000 -0.00129 -0.00144 0.03836 D11 0.00364 -0.00106 -0.00067 -0.01639 -0.01722 -0.01357 D12 -3.09833 -0.00037 -0.00021 -0.00494 -0.00527 -3.10360 D13 3.13674 -0.00061 -0.00045 -0.00782 -0.00820 3.12853 D14 0.00203 -0.00021 -0.00017 -0.00284 -0.00290 -0.00087 D15 -0.00130 -0.00029 -0.00019 -0.00342 -0.00364 -0.00494 D16 -3.13601 0.00011 0.00008 0.00156 0.00167 -3.13434 D17 -3.13342 -0.00035 -0.00018 -0.00565 -0.00574 -3.13916 D18 0.00130 -0.00073 -0.00044 -0.01059 -0.01096 -0.00966 D19 -0.01016 -0.00115 -0.00083 -0.01384 -0.01473 -0.02489 D20 3.12456 -0.00153 -0.00109 -0.01878 -0.01995 3.10461 D21 -0.00408 0.00133 0.00083 0.01972 0.02047 0.01640 D22 3.09533 0.00045 0.00026 0.00737 0.00744 3.10277 D23 -3.12615 0.00202 0.00135 0.02858 0.02991 -3.09624 D24 -0.02675 0.00114 0.00077 0.01623 0.01688 -0.00987 D25 -0.64017 -0.00131 -0.00101 0.00653 0.00554 -0.63463 D26 -2.66501 0.00227 0.00159 0.02193 0.02348 -2.64153 D27 1.48566 0.00585 0.00403 0.03996 0.04403 1.52970 D28 1.47728 -0.00325 -0.00234 -0.00250 -0.00484 1.47243 D29 -0.54757 0.00034 0.00026 0.01290 0.01310 -0.53447 D30 -2.68008 0.00391 0.00270 0.03093 0.03365 -2.64643 D31 -2.72327 -0.00296 -0.00214 -0.00482 -0.00694 -2.73021 D32 1.53507 0.00062 0.00046 0.01058 0.01100 1.54607 D33 -0.59744 0.00419 0.00291 0.02861 0.03155 -0.56589 D34 -1.93293 -0.00103 -0.00074 -0.00070 -0.00143 -1.93436 D35 0.19922 -0.00090 -0.00067 -0.00454 -0.00518 0.19403 D36 2.29831 0.00027 -0.00011 -0.00276 -0.00287 2.29544 D37 2.26401 -0.00106 -0.00069 0.00009 -0.00063 2.26338 D38 -1.88702 -0.00092 -0.00062 -0.00375 -0.00439 -1.89141 D39 0.21207 0.00025 -0.00005 -0.00197 -0.00207 0.21000 D40 0.20153 0.00362 0.00273 0.01604 0.01876 0.22029 D41 2.33368 0.00375 0.00280 0.01220 0.01501 2.34868 D42 -1.85042 0.00492 0.00337 0.01398 0.01732 -1.83310 D43 1.04867 0.00062 0.00050 0.00739 0.00801 1.05667 D44 -3.11675 0.00119 0.00076 0.01042 0.01116 -3.10559 D45 -1.14317 -0.00100 -0.00077 0.00600 0.00513 -1.13804 D46 3.03251 -0.00304 -0.00198 -0.04823 -0.05013 2.98239 D47 0.89105 0.00015 0.00013 -0.01985 -0.01966 0.87139 D48 -1.31247 0.00535 0.00361 -0.00790 -0.00422 -1.31670 D49 -1.23107 -0.00682 -0.00455 -0.05545 -0.05994 -1.29101 D50 2.91066 -0.00362 -0.00243 -0.02707 -0.02947 2.88118 D51 0.70713 0.00157 0.00105 -0.01512 -0.01404 0.69310 D52 0.92533 -0.00336 -0.00222 -0.05609 -0.05830 0.86703 D53 -1.21613 -0.00017 -0.00011 -0.02771 -0.02783 -1.24396 D54 2.86353 0.00502 0.00337 -0.01576 -0.01240 2.85114 D55 1.07091 0.00271 0.00187 0.02384 0.02601 1.09693 D56 -1.06097 -0.00121 -0.00082 0.00290 0.00180 -1.05916 D57 -3.09460 -0.00010 -0.00020 0.01245 0.01222 -3.08238 D58 -3.09782 -0.00127 -0.00098 0.09433 0.09335 -3.00447 D59 1.10043 0.00089 0.00075 0.10456 0.10531 1.20574 D60 -0.99451 0.00037 0.00029 0.10319 0.10346 -0.89106 D61 1.03739 -0.00004 -0.00005 0.10330 0.10322 1.14061 D62 -1.04755 0.00212 0.00168 0.11352 0.11518 -0.93237 D63 3.14069 0.00159 0.00122 0.11216 0.11332 -3.02917 D64 -1.04814 -0.00047 -0.00057 0.10067 0.10014 -0.94800 D65 -3.13308 0.00169 0.00115 0.11090 0.11211 -3.02098 D66 1.05516 0.00117 0.00070 0.10953 0.11025 1.16541 D67 -1.82934 0.00161 0.00099 -0.00319 -0.00214 -1.83147 D68 0.24246 -0.00042 -0.00009 -0.00906 -0.00904 0.23342 D69 2.40324 -0.00005 -0.00018 -0.00785 -0.00797 2.39527 D70 -0.64461 0.00337 0.00237 0.08251 0.08498 -0.55962 D71 2.53834 0.00388 0.00267 0.09446 0.09721 2.63555 D72 1.50193 0.00160 0.00117 0.06479 0.06598 1.56790 D73 -1.59831 0.00210 0.00148 0.07675 0.07820 -1.52011 D74 -2.70879 0.00334 0.00219 0.06871 0.07083 -2.63795 D75 0.47416 0.00384 0.00250 0.08067 0.08306 0.55722 D76 1.41093 0.00172 0.00100 0.02811 0.02969 1.44062 D77 -0.59447 -0.00084 -0.00055 0.01349 0.01287 -0.58160 D78 -2.76357 -0.00318 -0.00207 0.01465 0.01259 -2.75097 D79 -1.02613 -0.00260 -0.00219 0.01411 0.01171 -1.01442 D80 1.05003 0.00444 0.00341 0.02481 0.02843 1.07846 D81 -3.13315 0.00021 0.00011 0.01568 0.01578 -3.11737 Item Value Threshold Converged? Maximum Force 0.033169 0.002500 NO RMS Force 0.007483 0.001667 NO Maximum Displacement 0.328810 0.010000 NO RMS Displacement 0.061958 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.414993 0.000000 3 H 7.400209 5.359517 0.000000 4 H 5.432348 3.863546 2.376563 0.000000 5 H 7.336725 5.165549 2.887950 3.830469 0.000000 6 H 4.474334 2.216479 3.795185 3.062372 2.962688 7 H 7.643207 6.030165 2.773643 2.936753 3.053562 8 H 8.763746 6.813879 2.480392 3.919445 2.528748 9 H 4.156598 4.724074 6.937681 4.748240 6.894692 10 H 7.827229 5.464596 2.284689 4.046692 2.396738 11 H 5.642787 3.852123 2.819593 2.316063 4.708995 12 H 9.193571 7.559208 4.530177 5.113283 3.474670 13 C 1.055858 2.086164 6.636609 4.593100 6.552326 14 C 2.103314 1.058903 5.425128 3.592127 5.262307 15 C 2.156468 3.355209 7.092762 4.870007 7.043650 16 C 3.861446 3.332514 5.104618 3.063259 4.950536 17 C 6.604566 4.453049 1.098640 2.157770 2.178937 18 C 5.215383 3.264029 2.185815 1.098218 3.213831 19 C 6.831251 4.780244 2.221897 2.826798 1.097816 20 C 4.504802 2.540684 3.329869 2.154727 2.945912 21 C 7.908613 6.068379 2.641220 3.398084 2.145912 22 N 3.333769 3.731490 6.364904 4.165322 6.290458 23 N 3.353878 2.088239 4.521460 2.669285 4.292896 24 O 2.645355 4.421104 8.267065 5.991107 8.261451 25 O 5.087019 4.392508 4.857542 3.060480 4.702842 26 O 5.681616 3.858466 3.245557 2.685146 2.067327 27 O 6.903609 4.558562 2.061748 3.322729 2.489690 28 O 4.843459 2.921191 3.004501 2.069625 4.292921 29 O 8.455705 6.724965 4.022791 4.575821 2.570877 6 7 8 9 10 6 H 0.000000 7 H 4.399042 0.000000 8 H 4.860179 1.784903 0.000000 9 H 5.255163 5.723699 7.374960 0.000000 10 H 3.629369 4.341502 3.436388 8.200815 0.000000 11 H 3.517546 4.869523 5.200312 6.453353 3.690984 12 H 5.663015 2.292759 2.308873 7.025777 5.337561 13 C 3.829568 6.659868 7.856269 3.265805 7.223979 14 C 2.492086 5.649546 6.680613 3.665482 5.881894 15 C 4.666644 6.609528 8.037051 2.029021 7.991764 16 C 3.324496 4.198786 5.672130 2.017767 6.200682 17 C 2.728491 2.872343 2.773218 6.424287 1.940346 18 C 2.168610 3.314251 3.928131 5.216059 3.247628 19 C 2.730689 2.159272 2.154979 6.085061 2.655371 20 C 1.099128 3.550086 4.328078 4.499087 3.827150 21 C 4.154280 1.098010 1.100010 6.378627 3.656018 22 N 4.380664 5.473993 7.013992 0.992734 7.472637 23 N 2.071647 4.331058 5.474818 3.226561 5.249066 24 O 5.881868 7.696903 9.191316 2.457221 9.217518 25 O 3.862017 3.343940 4.974459 2.418272 6.180123 26 O 2.032188 2.611935 3.354291 4.830106 3.762306 27 O 2.871215 4.204702 3.704461 7.453792 0.972488 28 O 2.631247 4.689356 5.158418 5.799123 3.661420 29 O 4.761998 2.080389 2.075084 6.639682 4.613152 11 12 13 14 15 11 H 0.000000 12 H 6.921603 0.000000 13 C 5.157725 8.201208 0.000000 14 C 4.135504 7.197741 1.354069 0.000000 15 C 5.915421 8.085927 1.424147 2.392243 0.000000 16 C 4.817178 5.660386 2.805653 2.387935 2.445894 17 C 2.661636 4.505474 5.856572 4.577741 6.413992 18 C 1.940204 5.255506 4.461002 3.259506 5.020633 19 C 4.061085 3.235526 5.977916 4.727974 6.355490 20 C 3.267487 5.060266 3.678657 2.401943 4.239184 21 C 5.011380 1.937522 6.967585 5.836502 7.081122 22 N 5.693922 6.888666 2.367227 2.672814 1.371670 23 N 3.913140 5.868324 2.399627 1.374161 2.794947 24 O 6.985594 9.134939 2.348575 3.541079 1.234127 25 O 5.191685 4.697936 4.031240 3.535407 3.531843 26 O 4.240968 3.714090 4.778063 3.612175 5.069637 27 O 2.845094 5.513894 6.319731 4.989136 7.127089 28 O 0.972062 6.652938 4.327236 3.222911 5.155032 29 O 6.289006 0.971775 7.494034 6.430305 7.500313 16 17 18 19 20 16 C 0.000000 17 C 4.477700 0.000000 18 C 3.331819 1.534459 0.000000 19 C 4.154590 1.550251 2.400905 0.000000 20 C 2.494606 2.389554 1.534328 2.328982 0.000000 21 C 4.684458 2.583638 3.429231 1.527538 3.531161 22 N 1.369959 5.761373 4.485922 5.519595 3.701775 23 N 1.385091 3.713902 2.492246 3.623823 1.447780 24 O 3.546524 7.624906 6.209619 7.565832 5.472845 25 O 1.227497 4.389637 3.537472 3.830471 2.886053 26 O 2.894008 2.407009 2.325322 1.437114 1.422280 27 O 5.464380 1.426721 2.416363 2.473859 3.066340 28 O 4.087596 2.496333 1.420359 3.669353 2.441394 29 O 5.102489 3.806264 4.560649 2.403130 4.244842 21 22 23 24 25 21 C 0.000000 22 N 6.026875 0.000000 23 N 4.571099 2.337966 0.000000 24 O 8.226125 2.261385 4.027792 0.000000 25 O 3.965890 2.242257 2.314249 4.501952 0.000000 26 O 2.408260 4.234772 2.420816 6.268253 2.724887 27 O 3.694781 6.683884 4.437085 8.343990 5.575601 28 O 4.788128 4.973888 3.046800 6.271920 4.591113 29 O 1.423213 6.384548 5.143064 8.598990 4.283288 26 27 28 29 26 O 0.000000 27 O 3.303471 0.000000 28 O 3.586619 2.714437 0.000000 29 O 2.867228 4.741141 5.942519 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.937124 1.736879 -0.906638 2 1 0 -1.551495 2.011159 -1.163025 3 1 0 3.069927 1.008007 1.358993 4 1 0 0.743263 0.587877 1.600188 5 1 0 3.147463 -0.130225 -1.294056 6 1 0 0.468119 1.129592 -1.401305 7 1 0 2.535608 -1.711321 1.245632 8 1 0 4.164561 -1.143224 0.787749 9 1 0 -3.162324 -1.983855 0.776554 10 1 0 3.875653 2.019604 -0.524429 11 1 0 0.985263 2.891262 1.599064 12 1 0 3.704319 -3.283688 0.054615 13 6 0 -3.272494 0.978017 -0.594818 14 6 0 -1.933342 1.120865 -0.735424 15 6 0 -3.778779 -0.220943 -0.016574 16 6 0 -1.478656 -1.015235 0.230275 17 6 0 2.494498 1.040596 0.423670 18 6 0 0.991250 1.170453 0.702865 19 6 0 2.566221 -0.285671 -0.375799 20 6 0 0.371596 0.480566 -0.519528 21 6 0 3.182605 -1.449592 0.397978 22 7 0 -2.836383 -1.143688 0.360136 23 7 0 -1.029948 0.160337 -0.348662 24 8 0 -4.978901 -0.448581 0.159369 25 8 0 -0.748610 -1.909096 0.648357 26 8 0 1.221552 -0.638233 -0.740304 27 8 0 2.930476 2.161025 -0.344506 28 8 0 0.513820 2.500701 0.844009 29 8 0 3.332125 -2.561183 -0.478117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8652524 0.2945439 0.2358380 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1305.9276576788 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -910.981182248 A.U. after 16 cycles Convg = 0.9322D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024099204 RMS 0.005198988 Step number 3 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00245 0.00382 0.00787 0.01114 0.01312 Eigenvalues --- 0.01359 0.01387 0.02036 0.02456 0.02591 Eigenvalues --- 0.02631 0.02667 0.02674 0.02737 0.02799 Eigenvalues --- 0.02847 0.03003 0.03659 0.04217 0.04964 Eigenvalues --- 0.05054 0.05173 0.05361 0.05494 0.05888 Eigenvalues --- 0.05898 0.06127 0.06599 0.07697 0.08415 Eigenvalues --- 0.09903 0.11267 0.13140 0.13684 0.14953 Eigenvalues --- 0.15953 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16025 0.16851 0.18481 0.20520 0.21969 Eigenvalues --- 0.22337 0.22630 0.24527 0.24908 0.25486 Eigenvalues --- 0.25602 0.26668 0.27692 0.27793 0.28602 Eigenvalues --- 0.33709 0.34188 0.34266 0.34402 0.34578 Eigenvalues --- 0.34622 0.37512 0.38021 0.40845 0.41280 Eigenvalues --- 0.41955 0.42115 0.48359 0.49056 0.49535 Eigenvalues --- 0.51039 0.51336 0.51363 0.51481 0.53910 Eigenvalues --- 0.56575 0.60533 0.61026 0.63654 0.94105 Eigenvalues --- 1.011451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.933 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.38532 -2.38532 Cosine: 0.933 > 0.500 Length: 1.071 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.13205794 RMS(Int)= 0.00559454 Iteration 2 RMS(Cart)= 0.00967672 RMS(Int)= 0.00025696 Iteration 3 RMS(Cart)= 0.00005753 RMS(Int)= 0.00025551 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.99528 0.01880 0.02003 0.00741 0.02744 2.02272 R2 2.00104 0.01873 0.02004 0.00660 0.02664 2.02767 R3 2.07613 0.00128 0.00255 -0.00040 0.00215 2.07828 R4 2.07533 0.00097 0.00178 0.00045 0.00222 2.07755 R5 2.07457 0.00092 0.00170 0.00015 0.00185 2.07642 R6 2.07705 -0.00033 -0.00017 -0.00081 -0.00099 2.07606 R7 2.07494 0.00135 0.00292 -0.00112 0.00180 2.07674 R8 2.07872 0.00263 0.00412 0.00147 0.00559 2.08431 R9 1.87600 0.01871 0.01645 0.00649 0.02294 1.89894 R10 1.83774 -0.00239 -0.00326 0.00018 -0.00309 1.83465 R11 1.83693 -0.00272 -0.00351 -0.00036 -0.00386 1.83307 R12 1.83639 -0.00272 -0.00343 -0.00031 -0.00374 1.83265 R13 2.55882 -0.00064 -0.00326 -0.00153 -0.00483 2.55399 R14 2.69125 0.02102 0.02136 0.00961 0.03104 2.72229 R15 2.59679 0.01077 0.00920 0.00425 0.01334 2.61013 R16 2.59208 0.02410 0.02137 0.01092 0.03240 2.62448 R17 2.33216 -0.00671 -0.00523 -0.00489 -0.01012 2.32204 R18 2.58885 0.01762 0.01616 0.00545 0.02165 2.61050 R19 2.61744 0.01502 0.01732 0.00276 0.02001 2.63745 R20 2.31963 -0.00840 -0.00850 -0.00198 -0.01047 2.30916 R21 2.89971 -0.00026 0.00123 0.00444 0.00579 2.90550 R22 2.92955 0.00073 0.00120 0.00214 0.00333 2.93288 R23 2.69611 -0.00195 -0.00185 -0.00354 -0.00539 2.69072 R24 2.89946 -0.00276 -0.00521 0.00270 -0.00252 2.89694 R25 2.68409 -0.00487 -0.00478 -0.00858 -0.01336 2.67073 R26 2.88663 -0.00428 -0.00968 0.00122 -0.00846 2.87817 R27 2.71575 0.00107 -0.00091 0.00100 0.00000 2.71575 R28 2.73591 0.00930 0.01334 0.00446 0.01781 2.75371 R29 2.68772 -0.00706 -0.00993 -0.00973 -0.01967 2.66805 R30 2.68948 -0.00156 -0.00209 -0.00287 -0.00496 2.68452 A1 2.11303 -0.00044 0.00242 0.00167 0.00415 2.11718 A2 2.09579 -0.00416 -0.01155 -0.00325 -0.01474 2.08105 A3 2.07437 0.00461 0.00913 0.00157 0.01056 2.08493 A4 2.07975 0.00566 0.02444 0.00413 0.02873 2.10848 A5 2.05362 -0.00859 -0.02736 -0.00565 -0.03285 2.02077 A6 2.14982 0.00293 0.00292 0.00151 0.00411 2.15393 A7 2.01929 -0.01161 -0.02381 -0.00645 -0.03023 1.98907 A8 2.16383 0.00855 0.02054 0.00533 0.02585 2.18967 A9 2.10003 0.00306 0.00324 0.00112 0.00434 2.10437 A10 2.02669 -0.01140 -0.02343 -0.00513 -0.02877 1.99792 A11 2.08159 0.01257 0.01661 0.01467 0.03136 2.11294 A12 2.17455 -0.00119 0.00663 -0.00933 -0.00261 2.17194 A13 1.93984 0.00070 0.00260 0.00325 0.00612 1.94595 A14 1.97081 -0.00100 -0.01096 -0.00299 -0.01396 1.95685 A15 1.89824 0.00182 0.01858 -0.00226 0.01633 1.91457 A16 1.78396 -0.00070 0.00242 0.00199 0.00411 1.78807 A17 1.90802 -0.00238 -0.01926 0.00164 -0.01759 1.89044 A18 1.96065 0.00133 0.00458 -0.00110 0.00360 1.96425 A19 1.90180 -0.00173 -0.00239 -0.00135 -0.00397 1.89783 A20 1.89784 -0.00081 -0.01343 0.00381 -0.00936 1.88847 A21 1.91742 0.00218 0.02393 -0.00087 0.02250 1.93992 A22 1.78507 -0.00109 -0.00303 0.00287 -0.00052 1.78455 A23 2.01157 0.00437 0.01176 0.00462 0.01613 2.02770 A24 1.94392 -0.00340 -0.01999 -0.00873 -0.02842 1.91550 A25 1.91210 -0.00097 -0.00860 -0.00054 -0.00896 1.90313 A26 1.89436 0.00016 0.00253 -0.00489 -0.00244 1.89192 A27 1.89439 -0.00026 0.00401 -0.00409 0.00006 1.89446 A28 1.99249 0.00088 -0.00071 0.00904 0.00830 2.00079 A29 1.87276 -0.00074 0.00223 -0.00163 0.00032 1.87308 A30 1.89559 0.00090 0.00092 0.00161 0.00253 1.89812 A31 1.91578 -0.00099 -0.00281 0.00386 0.00006 1.91584 A32 1.88631 -0.00190 -0.02281 0.00636 -0.01626 1.87005 A33 1.86239 0.00406 0.03462 0.00384 0.03793 1.90033 A34 1.97838 0.00302 0.00213 0.00348 0.00624 1.98462 A35 1.80906 0.00287 0.01434 0.00874 0.02254 1.83160 A36 2.00738 -0.00674 -0.02133 -0.02562 -0.04688 1.96050 A37 1.89532 0.00004 -0.00154 0.00313 0.00131 1.89662 A38 1.91231 -0.00122 -0.00580 -0.00660 -0.01238 1.89992 A39 1.92938 0.00367 0.01706 -0.00612 0.01072 1.94010 A40 1.90443 -0.00068 -0.01054 0.01081 0.00032 1.90475 A41 1.91970 0.00333 0.01268 0.00231 0.01485 1.93455 A42 1.90254 -0.00517 -0.01186 -0.00332 -0.01518 1.88736 A43 2.04762 -0.00304 -0.00703 -0.00172 -0.00876 2.03886 A44 2.03142 -0.00660 -0.01932 -0.00362 -0.02296 2.00846 A45 2.20408 0.00963 0.02630 0.00523 0.03147 2.23556 A46 2.09200 0.00581 0.00878 0.00287 0.01113 2.10313 A47 2.03599 -0.00062 -0.01000 0.02237 0.01244 2.04843 A48 2.15396 -0.00523 0.00072 -0.02596 -0.02521 2.12875 A49 1.90372 -0.00053 -0.00314 0.01090 0.00727 1.91099 A50 1.85710 0.00278 0.00956 0.00387 0.01343 1.87053 A51 1.86550 0.00431 0.01515 0.00296 0.01811 1.88362 A52 1.85821 0.00374 0.01331 0.00328 0.01660 1.87481 D1 0.00314 0.00005 0.00153 0.00071 0.00201 0.00515 D2 -3.13808 0.00024 0.00526 0.00246 0.00771 -3.13038 D3 -3.13952 -0.00017 -0.00111 -0.00326 -0.00495 3.13872 D4 0.00244 0.00002 0.00262 -0.00152 0.00075 0.00319 D5 -3.13797 0.00025 0.00448 0.00542 0.00972 -3.12825 D6 -0.00483 0.00006 -0.00024 0.00530 0.00501 0.00018 D7 0.00468 0.00046 0.00711 0.00935 0.01652 0.02120 D8 3.13782 0.00027 0.00239 0.00924 0.01181 -3.13355 D9 3.12838 -0.00090 -0.01318 -0.01772 -0.03158 3.09680 D10 0.03836 -0.00006 -0.00142 -0.00176 -0.00333 0.03503 D11 -0.01357 -0.00108 -0.01696 -0.01944 -0.03701 -0.05059 D12 -3.10360 -0.00025 -0.00519 -0.00347 -0.00876 -3.11235 D13 3.12853 -0.00046 -0.00808 -0.00712 -0.01497 3.11357 D14 -0.00087 0.00000 -0.00285 0.00364 0.00119 0.00032 D15 -0.00494 -0.00032 -0.00359 -0.00703 -0.01063 -0.01557 D16 -3.13434 0.00015 0.00164 0.00373 0.00552 -3.12882 D17 -3.13916 -0.00039 -0.00565 -0.01278 -0.01815 3.12587 D18 -0.00966 -0.00083 -0.01080 -0.02345 -0.03399 -0.04366 D19 -0.02489 -0.00082 -0.01451 -0.00461 -0.01918 -0.04408 D20 3.10461 -0.00127 -0.01965 -0.01527 -0.03502 3.06958 D21 0.01640 0.00132 0.02016 0.03034 0.05012 0.06652 D22 3.10277 0.00061 0.00733 0.01481 0.02177 3.12454 D23 -3.09624 0.00156 0.02946 0.02124 0.05062 -3.04563 D24 -0.00987 0.00084 0.01662 0.00571 0.02227 0.01240 D25 -0.63463 -0.00070 0.00546 0.01477 0.02024 -0.61439 D26 -2.64153 0.00143 0.02313 0.00962 0.03262 -2.60891 D27 1.52970 0.00401 0.04337 0.01591 0.05938 1.58907 D28 1.47243 -0.00195 -0.00477 0.01397 0.00914 1.48157 D29 -0.53447 0.00019 0.01290 0.00882 0.02152 -0.51295 D30 -2.64643 0.00276 0.03314 0.01512 0.04828 -2.59815 D31 -2.73021 -0.00185 -0.00683 0.01447 0.00762 -2.72259 D32 1.54607 0.00028 0.01084 0.00932 0.02000 1.56607 D33 -0.56589 0.00286 0.03108 0.01562 0.04676 -0.51913 D34 -1.93436 -0.00058 -0.00141 0.01156 0.01014 -1.92422 D35 0.19403 -0.00050 -0.00510 0.01111 0.00600 0.20004 D36 2.29544 0.00067 -0.00283 0.01764 0.01467 2.31011 D37 2.26338 -0.00050 -0.00062 0.00795 0.00721 2.27059 D38 -1.89141 -0.00042 -0.00432 0.00749 0.00307 -1.88834 D39 0.21000 0.00075 -0.00204 0.01402 0.01174 0.22174 D40 0.22029 0.00209 0.01848 0.00539 0.02386 0.24415 D41 2.34868 0.00218 0.01478 0.00493 0.01971 2.36840 D42 -1.83310 0.00334 0.01706 0.01146 0.02839 -1.80471 D43 1.05667 0.00039 0.00789 0.00348 0.01149 1.06816 D44 -3.10559 0.00091 0.01099 0.00706 0.01813 -3.08746 D45 -1.13804 -0.00062 0.00506 0.00983 0.01468 -1.12335 D46 2.98239 -0.00188 -0.04937 -0.03932 -0.08845 2.89394 D47 0.87139 -0.00077 -0.01936 -0.05262 -0.07185 0.79954 D48 -1.31670 0.00378 -0.00416 -0.02894 -0.03295 -1.34964 D49 -1.29101 -0.00467 -0.05903 -0.03796 -0.09685 -1.38786 D50 2.88118 -0.00356 -0.02903 -0.05126 -0.08026 2.80093 D51 0.69310 0.00099 -0.01382 -0.02758 -0.04135 0.65174 D52 0.86703 -0.00190 -0.05742 -0.03523 -0.09261 0.77442 D53 -1.24396 -0.00079 -0.02741 -0.04853 -0.07602 -1.31998 D54 2.85114 0.00377 -0.01221 -0.02485 -0.03711 2.81402 D55 1.09693 0.00200 0.02562 0.02254 0.04875 1.14567 D56 -1.05916 -0.00072 0.00178 0.02160 0.02268 -1.03648 D57 -3.08238 0.00022 0.01203 0.02106 0.03321 -3.04917 D58 -3.00447 -0.00053 0.09194 -0.07689 0.01501 -2.98946 D59 1.20574 0.00053 0.10372 -0.08324 0.02049 1.22623 D60 -0.89106 -0.00000 0.10189 -0.09053 0.01138 -0.87968 D61 1.14061 0.00001 0.10165 -0.07872 0.02276 1.16337 D62 -0.93237 0.00107 0.11344 -0.08507 0.02823 -0.90413 D63 -3.02917 0.00054 0.11161 -0.09236 0.01913 -3.01004 D64 -0.94800 -0.00026 0.09863 -0.08361 0.01513 -0.93287 D65 -3.02098 0.00081 0.11041 -0.08995 0.02061 -3.00037 D66 1.16541 0.00028 0.10858 -0.09725 0.01150 1.17691 D67 -1.83147 0.00087 -0.00210 -0.02810 -0.03005 -1.86152 D68 0.23342 -0.00082 -0.00891 -0.03182 -0.04042 0.19300 D69 2.39527 0.00033 -0.00785 -0.02088 -0.02858 2.36668 D70 -0.55962 0.00286 0.08370 0.10398 0.18809 -0.37154 D71 2.63555 0.00336 0.09574 0.11956 0.21558 2.85113 D72 1.56790 0.00222 0.06498 0.11569 0.18066 1.74857 D73 -1.52011 0.00272 0.07702 0.13127 0.20816 -1.31195 D74 -2.63795 0.00331 0.06976 0.11076 0.18031 -2.45765 D75 0.55722 0.00381 0.08180 0.12635 0.20780 0.76502 D76 1.44062 0.00154 0.02924 0.04583 0.07662 1.51724 D77 -0.58160 -0.00033 0.01267 0.03595 0.04864 -0.53296 D78 -2.75097 -0.00211 0.01240 0.04087 0.05339 -2.69758 D79 -1.01442 -0.00160 0.01154 0.02756 0.03882 -0.97560 D80 1.07846 0.00292 0.02800 0.02904 0.05730 1.13576 D81 -3.11737 0.00093 0.01554 0.04162 0.05717 -3.06020 Item Value Threshold Converged? Maximum Force 0.024099 0.002500 NO RMS Force 0.005199 0.001667 NO Maximum Displacement 0.731747 0.010000 NO RMS Displacement 0.135804 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.457227 0.000000 3 H 7.560633 5.526421 0.000000 4 H 5.562337 3.999498 2.377161 0.000000 5 H 7.350914 5.158639 2.872832 3.839725 0.000000 6 H 4.448427 2.118748 3.843431 3.050680 3.055356 7 H 7.567729 5.988713 2.784427 2.944632 3.043546 8 H 8.760872 6.834169 2.457293 3.908358 2.533400 9 H 4.188474 4.747097 6.762254 4.584195 6.864833 10 H 7.978055 5.593562 2.310530 4.047237 2.385373 11 H 5.923507 4.106498 2.885925 2.359699 4.699476 12 H 9.013272 7.425110 4.542464 5.126954 3.460901 13 C 1.070377 2.112657 6.726784 4.665435 6.550512 14 C 2.115568 1.072999 5.531870 3.679946 5.273439 15 C 2.174199 3.397668 7.108275 4.879555 7.049934 16 C 3.905651 3.351967 4.938873 2.879253 4.929564 17 C 6.741391 4.588235 1.099778 2.158392 2.174589 18 C 5.372650 3.422464 2.193780 1.099395 3.219940 19 C 6.842660 4.783795 2.214415 2.837486 1.098795 20 C 4.540430 2.539317 3.326560 2.147468 2.957814 21 C 7.864322 6.042960 2.637278 3.410285 2.140915 22 N 3.352844 3.742748 6.250342 4.049574 6.265116 23 N 3.375487 2.085255 4.507077 2.644153 4.291902 24 O 2.677015 4.471105 8.274081 5.995715 8.254001 25 O 5.125002 4.393978 4.529883 2.717297 4.675019 26 O 5.617112 3.763157 3.245749 2.710391 2.068110 27 O 7.082408 4.721997 2.071833 3.308942 2.488214 28 O 5.096878 3.168707 3.045865 2.080203 4.278561 29 O 8.323601 6.610433 4.008564 4.593444 2.541870 6 7 8 9 10 6 H 0.000000 7 H 4.403986 0.000000 8 H 4.917404 1.788922 0.000000 9 H 5.280521 5.452079 7.155405 0.000000 10 H 3.685138 4.371886 3.477279 8.133274 0.000000 11 H 3.454131 4.933629 5.238462 6.382490 3.664699 12 H 5.678569 2.298927 2.353450 6.801159 5.369796 13 C 3.802459 6.548451 7.811388 3.284669 7.320524 14 C 2.458456 5.574864 6.668152 3.675759 5.982744 15 C 4.683741 6.452609 7.943246 2.048861 8.050997 16 C 3.352045 3.962463 5.492531 2.023549 6.131468 17 C 2.781627 2.878518 2.768904 6.317534 1.945840 18 C 2.167091 3.314708 3.922516 5.133588 3.241445 19 C 2.795302 2.146958 2.153492 5.998746 2.660839 20 C 1.098605 3.506284 4.310560 4.504439 3.822205 21 C 4.199244 1.098963 1.102969 6.194740 3.681161 22 N 4.389838 5.246881 6.842770 1.004874 7.436936 23 N 2.067432 4.213592 5.406657 3.231807 5.261022 24 O 5.895714 7.513663 9.071611 2.472444 9.274831 25 O 3.895775 3.026345 4.714176 2.442011 6.012692 26 O 2.050408 2.593222 3.354423 4.818254 3.748610 27 O 2.926621 4.212441 3.719241 7.393939 0.970853 28 O 2.558669 4.698687 5.164015 5.741688 3.649110 29 O 4.792902 2.086346 2.085554 6.512151 4.606259 11 12 13 14 15 11 H 0.000000 12 H 6.971297 0.000000 13 C 5.353998 8.014097 0.000000 14 C 4.319441 7.058363 1.351515 0.000000 15 C 6.037196 7.885036 1.440575 2.411807 0.000000 16 C 4.721776 5.495216 2.835376 2.410916 2.490800 17 C 2.677927 4.513369 5.939221 4.674697 6.449094 18 C 1.944760 5.257717 4.566632 3.379337 5.079383 19 C 4.074346 3.224163 5.963537 4.730888 6.332607 20 C 3.249242 5.018336 3.698608 2.425201 4.276872 21 C 5.056742 1.945094 6.894503 5.794293 6.980565 22 N 5.670150 6.681879 2.372625 2.671059 1.388815 23 N 3.940553 5.746551 2.406274 1.381219 2.822343 24 O 7.121122 8.893410 2.374641 3.561405 1.228771 25 O 4.941336 4.586409 4.055014 3.548436 3.577982 26 O 4.242986 3.685462 4.710121 3.550037 5.038732 27 O 2.800987 5.525912 6.439931 5.113979 7.203544 28 O 0.970017 6.651305 4.506597 3.399451 5.267176 29 O 6.314204 0.969794 7.358863 6.327904 7.373185 16 17 18 19 20 16 C 0.000000 17 C 4.368307 0.000000 18 C 3.229837 1.537525 0.000000 19 C 4.076198 1.552011 2.408637 0.000000 20 C 2.494984 2.390404 1.532993 2.326531 0.000000 21 C 4.530878 2.588288 3.436694 1.523062 3.513430 22 N 1.381416 5.693484 4.437151 5.447851 3.704294 23 N 1.395679 3.714190 2.504010 3.595626 1.457202 24 O 3.579864 7.653427 6.265616 7.528478 5.504665 25 O 1.221955 4.161754 3.314807 3.719808 2.867466 26 O 2.888492 2.408741 2.336589 1.437115 1.411872 27 O 5.397699 1.423869 2.401502 2.475999 3.064168 28 O 4.001673 2.505725 1.413288 3.663863 2.410743 29 O 5.008824 3.796406 4.562008 2.384302 4.220739 21 22 23 24 25 21 C 0.000000 22 N 5.873226 0.000000 23 N 4.498294 2.335298 0.000000 24 O 8.100809 2.274779 4.049060 0.000000 25 O 3.773500 2.267918 2.317380 4.540026 0.000000 26 O 2.406752 4.205654 2.383294 6.225635 2.780093 27 O 3.704078 6.657111 4.458970 8.420779 5.399731 28 O 4.795742 4.953182 3.067640 6.394490 4.372435 29 O 1.420588 6.258379 5.062872 8.441794 4.254309 26 27 28 29 26 O 0.000000 27 O 3.290492 0.000000 28 O 3.564411 2.694933 0.000000 29 O 2.855911 4.726971 5.930395 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.983443 -1.606939 -1.170807 2 1 0 1.558590 -1.939641 -1.388441 3 1 0 -3.086896 -0.836377 1.394289 4 1 0 -0.732348 -0.576653 1.593143 5 1 0 -3.148752 0.168439 -1.296376 6 1 0 -0.446787 -1.256192 -1.367150 7 1 0 -2.353617 1.835962 1.122363 8 1 0 -4.035645 1.341676 0.766401 9 1 0 3.096723 1.870415 0.989068 10 1 0 -3.956642 -1.912694 -0.456016 11 1 0 -1.089185 -2.909212 1.596947 12 1 0 -3.426392 3.422078 -0.149822 13 6 0 3.289040 -0.910393 -0.748509 14 6 0 1.954725 -1.088759 -0.868439 15 6 0 3.789241 0.244353 -0.047354 16 6 0 1.425991 0.899703 0.388135 17 6 0 -2.526568 -0.959003 0.455936 18 6 0 -1.027212 -1.174916 0.719183 19 6 0 -2.532800 0.334481 -0.401735 20 6 0 -0.385451 -0.552199 -0.525981 21 6 0 -3.054311 1.571167 0.318230 22 7 0 2.795081 1.064762 0.469734 23 7 0 1.020749 -0.211756 -0.352377 24 8 0 4.975353 0.518487 0.119574 25 8 0 0.663460 1.666364 0.957302 26 8 0 -1.179027 0.578510 -0.817728 27 8 0 -3.023063 -2.088083 -0.255453 28 8 0 -0.604718 -2.516841 0.853798 29 8 0 -3.165659 2.621750 -0.631480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8575267 0.2952430 0.2403528 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1307.2881769181 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -910.992667737 A.U. after 16 cycles Convg = 0.9194D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012253640 RMS 0.002407723 Step number 4 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00242 0.00377 0.00592 0.00949 0.01312 Eigenvalues --- 0.01359 0.01387 0.02050 0.02461 0.02595 Eigenvalues --- 0.02635 0.02668 0.02676 0.02736 0.02800 Eigenvalues --- 0.02848 0.03001 0.03697 0.04210 0.05017 Eigenvalues --- 0.05103 0.05290 0.05334 0.05537 0.05916 Eigenvalues --- 0.05975 0.06162 0.06672 0.07719 0.08378 Eigenvalues --- 0.10047 0.11125 0.13174 0.13634 0.15541 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16243 0.16929 0.18557 0.20365 0.22022 Eigenvalues --- 0.22366 0.22917 0.24500 0.24895 0.25536 Eigenvalues --- 0.25591 0.27098 0.27753 0.27824 0.29211 Eigenvalues --- 0.33708 0.34207 0.34269 0.34405 0.34590 Eigenvalues --- 0.34674 0.37838 0.38393 0.41144 0.41584 Eigenvalues --- 0.41992 0.42206 0.48369 0.49113 0.50619 Eigenvalues --- 0.51172 0.51336 0.51363 0.51586 0.55628 Eigenvalues --- 0.56739 0.61002 0.62330 0.68395 0.94458 Eigenvalues --- 1.015611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.839 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.58653 -1.58653 Cosine: 0.839 > 0.500 Length: 1.192 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.14965696 RMS(Int)= 0.01776699 Iteration 2 RMS(Cart)= 0.05551621 RMS(Int)= 0.00105968 Iteration 3 RMS(Cart)= 0.00170270 RMS(Int)= 0.00040853 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00040853 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040853 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02272 0.00783 0.02096 0.00095 0.02191 2.04463 R2 2.02767 0.00776 0.02034 0.00104 0.02139 2.04906 R3 2.07828 0.00054 0.00164 0.00021 0.00186 2.08014 R4 2.07755 -0.00021 0.00170 -0.00226 -0.00056 2.07699 R5 2.07642 0.00047 0.00141 0.00039 0.00180 2.07822 R6 2.07606 -0.00038 -0.00075 -0.00081 -0.00156 2.07450 R7 2.07674 0.00044 0.00138 -0.00013 0.00124 2.07798 R8 2.08431 0.00082 0.00427 -0.00096 0.00331 2.08762 R9 1.89894 0.00774 0.01752 0.00093 0.01845 1.91739 R10 1.83465 -0.00082 -0.00236 0.00018 -0.00218 1.83247 R11 1.83307 -0.00088 -0.00295 0.00043 -0.00252 1.83055 R12 1.83265 -0.00097 -0.00286 0.00019 -0.00267 1.82997 R13 2.55399 -0.00054 -0.00369 0.00002 -0.00365 2.55034 R14 2.72229 0.00953 0.02371 0.00270 0.02654 2.74883 R15 2.61013 0.00344 0.01019 -0.00212 0.00794 2.61807 R16 2.62448 0.01225 0.02475 0.00497 0.02983 2.65431 R17 2.32204 -0.00613 -0.00773 -0.00295 -0.01068 2.31136 R18 2.61050 0.00573 0.01654 -0.00201 0.01451 2.62501 R19 2.63745 0.00629 0.01528 0.00069 0.01583 2.65328 R20 2.30916 -0.00285 -0.00800 0.00162 -0.00638 2.30278 R21 2.90550 0.00023 0.00443 0.00048 0.00524 2.91074 R22 2.93288 0.00058 0.00254 -0.00111 0.00144 2.93431 R23 2.69072 -0.00100 -0.00412 -0.00011 -0.00423 2.68650 R24 2.89694 -0.00084 -0.00193 0.00238 0.00049 2.89743 R25 2.67073 -0.00228 -0.01021 0.00039 -0.00982 2.66091 R26 2.87817 -0.00123 -0.00646 0.00188 -0.00458 2.87359 R27 2.71575 0.00019 0.00000 -0.00149 -0.00175 2.71400 R28 2.75371 0.00356 0.01360 -0.00095 0.01265 2.76637 R29 2.66805 -0.00326 -0.01502 0.00115 -0.01402 2.65403 R30 2.68452 -0.00083 -0.00379 -0.00006 -0.00384 2.68068 A1 2.11718 -0.00008 0.00317 0.00023 0.00346 2.12063 A2 2.08105 -0.00188 -0.01126 -0.00111 -0.01231 2.06874 A3 2.08493 0.00195 0.00807 0.00088 0.00881 2.09374 A4 2.10848 0.00228 0.02194 -0.00063 0.02149 2.12997 A5 2.02077 -0.00351 -0.02509 0.00120 -0.02371 1.99706 A6 2.15393 0.00123 0.00314 -0.00057 0.00217 2.15609 A7 1.98907 -0.00506 -0.02309 -0.00006 -0.02314 1.96592 A8 2.18967 0.00406 0.01974 0.00161 0.02135 2.21102 A9 2.10437 0.00100 0.00331 -0.00153 0.00177 2.10614 A10 1.99792 -0.00389 -0.02197 0.00346 -0.01890 1.97903 A11 2.11294 0.00530 0.02395 0.00004 0.02417 2.13711 A12 2.17194 -0.00142 -0.00200 -0.00363 -0.00545 2.16649 A13 1.94595 -0.00003 0.00467 -0.00439 0.00076 1.94672 A14 1.95685 -0.00046 -0.01067 -0.00303 -0.01353 1.94332 A15 1.91457 0.00084 0.01247 0.00154 0.01389 1.92846 A16 1.78807 -0.00022 0.00314 0.00281 0.00512 1.79319 A17 1.89044 -0.00074 -0.01343 0.00145 -0.01189 1.87855 A18 1.96425 0.00050 0.00275 0.00164 0.00471 1.96896 A19 1.89783 -0.00109 -0.00303 -0.00259 -0.00550 1.89233 A20 1.88847 -0.00006 -0.00715 0.00399 -0.00276 1.88571 A21 1.93992 0.00096 0.01719 0.00286 0.01951 1.95943 A22 1.78455 -0.00088 -0.00040 -0.00001 -0.00147 1.78308 A23 2.02770 0.00224 0.01232 -0.00200 0.01027 2.03797 A24 1.91550 -0.00145 -0.02171 -0.00204 -0.02318 1.89231 A25 1.90313 -0.00056 -0.00685 -0.00118 -0.00771 1.89543 A26 1.89192 0.00049 -0.00186 0.00734 0.00526 1.89718 A27 1.89446 -0.00027 0.00005 -0.00018 0.00022 1.89468 A28 2.00079 0.00018 0.00634 -0.00355 0.00301 2.00380 A29 1.87308 -0.00031 0.00025 0.00029 -0.00039 1.87269 A30 1.89812 0.00044 0.00193 -0.00274 -0.00057 1.89755 A31 1.91584 -0.00071 0.00005 -0.00350 -0.00449 1.91135 A32 1.87005 -0.00075 -0.01242 -0.00294 -0.01527 1.85478 A33 1.90033 0.00186 0.02897 0.00403 0.03251 1.93283 A34 1.98462 0.00171 0.00477 0.00045 0.00653 1.99115 A35 1.83160 0.00164 0.01721 0.01038 0.02624 1.85784 A36 1.96050 -0.00366 -0.03580 -0.00814 -0.04359 1.91691 A37 1.89662 0.00000 0.00100 -0.00081 0.00003 1.89665 A38 1.89992 -0.00034 -0.00946 0.00433 -0.00511 1.89482 A39 1.94010 0.00168 0.00818 0.00615 0.01416 1.95426 A40 1.90475 -0.00057 0.00024 -0.00624 -0.00596 1.89879 A41 1.93455 0.00125 0.01134 -0.00404 0.00720 1.94175 A42 1.88736 -0.00209 -0.01159 0.00054 -0.01106 1.87630 A43 2.03886 -0.00123 -0.00669 -0.00099 -0.00768 2.03117 A44 2.00846 -0.00198 -0.01754 0.00471 -0.01285 1.99561 A45 2.23556 0.00320 0.02404 -0.00399 0.01977 2.25533 A46 2.10313 0.00252 0.00850 -0.00048 0.00728 2.11041 A47 2.04843 0.00432 0.00950 0.01988 0.02946 2.07788 A48 2.12875 -0.00687 -0.01925 -0.01967 -0.03880 2.08995 A49 1.91099 -0.00018 0.00555 0.00781 0.01107 1.92206 A50 1.87053 0.00116 0.01026 -0.00041 0.00985 1.88038 A51 1.88362 0.00192 0.01383 0.00078 0.01461 1.89823 A52 1.87481 0.00126 0.01268 -0.00258 0.01009 1.88490 D1 0.00515 -0.00006 0.00153 -0.00391 -0.00253 0.00262 D2 -3.13038 0.00006 0.00589 -0.00138 0.00454 -3.12583 D3 3.13872 -0.00017 -0.00378 -0.00398 -0.00822 3.13049 D4 0.00319 -0.00005 0.00058 -0.00145 -0.00115 0.00204 D5 -3.12825 0.00016 0.00742 0.00313 0.01041 -3.11784 D6 0.00018 0.00015 0.00383 0.00447 0.00831 0.00849 D7 0.02120 0.00027 0.01262 0.00319 0.01587 0.03707 D8 -3.13355 0.00025 0.00902 0.00454 0.01377 -3.11979 D9 3.09680 -0.00065 -0.02412 -0.00542 -0.03035 3.06645 D10 0.03503 0.00009 -0.00255 -0.00077 -0.00318 0.03185 D11 -0.05059 -0.00075 -0.02827 -0.00783 -0.03680 -0.08738 D12 -3.11235 -0.00001 -0.00669 -0.00319 -0.00962 -3.12198 D13 3.11357 -0.00031 -0.01143 -0.00768 -0.01882 3.09475 D14 0.00032 0.00017 0.00091 0.00462 0.00594 0.00627 D15 -0.01557 -0.00033 -0.00812 -0.00897 -0.01704 -0.03261 D16 -3.12882 0.00016 0.00422 0.00332 0.00772 -3.12109 D17 3.12587 -0.00016 -0.01386 -0.00103 -0.01454 3.11133 D18 -0.04366 -0.00063 -0.02596 -0.01322 -0.03883 -0.08249 D19 -0.04408 -0.00044 -0.01465 -0.00600 -0.02066 -0.06473 D20 3.06958 -0.00091 -0.02675 -0.01819 -0.04495 3.02463 D21 0.06652 0.00090 0.03828 0.01427 0.05208 0.11860 D22 3.12454 0.00067 0.01663 0.01130 0.02793 -3.13072 D23 -3.04563 0.00107 0.03866 0.01936 0.05777 -2.98785 D24 0.01240 0.00084 0.01701 0.01638 0.03362 0.04601 D25 -0.61439 -0.00020 0.01546 0.00349 0.01893 -0.59546 D26 -2.60891 0.00070 0.02491 0.00001 0.02486 -2.58405 D27 1.58907 0.00192 0.04535 0.00359 0.04909 1.63816 D28 1.48157 -0.00088 0.00698 -0.00056 0.00634 1.48792 D29 -0.51295 0.00002 0.01644 -0.00403 0.01227 -0.50068 D30 -2.59815 0.00123 0.03687 -0.00046 0.03650 -2.56165 D31 -2.72259 -0.00075 0.00582 0.00335 0.00905 -2.71354 D32 1.56607 0.00016 0.01528 -0.00012 0.01497 1.58105 D33 -0.51913 0.00137 0.03571 0.00345 0.03921 -0.47992 D34 -1.92422 -0.00038 0.00775 0.03031 0.03794 -1.88628 D35 0.20004 -0.00004 0.00458 0.03652 0.04103 0.24106 D36 2.31011 0.00041 0.01121 0.03099 0.04194 2.35205 D37 2.27059 0.00000 0.00551 0.03531 0.04057 2.31117 D38 -1.88834 0.00035 0.00235 0.04151 0.04366 -1.84468 D39 0.22174 0.00079 0.00897 0.03598 0.04458 0.26632 D40 0.24415 0.00077 0.01822 0.03127 0.04947 0.29362 D41 2.36840 0.00111 0.01506 0.03748 0.05256 2.42096 D42 -1.80471 0.00156 0.02168 0.03195 0.05348 -1.75123 D43 1.06816 0.00026 0.00877 0.00274 0.01155 1.07971 D44 -3.08746 0.00028 0.01385 -0.00080 0.01344 -3.07402 D45 -1.12335 -0.00015 0.01121 0.00432 0.01510 -1.10826 D46 2.89394 -0.00086 -0.06755 -0.03645 -0.10357 2.79037 D47 0.79954 -0.00054 -0.05488 -0.03048 -0.08517 0.71437 D48 -1.34964 0.00186 -0.02516 -0.02785 -0.05293 -1.40258 D49 -1.38786 -0.00251 -0.07397 -0.03781 -0.11148 -1.49934 D50 2.80093 -0.00219 -0.06130 -0.03184 -0.09308 2.70784 D51 0.65174 0.00020 -0.03158 -0.02921 -0.06084 0.59090 D52 0.77442 -0.00112 -0.07073 -0.04119 -0.11174 0.66268 D53 -1.31998 -0.00080 -0.05806 -0.03522 -0.09334 -1.41332 D54 2.81402 0.00159 -0.02835 -0.03259 -0.06110 2.75292 D55 1.14567 0.00103 0.03723 0.02166 0.05933 1.20500 D56 -1.03648 -0.00013 0.01732 0.02439 0.04085 -0.99563 D57 -3.04917 0.00062 0.02536 0.02712 0.05290 -2.99627 D58 -2.98946 -0.00031 0.01146 0.05252 0.06393 -2.92553 D59 1.22623 0.00021 0.01565 0.05458 0.07021 1.29644 D60 -0.87968 0.00028 0.00869 0.06281 0.07150 -0.80817 D61 1.16337 -0.00008 0.01738 0.05095 0.06790 1.23127 D62 -0.90413 0.00044 0.02156 0.05301 0.07419 -0.82995 D63 -3.01004 0.00051 0.01461 0.06124 0.07548 -2.93456 D64 -0.93287 -0.00012 0.01156 0.05489 0.06683 -0.86604 D65 -3.00037 0.00040 0.01574 0.05695 0.07312 -2.92725 D66 1.17691 0.00047 0.00878 0.06518 0.07441 1.25132 D67 -1.86152 0.00003 -0.02295 -0.05516 -0.07786 -1.93938 D68 0.19300 -0.00094 -0.03087 -0.05648 -0.08704 0.10596 D69 2.36668 -0.00065 -0.02183 -0.06230 -0.08395 2.28273 D70 -0.37154 0.00276 0.14365 0.12976 0.27399 -0.09755 D71 2.85113 0.00304 0.16465 0.13351 0.29863 -3.13343 D72 1.74857 0.00242 0.13798 0.12356 0.26170 2.01027 D73 -1.31195 0.00270 0.15898 0.12730 0.28635 -1.02560 D74 -2.45765 0.00311 0.13771 0.13148 0.26862 -2.18903 D75 0.76502 0.00339 0.15871 0.13523 0.29326 1.05828 D76 1.51724 0.00119 0.05852 0.05600 0.11636 1.63360 D77 -0.53296 0.00026 0.03715 0.05269 0.09033 -0.44263 D78 -2.69758 -0.00077 0.04078 0.05000 0.09125 -2.60634 D79 -0.97560 -0.00023 0.02965 0.03136 0.06082 -0.91478 D80 1.13576 0.00176 0.04376 0.03174 0.07568 1.21143 D81 -3.06020 0.00050 0.04366 0.02205 0.06573 -2.99447 Item Value Threshold Converged? Maximum Force 0.012254 0.002500 NO RMS Force 0.002408 0.001667 NO Maximum Displacement 0.935431 0.010000 NO RMS Displacement 0.187964 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490176 0.000000 3 H 7.721892 5.730392 0.000000 4 H 5.717562 4.192251 2.370657 0.000000 5 H 7.356421 5.167576 2.847803 3.852268 0.000000 6 H 4.456310 2.076258 3.893320 3.035227 3.197333 7 H 7.323853 5.839875 2.845805 2.922967 3.039108 8 H 8.640002 6.797439 2.386603 3.803973 2.560770 9 H 4.215124 4.767962 6.513157 4.353115 6.830663 10 H 8.163216 5.783648 2.331994 4.044769 2.371447 11 H 6.328913 4.504941 2.928664 2.402381 4.688291 12 H 8.705151 7.210605 4.538968 5.122308 3.438583 13 C 1.081971 2.133002 6.810134 4.754647 6.543472 14 C 2.125579 1.084315 5.644671 3.797087 5.287054 15 C 2.188602 3.432030 7.083947 4.869993 7.041417 16 C 3.937047 3.365461 4.722577 2.636015 4.919283 17 C 6.889008 4.765950 1.100761 2.156511 2.170228 18 C 5.568948 3.652350 2.197527 1.099098 3.238589 19 C 6.815544 4.776158 2.206123 2.844847 1.099746 20 C 4.581561 2.561671 3.322759 2.145413 2.994485 21 C 7.708120 5.953899 2.631276 3.382002 2.143398 22 N 3.370241 3.754322 6.082152 3.889974 6.235209 23 N 3.391043 2.082644 4.480785 2.621842 4.301016 24 O 2.702229 4.509850 8.231380 5.973824 8.226260 25 O 5.150615 4.390852 4.119677 2.241448 4.671894 26 O 5.500600 3.616270 3.252363 2.755717 2.068187 27 O 7.309619 4.961505 2.080480 3.296664 2.492906 28 O 5.456974 3.552470 3.074295 2.088929 4.283201 29 O 8.120186 6.456505 3.978317 4.612269 2.501564 6 7 8 9 10 6 H 0.000000 7 H 4.377979 0.000000 8 H 4.966300 1.790898 0.000000 9 H 5.292861 5.065171 6.801962 0.000000 10 H 3.755772 4.439849 3.546307 8.016625 0.000000 11 H 3.384161 4.983238 5.201536 6.252465 3.623067 12 H 5.718723 2.296888 2.393355 6.589648 5.393478 13 C 3.801047 6.283051 7.652986 3.301584 7.436905 14 C 2.451811 5.375232 6.569304 3.687004 6.108725 15 C 4.707638 6.131767 7.709277 2.066095 8.097546 16 C 3.355190 3.655721 5.225416 2.029994 6.023217 17 C 2.839637 2.907998 2.735273 6.155938 1.949704 18 C 2.163412 3.295217 3.855686 4.994582 3.237522 19 C 2.877244 2.141556 2.148274 5.890168 2.664613 20 C 1.097778 3.420507 4.256608 4.497600 3.819134 21 C 4.244437 1.099621 1.104720 5.940480 3.723932 22 N 4.393482 4.891569 6.544737 1.014640 7.369647 23 N 2.061220 4.007624 5.264695 3.238600 5.268895 24 O 5.917841 7.151420 8.794407 2.483672 9.314683 25 O 3.881809 2.741810 4.399316 2.464081 5.776013 26 O 2.066334 2.556653 3.344805 4.843667 3.717615 27 O 2.991534 4.247104 3.738879 7.282971 0.969701 28 O 2.484825 4.687847 5.110943 5.629451 3.638213 29 O 4.871017 2.094913 2.090180 6.428604 4.584010 11 12 13 14 15 11 H 0.000000 12 H 6.992181 0.000000 13 C 5.643496 7.729104 0.000000 14 C 4.597940 6.844509 1.349582 0.000000 15 C 6.194763 7.601742 1.454619 2.428618 0.000000 16 C 4.566798 5.378162 2.855323 2.426867 2.523870 17 C 2.680378 4.512732 6.024338 4.783451 6.457484 18 C 1.948959 5.250671 4.698792 3.535460 5.127787 19 C 4.075917 3.213255 5.915997 4.709916 6.268977 20 C 3.233588 4.985677 3.722652 2.456062 4.306317 21 C 5.068758 1.949079 6.721418 5.673557 6.771456 22 N 5.625527 6.456835 2.379440 2.672725 1.404599 23 N 3.986974 5.611576 2.409694 1.385423 2.843390 24 O 7.289602 8.553932 2.395328 3.577434 1.223118 25 O 4.544169 4.646758 4.069794 3.554928 3.613211 26 O 4.240480 3.681399 4.605707 3.448996 4.990596 27 O 2.747335 5.533340 6.591069 5.274629 7.274498 28 O 0.968686 6.639290 4.766626 3.663319 5.406133 29 O 6.324818 0.968381 7.176618 6.193373 7.213712 16 17 18 19 20 16 C 0.000000 17 C 4.216571 0.000000 18 C 3.072228 1.540298 0.000000 19 C 3.993569 1.552771 2.416341 0.000000 20 C 2.480710 2.391347 1.533251 2.328780 0.000000 21 C 4.343642 2.589395 3.418753 1.520641 3.477164 22 N 1.389096 5.585898 4.352288 5.350640 3.697816 23 N 1.404058 3.705827 2.515106 3.556198 1.463898 24 O 3.602582 7.648883 6.306495 7.444249 5.527266 25 O 1.218580 3.864350 2.984342 3.633617 2.826767 26 O 2.933533 2.408290 2.354289 1.436188 1.404452 27 O 5.285732 1.421633 2.391689 2.478691 3.063667 28 O 3.856518 2.511737 1.408093 3.659903 2.387065 29 O 4.986554 3.781936 4.570765 2.371126 4.228162 21 22 23 24 25 21 C 0.000000 22 N 5.640596 0.000000 23 N 4.375524 2.334416 0.000000 24 O 7.854072 2.285112 4.063607 0.000000 25 O 3.618065 2.287119 2.318684 4.568271 0.000000 26 O 2.403523 4.196223 2.347434 6.164743 2.936287 27 O 3.722818 6.599645 4.478963 8.488181 5.137425 28 O 4.780285 4.910396 3.105578 6.540206 4.019696 29 O 1.418554 6.151207 5.001032 8.241798 4.390663 26 27 28 29 26 O 0.000000 27 O 3.263183 0.000000 28 O 3.546027 2.679715 0.000000 29 O 2.885184 4.708224 5.926140 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.017719 -1.323914 -1.534421 2 1 0 1.572105 -1.745563 -1.739743 3 1 0 -3.092321 -0.634461 1.398088 4 1 0 -0.728227 -0.584763 1.567217 5 1 0 -3.154123 0.295726 -1.292807 6 1 0 -0.434199 -1.384190 -1.346040 7 1 0 -2.022512 1.968912 0.977893 8 1 0 -3.765730 1.584540 0.833796 9 1 0 3.019039 1.616265 1.316063 10 1 0 -4.060383 -1.717182 -0.426403 11 1 0 -1.272913 -2.924504 1.548186 12 1 0 -3.064005 3.581529 -0.283239 13 6 0 3.295201 -0.759109 -0.960290 14 6 0 1.970025 -0.988039 -1.073743 15 6 0 3.779001 0.278329 -0.062752 16 6 0 1.373808 0.672390 0.592746 17 6 0 -2.559368 -0.841310 0.457423 18 6 0 -1.077166 -1.176329 0.709134 19 6 0 -2.477112 0.426021 -0.435998 20 6 0 -0.402697 -0.625806 -0.552958 21 6 0 -2.827315 1.727255 0.268626 22 7 0 2.741406 0.910859 0.641662 23 7 0 1.008028 -0.278551 -0.373326 24 8 0 4.944357 0.602524 0.118522 25 8 0 0.587833 1.216418 1.348534 26 8 0 -1.130453 0.515652 -0.927032 27 8 0 -3.143936 -1.950777 -0.212206 28 8 0 -0.747079 -2.539714 0.831395 29 8 0 -2.974064 2.726028 -0.727974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8449496 0.2957683 0.2480879 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1310.2893740236 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -910.998526367 A.U. after 15 cycles Convg = 0.4376D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005504515 RMS 0.001115654 Step number 5 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.71D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00250 0.00376 0.00618 0.01195 0.01312 Eigenvalues --- 0.01369 0.01420 0.02125 0.02508 0.02617 Eigenvalues --- 0.02670 0.02678 0.02734 0.02801 0.02831 Eigenvalues --- 0.02850 0.03040 0.03730 0.04199 0.05087 Eigenvalues --- 0.05140 0.05347 0.05423 0.05560 0.05929 Eigenvalues --- 0.06042 0.06187 0.06724 0.07720 0.08389 Eigenvalues --- 0.10226 0.11039 0.13196 0.13577 0.15455 Eigenvalues --- 0.15993 0.16000 0.16001 0.16003 0.16017 Eigenvalues --- 0.16410 0.16945 0.18559 0.20295 0.22067 Eigenvalues --- 0.22347 0.23715 0.24753 0.24906 0.25542 Eigenvalues --- 0.26059 0.27187 0.27763 0.27923 0.29169 Eigenvalues --- 0.33709 0.34244 0.34292 0.34407 0.34590 Eigenvalues --- 0.34682 0.38083 0.38565 0.41157 0.41704 Eigenvalues --- 0.42009 0.42267 0.48371 0.49174 0.50716 Eigenvalues --- 0.51188 0.51336 0.51363 0.51620 0.55835 Eigenvalues --- 0.56701 0.60997 0.62257 0.71015 0.94703 Eigenvalues --- 1.016191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.560 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.02417 -0.02417 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.08948244 RMS(Int)= 0.00182582 Iteration 2 RMS(Cart)= 0.00392115 RMS(Int)= 0.00033732 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00033730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033730 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04463 -0.00029 0.00053 0.00602 0.00655 2.05118 R2 2.04906 -0.00026 0.00052 0.00603 0.00654 2.05560 R3 2.08014 -0.00012 0.00004 0.00028 0.00032 2.08046 R4 2.07699 -0.00304 -0.00001 -0.00903 -0.00904 2.06795 R5 2.07822 -0.00039 0.00004 -0.00066 -0.00062 2.07760 R6 2.07450 -0.00008 -0.00004 -0.00055 -0.00059 2.07391 R7 2.07798 -0.00064 0.00003 -0.00133 -0.00130 2.07668 R8 2.08762 -0.00011 0.00008 0.00074 0.00082 2.08844 R9 1.91739 -0.00042 0.00045 0.00492 0.00536 1.92276 R10 1.83247 0.00033 -0.00005 -0.00012 -0.00017 1.83230 R11 1.83055 0.00020 -0.00006 -0.00045 -0.00051 1.83004 R12 1.82997 0.00034 -0.00006 -0.00022 -0.00028 1.82969 R13 2.55034 -0.00028 -0.00009 -0.00122 -0.00139 2.54895 R14 2.74883 -0.00020 0.00064 0.00738 0.00790 2.75673 R15 2.61807 -0.00159 0.00019 -0.00046 -0.00023 2.61784 R16 2.65431 0.00301 0.00072 0.01309 0.01378 2.66809 R17 2.31136 -0.00386 -0.00026 -0.00614 -0.00640 2.30496 R18 2.62501 -0.00327 0.00035 -0.00042 0.00001 2.62502 R19 2.65328 0.00111 0.00038 0.00665 0.00716 2.66044 R20 2.30278 0.00266 -0.00015 0.00134 0.00119 2.30397 R21 2.91074 0.00052 0.00013 0.00337 0.00382 2.91456 R22 2.93431 0.00021 0.00003 -0.00188 -0.00203 2.93228 R23 2.68650 -0.00009 -0.00010 -0.00113 -0.00123 2.68527 R24 2.89743 0.00224 0.00001 0.00918 0.00942 2.90684 R25 2.66091 0.00099 -0.00024 0.00028 0.00004 2.66095 R26 2.87359 0.00142 -0.00011 0.00329 0.00318 2.87677 R27 2.71400 0.00188 -0.00004 0.00346 0.00307 2.71707 R28 2.76637 0.00275 0.00031 0.01039 0.01070 2.77706 R29 2.65403 0.00130 -0.00034 0.00148 0.00110 2.65513 R30 2.68068 0.00084 -0.00009 0.00125 0.00115 2.68183 A1 2.12063 0.00012 0.00008 0.00133 0.00147 2.12210 A2 2.06874 -0.00014 -0.00030 -0.00441 -0.00465 2.06408 A3 2.09374 0.00001 0.00021 0.00305 0.00315 2.09689 A4 2.12997 -0.00055 0.00052 0.00406 0.00453 2.13450 A5 1.99706 -0.00049 -0.00057 -0.00872 -0.00933 1.98773 A6 2.15609 0.00104 0.00005 0.00477 0.00486 2.16096 A7 1.96592 -0.00055 -0.00056 -0.00783 -0.00856 1.95736 A8 2.21102 0.00084 0.00052 0.00881 0.00926 2.22029 A9 2.10614 -0.00028 0.00004 -0.00064 -0.00065 2.10549 A10 1.97903 0.00158 -0.00046 0.00052 -0.00025 1.97878 A11 2.13711 -0.00205 0.00058 -0.00071 -0.00092 2.13619 A12 2.16649 0.00053 -0.00013 0.00225 0.00132 2.16781 A13 1.94672 -0.00069 0.00002 -0.00206 -0.00173 1.94498 A14 1.94332 -0.00009 -0.00033 -0.00370 -0.00369 1.93963 A15 1.92846 0.00014 0.00034 0.00346 0.00361 1.93207 A16 1.79319 0.00072 0.00012 0.00421 0.00346 1.79666 A17 1.87855 0.00039 -0.00029 -0.00160 -0.00165 1.87690 A18 1.96896 -0.00045 0.00011 -0.00037 -0.00011 1.96885 A19 1.89233 -0.00085 -0.00013 -0.00062 -0.00049 1.89184 A20 1.88571 0.00130 -0.00007 0.01956 0.01958 1.90529 A21 1.95943 0.00004 0.00047 0.00570 0.00609 1.96553 A22 1.78308 -0.00011 -0.00004 -0.00439 -0.00524 1.77784 A23 2.03797 0.00050 0.00025 -0.00489 -0.00466 2.03331 A24 1.89231 -0.00078 -0.00056 -0.01422 -0.01443 1.87788 A25 1.89543 0.00016 -0.00019 0.00030 0.00034 1.89577 A26 1.89718 -0.00032 0.00013 -0.00234 -0.00248 1.89471 A27 1.89468 -0.00073 0.00001 -0.00678 -0.00648 1.88820 A28 2.00380 0.00006 0.00007 0.00218 0.00267 2.00648 A29 1.87269 -0.00050 -0.00001 -0.00279 -0.00398 1.86871 A30 1.89755 0.00127 -0.00001 0.00885 0.00931 1.90686 A31 1.91135 -0.00282 -0.00011 -0.03353 -0.03347 1.87788 A32 1.85478 -0.00116 -0.00037 -0.01735 -0.01756 1.83722 A33 1.93283 0.00150 0.00079 0.01953 0.02058 1.95341 A34 1.99115 0.00550 0.00016 0.03687 0.03777 2.02892 A35 1.85784 -0.00039 0.00063 0.01631 0.01605 1.87389 A36 1.91691 -0.00261 -0.00105 -0.02141 -0.02272 1.89419 A37 1.89665 -0.00007 0.00000 -0.00174 -0.00174 1.89491 A38 1.89482 -0.00039 -0.00012 -0.00444 -0.00457 1.89025 A39 1.95426 -0.00008 0.00034 0.00327 0.00361 1.95787 A40 1.89879 0.00043 -0.00014 0.00227 0.00212 1.90091 A41 1.94175 -0.00039 0.00017 0.00112 0.00129 1.94303 A42 1.87630 0.00051 -0.00027 -0.00059 -0.00085 1.87545 A43 2.03117 -0.00018 -0.00019 -0.00427 -0.00454 2.02663 A44 1.99561 0.00091 -0.00031 0.00051 0.00012 1.99573 A45 2.25533 -0.00073 0.00048 0.00350 0.00410 2.25943 A46 2.11041 -0.00129 0.00018 -0.00230 -0.00232 2.10809 A47 2.07788 0.00035 0.00071 0.00799 0.00811 2.08600 A48 2.08995 0.00106 -0.00094 -0.00040 -0.00194 2.08801 A49 1.92206 0.00050 0.00027 0.00916 0.00692 1.92898 A50 1.88038 0.00007 0.00024 0.00313 0.00337 1.88374 A51 1.89823 -0.00045 0.00035 0.00127 0.00162 1.89985 A52 1.88490 -0.00002 0.00024 0.00295 0.00319 1.88809 D1 0.00262 -0.00007 -0.00006 -0.00370 -0.00374 -0.00112 D2 -3.12583 -0.00037 0.00011 -0.01492 -0.01477 -3.14060 D3 3.13049 -0.00006 -0.00020 -0.00614 -0.00635 3.12414 D4 0.00204 -0.00035 -0.00003 -0.01736 -0.01738 -0.01534 D5 -3.11784 -0.00033 0.00025 -0.01415 -0.01388 -3.13172 D6 0.00849 0.00027 0.00020 0.01157 0.01183 0.02032 D7 0.03707 -0.00035 0.00038 -0.01182 -0.01140 0.02567 D8 -3.11979 0.00026 0.00033 0.01390 0.01431 -3.10547 D9 3.06645 0.00068 -0.00073 0.02286 0.02218 3.08862 D10 0.03185 -0.00068 -0.00008 -0.03421 -0.03433 -0.00248 D11 -0.08738 0.00095 -0.00089 0.03339 0.03246 -0.05493 D12 -3.12198 -0.00041 -0.00023 -0.02368 -0.02405 3.13716 D13 3.09475 0.00063 -0.00045 0.02301 0.02247 3.11721 D14 0.00627 0.00070 0.00014 0.02964 0.02975 0.03601 D15 -0.03261 0.00006 -0.00041 -0.00107 -0.00144 -0.03405 D16 -3.12109 0.00012 0.00019 0.00556 0.00584 -3.11525 D17 3.11133 -0.00021 -0.00035 -0.00902 -0.00934 3.10198 D18 -0.08249 -0.00030 -0.00094 -0.01566 -0.01664 -0.09913 D19 -0.06473 0.00156 -0.00050 0.05500 0.05443 -0.01030 D20 3.02463 0.00148 -0.00109 0.04835 0.04714 3.07177 D21 0.11860 -0.00053 0.00126 -0.01687 -0.01557 0.10303 D22 -3.13072 0.00079 0.00067 0.04110 0.04160 -3.08911 D23 -2.98785 -0.00229 0.00140 -0.08206 -0.08064 -3.06849 D24 0.04601 -0.00096 0.00081 -0.02409 -0.02346 0.02255 D25 -0.59546 0.00044 0.00046 0.00742 0.00790 -0.58756 D26 -2.58405 -0.00065 0.00060 -0.01226 -0.01147 -2.59552 D27 1.63816 0.00014 0.00119 0.01078 0.01209 1.65025 D28 1.48792 0.00043 0.00015 0.00451 0.00472 1.49264 D29 -0.50068 -0.00066 0.00030 -0.01517 -0.01464 -0.51532 D30 -2.56165 0.00012 0.00088 0.00787 0.00891 -2.55274 D31 -2.71354 0.00044 0.00022 0.00546 0.00558 -2.70797 D32 1.58105 -0.00065 0.00036 -0.01422 -0.01379 1.56726 D33 -0.47992 0.00013 0.00095 0.00882 0.00977 -0.47016 D34 -1.88628 0.00002 0.00092 0.06086 0.06160 -1.82468 D35 0.24106 -0.00023 0.00099 0.05954 0.06047 0.30153 D36 2.35205 0.00107 0.00101 0.07019 0.07116 2.42322 D37 2.31117 0.00046 0.00098 0.06264 0.06342 2.37458 D38 -1.84468 0.00021 0.00106 0.06132 0.06229 -1.78238 D39 0.26632 0.00150 0.00108 0.07197 0.07298 0.33930 D40 0.29362 -0.00021 0.00120 0.06226 0.06341 0.35703 D41 2.42096 -0.00046 0.00127 0.06095 0.06229 2.48325 D42 -1.75123 0.00084 0.00129 0.07159 0.07298 -1.67825 D43 1.07971 0.00005 0.00028 0.00263 0.00291 1.08262 D44 -3.07402 -0.00046 0.00032 0.00117 0.00192 -3.07210 D45 -1.10826 0.00040 0.00036 0.00511 0.00506 -1.10320 D46 2.79037 -0.00029 -0.00250 -0.06535 -0.06763 2.72274 D47 0.71437 -0.00040 -0.00206 -0.04358 -0.04530 0.66907 D48 -1.40258 -0.00025 -0.00128 -0.05087 -0.05241 -1.45498 D49 -1.49934 -0.00079 -0.00269 -0.06055 -0.06306 -1.56240 D50 2.70784 -0.00090 -0.00225 -0.03878 -0.04074 2.66711 D51 0.59090 -0.00075 -0.00147 -0.04607 -0.04784 0.54306 D52 0.66268 -0.00064 -0.00270 -0.07548 -0.07800 0.58469 D53 -1.41332 -0.00076 -0.00226 -0.05371 -0.05567 -1.46899 D54 2.75292 -0.00061 -0.00148 -0.06100 -0.06277 2.69015 D55 1.20500 -0.00016 0.00143 0.03866 0.04011 1.24511 D56 -0.99563 0.00057 0.00099 0.03855 0.03928 -0.95635 D57 -2.99627 0.00096 0.00128 0.05710 0.05862 -2.93765 D58 -2.92553 -0.00004 0.00154 -0.03968 -0.03816 -2.96369 D59 1.29644 0.00002 0.00170 -0.03636 -0.03469 1.26175 D60 -0.80817 -0.00006 0.00173 -0.03865 -0.03694 -0.84511 D61 1.23127 -0.00005 0.00164 -0.03980 -0.03856 1.19270 D62 -0.82995 0.00001 0.00179 -0.03648 -0.03509 -0.86504 D63 -2.93456 -0.00006 0.00182 -0.03877 -0.03735 -2.97191 D64 -0.86604 -0.00038 0.00162 -0.04413 -0.04209 -0.90813 D65 -2.92725 -0.00031 0.00177 -0.04081 -0.03862 -2.96587 D66 1.25132 -0.00039 0.00180 -0.04310 -0.04087 1.21045 D67 -1.93938 -0.00128 -0.00188 -0.09989 -0.10159 -2.04097 D68 0.10596 -0.00175 -0.00210 -0.10458 -0.10665 -0.00070 D69 2.28273 -0.00121 -0.00203 -0.09824 -0.10016 2.18257 D70 -0.09755 0.00064 0.00662 0.08333 0.09026 -0.00729 D71 -3.13343 -0.00055 0.00722 0.02707 0.03445 -3.09897 D72 2.01027 -0.00035 0.00632 0.05166 0.05838 2.06865 D73 -1.02560 -0.00155 0.00692 -0.00461 0.00257 -1.02303 D74 -2.18903 0.00095 0.00649 0.08177 0.08777 -2.10126 D75 1.05828 -0.00025 0.00709 0.02551 0.03196 1.09024 D76 1.63360 -0.00119 0.00281 0.07349 0.07677 1.71037 D77 -0.44263 0.00161 0.00218 0.09337 0.09602 -0.34661 D78 -2.60634 -0.00330 0.00221 0.05087 0.05348 -2.55286 D79 -0.91478 0.00055 0.00147 0.04732 0.04879 -0.86599 D80 1.21143 0.00013 0.00183 0.04819 0.05002 1.26146 D81 -2.99447 0.00075 0.00159 0.05123 0.05282 -2.94165 Item Value Threshold Converged? Maximum Force 0.005505 0.002500 NO RMS Force 0.001116 0.001667 YES Maximum Displacement 0.540367 0.010000 NO RMS Displacement 0.090612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.498626 0.000000 3 H 7.780981 5.769568 0.000000 4 H 5.807382 4.244278 2.366729 0.000000 5 H 7.370615 5.214483 2.822373 3.865178 0.000000 6 H 4.452067 2.062570 3.899586 3.017954 3.318919 7 H 7.191302 5.747212 2.844402 2.846639 3.038420 8 H 8.573760 6.775595 2.405869 3.766104 2.547844 9 H 4.223530 4.773697 6.548693 4.456827 6.766136 10 H 8.200273 5.809266 2.338115 4.042439 2.362686 11 H 6.502876 4.590333 2.922460 2.419830 4.680520 12 H 8.452403 7.068550 4.558591 5.048636 3.455688 13 C 1.085438 2.137899 6.859993 4.842233 6.546716 14 C 2.128695 1.087778 5.687591 3.868601 5.311376 15 C 2.192228 3.441803 7.136327 4.973898 7.021598 16 C 3.943781 3.367266 4.744937 2.715874 4.892272 17 C 6.935019 4.799248 1.100932 2.154403 2.169297 18 C 5.650212 3.705119 2.198201 1.094315 3.264065 19 C 6.794647 4.775273 2.202635 2.848838 1.099418 20 C 4.595312 2.565659 3.326368 2.160771 3.039190 21 C 7.606054 5.899461 2.639375 3.339462 2.142792 22 N 3.376361 3.756975 6.116506 3.987331 6.189772 23 N 3.396339 2.079129 4.500791 2.675388 4.315985 24 O 2.710564 4.520163 8.283171 6.079508 8.188890 25 O 5.161691 4.396599 4.144020 2.341380 4.612870 26 O 5.450394 3.564753 3.269394 2.813222 2.064638 27 O 7.366577 4.999174 2.082584 3.291005 2.502747 28 O 5.602272 3.635008 3.076294 2.089367 4.307134 29 O 7.945091 6.366552 3.987379 4.569394 2.515305 6 7 8 9 10 6 H 0.000000 7 H 4.354316 0.000000 8 H 5.007305 1.789569 0.000000 9 H 5.290348 4.875026 6.643883 0.000000 10 H 3.766843 4.457853 3.624581 8.019817 0.000000 11 H 3.306810 4.935647 5.201604 6.437932 3.581433 12 H 5.724234 2.287269 2.416069 6.208122 5.469124 13 C 3.794202 6.143006 7.575397 3.306868 7.463443 14 C 2.445471 5.259491 6.519165 3.689694 6.133002 15 C 4.708914 5.972446 7.600722 2.072075 8.122000 16 C 3.351476 3.497080 5.116488 2.032295 6.022735 17 C 2.851168 2.888918 2.755439 6.173958 1.951327 18 C 2.142706 3.228190 3.842215 5.063665 3.239068 19 C 2.933979 2.139131 2.151636 5.823311 2.663521 20 C 1.097466 3.359215 4.243828 4.505941 3.808988 21 C 4.270515 1.098931 1.105153 5.760545 3.767161 22 N 4.387746 4.713785 6.411286 1.017479 7.374320 23 N 2.052626 3.894675 5.206791 3.244487 5.270716 24 O 5.916439 6.975674 8.663129 2.485289 9.336456 25 O 3.882255 2.552933 4.260265 2.463912 5.772205 26 O 2.080854 2.582926 3.357779 4.822530 3.670957 27 O 2.989775 4.237596 3.790598 7.307678 0.969610 28 O 2.413313 4.622899 5.108805 5.765294 3.630226 29 O 4.910851 2.097396 2.091946 6.148201 4.637130 11 12 13 14 15 11 H 0.000000 12 H 6.959744 0.000000 13 C 5.807880 7.470102 0.000000 14 C 4.718928 6.650199 1.348847 0.000000 15 C 6.384893 7.284246 1.458801 2.433861 0.000000 16 C 4.682610 5.117104 2.858568 2.428465 2.532931 17 C 2.662879 4.517895 6.061644 4.817963 6.494748 18 C 1.949852 5.197619 4.774421 3.601044 5.210358 19 C 4.062079 3.211998 5.887622 4.696073 6.229377 20 C 3.224977 4.916119 3.733240 2.466728 4.323372 21 C 5.048226 1.951647 6.610178 5.591281 6.633181 22 N 5.794296 6.121334 2.382136 2.672356 1.411892 23 N 4.058048 5.439368 2.412079 1.385300 2.854506 24 O 7.500168 8.189653 2.401679 3.581564 1.219730 25 O 4.671877 4.352767 4.076763 3.560804 3.623274 26 O 4.231536 3.654587 4.558938 3.406714 4.959396 27 O 2.704165 5.569766 6.636681 5.313567 7.319981 28 O 0.968414 6.591184 4.903529 3.771461 5.556286 29 O 6.302710 0.968233 6.993949 6.060693 6.986654 16 17 18 19 20 16 C 0.000000 17 C 4.227631 0.000000 18 C 3.121224 1.542319 0.000000 19 C 3.950218 1.551696 2.420415 0.000000 20 C 2.487491 2.391714 1.538236 2.336209 0.000000 21 C 4.211001 2.592109 3.388928 1.522322 3.447564 22 N 1.389100 5.604715 4.419045 5.293210 3.704450 23 N 1.407847 3.718975 2.554462 3.538554 1.469559 24 O 3.606438 7.683455 6.390017 7.391541 5.540261 25 O 1.219208 3.873133 3.036830 3.573400 2.832812 26 O 2.930610 2.405160 2.372863 1.437811 1.405035 27 O 5.297799 1.420981 2.391400 2.477158 3.052329 28 O 3.942862 2.509899 1.408113 3.658612 2.378750 29 O 4.796304 3.786938 4.541648 2.372249 4.191971 21 22 23 24 25 21 C 0.000000 22 N 5.480816 0.000000 23 N 4.293472 2.337403 0.000000 24 O 7.694050 2.288295 4.070938 0.000000 25 O 3.455497 2.287087 2.323447 4.572237 0.000000 26 O 2.414202 4.169286 2.333676 6.124510 2.941412 27 O 3.743696 6.623874 4.489127 8.534203 5.147531 28 O 4.755283 5.038199 3.164056 6.702014 4.110672 29 O 1.419164 5.904839 4.883414 7.978603 4.167199 26 27 28 29 26 O 0.000000 27 O 3.219386 0.000000 28 O 3.538217 2.670834 0.000000 29 O 2.871629 4.736455 5.900369 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.999855 -1.404925 -1.510013 2 1 0 1.544191 -1.829348 -1.690885 3 1 0 -3.184142 -0.519811 1.344886 4 1 0 -0.834904 -0.626310 1.611615 5 1 0 -3.131408 0.446972 -1.306215 6 1 0 -0.443651 -1.499333 -1.250692 7 1 0 -1.841819 1.962667 0.989787 8 1 0 -3.613245 1.785652 0.807378 9 1 0 3.010863 1.602406 1.285710 10 1 0 -4.140204 -1.542632 -0.527696 11 1 0 -1.549298 -2.936254 1.514774 12 1 0 -2.618819 3.704436 -0.272795 13 6 0 3.278239 -0.832995 -0.935259 14 6 0 1.953105 -1.064495 -1.034339 15 6 0 3.774199 0.219838 -0.055678 16 6 0 1.364392 0.617418 0.615517 17 6 0 -2.628297 -0.759201 0.425222 18 6 0 -1.179647 -1.186770 0.737223 19 6 0 -2.435809 0.502932 -0.456667 20 6 0 -0.427892 -0.690109 -0.509518 21 6 0 -2.653380 1.827595 0.261244 22 7 0 2.730092 0.870389 0.637187 23 7 0 0.992699 -0.362627 -0.324370 24 8 0 4.934110 0.561071 0.105284 25 8 0 0.577249 1.219291 1.325886 26 8 0 -1.094107 0.457429 -0.971512 27 8 0 -3.249700 -1.829485 -0.273019 28 8 0 -0.944048 -2.570167 0.853352 29 8 0 -2.664306 2.848970 -0.723996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8285098 0.3009712 0.2499347 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1310.7599927681 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -910.999744880 A.U. after 13 cycles Convg = 0.6161D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004181720 RMS 0.000899533 Step number 6 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00252 0.00363 0.00455 0.01142 0.01312 Eigenvalues --- 0.01368 0.01410 0.02011 0.02483 0.02615 Eigenvalues --- 0.02672 0.02677 0.02736 0.02801 0.02848 Eigenvalues --- 0.02954 0.03479 0.03721 0.04190 0.04996 Eigenvalues --- 0.05229 0.05317 0.05424 0.05599 0.05927 Eigenvalues --- 0.06076 0.06183 0.06711 0.07692 0.08393 Eigenvalues --- 0.10113 0.11001 0.13157 0.13603 0.15964 Eigenvalues --- 0.15995 0.15999 0.16000 0.16005 0.16204 Eigenvalues --- 0.16510 0.18171 0.19404 0.21209 0.22122 Eigenvalues --- 0.22412 0.23788 0.24677 0.24915 0.25541 Eigenvalues --- 0.26202 0.27441 0.27848 0.28389 0.29107 Eigenvalues --- 0.33712 0.34267 0.34400 0.34560 0.34656 Eigenvalues --- 0.34662 0.38024 0.38660 0.41155 0.41713 Eigenvalues --- 0.42011 0.42442 0.48372 0.49204 0.50737 Eigenvalues --- 0.51196 0.51336 0.51370 0.51622 0.55897 Eigenvalues --- 0.57097 0.60997 0.62032 0.72453 0.94112 Eigenvalues --- 1.014071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.562 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99806 0.02563 -0.02369 Cosine: 0.982 > 0.840 Length: 1.016 GDIIS step was calculated using 3 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04349184 RMS(Int)= 0.00081155 Iteration 2 RMS(Cart)= 0.00142812 RMS(Int)= 0.00018580 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00018580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05118 -0.00260 0.00051 -0.00067 -0.00016 2.05102 R2 2.05560 -0.00247 0.00049 -0.00027 0.00022 2.05583 R3 2.08046 -0.00007 0.00004 0.00020 0.00025 2.08071 R4 2.06795 0.00065 0.00000 -0.00159 -0.00159 2.06637 R5 2.07760 -0.00030 0.00004 -0.00104 -0.00100 2.07660 R6 2.07391 0.00021 -0.00004 0.00050 0.00046 2.07437 R7 2.07668 -0.00067 0.00003 -0.00207 -0.00204 2.07464 R8 2.08844 -0.00027 0.00008 0.00002 0.00010 2.08853 R9 1.92276 -0.00282 0.00043 -0.00093 -0.00050 1.92225 R10 1.83230 0.00029 -0.00005 0.00015 0.00010 1.83240 R11 1.83004 0.00062 -0.00006 0.00064 0.00058 1.83062 R12 1.82969 0.00028 -0.00006 0.00010 0.00003 1.82973 R13 2.54895 0.00001 -0.00008 -0.00004 -0.00012 2.54883 R14 2.75673 -0.00270 0.00061 -0.00036 0.00024 2.75698 R15 2.61784 -0.00240 0.00019 -0.00329 -0.00309 2.61474 R16 2.66809 -0.00054 0.00068 0.00565 0.00633 2.67442 R17 2.30496 -0.00073 -0.00024 -0.00237 -0.00261 2.30234 R18 2.62502 -0.00418 0.00034 -0.00491 -0.00457 2.62044 R19 2.66044 -0.00290 0.00036 -0.00098 -0.00061 2.65983 R20 2.30397 0.00156 -0.00015 0.00227 0.00212 2.30609 R21 2.91456 0.00063 0.00012 0.00174 0.00196 2.91652 R22 2.93228 -0.00129 0.00004 -0.00662 -0.00674 2.92554 R23 2.68527 -0.00032 -0.00010 -0.00109 -0.00119 2.68407 R24 2.90684 -0.00014 -0.00001 0.00277 0.00297 2.90981 R25 2.66095 0.00091 -0.00023 0.00262 0.00239 2.66334 R26 2.87677 0.00063 -0.00011 0.00219 0.00208 2.87885 R27 2.71707 0.00034 -0.00005 0.00288 0.00264 2.71971 R28 2.77706 -0.00106 0.00028 0.00294 0.00322 2.78028 R29 2.65513 0.00066 -0.00033 0.00325 0.00294 2.65807 R30 2.68183 -0.00021 -0.00009 0.00030 0.00020 2.68203 A1 2.12210 0.00009 0.00008 -0.00020 -0.00009 2.12201 A2 2.06408 0.00064 -0.00028 0.00018 -0.00007 2.06401 A3 2.09689 -0.00072 0.00020 0.00018 0.00027 2.09715 A4 2.13450 -0.00097 0.00050 -0.00272 -0.00218 2.13232 A5 1.98773 0.00122 -0.00054 0.00067 0.00016 1.98789 A6 2.16096 -0.00025 0.00004 0.00206 0.00202 2.16297 A7 1.95736 0.00098 -0.00053 -0.00084 -0.00148 1.95588 A8 2.22029 -0.00061 0.00049 0.00188 0.00242 2.22271 A9 2.10549 -0.00036 0.00004 -0.00100 -0.00090 2.10459 A10 1.97878 0.00179 -0.00045 0.00471 0.00387 1.98265 A11 2.13619 -0.00056 0.00057 0.00006 0.00036 2.13656 A12 2.16781 -0.00118 -0.00013 -0.00354 -0.00394 2.16387 A13 1.94498 -0.00012 0.00002 -0.00058 -0.00033 1.94465 A14 1.93963 -0.00003 -0.00031 0.00129 0.00117 1.94080 A15 1.93207 -0.00004 0.00032 0.00091 0.00110 1.93317 A16 1.79666 0.00064 0.00011 0.00013 -0.00038 1.79627 A17 1.87690 -0.00028 -0.00028 -0.00266 -0.00278 1.87412 A18 1.96885 -0.00014 0.00011 0.00067 0.00093 1.96978 A19 1.89184 0.00048 -0.00013 0.00325 0.00318 1.89502 A20 1.90529 0.00052 -0.00010 0.01550 0.01546 1.92075 A21 1.96553 -0.00063 0.00045 -0.00532 -0.00494 1.96059 A22 1.77784 -0.00018 -0.00002 -0.00323 -0.00367 1.77417 A23 2.03331 -0.00050 0.00025 -0.00462 -0.00428 2.02902 A24 1.87788 0.00043 -0.00052 -0.00374 -0.00410 1.87378 A25 1.89577 0.00096 -0.00018 0.00850 0.00843 1.90419 A26 1.89471 -0.00021 0.00013 -0.00217 -0.00220 1.89250 A27 1.88820 -0.00037 0.00002 -0.00637 -0.00614 1.88206 A28 2.00648 -0.00098 0.00007 -0.00398 -0.00361 2.00287 A29 1.86871 -0.00045 -0.00000 -0.00625 -0.00695 1.86176 A30 1.90686 0.00107 -0.00003 0.00995 0.01018 1.91704 A31 1.87788 0.00061 -0.00004 -0.01443 -0.01446 1.86342 A32 1.83722 0.00091 -0.00033 0.00061 0.00022 1.83744 A33 1.95341 -0.00114 0.00073 -0.00242 -0.00162 1.95180 A34 2.02892 -0.00250 0.00008 0.00431 0.00459 2.03351 A35 1.87389 -0.00046 0.00059 0.00419 0.00432 1.87821 A36 1.89419 0.00249 -0.00099 0.00720 0.00634 1.90053 A37 1.89491 0.00003 0.00000 0.00099 0.00099 1.89589 A38 1.89025 0.00077 -0.00011 0.00436 0.00425 1.89450 A39 1.95787 -0.00056 0.00033 -0.00101 -0.00068 1.95718 A40 1.90091 -0.00011 -0.00015 -0.00104 -0.00119 1.89973 A41 1.94303 -0.00027 0.00017 -0.00180 -0.00164 1.94140 A42 1.87545 0.00018 -0.00026 -0.00135 -0.00162 1.87383 A43 2.02663 0.00042 -0.00017 -0.00145 -0.00157 2.02506 A44 1.99573 0.00106 -0.00030 0.00263 0.00237 1.99810 A45 2.25943 -0.00148 0.00046 -0.00110 -0.00074 2.25869 A46 2.10809 -0.00020 0.00018 -0.00020 -0.00049 2.10760 A47 2.08600 0.00068 0.00068 0.00071 0.00103 2.08703 A48 2.08801 -0.00045 -0.00092 0.00182 0.00055 2.08856 A49 1.92898 0.00049 0.00025 0.00517 0.00401 1.93299 A50 1.88374 -0.00053 0.00023 -0.00128 -0.00105 1.88269 A51 1.89985 -0.00057 0.00034 -0.00165 -0.00131 1.89855 A52 1.88809 -0.00085 0.00023 -0.00263 -0.00239 1.88570 D1 -0.00112 -0.00006 -0.00005 -0.00406 -0.00413 -0.00524 D2 -3.14060 -0.00013 0.00014 -0.01108 -0.01093 3.13166 D3 3.12414 0.00033 -0.00018 0.00732 0.00709 3.13123 D4 -0.01534 0.00025 0.00001 0.00029 0.00029 -0.01505 D5 -3.13172 0.00002 0.00027 -0.00745 -0.00717 -3.13889 D6 0.02032 -0.00042 0.00017 -0.01207 -0.01190 0.00842 D7 0.02567 -0.00035 0.00040 -0.01845 -0.01802 0.00765 D8 -3.10547 -0.00078 0.00030 -0.02307 -0.02275 -3.12822 D9 3.08862 0.00056 -0.00076 0.03401 0.03323 3.12185 D10 -0.00248 -0.00001 -0.00001 -0.01969 -0.01974 -0.02222 D11 -0.05493 0.00063 -0.00093 0.04051 0.03953 -0.01540 D12 3.13716 0.00006 -0.00018 -0.01320 -0.01344 3.12372 D13 3.11721 -0.00034 -0.00049 -0.00093 -0.00143 3.11578 D14 0.03601 -0.00046 0.00008 -0.00278 -0.00268 0.03333 D15 -0.03405 0.00005 -0.00040 0.00337 0.00296 -0.03109 D16 -3.11525 -0.00006 0.00017 0.00152 0.00171 -3.11354 D17 3.10198 0.00104 -0.00033 0.03727 0.03698 3.13896 D18 -0.09913 0.00113 -0.00089 0.03899 0.03811 -0.06102 D19 -0.01030 -0.00077 -0.00059 -0.00715 -0.00779 -0.01809 D20 3.07177 -0.00068 -0.00116 -0.00543 -0.00666 3.06511 D21 0.10303 -0.00109 0.00126 -0.05564 -0.05440 0.04863 D22 -3.08911 -0.00049 0.00058 -0.00191 -0.00138 -3.09049 D23 -3.06849 0.00077 0.00153 -0.01021 -0.00874 -3.07723 D24 0.02255 0.00138 0.00084 0.04352 0.04429 0.06684 D25 -0.58756 0.00023 0.00043 -0.00696 -0.00651 -0.59407 D26 -2.59552 -0.00046 0.00061 -0.02412 -0.02341 -2.61893 D27 1.65025 -0.00063 0.00114 -0.01517 -0.01396 1.63629 D28 1.49264 0.00051 0.00014 -0.00564 -0.00551 1.48713 D29 -0.51532 -0.00018 0.00032 -0.02280 -0.02241 -0.53773 D30 -2.55274 -0.00035 0.00085 -0.01385 -0.01296 -2.56570 D31 -2.70797 0.00054 0.00020 -0.00599 -0.00585 -2.71382 D32 1.56726 -0.00015 0.00038 -0.02315 -0.02276 1.54450 D33 -0.47016 -0.00032 0.00091 -0.01420 -0.01331 -0.48346 D34 -1.82468 0.00012 0.00078 0.05290 0.05354 -1.77114 D35 0.30153 -0.00010 0.00085 0.05378 0.05457 0.35610 D36 2.42322 0.00030 0.00086 0.05933 0.06016 2.48338 D37 2.37458 -0.00009 0.00084 0.05288 0.05359 2.42817 D38 -1.78238 -0.00031 0.00091 0.05377 0.05461 -1.72777 D39 0.33930 0.00009 0.00091 0.05932 0.06020 0.39950 D40 0.35703 -0.00007 0.00105 0.05564 0.05665 0.41368 D41 2.48325 -0.00028 0.00112 0.05652 0.05768 2.54092 D42 -1.67825 0.00011 0.00113 0.06207 0.06327 -1.61499 D43 1.08262 0.00005 0.00027 0.00243 0.00269 1.08531 D44 -3.07210 -0.00030 0.00031 0.00056 0.00117 -3.07094 D45 -1.10320 0.00023 0.00035 -0.00051 -0.00045 -1.10365 D46 2.72274 0.00026 -0.00232 -0.02323 -0.02545 2.69729 D47 0.66907 0.00020 -0.00193 -0.01623 -0.01811 0.65095 D48 -1.45498 -0.00100 -0.00115 -0.03173 -0.03293 -1.48791 D49 -1.56240 0.00092 -0.00252 -0.01507 -0.01756 -1.57996 D50 2.66711 0.00087 -0.00213 -0.00807 -0.01022 2.65689 D51 0.54306 -0.00034 -0.00135 -0.02357 -0.02504 0.51802 D52 0.58469 0.00045 -0.00250 -0.02372 -0.02616 0.55852 D53 -1.46899 0.00040 -0.00210 -0.01672 -0.01882 -1.48781 D54 2.69015 -0.00081 -0.00133 -0.03223 -0.03364 2.65651 D55 1.24511 0.00020 0.00133 0.04628 0.04763 1.29274 D56 -0.95635 0.00054 0.00089 0.05062 0.05137 -0.90498 D57 -2.93765 0.00075 0.00114 0.05982 0.06109 -2.87656 D58 -2.96369 0.00033 0.00159 0.00563 0.00719 -2.95650 D59 1.26175 -0.00008 0.00173 0.00257 0.00428 1.26603 D60 -0.84511 0.00020 0.00177 0.00612 0.00786 -0.83726 D61 1.19270 -0.00009 0.00168 -0.00104 0.00040 1.19310 D62 -0.86504 -0.00050 0.00183 -0.00409 -0.00251 -0.86755 D63 -2.97191 -0.00022 0.00186 -0.00055 0.00106 -2.97084 D64 -0.90813 0.00036 0.00167 0.00235 0.00428 -0.90384 D65 -2.96587 -0.00004 0.00181 -0.00071 0.00137 -2.96449 D66 1.21045 0.00023 0.00184 0.00284 0.00495 1.21540 D67 -2.04097 -0.00082 -0.00165 -0.08003 -0.08162 -2.12259 D68 -0.00070 -0.00012 -0.00186 -0.07662 -0.07850 -0.07920 D69 2.18257 -0.00096 -0.00180 -0.07934 -0.08112 2.10145 D70 -0.00729 0.00092 0.00632 0.06928 0.07564 0.06835 D71 -3.09897 0.00034 0.00701 0.01626 0.02329 -3.07568 D72 2.06865 0.00087 0.00609 0.05407 0.06027 2.12893 D73 -1.02303 0.00030 0.00678 0.00104 0.00792 -1.01511 D74 -2.10126 0.00049 0.00619 0.06812 0.07418 -2.02707 D75 1.09024 -0.00009 0.00689 0.01510 0.02183 1.11207 D76 1.71037 -0.00006 0.00261 0.04616 0.04882 1.75919 D77 -0.34661 0.00012 0.00195 0.06250 0.06465 -0.28196 D78 -2.55286 0.00191 0.00206 0.04990 0.05203 -2.50083 D79 -0.86599 0.00087 0.00135 0.05071 0.05206 -0.81394 D80 1.26146 0.00032 0.00170 0.04997 0.05166 1.31312 D81 -2.94165 0.00014 0.00146 0.04682 0.04828 -2.89337 Item Value Threshold Converged? Maximum Force 0.004182 0.002500 NO RMS Force 0.000900 0.001667 YES Maximum Displacement 0.266654 0.010000 NO RMS Displacement 0.044011 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.496489 0.000000 3 H 7.806500 5.793854 0.000000 4 H 5.852782 4.287648 2.371885 0.000000 5 H 7.376855 5.240399 2.805983 3.871918 0.000000 6 H 4.454492 2.066736 3.896676 3.014703 3.391240 7 H 7.088175 5.671931 2.870265 2.782945 3.038422 8 H 8.508958 6.742387 2.396673 3.697698 2.547536 9 H 4.224870 4.773331 6.552126 4.460292 6.752296 10 H 8.192067 5.803069 2.338707 4.043629 2.366586 11 H 6.595862 4.661053 2.896587 2.433232 4.674718 12 H 8.300033 6.971389 4.563301 4.978559 3.453744 13 C 1.085351 2.136674 6.882235 4.883039 6.551731 14 C 2.128512 1.087896 5.707220 3.906599 5.326025 15 C 2.192229 3.441406 7.153282 5.002768 7.019731 16 C 3.943021 3.366119 4.754962 2.734459 4.883605 17 C 6.948174 4.815540 1.101062 2.157061 2.172034 18 C 5.685395 3.743030 2.198981 1.093476 3.283048 19 C 6.775948 4.768849 2.200426 2.845651 1.098889 20 C 4.595908 2.566579 3.330981 2.172847 3.072249 21 C 7.532320 5.853706 2.642693 3.287689 2.141728 22 N 3.378470 3.756915 6.124345 4.002060 6.179715 23 N 3.395490 2.077891 4.509397 2.692436 4.334329 24 O 2.712021 4.519523 8.296567 6.101632 8.184538 25 O 5.161868 4.394897 4.140358 2.328167 4.597277 26 O 5.420287 3.525284 3.280184 2.846343 2.060968 27 O 7.369201 5.002532 2.082910 3.291234 2.520254 28 O 5.673615 3.704351 3.068755 2.086452 4.337045 29 O 7.860130 6.318971 3.983529 4.531300 2.509015 6 7 8 9 10 6 H 0.000000 7 H 4.325160 0.000000 8 H 5.012244 1.789369 0.000000 9 H 5.292889 4.762503 6.539521 0.000000 10 H 3.749350 4.484776 3.682786 8.003548 0.000000 11 H 3.266964 4.894121 5.154532 6.472360 3.541583 12 H 5.716897 2.268302 2.432588 6.039306 5.510538 13 C 3.797542 6.039444 7.507113 3.307694 7.453906 14 C 2.448962 5.169306 6.466232 3.689118 6.122865 15 C 4.713483 5.861680 7.515940 2.073891 8.110921 16 C 3.352493 3.389636 5.030921 2.031432 6.008308 17 C 2.849490 2.887126 2.750092 6.166363 1.950105 18 C 2.133337 3.175990 3.799994 5.059409 3.237375 19 C 2.961019 2.142442 2.151757 5.801779 2.660868 20 C 1.097709 3.312221 4.220454 4.508035 3.791114 21 C 4.273605 1.097852 1.105205 5.670494 3.798982 22 N 4.390420 4.599076 6.315840 1.017213 7.358564 23 N 2.054426 3.812632 5.154142 3.245553 5.255894 24 O 5.920335 6.861183 8.570434 2.485334 9.323610 25 O 3.879043 2.449160 4.164260 2.464675 5.753164 26 O 2.081287 2.597562 3.365408 4.851423 3.625898 27 O 2.965626 4.241768 3.820833 7.292674 0.969663 28 O 2.387640 4.571280 5.073270 5.771497 3.626169 29 O 4.937750 2.096179 2.090937 6.056497 4.660867 11 12 13 14 15 11 H 0.000000 12 H 6.913185 0.000000 13 C 5.889032 7.320616 0.000000 14 C 4.784551 6.530924 1.348785 0.000000 15 C 6.452320 7.119254 1.458930 2.434107 0.000000 16 C 4.719163 4.975231 2.857792 2.426428 2.533336 17 C 2.639627 4.510019 6.071835 4.827802 6.499370 18 C 1.950329 5.146757 4.804353 3.630077 5.228283 19 C 4.041652 3.206587 5.869486 4.683523 6.210233 20 C 3.218397 4.870596 3.734747 2.467552 4.326740 21 C 5.009440 1.950153 6.535643 5.530470 6.550006 22 N 5.839699 5.956828 2.383811 2.672131 1.415240 23 N 4.081529 5.343796 2.411869 1.383662 2.856356 24 O 7.565126 8.014550 2.402014 3.581421 1.218348 25 O 4.673946 4.227984 4.076885 3.558581 3.625332 26 O 4.215879 3.647699 4.538448 3.382422 4.960998 27 O 2.666770 5.584356 6.635891 5.310861 7.314768 28 O 0.968723 6.545921 4.963974 3.826754 5.596533 29 O 6.271722 0.968250 6.911274 5.998215 6.896434 16 17 18 19 20 16 C 0.000000 17 C 4.224916 0.000000 18 C 3.125505 1.543358 0.000000 19 C 3.930155 1.548129 2.418063 0.000000 20 C 2.489094 2.390173 1.539807 2.341878 0.000000 21 C 4.129565 2.587033 3.351712 1.523421 3.422945 22 N 1.386679 5.600780 4.423230 5.270833 3.705984 23 N 1.407524 3.719017 2.560884 3.532502 1.471260 24 O 3.604823 7.685002 6.403006 7.370691 5.542438 25 O 1.220329 3.858311 3.016868 3.554187 2.831354 26 O 2.950815 2.397160 2.379136 1.439207 1.406592 27 O 5.285355 1.420351 2.389331 2.474382 3.032535 28 O 3.958200 2.508528 1.409378 3.659050 2.377474 29 O 4.716638 3.781537 4.516877 2.371832 4.181498 21 22 23 24 25 21 C 0.000000 22 N 5.392252 0.000000 23 N 4.240271 2.338082 0.000000 24 O 7.606368 2.289514 4.071549 0.000000 25 O 3.375167 2.286116 2.321713 4.572354 0.000000 26 O 2.424926 4.185407 2.341631 6.128958 2.985041 27 O 3.756321 6.611258 4.475313 8.526891 5.125957 28 O 4.723688 5.057478 3.177774 6.736645 4.093615 29 O 1.419271 5.813651 4.840247 7.883369 4.098996 26 27 28 29 26 O 0.000000 27 O 3.176051 0.000000 28 O 3.534172 2.667340 0.000000 29 O 2.884882 4.746961 5.882356 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.983182 -1.403659 -1.537029 2 1 0 1.529802 -1.834717 -1.703070 3 1 0 -3.222585 -0.471235 1.317607 4 1 0 -0.875250 -0.609829 1.628492 5 1 0 -3.134466 0.520802 -1.305681 6 1 0 -0.456111 -1.556777 -1.202771 7 1 0 -1.730307 1.956480 0.974490 8 1 0 -3.511088 1.857516 0.830037 9 1 0 3.004712 1.566154 1.304155 10 1 0 -4.151575 -1.486639 -0.573287 11 1 0 -1.668028 -2.907432 1.513852 12 1 0 -2.410893 3.732451 -0.261601 13 6 0 3.264605 -0.839761 -0.950810 14 6 0 1.939643 -1.075869 -1.039972 15 6 0 3.765595 0.197976 -0.056054 16 6 0 1.355777 0.601882 0.612845 17 6 0 -2.651616 -0.720805 0.409836 18 6 0 -1.215378 -1.169648 0.752932 19 6 0 -2.421832 0.532616 -0.469277 20 6 0 -0.440482 -0.715514 -0.497790 21 6 0 -2.561800 1.860556 0.264069 22 7 0 2.720449 0.845908 0.644487 23 7 0 0.982873 -0.395058 -0.308120 24 8 0 4.925530 0.528262 0.116668 25 8 0 0.568691 1.192650 1.334435 26 8 0 -1.096457 0.414895 -1.017766 27 8 0 -3.271066 -1.785140 -0.297886 28 8 0 -1.012443 -2.557338 0.892509 29 8 0 -2.550221 2.888213 -0.714765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8250217 0.3031701 0.2520390 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1312.2094640540 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.000460320 A.U. after 12 cycles Convg = 0.8014D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003332819 RMS 0.000799362 Step number 7 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 3.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00250 0.00259 0.00428 0.01052 0.01311 Eigenvalues --- 0.01355 0.01389 0.01911 0.02465 0.02622 Eigenvalues --- 0.02635 0.02681 0.02732 0.02800 0.02850 Eigenvalues --- 0.02991 0.03683 0.04193 0.04511 0.05093 Eigenvalues --- 0.05168 0.05351 0.05442 0.05624 0.05894 Eigenvalues --- 0.06048 0.06196 0.06711 0.07671 0.08565 Eigenvalues --- 0.10012 0.10973 0.13151 0.13572 0.15974 Eigenvalues --- 0.15985 0.15999 0.16003 0.16024 0.16070 Eigenvalues --- 0.16471 0.17743 0.18373 0.20667 0.22086 Eigenvalues --- 0.22382 0.23625 0.24690 0.24919 0.25394 Eigenvalues --- 0.26216 0.27427 0.27799 0.28125 0.29227 Eigenvalues --- 0.33743 0.34259 0.34397 0.34489 0.34568 Eigenvalues --- 0.34666 0.38032 0.38665 0.41220 0.41543 Eigenvalues --- 0.42121 0.42465 0.48369 0.49228 0.50768 Eigenvalues --- 0.51306 0.51350 0.51372 0.51623 0.55222 Eigenvalues --- 0.56798 0.61001 0.62151 0.67238 0.94045 Eigenvalues --- 1.012181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.651 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.72905 -0.72905 Cosine: 0.651 > 0.500 Length: 1.538 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05688123 RMS(Int)= 0.00179602 Iteration 2 RMS(Cart)= 0.00274127 RMS(Int)= 0.00043456 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00043454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043454 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05102 -0.00254 -0.00012 -0.00460 -0.00472 2.04630 R2 2.05583 -0.00249 0.00016 -0.00423 -0.00406 2.05176 R3 2.08071 -0.00009 0.00018 0.00003 0.00021 2.08091 R4 2.06637 0.00083 -0.00116 0.00248 0.00133 2.06770 R5 2.07660 -0.00020 -0.00073 -0.00098 -0.00171 2.07489 R6 2.07437 -0.00024 0.00034 -0.00121 -0.00087 2.07350 R7 2.07464 -0.00055 -0.00149 -0.00244 -0.00392 2.07071 R8 2.08853 -0.00025 0.00007 -0.00043 -0.00036 2.08817 R9 1.92225 -0.00261 -0.00037 -0.00403 -0.00439 1.91786 R10 1.83240 0.00024 0.00007 0.00029 0.00036 1.83276 R11 1.83062 0.00035 0.00043 0.00057 0.00100 1.83162 R12 1.82973 0.00017 0.00002 0.00004 0.00006 1.82979 R13 2.54883 0.00026 -0.00009 0.00157 0.00153 2.55036 R14 2.75698 -0.00307 0.00018 -0.00602 -0.00588 2.75110 R15 2.61474 -0.00158 -0.00226 -0.00321 -0.00537 2.60937 R16 2.67442 -0.00182 0.00461 -0.00074 0.00378 2.67820 R17 2.30234 0.00072 -0.00190 0.00137 -0.00054 2.30181 R18 2.62044 -0.00333 -0.00333 -0.00698 -0.01036 2.61009 R19 2.65983 -0.00296 -0.00044 -0.00572 -0.00611 2.65372 R20 2.30609 0.00097 0.00154 0.00238 0.00392 2.31001 R21 2.91652 0.00013 0.00143 -0.00133 0.00025 2.91678 R22 2.92554 -0.00083 -0.00491 -0.00658 -0.01190 2.91364 R23 2.68407 0.00030 -0.00087 0.00127 0.00041 2.68448 R24 2.90981 -0.00028 0.00217 -0.00086 0.00183 2.91164 R25 2.66334 0.00093 0.00174 0.00461 0.00635 2.66969 R26 2.87885 0.00041 0.00151 0.00119 0.00271 2.88156 R27 2.71971 0.00007 0.00192 0.00192 0.00342 2.72313 R28 2.78028 -0.00194 0.00234 -0.00421 -0.00187 2.77841 R29 2.65807 0.00004 0.00215 0.00177 0.00405 2.66213 R30 2.68203 0.00038 0.00015 0.00231 0.00246 2.68449 A1 2.12201 0.00010 -0.00007 -0.00093 -0.00094 2.12107 A2 2.06401 0.00066 -0.00005 0.00302 0.00302 2.06703 A3 2.09715 -0.00076 0.00019 -0.00211 -0.00207 2.09508 A4 2.13232 -0.00076 -0.00159 -0.00550 -0.00709 2.12523 A5 1.98789 0.00125 0.00012 0.00614 0.00626 1.99415 A6 2.16297 -0.00049 0.00147 -0.00062 0.00084 2.16381 A7 1.95588 0.00122 -0.00108 0.00338 0.00200 1.95788 A8 2.22271 -0.00073 0.00177 -0.00152 0.00038 2.22309 A9 2.10459 -0.00049 -0.00066 -0.00184 -0.00237 2.10222 A10 1.98265 0.00130 0.00282 0.00387 0.00634 1.98898 A11 2.13656 -0.00085 0.00026 -0.00146 -0.00136 2.13520 A12 2.16387 -0.00045 -0.00287 -0.00196 -0.00500 2.15887 A13 1.94465 0.00010 -0.00024 0.00248 0.00277 1.94743 A14 1.94080 0.00003 0.00086 0.00439 0.00575 1.94655 A15 1.93317 -0.00017 0.00080 -0.00169 -0.00122 1.93195 A16 1.79627 0.00028 -0.00028 -0.00330 -0.00515 1.79113 A17 1.87412 -0.00021 -0.00202 -0.00319 -0.00476 1.86936 A18 1.96978 -0.00000 0.00068 0.00106 0.00207 1.97185 A19 1.89502 0.00059 0.00232 0.00429 0.00668 1.90170 A20 1.92075 -0.00004 0.01127 0.00203 0.01340 1.93416 A21 1.96059 -0.00050 -0.00360 -0.00835 -0.01213 1.94846 A22 1.77417 -0.00009 -0.00267 -0.00138 -0.00491 1.76925 A23 2.02902 -0.00062 -0.00312 -0.00228 -0.00510 2.02392 A24 1.87378 0.00072 -0.00299 0.00678 0.00417 1.87795 A25 1.90419 0.00077 0.00614 0.01201 0.01841 1.92260 A26 1.89250 -0.00035 -0.00161 -0.00674 -0.00872 1.88379 A27 1.88206 -0.00022 -0.00448 -0.00815 -0.01211 1.86995 A28 2.00287 -0.00051 -0.00263 -0.00201 -0.00392 1.99895 A29 1.86176 -0.00009 -0.00507 -0.00316 -0.00987 1.85189 A30 1.91704 0.00041 0.00742 0.00773 0.01583 1.93287 A31 1.86342 0.00115 -0.01054 0.00670 -0.00375 1.85967 A32 1.83744 0.00057 0.00016 0.00265 0.00267 1.84011 A33 1.95180 -0.00131 -0.00118 -0.01655 -0.01764 1.93415 A34 2.03351 -0.00263 0.00335 -0.01368 -0.01007 2.02344 A35 1.87821 -0.00009 0.00315 0.00077 0.00299 1.88120 A36 1.90053 0.00220 0.00462 0.01849 0.02356 1.92408 A37 1.89589 0.00008 0.00072 0.00260 0.00331 1.89920 A38 1.89450 0.00056 0.00310 0.00708 0.01018 1.90468 A39 1.95718 -0.00054 -0.00050 -0.00293 -0.00343 1.95375 A40 1.89973 -0.00014 -0.00087 -0.00323 -0.00411 1.89562 A41 1.94140 -0.00027 -0.00119 -0.00308 -0.00430 1.93710 A42 1.87383 0.00035 -0.00118 -0.00027 -0.00146 1.87237 A43 2.02506 0.00039 -0.00115 0.00121 0.00018 2.02524 A44 1.99810 0.00070 0.00173 0.00298 0.00482 2.00292 A45 2.25869 -0.00109 -0.00054 -0.00367 -0.00450 2.25419 A46 2.10760 -0.00018 -0.00035 -0.00007 -0.00174 2.10586 A47 2.08703 -0.00005 0.00075 -0.00614 -0.00671 2.08032 A48 2.08856 0.00022 0.00040 0.00611 0.00516 2.09371 A49 1.93299 0.00008 0.00292 -0.00054 -0.00077 1.93222 A50 1.88269 -0.00021 -0.00077 -0.00060 -0.00137 1.88133 A51 1.89855 -0.00048 -0.00095 -0.00291 -0.00386 1.89468 A52 1.88570 -0.00037 -0.00174 -0.00130 -0.00305 1.88266 D1 -0.00524 -0.00002 -0.00301 -0.00190 -0.00489 -0.01014 D2 3.13166 0.00012 -0.00797 0.00431 -0.00364 3.12802 D3 3.13123 -0.00006 0.00517 -0.00630 -0.00113 3.13010 D4 -0.01505 0.00007 0.00021 -0.00009 0.00012 -0.01493 D5 -3.13889 -0.00010 -0.00523 -0.01174 -0.01695 3.12735 D6 0.00842 -0.00027 -0.00868 -0.01569 -0.02435 -0.01593 D7 0.00765 -0.00006 -0.01314 -0.00747 -0.02058 -0.01293 D8 -3.12822 -0.00022 -0.01659 -0.01142 -0.02798 3.12698 D9 3.12185 0.00019 0.02422 0.02096 0.04502 -3.11632 D10 -0.02222 -0.00019 -0.01439 -0.02546 -0.03967 -0.06189 D11 -0.01540 0.00007 0.02882 0.01524 0.04388 0.02848 D12 3.12372 -0.00032 -0.00980 -0.03119 -0.04081 3.08291 D13 3.11578 0.00007 -0.00104 0.01210 0.01108 3.12687 D14 0.03333 -0.00011 -0.00195 0.00059 -0.00132 0.03202 D15 -0.03109 0.00022 0.00216 0.01574 0.01791 -0.01318 D16 -3.11354 0.00004 0.00125 0.00424 0.00551 -3.10803 D17 3.13896 0.00002 0.02696 0.00150 0.02851 -3.11571 D18 -0.06102 0.00019 0.02778 0.01281 0.04066 -0.02037 D19 -0.01809 0.00031 -0.00568 0.03260 0.02691 0.00883 D20 3.06511 0.00049 -0.00486 0.04391 0.03906 3.10417 D21 0.04863 -0.00013 -0.03966 -0.01995 -0.05969 -0.01106 D22 -3.09049 0.00025 -0.00100 0.02653 0.02566 -3.06483 D23 -3.07723 -0.00043 -0.00637 -0.05162 -0.05810 -3.13533 D24 0.06684 -0.00005 0.03229 -0.00514 0.02725 0.09409 D25 -0.59407 -0.00001 -0.00474 -0.02022 -0.02491 -0.61898 D26 -2.61893 -0.00015 -0.01707 -0.02353 -0.04032 -2.65925 D27 1.63629 -0.00068 -0.01018 -0.02976 -0.03979 1.59650 D28 1.48713 0.00023 -0.00401 -0.01576 -0.01979 1.46735 D29 -0.53773 0.00009 -0.01634 -0.01908 -0.03519 -0.57293 D30 -2.56570 -0.00044 -0.00945 -0.02531 -0.03466 -2.60036 D31 -2.71382 0.00027 -0.00427 -0.01757 -0.02199 -2.73581 D32 1.54450 0.00013 -0.01659 -0.02088 -0.03740 1.50710 D33 -0.48346 -0.00040 -0.00970 -0.02711 -0.03687 -0.52033 D34 -1.77114 0.00018 0.03903 0.03710 0.07579 -1.69535 D35 0.35610 -0.00005 0.03979 0.03603 0.07567 0.43177 D36 2.48338 0.00009 0.04386 0.04228 0.08611 2.56949 D37 2.42817 -0.00011 0.03907 0.03397 0.07273 2.50090 D38 -1.72777 -0.00034 0.03982 0.03290 0.07260 -1.65517 D39 0.39950 -0.00020 0.04389 0.03915 0.08305 0.48256 D40 0.41368 -0.00003 0.04130 0.03914 0.08034 0.49402 D41 2.54092 -0.00025 0.04205 0.03807 0.08022 2.62114 D42 -1.61499 -0.00011 0.04612 0.04432 0.09067 -1.52432 D43 1.08531 0.00001 0.00196 0.00401 0.00595 1.09126 D44 -3.07094 -0.00010 0.00085 0.00400 0.00558 -3.06536 D45 -1.10365 0.00011 -0.00032 -0.00130 -0.00233 -1.10597 D46 2.69729 0.00023 -0.01856 0.00201 -0.01634 2.68094 D47 0.65095 0.00025 -0.01320 0.00201 -0.01114 0.63982 D48 -1.48791 -0.00074 -0.02401 -0.01343 -0.03750 -1.52541 D49 -1.57996 0.00083 -0.01280 0.00700 -0.00585 -1.58582 D50 2.65689 0.00085 -0.00745 0.00700 -0.00064 2.65624 D51 0.51802 -0.00014 -0.01825 -0.00844 -0.02701 0.49101 D52 0.55852 0.00040 -0.01907 0.00672 -0.01228 0.54624 D53 -1.48781 0.00043 -0.01372 0.00672 -0.00708 -1.49489 D54 2.65651 -0.00056 -0.02452 -0.00872 -0.03344 2.62307 D55 1.29274 0.00040 0.03472 0.06813 0.10291 1.39565 D56 -0.90498 0.00056 0.03745 0.07161 0.10873 -0.79624 D57 -2.87656 0.00052 0.04454 0.07005 0.11486 -2.76170 D58 -2.95650 0.00036 0.00524 0.01722 0.02242 -2.93408 D59 1.26603 0.00003 0.00312 0.01192 0.01500 1.28103 D60 -0.83726 0.00023 0.00573 0.01759 0.02327 -0.81399 D61 1.19310 -0.00003 0.00029 0.00812 0.00783 1.20093 D62 -0.86755 -0.00036 -0.00183 0.00282 0.00041 -0.86714 D63 -2.97084 -0.00015 0.00077 0.00849 0.00868 -2.96216 D64 -0.90384 0.00012 0.00312 0.00786 0.01160 -0.89224 D65 -2.96449 -0.00021 0.00100 0.00256 0.00418 -2.96031 D66 1.21540 -0.00000 0.00361 0.00823 0.01245 1.22785 D67 -2.12259 -0.00056 -0.05950 -0.05486 -0.11422 -2.23681 D68 -0.07920 0.00018 -0.05723 -0.04659 -0.10387 -0.18306 D69 2.10145 -0.00024 -0.05914 -0.04634 -0.10541 1.99605 D70 0.06835 0.00029 0.05515 0.04250 0.09770 0.16605 D71 -3.07568 -0.00009 0.01698 -0.00342 0.01360 -3.06208 D72 2.12893 0.00062 0.04394 0.04493 0.08913 2.21806 D73 -1.01511 0.00025 0.00578 -0.00099 0.00503 -1.01008 D74 -2.02707 0.00038 0.05408 0.05099 0.10477 -1.92230 D75 1.11207 0.00001 0.01592 0.00507 0.02068 1.13275 D76 1.75919 0.00050 0.03559 0.03410 0.06965 1.82884 D77 -0.28196 -0.00011 0.04714 0.03477 0.08214 -0.19982 D78 -2.50083 0.00179 0.03793 0.03912 0.07690 -2.42393 D79 -0.81394 0.00073 0.03795 0.05697 0.09491 -0.71902 D80 1.31312 0.00026 0.03767 0.05602 0.09369 1.40681 D81 -2.89337 0.00014 0.03520 0.05016 0.08537 -2.80801 Item Value Threshold Converged? Maximum Force 0.003333 0.002500 NO RMS Force 0.000799 0.001667 YES Maximum Displacement 0.362868 0.010000 NO RMS Displacement 0.058029 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.487459 0.000000 3 H 7.827935 5.813682 0.000000 4 H 5.896572 4.331202 2.387820 0.000000 5 H 7.360502 5.260694 2.788618 3.871611 0.000000 6 H 4.449824 2.070768 3.893663 3.017784 3.469273 7 H 6.946182 5.570477 2.919876 2.692596 3.035952 8 H 8.407187 6.685172 2.388811 3.593273 2.543937 9 H 4.222024 4.767495 6.562120 4.449233 6.720914 10 H 8.152149 5.769770 2.339122 4.049807 2.385685 11 H 6.707993 4.740591 2.844031 2.463199 4.656503 12 H 8.074055 6.825982 4.579373 4.868137 3.440473 13 C 1.082854 2.131456 6.902983 4.919291 6.541277 14 C 2.126590 1.085746 5.720838 3.936004 5.331087 15 C 2.189318 3.433557 7.169702 5.020855 6.997782 16 C 3.935473 3.361016 4.768368 2.730993 4.871536 17 C 6.948549 4.822872 1.101173 2.162640 2.179347 18 C 5.717354 3.780468 2.201176 1.094178 3.304024 19 C 6.734328 4.749999 2.199081 2.830637 1.097985 20 C 4.585465 2.561839 3.338198 2.183942 3.108978 21 C 7.422191 5.785228 2.654049 3.205722 2.135832 22 N 3.377898 3.753261 6.135143 4.000915 6.156157 23 N 3.391092 2.077816 4.515341 2.691340 4.354704 24 O 2.710848 4.511639 8.312290 6.115052 8.159072 25 O 5.157597 4.391336 4.149183 2.305823 4.565164 26 O 5.370373 3.471420 3.294381 2.879287 2.052971 27 O 7.345110 4.982602 2.082325 3.296034 2.554137 28 O 5.758210 3.791115 3.052543 2.081609 4.383860 29 O 7.741509 6.256308 3.983146 4.469022 2.491187 6 7 8 9 10 6 H 0.000000 7 H 4.282211 0.000000 8 H 5.003081 1.789655 0.000000 9 H 5.289888 4.619350 6.402122 0.000000 10 H 3.713923 4.525479 3.760613 7.974921 0.000000 11 H 3.230234 4.838056 5.073351 6.513759 3.471210 12 H 5.680020 2.235480 2.463725 5.810312 5.564386 13 C 3.796605 5.902091 7.406834 3.305515 7.418612 14 C 2.447375 5.049218 6.384750 3.685035 6.085516 15 C 4.709808 5.714592 7.395379 2.073962 8.076026 16 C 3.351628 3.260088 4.922039 2.027761 5.982751 17 C 2.845927 2.891454 2.738975 6.152666 1.949512 18 C 2.130996 3.107778 3.733150 5.044758 3.233989 19 C 2.983692 2.149662 2.149819 5.768188 2.658855 20 C 1.097247 3.252698 4.182415 4.504772 3.759843 21 C 4.264126 1.095775 1.105014 5.552361 3.842924 22 N 4.388861 4.453478 6.189025 1.014887 7.327358 23 N 2.055267 3.708884 5.079947 3.241687 5.224280 24 O 5.916302 6.710958 8.441938 2.483883 9.288610 25 O 3.875991 2.312674 4.034326 2.462636 5.730376 26 O 2.070565 2.620967 3.375073 4.886654 3.559356 27 O 2.926111 4.251607 3.858366 7.263438 0.969853 28 O 2.387411 4.502224 5.013517 5.764493 3.625725 29 O 4.958868 2.093333 2.088910 5.942039 4.692494 11 12 13 14 15 11 H 0.000000 12 H 6.837872 0.000000 13 C 5.983207 7.107755 0.000000 14 C 4.852144 6.360410 1.349594 0.000000 15 C 6.529524 6.886775 1.455817 2.430619 0.000000 16 C 4.748331 4.796067 2.852673 2.419946 2.527513 17 C 2.594543 4.497586 6.071992 4.825175 6.492635 18 C 1.951116 5.067848 4.829637 3.650522 5.236434 19 C 4.000291 3.196332 5.834809 4.656699 6.173036 20 C 3.207963 4.797746 3.728664 2.459438 4.320218 21 C 4.945093 1.949279 6.430950 5.443781 6.433930 22 N 5.888374 5.736203 2.384465 2.670345 1.417242 23 N 4.095198 5.214269 2.410600 1.380820 2.852440 24 O 7.644526 7.768984 2.399141 3.578411 1.218065 25 O 4.685079 4.047903 4.074762 3.553319 3.623211 26 O 4.185473 3.633369 4.508231 3.349670 4.956793 27 O 2.600805 5.599492 6.611967 5.282442 7.286603 28 O 0.969250 6.476047 5.030649 3.884131 5.631968 29 O 6.219572 0.968284 6.804464 5.919735 6.779055 16 17 18 19 20 16 C 0.000000 17 C 4.216406 0.000000 18 C 3.115067 1.543491 0.000000 19 C 3.907029 1.541833 2.408284 0.000000 20 C 2.489172 2.386231 1.540774 2.344511 0.000000 21 C 4.031195 2.579676 3.294934 1.524854 3.386307 22 N 1.381198 5.589112 4.415947 5.237449 3.702539 23 N 1.404290 3.710527 2.552873 3.523011 1.470271 24 O 3.598106 7.677066 6.408089 7.332351 5.535715 25 O 1.222405 3.843142 2.992938 3.524105 2.830400 26 O 2.988847 2.384633 2.384218 1.441016 1.408738 27 O 5.258414 1.420566 2.385436 2.470906 2.999139 28 O 3.954777 2.507468 1.412741 3.660259 2.384545 29 O 4.633432 3.774117 4.479579 2.372759 4.167582 21 22 23 24 25 21 C 0.000000 22 N 5.277145 0.000000 23 N 4.170971 2.335616 0.000000 24 O 7.485862 2.289517 4.067097 0.000000 25 O 3.264492 2.282159 2.317523 4.569143 0.000000 26 O 2.440974 4.208326 2.362089 6.128339 3.037489 27 O 3.772684 6.581653 4.442451 8.498428 5.099247 28 O 4.676011 5.064273 3.179383 6.767630 4.071097 29 O 1.420570 5.704551 4.795747 7.759229 4.004772 26 27 28 29 26 O 0.000000 27 O 3.112834 0.000000 28 O 3.535820 2.668257 0.000000 29 O 2.909391 4.760467 5.858307 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.948789 -1.391631 -1.582737 2 1 0 1.505560 -1.839591 -1.714707 3 1 0 -3.273515 -0.418258 1.275135 4 1 0 -0.918881 -0.569208 1.642007 5 1 0 -3.125280 0.623015 -1.307532 6 1 0 -0.475053 -1.610595 -1.155411 7 1 0 -1.590200 1.945739 0.953206 8 1 0 -3.377335 1.931790 0.859307 9 1 0 2.995026 1.522052 1.320067 10 1 0 -4.149153 -1.427367 -0.644877 11 1 0 -1.825182 -2.855336 1.502065 12 1 0 -2.136797 3.745688 -0.254597 13 6 0 3.239591 -0.847905 -0.971203 14 6 0 1.914445 -1.094431 -1.039137 15 6 0 3.745819 0.170029 -0.061837 16 6 0 1.346205 0.568069 0.624996 17 6 0 -2.676232 -0.673260 0.385861 18 6 0 -1.255690 -1.138573 0.770451 19 6 0 -2.399774 0.568550 -0.485190 20 6 0 -0.455754 -0.741990 -0.485259 21 6 0 -2.444223 1.893287 0.268651 22 7 0 2.705745 0.809485 0.657827 23 7 0 0.968109 -0.443325 -0.272865 24 8 0 4.907398 0.490162 0.116858 25 8 0 0.556943 1.175438 1.333828 26 8 0 -1.102212 0.361133 -1.076660 27 8 0 -3.281969 -1.734815 -0.338149 28 8 0 -1.090549 -2.528667 0.960726 29 8 0 -2.412272 2.931493 -0.700435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8219514 0.3067448 0.2554713 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1315.2709839323 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.001075384 A.U. after 12 cycles Convg = 0.6416D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002296900 RMS 0.000444188 Step number 8 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 4.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00250 0.00288 0.00427 0.00935 0.01311 Eigenvalues --- 0.01331 0.01390 0.01989 0.02473 0.02621 Eigenvalues --- 0.02640 0.02683 0.02757 0.02792 0.02852 Eigenvalues --- 0.03000 0.03674 0.04206 0.04543 0.05018 Eigenvalues --- 0.05161 0.05408 0.05450 0.05651 0.05875 Eigenvalues --- 0.06016 0.06179 0.06834 0.07624 0.08541 Eigenvalues --- 0.09858 0.10971 0.13108 0.13577 0.15725 Eigenvalues --- 0.15984 0.15999 0.16003 0.16003 0.16086 Eigenvalues --- 0.16282 0.17197 0.18233 0.20804 0.22099 Eigenvalues --- 0.22399 0.23461 0.24682 0.24938 0.25387 Eigenvalues --- 0.26397 0.27504 0.27792 0.28618 0.29261 Eigenvalues --- 0.33753 0.34268 0.34397 0.34505 0.34596 Eigenvalues --- 0.34693 0.38003 0.38669 0.41205 0.41496 Eigenvalues --- 0.42069 0.42598 0.48370 0.49372 0.50700 Eigenvalues --- 0.51194 0.51340 0.51391 0.51618 0.55383 Eigenvalues --- 0.56606 0.61003 0.62417 0.65795 0.94205 Eigenvalues --- 1.012521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.379 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06825 -0.08966 0.02141 Cosine: 0.988 > 0.500 Length: 1.020 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03035679 RMS(Int)= 0.00043055 Iteration 2 RMS(Cart)= 0.00055905 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04630 -0.00086 -0.00032 -0.00278 -0.00310 2.04320 R2 2.05176 -0.00105 -0.00028 -0.00298 -0.00326 2.04850 R3 2.08091 -0.00020 0.00001 -0.00052 -0.00051 2.08041 R4 2.06770 -0.00016 0.00012 -0.00013 -0.00001 2.06769 R5 2.07489 0.00010 -0.00010 -0.00009 -0.00018 2.07471 R6 2.07350 -0.00062 -0.00007 -0.00192 -0.00199 2.07150 R7 2.07071 -0.00046 -0.00022 -0.00219 -0.00241 2.06830 R8 2.08817 -0.00010 -0.00003 -0.00038 -0.00041 2.08776 R9 1.91786 -0.00069 -0.00029 -0.00213 -0.00242 1.91544 R10 1.83276 0.00008 0.00002 0.00021 0.00023 1.83299 R11 1.83162 -0.00021 0.00006 -0.00019 -0.00013 1.83149 R12 1.82979 -0.00010 0.00000 -0.00020 -0.00020 1.82959 R13 2.55036 0.00009 0.00011 0.00088 0.00099 2.55135 R14 2.75110 -0.00164 -0.00041 -0.00481 -0.00522 2.74588 R15 2.60937 0.00096 -0.00030 0.00087 0.00057 2.60994 R16 2.67820 -0.00230 0.00012 -0.00346 -0.00334 2.67486 R17 2.30181 0.00121 0.00002 0.00174 0.00176 2.30357 R18 2.61009 -0.00021 -0.00061 -0.00261 -0.00323 2.60686 R19 2.65372 -0.00053 -0.00040 -0.00219 -0.00259 2.65113 R20 2.31001 -0.00033 0.00022 0.00087 0.00109 2.31110 R21 2.91678 -0.00046 -0.00002 -0.00172 -0.00174 2.91503 R22 2.91364 0.00041 -0.00067 -0.00021 -0.00089 2.91275 R23 2.68448 0.00080 0.00005 0.00217 0.00223 2.68671 R24 2.91164 0.00007 0.00006 -0.00083 -0.00076 2.91088 R25 2.66969 0.00001 0.00038 0.00177 0.00216 2.67185 R26 2.88156 0.00032 0.00014 0.00158 0.00172 2.88328 R27 2.72313 0.00033 0.00018 0.00216 0.00233 2.72546 R28 2.77841 -0.00010 -0.00020 -0.00061 -0.00081 2.77760 R29 2.66213 -0.00004 0.00021 0.00092 0.00114 2.66327 R30 2.68449 0.00074 0.00016 0.00242 0.00258 2.68707 A1 2.12107 -0.00000 -0.00006 -0.00050 -0.00056 2.12051 A2 2.06703 0.00018 0.00021 0.00185 0.00206 2.06909 A3 2.09508 -0.00018 -0.00015 -0.00134 -0.00150 2.09359 A4 2.12523 -0.00023 -0.00044 -0.00368 -0.00412 2.12111 A5 1.99415 0.00027 0.00042 0.00271 0.00313 1.99728 A6 2.16381 -0.00003 0.00001 0.00096 0.00097 2.16478 A7 1.95788 0.00072 0.00017 0.00239 0.00254 1.96041 A8 2.22309 -0.00039 -0.00003 -0.00141 -0.00143 2.22166 A9 2.10222 -0.00033 -0.00014 -0.00098 -0.00111 2.10110 A10 1.98898 0.00045 0.00035 0.00320 0.00353 1.99252 A11 2.13520 -0.00134 -0.00010 -0.00558 -0.00567 2.12952 A12 2.15887 0.00090 -0.00026 0.00226 0.00201 2.16088 A13 1.94743 0.00029 0.00020 0.00255 0.00275 1.95018 A14 1.94655 -0.00007 0.00037 0.00187 0.00224 1.94879 A15 1.93195 -0.00013 -0.00011 -0.00346 -0.00357 1.92838 A16 1.79113 0.00007 -0.00034 0.00187 0.00150 1.79262 A17 1.86936 -0.00019 -0.00027 -0.00164 -0.00189 1.86747 A18 1.97185 0.00006 0.00012 -0.00081 -0.00069 1.97117 A19 1.90170 0.00006 0.00039 -0.00011 0.00028 1.90198 A20 1.93416 -0.00046 0.00058 -0.00444 -0.00385 1.93031 A21 1.94846 0.00009 -0.00072 -0.00249 -0.00321 1.94525 A22 1.76925 0.00037 -0.00026 0.00199 0.00173 1.77098 A23 2.02392 -0.00035 -0.00026 -0.00081 -0.00108 2.02284 A24 1.87795 0.00029 0.00037 0.00609 0.00646 1.88441 A25 1.92260 0.00007 0.00108 0.00317 0.00425 1.92686 A26 1.88379 -0.00051 -0.00055 -0.00797 -0.00852 1.87527 A27 1.86995 0.00017 -0.00069 -0.00459 -0.00526 1.86469 A28 1.99895 0.00052 -0.00019 0.00223 0.00203 2.00099 A29 1.85189 -0.00025 -0.00052 0.00072 0.00014 1.85203 A30 1.93287 -0.00001 0.00086 0.00625 0.00712 1.93999 A31 1.85967 0.00059 0.00005 0.00627 0.00631 1.86598 A32 1.84011 -0.00067 0.00018 -0.00644 -0.00623 1.83388 A33 1.93415 -0.00043 -0.00117 -0.01213 -0.01327 1.92088 A34 2.02344 0.00043 -0.00079 0.00165 0.00084 2.02428 A35 1.88120 -0.00025 0.00011 -0.00122 -0.00115 1.88005 A36 1.92408 0.00029 0.00147 0.01062 0.01210 1.93618 A37 1.89920 0.00002 0.00021 0.00091 0.00111 1.90032 A38 1.90468 -0.00000 0.00060 0.00287 0.00347 1.90815 A39 1.95375 -0.00019 -0.00022 -0.00211 -0.00234 1.95141 A40 1.89562 0.00012 -0.00026 0.00014 -0.00012 1.89550 A41 1.93710 -0.00024 -0.00026 -0.00258 -0.00284 1.93426 A42 1.87237 0.00031 -0.00007 0.00091 0.00085 1.87321 A43 2.02524 -0.00001 0.00005 0.00044 0.00048 2.02571 A44 2.00292 0.00004 0.00028 0.00174 0.00201 2.00493 A45 2.25419 -0.00002 -0.00029 -0.00178 -0.00211 2.25208 A46 2.10586 -0.00094 -0.00011 -0.00347 -0.00367 2.10219 A47 2.08032 -0.00083 -0.00048 -0.00692 -0.00748 2.07283 A48 2.09371 0.00177 0.00034 0.00920 0.00944 2.10315 A49 1.93222 0.00026 -0.00014 0.00042 0.00025 1.93247 A50 1.88133 0.00019 -0.00007 0.00062 0.00055 1.88188 A51 1.89468 -0.00023 -0.00024 -0.00238 -0.00261 1.89207 A52 1.88266 0.00017 -0.00016 0.00010 -0.00005 1.88260 D1 -0.01014 0.00018 -0.00025 0.00570 0.00547 -0.00467 D2 3.12802 0.00010 -0.00001 0.00196 0.00194 3.12996 D3 3.13010 0.00014 -0.00023 0.00673 0.00651 3.13661 D4 -0.01493 0.00005 0.00000 0.00298 0.00299 -0.01194 D5 3.12735 -0.00004 -0.00100 -0.00427 -0.00527 3.12207 D6 -0.01593 0.00019 -0.00141 0.00096 -0.00044 -0.01637 D7 -0.01293 0.00001 -0.00102 -0.00526 -0.00628 -0.01922 D8 3.12698 0.00023 -0.00142 -0.00003 -0.00145 3.12553 D9 -3.11632 -0.00018 0.00236 0.00529 0.00759 -3.10873 D10 -0.06189 -0.00002 -0.00229 -0.00989 -0.01209 -0.07398 D11 0.02848 -0.00010 0.00215 0.00879 0.01090 0.03938 D12 3.08291 0.00006 -0.00250 -0.00639 -0.00877 3.07414 D13 3.12687 0.00018 0.00079 0.00704 0.00785 3.13472 D14 0.03202 -0.00005 -0.00003 -0.00437 -0.00439 0.02763 D15 -0.01318 -0.00002 0.00116 0.00222 0.00340 -0.00978 D16 -3.10803 -0.00025 0.00034 -0.00919 -0.00884 -3.11687 D17 -3.11571 -0.00020 0.00115 0.00383 0.00500 -3.11071 D18 -0.02037 0.00003 0.00196 0.01509 0.01708 -0.00328 D19 0.00883 -0.00008 0.00200 -0.00374 -0.00170 0.00713 D20 3.10417 0.00015 0.00281 0.00752 0.01039 3.11455 D21 -0.01106 0.00005 -0.00291 -0.01649 -0.01940 -0.03047 D22 -3.06483 0.00002 0.00178 -0.00039 0.00147 -3.06336 D23 -3.13533 -0.00004 -0.00378 -0.00871 -0.01249 3.13537 D24 0.09409 -0.00008 0.00091 0.00739 0.00839 0.10248 D25 -0.61898 -0.00021 -0.00156 -0.00364 -0.00520 -0.62418 D26 -2.65925 0.00010 -0.00225 0.00045 -0.00180 -2.66105 D27 1.59650 -0.00031 -0.00242 -0.00779 -0.01020 1.58629 D28 1.46735 -0.00012 -0.00123 0.00088 -0.00035 1.46700 D29 -0.57293 0.00020 -0.00192 0.00497 0.00305 -0.56987 D30 -2.60036 -0.00022 -0.00209 -0.00327 -0.00535 -2.60571 D31 -2.73581 -0.00010 -0.00138 0.00016 -0.00122 -2.73703 D32 1.50710 0.00021 -0.00207 0.00424 0.00218 1.50928 D33 -0.52033 -0.00020 -0.00223 -0.00399 -0.00622 -0.52655 D34 -1.69535 0.00009 0.00403 -0.00961 -0.00559 -1.70094 D35 0.43177 -0.00015 0.00400 -0.01605 -0.01206 0.41971 D36 2.56949 -0.00001 0.00459 -0.00619 -0.00160 2.56789 D37 2.50090 -0.00025 0.00382 -0.01461 -0.01080 2.49010 D38 -1.65517 -0.00050 0.00379 -0.02105 -0.01726 -1.67243 D39 0.48256 -0.00036 0.00438 -0.01119 -0.00680 0.47575 D40 0.49402 -0.00010 0.00427 -0.01340 -0.00913 0.48490 D41 2.62114 -0.00034 0.00424 -0.01983 -0.01559 2.60555 D42 -1.52432 -0.00020 0.00483 -0.00997 -0.00513 -1.52945 D43 1.09126 -0.00006 0.00035 0.00361 0.00395 1.09521 D44 -3.06536 0.00010 0.00036 0.00362 0.00399 -3.06136 D45 -1.10597 0.00010 -0.00015 0.00450 0.00434 -1.10164 D46 2.68094 0.00011 -0.00057 0.01437 0.01380 2.69475 D47 0.63982 0.00028 -0.00037 0.01712 0.01674 0.65655 D48 -1.52541 -0.00021 -0.00185 0.00286 0.00101 -1.52440 D49 -1.58582 0.00018 -0.00002 0.01348 0.01345 -1.57237 D50 2.65624 0.00036 0.00017 0.01623 0.01639 2.67263 D51 0.49101 -0.00014 -0.00131 0.00198 0.00066 0.49167 D52 0.54624 0.00009 -0.00028 0.01622 0.01595 0.56219 D53 -1.49489 0.00026 -0.00008 0.01896 0.01888 -1.47600 D54 2.62307 -0.00023 -0.00156 0.00471 0.00316 2.62623 D55 1.39565 0.00063 0.00600 0.06534 0.07135 1.46700 D56 -0.79624 0.00076 0.00632 0.06837 0.07468 -0.72156 D57 -2.76170 0.00031 0.00653 0.06232 0.06885 -2.69285 D58 -2.93408 0.00005 0.00138 -0.01282 -0.01144 -2.94552 D59 1.28103 -0.00004 0.00093 -0.01564 -0.01470 1.26633 D60 -0.81399 0.00000 0.00142 -0.01316 -0.01174 -0.82572 D61 1.20093 -0.00001 0.00053 -0.01242 -0.01189 1.18904 D62 -0.86714 -0.00010 0.00008 -0.01524 -0.01516 -0.88230 D63 -2.96216 -0.00006 0.00057 -0.01276 -0.01220 -2.97436 D64 -0.89224 -0.00005 0.00070 -0.01957 -0.01887 -0.91111 D65 -2.96031 -0.00014 0.00026 -0.02239 -0.02214 -2.98245 D66 1.22785 -0.00010 0.00074 -0.01992 -0.01917 1.20868 D67 -2.23681 0.00021 -0.00605 0.01123 0.00518 -2.23162 D68 -0.18306 0.00026 -0.00541 0.01301 0.00760 -0.17546 D69 1.99605 0.00073 -0.00546 0.02008 0.01464 2.01068 D70 0.16605 -0.00029 0.00505 0.01917 0.02423 0.19028 D71 -3.06208 -0.00027 0.00043 0.00346 0.00388 -3.05821 D72 2.21806 0.00023 0.00479 0.02346 0.02825 2.24631 D73 -1.01008 0.00025 0.00017 0.00775 0.00790 -1.00218 D74 -1.92230 0.00046 0.00556 0.03173 0.03732 -1.88498 D75 1.13275 0.00048 0.00094 0.01602 0.01697 1.14972 D76 1.82884 0.00037 0.00371 -0.00899 -0.00525 1.82359 D77 -0.19982 0.00004 0.00422 -0.00919 -0.00497 -0.20479 D78 -2.42393 -0.00053 0.00413 -0.01771 -0.01361 -2.43754 D79 -0.71902 0.00040 0.00536 0.04053 0.04589 -0.67313 D80 1.40681 0.00012 0.00529 0.03839 0.04368 1.45048 D81 -2.80801 0.00032 0.00479 0.03766 0.04246 -2.76555 Item Value Threshold Converged? Maximum Force 0.002297 0.002500 YES RMS Force 0.000444 0.001667 YES Maximum Displacement 0.116823 0.010000 NO RMS Displacement 0.030238 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.481887 0.000000 3 H 7.834937 5.811516 0.000000 4 H 5.919220 4.346898 2.391052 0.000000 5 H 7.330547 5.222178 2.794587 3.872155 0.000000 6 H 4.432959 2.058065 3.892328 3.020418 3.450313 7 H 7.001961 5.603845 2.910174 2.713853 3.033416 8 H 8.435070 6.690411 2.403611 3.630339 2.531461 9 H 4.217718 4.763113 6.594963 4.457125 6.765923 10 H 8.130164 5.745318 2.338988 4.050363 2.386885 11 H 6.733592 4.753868 2.824439 2.486689 4.621019 12 H 8.050710 6.788136 4.588191 4.865718 3.439369 13 C 1.081213 2.128064 6.914621 4.939893 6.527009 14 C 2.125353 1.084021 5.725105 3.950322 5.310835 15 C 2.186801 3.427556 7.188467 5.036232 7.006085 16 C 3.930585 3.358080 4.794870 2.736214 4.907083 17 C 6.945660 4.814496 1.100904 2.162030 2.181958 18 C 5.726947 3.788619 2.202128 1.094173 3.302886 19 C 6.724268 4.730219 2.200067 2.831132 1.097889 20 C 4.578426 2.556077 3.339871 2.180802 3.105647 21 C 7.441771 5.786263 2.656199 3.223566 2.130185 22 N 3.374975 3.750070 6.161383 4.010382 6.188054 23 N 3.390476 2.078764 4.523147 2.692960 4.360748 24 O 2.708478 4.505928 8.335285 6.133407 8.170800 25 O 5.153284 4.392055 4.189414 2.302867 4.629100 26 O 5.352879 3.448281 3.295619 2.875109 2.050080 27 O 7.329488 4.966256 2.080629 3.295497 2.555521 28 O 5.776407 3.817562 3.049215 2.080380 4.384430 29 O 7.734883 6.233888 3.991455 4.477920 2.490527 6 7 8 9 10 6 H 0.000000 7 H 4.303744 0.000000 8 H 5.007801 1.789155 0.000000 9 H 5.284196 4.729062 6.508064 0.000000 10 H 3.706203 4.517924 3.746796 7.997350 0.000000 11 H 3.220003 4.851490 5.080750 6.529018 3.417314 12 H 5.655587 2.221584 2.479198 5.886809 5.566241 13 C 3.783434 5.966333 7.447166 3.302263 7.406866 14 C 2.433836 5.099124 6.410720 3.682044 6.070744 15 C 4.696634 5.798616 7.462310 2.071662 8.075235 16 C 3.349262 3.354823 5.004951 2.026497 6.002339 17 C 2.842879 2.890742 2.747830 6.176552 1.951008 18 C 2.134674 3.127704 3.758233 5.049554 3.232906 19 C 2.974002 2.152059 2.150367 5.814730 2.657426 20 C 1.096192 3.282658 4.201732 4.508422 3.760099 21 C 4.266390 1.094499 1.104796 5.643686 3.835348 22 N 4.382420 4.552213 6.276351 1.013609 7.341879 23 N 2.049415 3.767947 5.122679 3.240665 5.224654 24 O 5.903554 6.800804 8.517298 2.481441 9.289811 25 O 3.883169 2.430688 4.147087 2.456968 5.770878 26 O 2.060975 2.640816 3.382361 4.917033 3.561604 27 O 2.922880 4.251761 3.855470 7.276933 0.969977 28 O 2.406445 4.521703 5.035024 5.747595 3.624344 29 O 4.948336 2.091923 2.087936 6.031211 4.692192 11 12 13 14 15 11 H 0.000000 12 H 6.828297 0.000000 13 C 6.005693 7.100293 0.000000 14 C 4.865918 6.342175 1.350117 0.000000 15 C 6.547861 6.911946 1.453056 2.427598 0.000000 16 C 4.759749 4.840789 2.849454 2.416479 2.523108 17 C 2.566135 4.497167 6.074820 4.822764 6.502002 18 C 1.950331 5.063527 4.839286 3.656747 5.242057 19 C 3.975963 3.192324 5.836171 4.650992 6.191613 20 C 3.199876 4.784947 3.725227 2.453915 4.317509 21 C 4.942633 1.950370 6.462701 5.463373 6.489783 22 N 5.902606 5.788455 2.382730 2.668575 1.415475 23 N 4.097077 5.219427 2.411952 1.381122 2.850928 24 O 7.667306 7.802595 2.396596 3.576291 1.218998 25 O 4.697926 4.123481 4.072087 3.552007 3.617434 26 O 4.168362 3.615506 4.501453 3.338062 4.964384 27 O 2.545743 5.599377 6.603414 5.271543 7.283871 28 O 0.969181 6.473018 5.042831 3.897432 5.628116 29 O 6.210128 0.968179 6.814550 5.918926 6.820777 16 17 18 19 20 16 C 0.000000 17 C 4.237475 0.000000 18 C 3.120413 1.542569 0.000000 19 C 3.946560 1.541362 2.408640 0.000000 20 C 2.494372 2.386895 1.540373 2.346225 0.000000 21 C 4.105089 2.581729 3.308535 1.525764 3.401105 22 N 1.379491 5.607605 4.420954 5.274069 3.705399 23 N 1.402917 3.714860 2.552841 3.536191 1.469844 24 O 3.594684 7.689262 6.415646 7.354405 5.534105 25 O 1.222981 3.879215 3.000961 3.587189 2.842889 26 O 3.017439 2.385343 2.383363 1.442249 1.409342 27 O 5.271941 1.421744 2.383939 2.470911 3.000530 28 O 3.944462 2.506780 1.413882 3.662435 2.390725 29 O 4.697634 3.778117 4.486029 2.375323 4.171354 21 22 23 24 25 21 C 0.000000 22 N 5.353260 0.000000 23 N 4.208099 2.335710 0.000000 24 O 7.548040 2.288012 4.066491 0.000000 25 O 3.366677 2.277576 2.318027 4.563181 0.000000 26 O 2.448716 4.232729 2.372138 6.137675 3.082612 27 O 3.771227 6.590073 4.441534 8.497165 5.129485 28 O 4.688548 5.052293 3.175714 6.764017 4.058212 29 O 1.421935 5.773267 4.820286 7.807935 4.099519 26 27 28 29 26 O 0.000000 27 O 3.116590 0.000000 28 O 3.541110 2.666630 0.000000 29 O 2.908200 4.762630 5.865809 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.933655 -1.329768 -1.652425 2 1 0 1.495245 -1.780021 -1.758194 3 1 0 -3.281786 -0.443589 1.269617 4 1 0 -0.923317 -0.565805 1.643535 5 1 0 -3.128453 0.606738 -1.315536 6 1 0 -0.465103 -1.581462 -1.163849 7 1 0 -1.664103 1.957189 0.972165 8 1 0 -3.446988 1.913515 0.829030 9 1 0 3.025224 1.481892 1.357304 10 1 0 -4.134592 -1.455720 -0.658899 11 1 0 -1.843141 -2.867717 1.446702 12 1 0 -2.166829 3.735824 -0.260377 13 6 0 3.235669 -0.809938 -1.010854 14 6 0 1.909271 -1.055796 -1.065966 15 6 0 3.753062 0.172806 -0.073895 16 6 0 1.366912 0.555459 0.651321 17 6 0 -2.675771 -0.685885 0.383035 18 6 0 -1.252174 -1.136668 0.769932 19 6 0 -2.412736 0.560869 -0.484268 20 6 0 -0.450483 -0.725331 -0.479405 21 6 0 -2.497030 1.886971 0.265603 22 7 0 2.726099 0.789497 0.680166 23 7 0 0.973695 -0.433050 -0.263231 24 8 0 4.918173 0.487061 0.098491 25 8 0 0.590947 1.150002 1.386222 26 8 0 -1.106742 0.374701 -1.067195 27 8 0 -3.266069 -1.753919 -0.346490 28 8 0 -1.075550 -2.526039 0.963616 29 8 0 -2.455596 2.925552 -0.704724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8210409 0.3038879 0.2546188 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1313.2153461144 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.001200422 A.U. after 12 cycles Convg = 0.7416D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002841319 RMS 0.000593453 Step number 9 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.69D-01 RLast= 1.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00257 0.00422 0.00804 0.01312 Eigenvalues --- 0.01375 0.01393 0.02028 0.02474 0.02612 Eigenvalues --- 0.02659 0.02686 0.02754 0.02773 0.02846 Eigenvalues --- 0.02987 0.03746 0.04220 0.04765 0.05054 Eigenvalues --- 0.05333 0.05432 0.05595 0.05801 0.05986 Eigenvalues --- 0.06177 0.06561 0.06869 0.07627 0.08681 Eigenvalues --- 0.10340 0.11079 0.13046 0.13597 0.15911 Eigenvalues --- 0.15997 0.16000 0.16003 0.16009 0.16234 Eigenvalues --- 0.16366 0.17831 0.20776 0.21200 0.22213 Eigenvalues --- 0.22397 0.23892 0.24844 0.25012 0.25639 Eigenvalues --- 0.26455 0.27780 0.28262 0.29017 0.32904 Eigenvalues --- 0.33743 0.34276 0.34396 0.34560 0.34685 Eigenvalues --- 0.35873 0.38505 0.39431 0.40977 0.41629 Eigenvalues --- 0.41976 0.45043 0.48381 0.49436 0.50237 Eigenvalues --- 0.51005 0.51336 0.51375 0.51604 0.55654 Eigenvalues --- 0.56523 0.61012 0.62027 0.66706 0.94167 Eigenvalues --- 1.013381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.465 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.77552 0.22448 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05364763 RMS(Int)= 0.00208989 Iteration 2 RMS(Cart)= 0.00232839 RMS(Int)= 0.00008079 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00008056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04320 0.00027 0.00070 -0.00464 -0.00394 2.03925 R2 2.04850 0.00009 0.00073 -0.00495 -0.00422 2.04428 R3 2.08041 -0.00011 0.00011 -0.00084 -0.00072 2.07968 R4 2.06769 -0.00014 0.00000 -0.00024 -0.00023 2.06745 R5 2.07471 0.00026 0.00004 -0.00019 -0.00015 2.07456 R6 2.07150 -0.00008 0.00045 -0.00321 -0.00277 2.06874 R7 2.06830 0.00108 0.00054 -0.00217 -0.00163 2.06668 R8 2.08776 -0.00022 0.00009 -0.00108 -0.00098 2.08678 R9 1.91544 0.00033 0.00054 -0.00371 -0.00317 1.91228 R10 1.83299 -0.00006 -0.00005 0.00027 0.00022 1.83321 R11 1.83149 -0.00017 0.00003 -0.00019 -0.00016 1.83133 R12 1.82959 -0.00012 0.00004 -0.00054 -0.00049 1.82910 R13 2.55135 -0.00026 -0.00022 0.00132 0.00111 2.55247 R14 2.74588 0.00041 0.00117 -0.00764 -0.00647 2.73941 R15 2.60994 0.00121 -0.00013 0.00103 0.00092 2.61086 R16 2.67486 -0.00124 0.00075 -0.00365 -0.00292 2.67194 R17 2.30357 0.00051 -0.00040 0.00210 0.00170 2.30527 R18 2.60686 0.00129 0.00072 -0.00594 -0.00523 2.60163 R19 2.65113 -0.00020 0.00058 -0.00509 -0.00450 2.64663 R20 2.31110 -0.00012 -0.00024 0.00252 0.00228 2.31337 R21 2.91503 -0.00098 0.00039 -0.00459 -0.00416 2.91088 R22 2.91275 0.00055 0.00020 -0.00502 -0.00483 2.90793 R23 2.68671 0.00070 -0.00050 0.00438 0.00388 2.69058 R24 2.91088 -0.00052 0.00017 -0.00024 -0.00005 2.91083 R25 2.67185 -0.00057 -0.00048 0.00372 0.00324 2.67509 R26 2.88328 -0.00047 -0.00039 0.00196 0.00157 2.88485 R27 2.72546 -0.00120 -0.00052 0.00139 0.00083 2.72628 R28 2.77760 -0.00129 0.00018 -0.00325 -0.00307 2.77453 R29 2.66327 -0.00046 -0.00026 0.00231 0.00203 2.66530 R30 2.68707 -0.00022 -0.00058 0.00379 0.00321 2.69028 A1 2.12051 -0.00009 0.00013 -0.00125 -0.00111 2.11940 A2 2.06909 -0.00007 -0.00046 0.00318 0.00273 2.07182 A3 2.09359 0.00016 0.00034 -0.00193 -0.00162 2.09197 A4 2.12111 0.00043 0.00092 -0.00580 -0.00488 2.11623 A5 1.99728 0.00013 -0.00070 0.00555 0.00484 2.00212 A6 2.16478 -0.00056 -0.00022 0.00020 -0.00003 2.16475 A7 1.96041 0.00029 -0.00057 0.00371 0.00308 1.96350 A8 2.22166 -0.00026 0.00032 -0.00153 -0.00118 2.22048 A9 2.10110 -0.00003 0.00025 -0.00220 -0.00192 2.09918 A10 1.99252 -0.00045 -0.00079 0.00528 0.00443 1.99694 A11 2.12952 0.00106 0.00127 -0.00441 -0.00311 2.12642 A12 2.16088 -0.00060 -0.00045 -0.00083 -0.00125 2.15963 A13 1.95018 -0.00021 -0.00062 0.00284 0.00227 1.95245 A14 1.94879 0.00018 -0.00050 0.00356 0.00313 1.95192 A15 1.92838 -0.00018 0.00080 -0.00473 -0.00397 1.92441 A16 1.79262 -0.00068 -0.00034 -0.00040 -0.00089 1.79173 A17 1.86747 0.00066 0.00043 -0.00263 -0.00216 1.86531 A18 1.97117 0.00022 0.00015 0.00159 0.00176 1.97292 A19 1.90198 -0.00042 -0.00006 -0.00072 -0.00076 1.90122 A20 1.93031 -0.00038 0.00086 -0.00431 -0.00343 1.92688 A21 1.94525 0.00021 0.00072 -0.00605 -0.00536 1.93989 A22 1.77098 0.00007 -0.00039 0.00399 0.00344 1.77442 A23 2.02284 0.00026 0.00024 -0.00278 -0.00254 2.02031 A24 1.88441 0.00022 -0.00145 0.01079 0.00943 1.89384 A25 1.92686 -0.00059 -0.00095 0.01057 0.00964 1.93649 A26 1.87527 0.00082 0.00191 -0.00669 -0.00484 1.87043 A27 1.86469 0.00031 0.00118 -0.00471 -0.00347 1.86122 A28 2.00099 0.00010 -0.00046 0.00028 -0.00008 2.00091 A29 1.85203 0.00086 -0.00003 -0.00358 -0.00381 1.84822 A30 1.93999 -0.00152 -0.00160 0.00409 0.00257 1.94256 A31 1.86598 -0.00028 -0.00142 0.00928 0.00791 1.87389 A32 1.83388 0.00087 0.00140 0.00107 0.00244 1.83631 A33 1.92088 0.00074 0.00298 -0.01081 -0.00779 1.91309 A34 2.02428 0.00010 -0.00019 -0.00569 -0.00578 2.01849 A35 1.88005 0.00060 0.00026 0.00091 0.00096 1.88101 A36 1.93618 -0.00192 -0.00272 0.00466 0.00204 1.93822 A37 1.90032 -0.00002 -0.00025 0.00140 0.00114 1.90146 A38 1.90815 -0.00031 -0.00078 0.00607 0.00529 1.91344 A39 1.95141 0.00006 0.00052 -0.00333 -0.00281 1.94860 A40 1.89550 0.00001 0.00003 -0.00131 -0.00129 1.89421 A41 1.93426 -0.00002 0.00064 -0.00430 -0.00367 1.93060 A42 1.87321 0.00028 -0.00019 0.00166 0.00146 1.87468 A43 2.02571 0.00008 -0.00011 0.00108 0.00094 2.02666 A44 2.00493 -0.00022 -0.00045 0.00336 0.00287 2.00780 A45 2.25208 0.00014 0.00047 -0.00373 -0.00340 2.24868 A46 2.10219 0.00042 0.00082 -0.00461 -0.00417 2.09802 A47 2.07283 0.00243 0.00168 -0.00463 -0.00332 2.06951 A48 2.10315 -0.00284 -0.00212 0.00400 0.00151 2.10466 A49 1.93247 -0.00088 -0.00006 0.00044 -0.00013 1.93234 A50 1.88188 0.00021 -0.00012 0.00160 0.00148 1.88336 A51 1.89207 0.00003 0.00059 -0.00438 -0.00379 1.88828 A52 1.88260 0.00027 0.00001 0.00042 0.00043 1.88303 D1 -0.00467 0.00003 -0.00123 0.00781 0.00656 0.00190 D2 3.12996 -0.00005 -0.00044 -0.00137 -0.00180 3.12816 D3 3.13661 -0.00010 -0.00146 0.00865 0.00714 -3.13943 D4 -0.01194 -0.00019 -0.00067 -0.00053 -0.00122 -0.01316 D5 3.12207 0.00006 0.00118 -0.01065 -0.00948 3.11259 D6 -0.01637 0.00009 0.00010 -0.00535 -0.00524 -0.02161 D7 -0.01922 0.00019 0.00141 -0.01146 -0.01005 -0.02927 D8 3.12553 0.00022 0.00033 -0.00616 -0.00581 3.11972 D9 -3.10873 -0.00006 -0.00170 0.02315 0.02135 -3.08738 D10 -0.07398 -0.00020 0.00271 -0.03235 -0.02961 -0.10359 D11 0.03938 0.00002 -0.00245 0.03178 0.02926 0.06864 D12 3.07414 -0.00012 0.00197 -0.02372 -0.02171 3.05243 D13 3.13472 0.00018 -0.00176 0.01913 0.01739 -3.13107 D14 0.02763 -0.00003 0.00098 -0.00793 -0.00690 0.02073 D15 -0.00978 0.00015 -0.00076 0.01424 0.01349 0.00370 D16 -3.11687 -0.00006 0.00199 -0.01282 -0.01081 -3.12768 D17 -3.11071 -0.00034 -0.00112 0.00973 0.00865 -3.10206 D18 -0.00328 -0.00013 -0.00383 0.03649 0.03270 0.02941 D19 0.00713 0.00025 0.00038 0.01172 0.01211 0.01923 D20 3.11455 0.00045 -0.00233 0.03848 0.03616 -3.13248 D21 -0.03047 0.00013 0.00436 -0.04622 -0.04187 -0.07233 D22 -3.06336 -0.00005 -0.00033 0.01079 0.01044 -3.05292 D23 3.13537 -0.00049 0.00280 -0.04819 -0.04538 3.08999 D24 0.10248 -0.00068 -0.00188 0.00881 0.00693 0.10941 D25 -0.62418 -0.00004 0.00117 -0.00883 -0.00767 -0.63185 D26 -2.66105 0.00052 0.00040 -0.00561 -0.00516 -2.66622 D27 1.58629 0.00009 0.00229 -0.01990 -0.01758 1.56871 D28 1.46700 -0.00034 0.00008 -0.00348 -0.00338 1.46362 D29 -0.56987 0.00023 -0.00069 -0.00026 -0.00088 -0.57075 D30 -2.60571 -0.00021 0.00120 -0.01454 -0.01330 -2.61901 D31 -2.73703 -0.00013 0.00027 -0.00299 -0.00274 -2.73977 D32 1.50928 0.00044 -0.00049 0.00023 -0.00024 1.50905 D33 -0.52655 -0.00000 0.00140 -0.01406 -0.01266 -0.53921 D34 -1.70094 -0.00004 0.00126 0.02769 0.02890 -1.67204 D35 0.41971 0.00065 0.00271 0.02720 0.02990 0.44961 D36 2.56789 -0.00059 0.00036 0.02995 0.03032 2.59821 D37 2.49010 0.00052 0.00242 0.02283 0.02521 2.51531 D38 -1.67243 0.00121 0.00387 0.02234 0.02620 -1.64622 D39 0.47575 -0.00003 0.00153 0.02509 0.02663 0.50238 D40 0.48490 0.00003 0.00205 0.02544 0.02747 0.51237 D41 2.60555 0.00072 0.00350 0.02495 0.02846 2.63402 D42 -1.52945 -0.00052 0.00115 0.02770 0.02889 -1.50057 D43 1.09521 0.00006 -0.00089 0.00746 0.00657 1.10178 D44 -3.06136 0.00011 -0.00090 0.00647 0.00565 -3.05571 D45 -1.10164 -0.00021 -0.00097 0.00526 0.00421 -1.09743 D46 2.69475 -0.00006 -0.00310 -0.01956 -0.02263 2.67212 D47 0.65655 -0.00102 -0.00376 -0.02406 -0.02780 0.62875 D48 -1.52440 0.00097 -0.00023 -0.02685 -0.02708 -1.55148 D49 -1.57237 -0.00066 -0.00302 -0.02008 -0.02312 -1.59548 D50 2.67263 -0.00161 -0.00368 -0.02458 -0.02829 2.64434 D51 0.49167 0.00037 -0.00015 -0.02737 -0.02757 0.46411 D52 0.56219 -0.00023 -0.00358 -0.01642 -0.01997 0.54222 D53 -1.47600 -0.00118 -0.00424 -0.02092 -0.02515 -1.50115 D54 2.62623 0.00080 -0.00071 -0.02371 -0.02443 2.60180 D55 1.46700 0.00072 -0.01602 0.18013 0.16413 1.63113 D56 -0.72156 0.00090 -0.01676 0.18872 0.17189 -0.54967 D57 -2.69285 0.00052 -0.01546 0.17815 0.16274 -2.53011 D58 -2.94552 -0.00009 0.00257 0.00223 0.00478 -2.94073 D59 1.26633 0.00011 0.00330 -0.00218 0.00111 1.26744 D60 -0.82572 -0.00003 0.00264 0.00273 0.00536 -0.82037 D61 1.18904 -0.00001 0.00267 -0.00656 -0.00396 1.18508 D62 -0.88230 0.00019 0.00340 -0.01097 -0.00763 -0.88993 D63 -2.97436 0.00005 0.00274 -0.00606 -0.00338 -2.97774 D64 -0.91111 -0.00006 0.00424 -0.00515 -0.00084 -0.91195 D65 -2.98245 0.00014 0.00497 -0.00956 -0.00452 -2.98697 D66 1.20868 -0.00000 0.00430 -0.00465 -0.00027 1.20841 D67 -2.23162 0.00024 -0.00116 -0.05229 -0.05345 -2.28507 D68 -0.17546 0.00014 -0.00171 -0.04417 -0.04591 -0.22138 D69 2.01068 -0.00010 -0.00329 -0.04369 -0.04699 1.96370 D70 0.19028 -0.00023 -0.00544 0.06359 0.05817 0.24845 D71 -3.05821 -0.00017 -0.00087 0.00752 0.00664 -3.05156 D72 2.24631 0.00008 -0.00634 0.07270 0.06645 2.31275 D73 -1.00218 0.00014 -0.00177 0.01663 0.01492 -0.98726 D74 -1.88498 -0.00063 -0.00838 0.07340 0.06495 -1.82003 D75 1.14972 -0.00056 -0.00381 0.01733 0.01343 1.16315 D76 1.82359 0.00019 0.00118 0.05161 0.05274 1.87633 D77 -0.20479 -0.00021 0.00111 0.04583 0.04696 -0.15783 D78 -2.43754 0.00057 0.00306 0.04917 0.05223 -2.38531 D79 -0.67313 0.00016 -0.01030 0.11129 0.10098 -0.57215 D80 1.45048 0.00015 -0.00980 0.10774 0.09794 1.54842 D81 -2.76555 0.00032 -0.00953 0.10473 0.09521 -2.67034 Item Value Threshold Converged? Maximum Force 0.002841 0.002500 NO RMS Force 0.000593 0.001667 YES Maximum Displacement 0.353035 0.010000 NO RMS Displacement 0.053969 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.474686 0.000000 3 H 7.838945 5.835110 0.000000 4 H 5.924739 4.361797 2.392146 0.000000 5 H 7.306383 5.232543 2.790239 3.870502 0.000000 6 H 4.436158 2.069788 3.909417 3.018241 3.496358 7 H 6.884488 5.533015 2.928223 2.682260 3.032906 8 H 8.349402 6.654662 2.410081 3.596802 2.527312 9 H 4.212873 4.757950 6.549935 4.423457 6.723735 10 H 8.145762 5.777710 2.340917 4.050511 2.398809 11 H 6.818278 4.797322 2.794606 2.542851 4.553118 12 H 7.812771 6.632512 4.604620 4.804926 3.432715 13 C 1.079127 2.123853 6.912749 4.940036 6.506225 14 C 2.123479 1.081788 5.728548 3.951796 5.303234 15 C 2.183742 3.420153 7.165910 5.019394 6.972760 16 C 3.923677 3.354129 4.762751 2.707430 4.881037 17 C 6.949513 4.837206 1.100522 2.159449 2.186625 18 C 5.749114 3.819261 2.201514 1.094049 3.309803 19 C 6.684880 4.718969 2.199754 2.824362 1.097812 20 C 4.572701 2.557255 3.342762 2.178201 3.123144 21 C 7.343870 5.734686 2.663917 3.194116 2.127218 22 N 3.371850 3.746477 6.126602 3.981456 6.155571 23 N 3.389004 2.080580 4.510611 2.673542 4.360914 24 O 2.706118 4.498879 8.310462 6.116269 8.132935 25 O 5.147348 4.390232 4.140598 2.268374 4.587279 26 O 5.308968 3.412350 3.299445 2.887115 2.047831 27 O 7.358203 5.008514 2.079318 3.294306 2.572834 28 O 5.860158 3.898883 3.040460 2.078059 4.400941 29 O 7.610845 6.168341 3.997659 4.455264 2.487001 6 7 8 9 10 6 H 0.000000 7 H 4.283720 0.000000 8 H 5.014057 1.788759 0.000000 9 H 5.280997 4.600788 6.383581 0.000000 10 H 3.728822 4.534489 3.779535 7.968937 0.000000 11 H 3.166314 4.845881 5.053214 6.588510 3.301063 12 H 5.598045 2.195536 2.515001 5.668720 5.593606 13 C 3.787680 5.853092 7.362915 3.298644 7.416502 14 C 2.437598 5.007674 6.349013 3.678767 6.082869 15 C 4.694828 5.670630 7.354754 2.069536 8.066910 16 C 3.346374 3.249326 4.913484 2.024505 5.981142 17 C 2.862067 2.891864 2.748672 6.140472 1.953896 18 C 2.139557 3.104166 3.738750 5.032511 3.231376 19 C 2.992862 2.156015 2.149752 5.767943 2.658587 20 C 1.094728 3.252315 4.185361 4.504377 3.760084 21 C 4.264162 1.093637 1.104276 5.533156 3.854509 22 N 4.381013 4.429021 6.166969 1.011933 7.322636 23 N 2.048812 3.691479 5.067109 3.238313 5.221436 24 O 5.902744 6.666227 8.399333 2.478660 9.281239 25 O 3.879631 2.320401 4.038611 2.453891 5.733055 26 O 2.055287 2.649472 3.384051 4.920815 3.539166 27 O 2.945743 4.256843 3.873430 7.255996 0.970094 28 O 2.420119 4.497764 5.017952 5.756385 3.622190 29 O 4.952756 2.090799 2.086428 5.918574 4.711462 11 12 13 14 15 11 H 0.000000 12 H 6.780916 0.000000 13 C 6.080960 6.877906 0.000000 14 C 4.915559 6.162174 1.350706 0.000000 15 C 6.620656 6.675118 1.449634 2.423972 0.000000 16 C 4.796167 4.671314 2.844754 2.411942 2.517173 17 C 2.508785 4.487959 6.074215 4.826598 6.483786 18 C 1.949248 5.012687 4.856005 3.673393 5.242186 19 C 3.919492 3.178671 5.800323 4.625265 6.146970 20 C 3.170922 4.711463 3.722224 2.450505 4.311308 21 C 4.910728 1.951970 6.369579 5.391024 6.382078 22 N 5.958499 5.577401 2.381048 2.666894 1.413929 23 N 4.112188 5.083291 2.412880 1.381608 2.847932 24 O 7.751415 7.548329 2.393561 3.573662 1.219897 25 O 4.728006 3.972237 4.068463 3.548745 3.612289 26 O 4.114452 3.572651 4.469721 3.307482 4.944735 27 O 2.425680 5.603162 6.624283 5.292969 7.285401 28 O 0.969097 6.425562 5.112400 3.960698 5.671423 29 O 6.171594 0.967917 6.702591 5.835415 6.698963 16 17 18 19 20 16 C 0.000000 17 C 4.209678 0.000000 18 C 3.105843 1.540369 0.000000 19 C 3.911349 1.538808 2.404071 0.000000 20 C 2.491970 2.388518 1.540345 2.347363 0.000000 21 C 4.018861 2.580211 3.288337 1.526596 3.380946 22 N 1.376721 5.579629 4.409317 5.232508 3.702176 23 N 1.400535 3.704626 2.546833 3.518763 1.468220 24 O 3.589523 7.669936 6.416250 7.306980 5.528780 25 O 1.224185 3.836754 2.977568 3.543787 2.840946 26 O 3.025022 2.380191 2.385021 1.442688 1.410417 27 O 5.255578 1.423796 2.381845 2.471861 3.001545 28 O 3.952033 2.504325 1.415595 3.662080 2.400209 29 O 4.618078 3.778956 4.472558 2.378626 4.158180 21 22 23 24 25 21 C 0.000000 22 N 5.250773 0.000000 23 N 4.150375 2.334719 0.000000 24 O 7.432809 2.286150 4.064213 0.000000 25 O 3.272597 2.274192 2.316158 4.558221 0.000000 26 O 2.451921 4.232393 2.373325 6.118713 3.098397 27 O 3.779771 6.577933 4.441667 8.499353 5.096433 28 O 4.671639 5.070313 3.193537 6.809413 4.049016 29 O 1.423636 5.668510 4.768723 7.674535 4.020719 26 27 28 29 26 O 0.000000 27 O 3.097205 0.000000 28 O 3.543558 2.664435 0.000000 29 O 2.913969 4.773880 5.857485 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.911401 -1.303714 -1.691148 2 1 0 1.483410 -1.772227 -1.788221 3 1 0 -3.290200 -0.372063 1.261483 4 1 0 -0.935598 -0.567619 1.635607 5 1 0 -3.105765 0.695587 -1.309809 6 1 0 -0.482154 -1.610662 -1.160146 7 1 0 -1.540912 1.956986 0.961452 8 1 0 -3.325199 2.001152 0.843016 9 1 0 3.008174 1.420974 1.392446 10 1 0 -4.170079 -1.357146 -0.671214 11 1 0 -2.005405 -2.853080 1.322121 12 1 0 -1.889542 3.735302 -0.278075 13 6 0 3.217591 -0.810025 -1.028265 14 6 0 1.891919 -1.063601 -1.080243 15 6 0 3.732848 0.143534 -0.065626 16 6 0 1.352708 0.508219 0.667927 17 6 0 -2.689155 -0.631995 0.376990 18 6 0 -1.284027 -1.130251 0.764409 19 6 0 -2.382323 0.602178 -0.489383 20 6 0 -0.464006 -0.750646 -0.483040 21 6 0 -2.385633 1.927959 0.267444 22 7 0 2.709519 0.738035 0.708042 23 7 0 0.958890 -0.474853 -0.248574 24 8 0 4.898461 0.456805 0.111450 25 8 0 0.574273 1.108435 1.397590 26 8 0 -1.098702 0.348961 -1.097287 27 8 0 -3.313979 -1.683270 -0.352126 28 8 0 -1.162273 -2.524792 0.974984 29 8 0 -2.307349 2.970364 -0.698994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8185056 0.3071771 0.2575242 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1316.0403696033 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.001578628 A.U. after 12 cycles Convg = 0.9996D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003137396 RMS 0.000645288 Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 4.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00257 0.00426 0.00746 0.01316 Eigenvalues --- 0.01371 0.01424 0.02125 0.02514 0.02638 Eigenvalues --- 0.02674 0.02685 0.02766 0.02819 0.02842 Eigenvalues --- 0.03166 0.03831 0.04221 0.04815 0.05056 Eigenvalues --- 0.05372 0.05423 0.05747 0.05872 0.06025 Eigenvalues --- 0.06319 0.06581 0.06874 0.07999 0.08912 Eigenvalues --- 0.10403 0.11113 0.13006 0.13670 0.15975 Eigenvalues --- 0.15998 0.16001 0.16006 0.16080 0.16299 Eigenvalues --- 0.16687 0.18385 0.20685 0.21868 0.22296 Eigenvalues --- 0.22540 0.24415 0.24978 0.25200 0.25548 Eigenvalues --- 0.26642 0.27896 0.28680 0.29164 0.32980 Eigenvalues --- 0.33915 0.34270 0.34401 0.34642 0.34778 Eigenvalues --- 0.35889 0.38522 0.39338 0.41123 0.41820 Eigenvalues --- 0.43184 0.46442 0.48377 0.49516 0.50835 Eigenvalues --- 0.51302 0.51342 0.51600 0.51800 0.56192 Eigenvalues --- 0.58895 0.61017 0.61606 0.91768 0.94162 Eigenvalues --- 1.018111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.063 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23978 0.14984 -0.38962 Cosine: 0.920 > 0.840 Length: 1.118 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.08409619 RMS(Int)= 0.03447361 Iteration 2 RMS(Cart)= 0.02663662 RMS(Int)= 0.00727569 Iteration 3 RMS(Cart)= 0.00692835 RMS(Int)= 0.00034312 Iteration 4 RMS(Cart)= 0.00019618 RMS(Int)= 0.00027836 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00027836 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03925 0.00173 -0.00215 -0.00735 -0.00951 2.02975 R2 2.04428 0.00167 -0.00228 -0.00812 -0.01040 2.03389 R3 2.07968 -0.00008 -0.00037 -0.00193 -0.00230 2.07739 R4 2.06745 -0.00057 -0.00006 -0.00080 -0.00086 2.06659 R5 2.07456 0.00021 -0.00011 0.00025 0.00014 2.07471 R6 2.06874 0.00046 -0.00144 -0.00485 -0.00628 2.06245 R7 2.06668 0.00060 -0.00133 -0.00263 -0.00396 2.06272 R8 2.08678 0.00002 -0.00040 -0.00221 -0.00261 2.08417 R9 1.91228 0.00175 -0.00170 -0.00577 -0.00747 1.90481 R10 1.83321 -0.00026 0.00014 0.00028 0.00043 1.83364 R11 1.83133 0.00002 -0.00009 -0.00015 -0.00024 1.83109 R12 1.82910 -0.00023 -0.00020 -0.00116 -0.00136 1.82774 R13 2.55247 -0.00057 0.00065 0.00148 0.00221 2.55468 R14 2.73941 0.00222 -0.00358 -0.01236 -0.01589 2.72352 R15 2.61086 0.00147 0.00044 0.00379 0.00427 2.61513 R16 2.67194 -0.00032 -0.00200 -0.00970 -0.01175 2.66019 R17 2.30527 -0.00022 0.00109 0.00415 0.00524 2.31051 R18 2.60163 0.00314 -0.00251 -0.00725 -0.00985 2.59178 R19 2.64663 0.00193 -0.00209 -0.00780 -0.00993 2.63670 R20 2.31337 -0.00070 0.00097 0.00360 0.00457 2.31794 R21 2.91088 -0.00069 -0.00168 -0.00960 -0.01124 2.89964 R22 2.90793 0.00077 -0.00150 -0.00511 -0.00654 2.90139 R23 2.69058 0.00032 0.00180 0.00879 0.01058 2.70117 R24 2.91083 0.00076 -0.00031 0.00046 0.00003 2.91086 R25 2.67509 -0.00094 0.00162 0.00458 0.00620 2.68128 R26 2.88485 -0.00044 0.00105 0.00256 0.00361 2.88845 R27 2.72628 -0.00070 0.00111 0.00050 0.00167 2.72795 R28 2.77453 0.00168 -0.00105 -0.00442 -0.00547 2.76906 R29 2.66530 0.00057 0.00093 0.00423 0.00510 2.67040 R30 2.69028 -0.00064 0.00178 0.00549 0.00726 2.69754 A1 2.11940 -0.00013 -0.00049 -0.00224 -0.00269 2.11670 A2 2.07182 -0.00044 0.00146 0.00522 0.00670 2.07852 A3 2.09197 0.00057 -0.00097 -0.00298 -0.00401 2.08796 A4 2.11623 0.00075 -0.00277 -0.00794 -0.01072 2.10551 A5 2.00212 -0.00094 0.00238 0.00788 0.01025 2.01237 A6 2.16475 0.00020 0.00037 -0.00010 0.00014 2.16489 A7 1.96350 -0.00058 0.00173 0.00674 0.00825 1.97174 A8 2.22048 0.00011 -0.00084 -0.00402 -0.00476 2.21572 A9 2.09918 0.00047 -0.00089 -0.00273 -0.00352 2.09566 A10 1.99694 -0.00106 0.00244 0.00764 0.00971 2.00665 A11 2.12642 0.00059 -0.00296 -0.00783 -0.01061 2.11580 A12 2.15963 0.00047 0.00049 0.00034 0.00100 2.16063 A13 1.95245 -0.00020 0.00162 0.00194 0.00351 1.95596 A14 1.95192 -0.00004 0.00162 0.00446 0.00620 1.95812 A15 1.92441 0.00007 -0.00234 -0.00998 -0.01235 1.91206 A16 1.79173 -0.00002 0.00037 0.00511 0.00532 1.79705 A17 1.86531 -0.00006 -0.00126 -0.00510 -0.00632 1.85899 A18 1.97292 0.00024 0.00015 0.00436 0.00445 1.97738 A19 1.90122 -0.00035 -0.00007 -0.00384 -0.00384 1.89739 A20 1.92688 -0.00001 -0.00232 -0.00866 -0.01091 1.91598 A21 1.93989 0.00023 -0.00254 -0.01013 -0.01278 1.92712 A22 1.77442 -0.00003 0.00150 0.00999 0.01104 1.78547 A23 2.02031 -0.00004 -0.00103 -0.00795 -0.00933 2.01097 A24 1.89384 0.00017 0.00478 0.02228 0.02740 1.92124 A25 1.93649 -0.00080 0.00397 0.01184 0.01581 1.95231 A26 1.87043 0.00068 -0.00448 -0.00704 -0.01158 1.85886 A27 1.86122 0.00023 -0.00288 -0.00375 -0.00657 1.85466 A28 2.00091 0.00016 0.00077 -0.00055 0.00038 2.00130 A29 1.84822 0.00034 -0.00086 -0.00161 -0.00273 1.84549 A30 1.94256 -0.00064 0.00339 0.00119 0.00469 1.94724 A31 1.87389 -0.00089 0.00436 0.01641 0.02088 1.89477 A32 1.83631 -0.00034 -0.00185 0.00149 -0.00043 1.83589 A33 1.91309 0.00097 -0.00704 -0.01470 -0.02155 1.89154 A34 2.01849 0.00195 -0.00106 -0.00672 -0.00759 2.01090 A35 1.88101 -0.00001 -0.00022 0.00053 -0.00017 1.88084 A36 1.93822 -0.00165 0.00520 0.00257 0.00795 1.94618 A37 1.90146 -0.00005 0.00071 0.00120 0.00185 1.90331 A38 1.91344 -0.00061 0.00262 0.00763 0.01024 1.92369 A39 1.94860 0.00044 -0.00158 -0.00416 -0.00581 1.94280 A40 1.89421 0.00020 -0.00035 -0.00068 -0.00103 1.89318 A41 1.93060 -0.00005 -0.00199 -0.00828 -0.01028 1.92032 A42 1.87468 0.00006 0.00068 0.00454 0.00522 1.87990 A43 2.02666 -0.00019 0.00041 0.00217 0.00217 2.02882 A44 2.00780 -0.00062 0.00147 0.00429 0.00537 2.01318 A45 2.24868 0.00081 -0.00164 -0.00604 -0.00861 2.24008 A46 2.09802 0.00009 -0.00243 -0.00865 -0.01267 2.08535 A47 2.06951 0.00020 -0.00371 -0.00710 -0.01214 2.05738 A48 2.10466 -0.00024 0.00404 0.00566 0.00813 2.11279 A49 1.93234 -0.00023 0.00007 0.00170 0.00101 1.93335 A50 1.88336 0.00019 0.00057 0.00325 0.00382 1.88718 A51 1.88828 0.00012 -0.00193 -0.00816 -0.01009 1.87818 A52 1.88303 0.00013 0.00008 0.00055 0.00063 1.88367 D1 0.00190 -0.00005 0.00370 0.01309 0.01676 0.01866 D2 3.12816 -0.00005 0.00033 -0.00079 -0.00043 3.12773 D3 -3.13943 -0.00014 0.00425 0.01127 0.01539 -3.12403 D4 -0.01316 -0.00014 0.00087 -0.00261 -0.00180 -0.01496 D5 3.11259 0.00023 -0.00433 -0.00917 -0.01356 3.09902 D6 -0.02161 0.00005 -0.00143 -0.00716 -0.00852 -0.03013 D7 -0.02927 0.00031 -0.00486 -0.00740 -0.01223 -0.04149 D8 3.11972 0.00014 -0.00196 -0.00539 -0.00718 3.11254 D9 -3.08738 -0.00017 0.00808 0.02728 0.03467 -3.05271 D10 -0.10359 0.00017 -0.01181 -0.04402 -0.05532 -0.15890 D11 0.06864 -0.00018 0.01126 0.04047 0.05120 0.11983 D12 3.05243 0.00016 -0.00862 -0.03084 -0.03879 3.01364 D13 -3.13107 -0.00002 0.00723 0.03012 0.03760 -3.09347 D14 0.02073 -0.00021 -0.00336 -0.02299 -0.02607 -0.00535 D15 0.00370 0.00014 0.00456 0.02826 0.03293 0.03663 D16 -3.12768 -0.00005 -0.00604 -0.02485 -0.03074 3.12476 D17 -3.10206 -0.00031 0.00402 0.00589 0.01015 -3.09191 D18 0.02941 -0.00012 0.01450 0.05852 0.07333 0.10274 D19 0.01923 -0.00003 0.00224 0.01377 0.01615 0.03538 D20 -3.13248 0.00016 0.01272 0.06640 0.07933 -3.05315 D21 -0.07233 0.00033 -0.01760 -0.06340 -0.08100 -0.15333 D22 -3.05292 -0.00006 0.00307 0.01055 0.01384 -3.03908 D23 3.08999 0.00004 -0.01574 -0.07134 -0.08702 3.00298 D24 0.10941 -0.00035 0.00493 0.00261 0.00782 0.11723 D25 -0.63185 0.00014 -0.00387 0.00688 0.00297 -0.62888 D26 -2.66622 0.00030 -0.00194 0.01336 0.01151 -2.65471 D27 1.56871 0.00013 -0.00819 -0.01627 -0.02437 1.54434 D28 1.46362 -0.00002 -0.00095 0.01615 0.01530 1.47892 D29 -0.57075 0.00014 0.00098 0.02263 0.02384 -0.54691 D30 -2.61901 -0.00003 -0.00527 -0.00700 -0.01204 -2.63105 D31 -2.73977 0.00021 -0.00113 0.02131 0.02012 -2.71965 D32 1.50905 0.00037 0.00079 0.02779 0.02866 1.53771 D33 -0.53921 0.00021 -0.00546 -0.00184 -0.00722 -0.54643 D34 -1.67204 -0.00021 0.00475 0.01184 0.01656 -1.65548 D35 0.44961 0.00018 0.00247 0.01130 0.01380 0.46341 D36 2.59821 -0.00028 0.00665 0.01129 0.01800 2.61621 D37 2.51531 0.00006 0.00184 0.00432 0.00608 2.52139 D38 -1.64622 0.00045 -0.00044 0.00378 0.00331 -1.64291 D39 0.50238 -0.00001 0.00373 0.00377 0.00752 0.50990 D40 0.51237 0.00003 0.00303 0.00546 0.00845 0.52082 D41 2.63402 0.00043 0.00075 0.00492 0.00569 2.63971 D42 -1.50057 -0.00003 0.00493 0.00490 0.00990 -1.49067 D43 1.10178 0.00002 0.00312 0.00613 0.00921 1.11099 D44 -3.05571 -0.00022 0.00291 -0.00053 0.00250 -3.05321 D45 -1.09743 -0.00016 0.00270 0.00479 0.00739 -1.09003 D46 2.67212 -0.00015 -0.00005 -0.03462 -0.03456 2.63757 D47 0.62875 -0.00026 -0.00015 -0.04396 -0.04406 0.58469 D48 -1.55148 0.00051 -0.00610 -0.04291 -0.04894 -1.60042 D49 -1.59548 -0.00057 -0.00030 -0.03742 -0.03780 -1.63328 D50 2.64434 -0.00068 -0.00040 -0.04676 -0.04730 2.59703 D51 0.46411 0.00010 -0.00635 -0.04571 -0.05219 0.41192 D52 0.54222 -0.00055 0.00142 -0.03109 -0.02947 0.51274 D53 -1.50115 -0.00066 0.00133 -0.04043 -0.03898 -1.54013 D54 2.60180 0.00012 -0.00463 -0.03938 -0.04386 2.55794 D55 1.63113 0.00105 0.06715 0.37272 0.44000 2.07112 D56 -0.54967 0.00135 0.07031 0.39314 0.46320 -0.08647 D57 -2.53011 0.00130 0.06585 0.37026 0.43624 -2.09387 D58 -2.94073 -0.00042 -0.00331 0.00023 -0.00311 -2.94384 D59 1.26744 -0.00012 -0.00546 -0.00524 -0.01073 1.25671 D60 -0.82037 -0.00020 -0.00329 0.00243 -0.00086 -0.82123 D61 1.18508 -0.00001 -0.00558 -0.00936 -0.01500 1.17008 D62 -0.88993 0.00029 -0.00774 -0.01483 -0.02263 -0.91256 D63 -2.97774 0.00021 -0.00556 -0.00716 -0.01276 -2.99050 D64 -0.91195 -0.00008 -0.00755 -0.00775 -0.01525 -0.92720 D65 -2.98697 0.00021 -0.00971 -0.01323 -0.02287 -3.00984 D66 1.20841 0.00013 -0.00753 -0.00556 -0.01300 1.19541 D67 -2.28507 0.00084 -0.01080 -0.04448 -0.05532 -2.34039 D68 -0.22138 0.00020 -0.00805 -0.03347 -0.04166 -0.26304 D69 1.96370 0.00023 -0.00556 -0.03450 -0.04011 1.92358 D70 0.24845 -0.00038 0.02339 0.07841 0.10194 0.35038 D71 -3.05156 -0.00000 0.00310 0.00548 0.00848 -3.04308 D72 2.31275 -0.00062 0.02694 0.09608 0.12333 2.43608 D73 -0.98726 -0.00024 0.00666 0.02315 0.02987 -0.95739 D74 -1.82003 -0.00048 0.03012 0.09371 0.12374 -1.69629 D75 1.16315 -0.00010 0.00983 0.02078 0.03029 1.19343 D76 1.87633 -0.00063 0.01060 0.06326 0.07381 1.95014 D77 -0.15783 -0.00008 0.00932 0.05133 0.06067 -0.09716 D78 -2.38531 -0.00142 0.00722 0.05775 0.06495 -2.32036 D79 -0.57215 -0.00006 0.04209 0.19330 0.23535 -0.33680 D80 1.54842 0.00015 0.04050 0.18622 0.22676 1.77517 D81 -2.67034 0.00040 0.03937 0.18348 0.22286 -2.44748 Item Value Threshold Converged? Maximum Force 0.003137 0.002500 NO RMS Force 0.000645 0.001667 YES Maximum Displacement 0.555624 0.010000 NO RMS Displacement 0.098144 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.458083 0.000000 3 H 7.830437 5.865988 0.000000 4 H 5.932870 4.384773 2.384571 0.000000 5 H 7.228702 5.205938 2.795759 3.877244 0.000000 6 H 4.432243 2.084023 3.944351 3.015278 3.539744 7 H 6.733078 5.447258 2.934069 2.694032 3.031437 8 H 8.220787 6.596910 2.429684 3.610100 2.513432 9 H 4.198812 4.744414 6.468944 4.371152 6.687621 10 H 8.182366 5.848407 2.341427 4.045179 2.422111 11 H 6.868397 4.762450 2.818989 2.682235 4.368250 12 H 7.362114 6.303919 4.624424 4.735747 3.404203 13 C 1.074096 2.113974 6.898259 4.941170 6.449288 14 C 2.118737 1.076286 5.724255 3.953088 5.263725 15 C 2.176255 3.402076 7.116622 4.992436 6.915127 16 C 3.905664 3.343657 4.704966 2.661580 4.863588 17 C 6.946790 4.869671 1.099305 2.151065 2.194962 18 C 5.784894 3.870101 2.197825 1.093592 3.315189 19 C 6.604233 4.681261 2.200179 2.828187 1.097888 20 C 4.557211 2.555697 3.345349 2.169939 3.141183 21 C 7.191946 5.649271 2.671345 3.198313 2.120182 22 N 3.362442 3.737044 6.062630 3.935695 6.125872 23 N 3.386402 2.084839 4.483706 2.639283 4.359532 24 O 2.698864 4.481442 8.259066 6.092170 8.070812 25 O 5.128606 4.385367 4.060146 2.217481 4.567259 26 O 5.221222 3.338577 3.301415 2.904283 2.043767 27 O 7.417161 5.096692 2.074471 3.285131 2.595809 28 O 6.018438 4.055956 3.021461 2.071637 4.409929 29 O 7.395508 6.039005 4.011348 4.462742 2.486102 6 7 8 9 10 6 H 0.000000 7 H 4.278121 0.000000 8 H 5.031543 1.787115 0.000000 9 H 5.270971 4.487449 6.269837 0.000000 10 H 3.795453 4.547049 3.796305 7.941645 0.000000 11 H 2.974480 4.891344 5.070237 6.680108 3.041842 12 H 5.448158 2.148735 2.594159 5.394370 5.610510 13 C 3.787723 5.719355 7.251390 3.288050 7.447724 14 C 2.436732 4.902811 6.267251 3.669977 6.119120 15 C 4.682639 5.529733 7.228723 2.062166 8.067771 16 C 3.339143 3.167395 4.838861 2.020072 5.967970 17 C 2.901126 2.892327 2.756640 6.086609 1.961566 18 C 2.152727 3.109728 3.747446 5.008418 3.227223 19 C 3.013155 2.163572 2.149631 5.724359 2.665463 20 C 1.091402 3.240849 4.182169 4.499073 3.783042 21 C 4.264754 1.091544 1.102895 5.433247 3.868375 22 N 4.374097 4.317916 6.064701 1.007980 7.311614 23 N 2.043608 3.628293 5.018470 3.233151 5.236348 24 O 5.893083 6.518047 8.261971 2.471155 9.282638 25 O 3.879269 2.252060 3.961816 2.443062 5.696904 26 O 2.039737 2.671577 3.388558 4.940164 3.534691 27 O 3.014935 4.265562 3.886451 7.235279 0.970320 28 O 2.466506 4.503882 5.022401 5.773217 3.603310 29 O 4.948452 2.088511 2.081429 5.824362 4.736808 11 12 13 14 15 11 H 0.000000 12 H 6.688410 0.000000 13 C 6.129886 6.474993 0.000000 14 C 4.913014 5.819976 1.351879 0.000000 15 C 6.691226 6.291724 1.441226 2.414810 0.000000 16 C 4.836814 4.438726 2.832297 2.400514 2.501674 17 C 2.413044 4.456786 6.068934 4.828674 6.450993 18 C 1.945273 4.929607 4.885229 3.701283 5.243296 19 C 3.788169 3.134250 5.736332 4.574526 6.081647 20 C 3.050000 4.561852 3.714296 2.441049 4.297368 21 C 4.883169 1.955268 6.239417 5.288548 6.249582 22 N 6.025573 5.284077 2.375385 2.662273 1.407713 23 N 4.080468 4.851560 2.416005 1.383869 2.841106 24 O 7.848135 7.146533 2.385505 3.566889 1.222671 25 O 4.795498 3.813739 4.056130 3.540152 3.595128 26 O 3.946789 3.453313 4.409629 3.247618 4.910857 27 O 2.144193 5.585445 6.673405 5.344298 7.299834 28 O 0.968971 6.345869 5.245650 4.083396 5.753758 29 O 6.101259 0.967199 6.526214 5.698902 6.537174 16 17 18 19 20 16 C 0.000000 17 C 4.170474 0.000000 18 C 3.086440 1.534423 0.000000 19 C 3.883039 1.535349 2.401817 0.000000 20 C 2.490646 2.394612 1.540363 2.351120 0.000000 21 C 3.948006 2.579217 3.286676 1.528503 3.368599 22 N 1.371508 5.538371 4.393596 5.192110 3.698729 23 N 1.395282 3.689539 2.538332 3.500103 1.465326 24 O 3.577262 7.637117 6.420637 7.239679 5.517737 25 O 1.226604 3.781175 2.949684 3.519062 2.846323 26 O 3.050609 2.375624 2.387014 1.443570 1.413114 27 O 5.245744 1.429396 2.375796 2.477153 3.025604 28 O 3.969727 2.494599 1.418875 3.661297 2.426232 29 O 4.558275 3.784890 4.473895 2.387780 4.147706 21 22 23 24 25 21 C 0.000000 22 N 5.153645 0.000000 23 N 4.094879 2.333170 0.000000 24 O 7.292356 2.280683 4.059904 0.000000 25 O 3.213216 2.264924 2.314147 4.542163 0.000000 26 O 2.458153 4.244683 2.379579 6.087043 3.144785 27 O 3.788138 6.573469 4.459708 8.515775 5.062679 28 O 4.670078 5.104482 3.233708 6.897429 4.038859 29 O 1.427478 5.571136 4.715251 7.498781 3.989416 26 27 28 29 26 O 0.000000 27 O 3.094069 0.000000 28 O 3.553132 2.645425 0.000000 29 O 2.920610 4.792441 5.862512 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.864378 -1.187602 -1.805034 2 1 0 1.459712 -1.691379 -1.882240 3 1 0 -3.278845 -0.262856 1.266605 4 1 0 -0.945320 -0.604204 1.619203 5 1 0 -3.059875 0.825609 -1.299241 6 1 0 -0.503005 -1.619635 -1.185286 7 1 0 -1.398768 1.969299 0.964012 8 1 0 -3.174981 2.128116 0.847284 9 1 0 3.002312 1.268335 1.489695 10 1 0 -4.237099 -1.191505 -0.657360 11 1 0 -2.223360 -2.851680 0.905163 12 1 0 -1.464836 3.675897 -0.339913 13 6 0 3.186117 -0.766739 -1.086341 14 6 0 1.861626 -1.033775 -1.130965 15 6 0 3.704059 0.099769 -0.057733 16 6 0 1.345740 0.407361 0.718212 17 6 0 -2.699847 -0.546073 0.376087 18 6 0 -1.329493 -1.131695 0.741645 19 6 0 -2.335520 0.668718 -0.489270 20 6 0 -0.480537 -0.775854 -0.493413 21 6 0 -2.243506 1.990361 0.273040 22 7 0 2.699120 0.621181 0.778857 23 7 0 0.940159 -0.536080 -0.226370 24 8 0 4.873364 0.407165 0.124354 25 8 0 0.573802 1.003523 1.462025 26 8 0 -1.083521 0.334839 -1.125602 27 8 0 -3.397764 -1.564424 -0.344360 28 8 0 -1.309628 -2.533698 0.958892 29 8 0 -2.102141 3.036780 -0.687542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8151407 0.3098875 0.2612185 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1318.9733878473 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.002976920 A.U. after 14 cycles Convg = 0.2991D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007573696 RMS 0.001753734 Step number 11 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 9.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.19610 0.00035 0.00261 0.00387 0.00637 Eigenvalues --- 0.01333 0.01371 0.01416 0.02226 0.02510 Eigenvalues --- 0.02649 0.02685 0.02698 0.02785 0.02836 Eigenvalues --- 0.02888 0.03168 0.03824 0.04203 0.04838 Eigenvalues --- 0.05111 0.05362 0.05514 0.05789 0.05901 Eigenvalues --- 0.06135 0.06280 0.06818 0.07175 0.08491 Eigenvalues --- 0.09328 0.11015 0.11434 0.13425 0.13832 Eigenvalues --- 0.15975 0.15996 0.15998 0.16077 0.16241 Eigenvalues --- 0.16608 0.17629 0.20525 0.21557 0.21763 Eigenvalues --- 0.22363 0.23013 0.24432 0.24858 0.25087 Eigenvalues --- 0.25872 0.27241 0.28117 0.28711 0.32383 Eigenvalues --- 0.32918 0.34209 0.34273 0.34399 0.34642 Eigenvalues --- 0.35710 0.36150 0.38575 0.39339 0.41071 Eigenvalues --- 0.42364 0.44804 0.47837 0.48382 0.49555 Eigenvalues --- 0.50892 0.51298 0.51342 0.51611 0.55199 Eigenvalues --- 0.56091 0.60792 0.61023 0.63432 0.94065 Eigenvalues --- 1.012451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 = 0.196103 Eigenvector: 1 R1 -0.13411 R2 -0.14857 R3 0.00325 R4 0.06744 R5 0.00926 R6 -0.08777 R7 -0.01340 R8 -0.00302 R9 -0.11077 R10 0.02631 R11 -0.11411 R12 -0.00195 R13 0.03627 R14 -0.21483 R15 0.01728 R16 -0.15185 R17 0.07829 R18 -0.13088 R19 -0.13665 R20 0.03571 R21 -0.13009 R22 -0.00382 R23 0.04318 R24 -0.15932 R25 0.19553 R26 -0.00685 R27 -0.02397 R28 -0.14823 R29 -0.02081 R30 0.05920 A1 -0.01300 A2 0.05598 A3 -0.04300 A4 -0.08608 A5 0.11762 A6 -0.03245 A7 0.10619 A8 -0.05425 A9 -0.05209 A10 0.08030 A11 -0.08171 A12 0.00225 A13 0.00660 A14 0.01339 A15 -0.08243 A16 -0.06963 A17 0.10839 A18 0.03272 A19 -0.09020 A20 -0.10261 A21 0.12439 A22 0.10444 A23 0.08170 A24 -0.13246 A25 0.04715 A26 -0.03670 A27 0.01862 A28 0.02223 A29 0.02120 A30 -0.07266 A31 0.13057 A32 0.07155 A33 -0.06131 A34 -0.14386 A35 -0.02154 A36 0.03240 A37 0.01468 A38 0.05984 A39 -0.04060 A40 -0.02484 A41 0.03499 A42 -0.04401 A43 0.02109 A44 0.04423 A45 -0.06717 A46 -0.05115 A47 0.00803 A48 0.02108 A49 -0.03071 A50 -0.07767 A51 0.30236 A52 0.00312 D1 0.03118 D2 -0.00232 D3 0.01776 D4 -0.01573 D5 -0.02603 D6 -0.01161 D7 -0.01286 D8 0.00156 D9 0.01213 D10 -0.08157 D11 0.04730 D12 -0.04639 D13 0.04990 D14 0.00727 D15 0.03646 D16 -0.00617 D17 -0.00769 D18 0.03518 D19 0.05498 D20 0.09785 D21 -0.05877 D22 0.04031 D23 -0.12251 D24 -0.02343 D25 -0.07345 D26 0.02903 D27 0.07915 D28 -0.09651 D29 0.00597 D30 0.05609 D31 -0.04553 D32 0.05694 D33 0.10706 D34 0.02948 D35 0.03419 D36 -0.02847 D37 0.05731 D38 0.06202 D39 -0.00064 D40 -0.04483 D41 -0.04011 D42 -0.10278 D43 0.03766 D44 0.06381 D45 0.06056 D46 0.09071 D47 -0.00253 D48 0.07613 D49 -0.00195 D50 -0.09519 D51 -0.01653 D52 0.08850 D53 -0.00474 D54 0.07391 D55 -0.07101 D56 -0.11325 D57 -0.20525 D58 0.06754 D59 0.02949 D60 0.02618 D61 0.01963 D62 -0.01841 D63 -0.02173 D64 0.03089 D65 -0.00716 D66 -0.01047 D67 -0.11400 D68 -0.04044 D69 -0.04370 D70 0.01704 D71 -0.08897 D72 0.14643 D73 0.04041 D74 0.03173 D75 -0.07428 D76 0.16300 D77 0.05311 D78 0.23110 D79 -0.01526 D80 0.00005 D81 -0.03598 Cosine: -0.087 < 0.840 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.06138 -0.06138 Cosine: 0.995 > 0.970 Length: 1.068 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.06179749 RMS(Int)= 0.01166961 Iteration 2 RMS(Cart)= 0.01145801 RMS(Int)= 0.00053257 Iteration 3 RMS(Cart)= 0.00049210 RMS(Int)= 0.00017618 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00017618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02975 0.00531 -0.00058 0.01347 0.01289 2.04264 R2 2.03389 0.00560 -0.00064 0.01453 0.01390 2.04778 R3 2.07739 -0.00007 -0.00014 -0.00206 -0.00220 2.07518 R4 2.06659 -0.00168 -0.00005 -0.00915 -0.00920 2.05739 R5 2.07471 0.00010 0.00001 -0.00031 -0.00030 2.07441 R6 2.06245 0.00207 -0.00039 0.00776 0.00737 2.06982 R7 2.06272 0.00087 -0.00024 -0.00005 -0.00029 2.06243 R8 2.08417 0.00021 -0.00016 -0.00100 -0.00116 2.08301 R9 1.90481 0.00517 -0.00046 0.01181 0.01135 1.91615 R10 1.83364 -0.00091 0.00003 -0.00328 -0.00325 1.83039 R11 1.83109 0.00207 -0.00001 0.01353 0.01351 1.84460 R12 1.82774 -0.00033 -0.00008 -0.00089 -0.00097 1.82677 R13 2.55468 -0.00120 0.00014 -0.00440 -0.00423 2.55045 R14 2.72352 0.00757 -0.00098 0.02018 0.01923 2.74275 R15 2.61513 0.00166 0.00026 0.00319 0.00346 2.61860 R16 2.66019 0.00329 -0.00072 0.00952 0.00879 2.66898 R17 2.31051 -0.00234 0.00032 -0.00724 -0.00692 2.30359 R18 2.59178 0.00733 -0.00060 0.01599 0.01534 2.60712 R19 2.63670 0.00593 -0.00061 0.01479 0.01417 2.65087 R20 2.31794 -0.00160 0.00028 -0.00322 -0.00294 2.31501 R21 2.89964 0.00068 -0.00069 0.00555 0.00474 2.90438 R22 2.90139 0.00088 -0.00040 0.00057 0.00015 2.90154 R23 2.70117 -0.00046 0.00065 0.00145 0.00210 2.70327 R24 2.91086 0.00325 0.00000 0.02132 0.02122 2.93208 R25 2.68128 -0.00399 0.00038 -0.02144 -0.02106 2.66023 R26 2.88845 -0.00066 0.00022 0.00169 0.00191 2.89037 R27 2.72795 -0.00042 0.00010 0.00128 0.00154 2.72949 R28 2.76906 0.00555 -0.00034 0.01975 0.01941 2.78848 R29 2.67040 0.00166 0.00031 0.00717 0.00758 2.67798 R30 2.69754 -0.00191 0.00045 -0.00478 -0.00434 2.69320 A1 2.11670 -0.00019 -0.00017 -0.00092 -0.00109 2.11561 A2 2.07852 -0.00131 0.00041 -0.00250 -0.00209 2.07644 A3 2.08796 0.00150 -0.00025 0.00341 0.00316 2.09112 A4 2.10551 0.00174 -0.00066 0.00373 0.00303 2.10854 A5 2.01237 -0.00289 0.00063 -0.00964 -0.00904 2.00333 A6 2.16489 0.00115 0.00001 0.00546 0.00539 2.17028 A7 1.97174 -0.00264 0.00051 -0.00852 -0.00806 1.96368 A8 2.21572 0.00102 -0.00029 0.00254 0.00227 2.21799 A9 2.09566 0.00163 -0.00022 0.00603 0.00583 2.10149 A10 2.00665 -0.00277 0.00060 -0.00530 -0.00479 2.00186 A11 2.11580 0.00200 -0.00065 0.00151 0.00088 2.11668 A12 2.16063 0.00077 0.00006 0.00392 0.00400 2.16463 A13 1.95596 -0.00042 0.00022 -0.00541 -0.00502 1.95094 A14 1.95812 -0.00039 0.00038 -0.00727 -0.00668 1.95144 A15 1.91206 0.00087 -0.00076 -0.00660 -0.00747 1.90459 A16 1.79705 0.00092 0.00033 0.01962 0.01960 1.81665 A17 1.85899 -0.00124 -0.00039 -0.00709 -0.00763 1.85136 A18 1.97738 0.00016 0.00027 0.00798 0.00826 1.98563 A19 1.89739 0.00020 -0.00024 -0.00665 -0.00666 1.89073 A20 1.91598 0.00085 -0.00067 -0.00937 -0.00996 1.90602 A21 1.92712 -0.00058 -0.00078 -0.00396 -0.00493 1.92219 A22 1.78547 -0.00110 0.00068 0.00212 0.00209 1.78756 A23 2.01097 -0.00052 -0.00057 -0.00764 -0.00835 2.00262 A24 1.92124 0.00122 0.00168 0.02546 0.02755 1.94879 A25 1.95231 -0.00132 0.00097 0.00133 0.00227 1.95457 A26 1.85886 0.00119 -0.00071 0.00041 -0.00036 1.85850 A27 1.85466 0.00001 -0.00040 -0.00069 -0.00096 1.85369 A28 2.00130 -0.00025 0.00002 -0.00314 -0.00294 1.99836 A29 1.84549 0.00014 -0.00017 -0.00107 -0.00143 1.84406 A30 1.94724 0.00020 0.00029 0.00341 0.00367 1.95091 A31 1.89477 -0.00234 0.00128 0.00448 0.00577 1.90054 A32 1.83589 -0.00129 -0.00003 -0.00551 -0.00576 1.83013 A33 1.89154 0.00180 -0.00132 -0.00956 -0.01071 1.88083 A34 2.01090 0.00411 -0.00047 0.01595 0.01574 2.02665 A35 1.88084 -0.00012 -0.00001 0.00216 0.00174 1.88258 A36 1.94618 -0.00225 0.00049 -0.00884 -0.00837 1.93781 A37 1.90331 -0.00012 0.00011 0.00133 0.00143 1.90475 A38 1.92369 -0.00139 0.00063 -0.00383 -0.00320 1.92049 A39 1.94280 0.00108 -0.00036 0.00046 0.00009 1.94289 A40 1.89318 0.00042 -0.00006 0.00421 0.00416 1.89735 A41 1.92032 -0.00026 -0.00063 -0.00886 -0.00951 1.91081 A42 1.87990 0.00024 0.00032 0.00676 0.00708 1.88698 A43 2.02882 -0.00052 0.00013 -0.00159 -0.00185 2.02697 A44 2.01318 -0.00139 0.00033 -0.00396 -0.00399 2.00918 A45 2.24008 0.00190 -0.00053 0.00341 0.00234 2.24241 A46 2.08535 0.00093 -0.00078 -0.00393 -0.00534 2.08001 A47 2.05738 -0.00117 -0.00074 -0.01187 -0.01310 2.04428 A48 2.11279 0.00046 0.00050 0.00395 0.00374 2.11653 A49 1.93335 0.00018 0.00006 0.00950 0.00904 1.94240 A50 1.88718 0.00084 0.00023 0.00783 0.00806 1.89524 A51 1.87818 -0.00234 -0.00062 -0.02616 -0.02678 1.85140 A52 1.88367 0.00006 0.00004 -0.00056 -0.00052 1.88314 D1 0.01866 -0.00026 0.00103 0.01530 0.01641 0.03506 D2 3.12773 -0.00010 -0.00003 -0.00254 -0.00262 3.12511 D3 -3.12403 -0.00017 0.00094 0.00990 0.01100 -3.11304 D4 -0.01496 -0.00002 -0.00011 -0.00793 -0.00803 -0.02299 D5 3.09902 0.00052 -0.00083 -0.00099 -0.00183 3.09719 D6 -0.03013 0.00004 -0.00052 -0.00599 -0.00648 -0.03660 D7 -0.04149 0.00043 -0.00075 0.00429 0.00346 -0.03804 D8 3.11254 -0.00004 -0.00044 -0.00071 -0.00119 3.11135 D9 -3.05271 -0.00015 0.00213 0.01340 0.01544 -3.03727 D10 -0.15890 0.00089 -0.00340 -0.03815 -0.04121 -0.20011 D11 0.11983 -0.00037 0.00314 0.03016 0.03325 0.15308 D12 3.01364 0.00067 -0.00238 -0.02139 -0.02340 2.99024 D13 -3.09347 -0.00044 0.00231 0.02494 0.02733 -3.06614 D14 -0.00535 -0.00049 -0.00160 -0.02663 -0.02824 -0.03359 D15 0.03663 -0.00000 0.00202 0.02954 0.03161 0.06824 D16 3.12476 -0.00005 -0.00189 -0.02203 -0.02397 3.10079 D17 -3.09191 -0.00027 0.00062 -0.00379 -0.00312 -3.09503 D18 0.10274 -0.00024 0.00450 0.04733 0.05193 0.15467 D19 0.03538 -0.00044 0.00099 0.00585 0.00696 0.04234 D20 -3.05315 -0.00042 0.00487 0.05697 0.06201 -2.99114 D21 -0.15333 0.00069 -0.00497 -0.04548 -0.05031 -0.20364 D22 -3.03908 -0.00015 0.00085 0.01009 0.01127 -3.02782 D23 3.00298 0.00086 -0.00534 -0.05537 -0.06067 2.94230 D24 0.11723 0.00002 0.00048 0.00019 0.00090 0.11813 D25 -0.62888 0.00071 0.00018 0.03672 0.03686 -0.59202 D26 -2.65471 0.00020 0.00071 0.04902 0.04981 -2.60490 D27 1.54434 -0.00028 -0.00150 0.02050 0.01912 1.56346 D28 1.47892 0.00060 0.00094 0.03723 0.03825 1.51717 D29 -0.54691 0.00009 0.00146 0.04953 0.05120 -0.49572 D30 -2.63105 -0.00040 -0.00074 0.02101 0.02052 -2.61054 D31 -2.71965 0.00068 0.00124 0.05240 0.05353 -2.66612 D32 1.53771 0.00017 0.00176 0.06471 0.06647 1.60418 D33 -0.54643 -0.00031 -0.00044 0.03618 0.03579 -0.51064 D34 -1.65548 -0.00055 0.00102 -0.02950 -0.02854 -1.68402 D35 0.46341 -0.00019 0.00085 -0.03027 -0.02945 0.43396 D36 2.61621 0.00001 0.00110 -0.02872 -0.02771 2.58850 D37 2.52139 -0.00042 0.00037 -0.03131 -0.03107 2.49031 D38 -1.64291 -0.00005 0.00020 -0.03208 -0.03198 -1.67489 D39 0.50990 0.00014 0.00046 -0.03054 -0.03024 0.47965 D40 0.52082 0.00044 0.00052 -0.03791 -0.03745 0.48337 D41 2.63971 0.00080 0.00035 -0.03869 -0.03836 2.60135 D42 -1.49067 0.00100 0.00061 -0.03714 -0.03662 -1.52729 D43 1.11099 -0.00013 0.00057 0.02992 0.03044 1.14143 D44 -3.05321 -0.00088 0.00015 0.01545 0.01586 -3.03735 D45 -1.09003 -0.00043 0.00045 0.03875 0.03900 -1.05103 D46 2.63757 -0.00081 -0.00212 -0.03755 -0.03952 2.59805 D47 0.58469 -0.00009 -0.00270 -0.04370 -0.04634 0.53835 D48 -1.60042 0.00001 -0.00300 -0.04530 -0.04817 -1.64859 D49 -1.63328 -0.00079 -0.00232 -0.04792 -0.05010 -1.68338 D50 2.59703 -0.00006 -0.00290 -0.05407 -0.05693 2.54010 D51 0.41192 0.00003 -0.00320 -0.05567 -0.05876 0.35316 D52 0.51274 -0.00143 -0.00181 -0.04303 -0.04469 0.46805 D53 -1.54013 -0.00071 -0.00239 -0.04918 -0.05152 -1.59165 D54 2.55794 -0.00061 -0.00269 -0.05078 -0.05335 2.50460 D55 2.07112 0.00171 0.02701 0.24241 0.26945 2.34058 D56 -0.08647 0.00231 0.02843 0.26036 0.28846 0.20199 D57 -2.09387 0.00319 0.02678 0.24486 0.27193 -1.82194 D58 -2.94384 -0.00109 -0.00019 0.03943 0.03921 -2.90463 D59 1.25671 -0.00039 -0.00066 0.03750 0.03682 1.29353 D60 -0.82123 -0.00045 -0.00005 0.04194 0.04185 -0.77938 D61 1.17008 -0.00013 -0.00092 0.03952 0.03853 1.20861 D62 -0.91256 0.00058 -0.00139 0.03759 0.03614 -0.87642 D63 -2.99050 0.00052 -0.00078 0.04202 0.04117 -2.94933 D64 -0.92720 -0.00029 -0.00094 0.04061 0.03976 -0.88744 D65 -3.00984 0.00042 -0.00140 0.03868 0.03736 -2.97247 D66 1.19541 0.00036 -0.00080 0.04311 0.04240 1.23781 D67 -2.34039 0.00188 -0.00340 -0.00124 -0.00477 -2.34515 D68 -0.26304 0.00045 -0.00256 -0.00058 -0.00333 -0.26636 D69 1.92358 0.00036 -0.00246 -0.00308 -0.00567 1.91791 D70 0.35038 -0.00059 0.00626 0.04012 0.04645 0.39683 D71 -3.04308 0.00054 0.00052 -0.01350 -0.01288 -3.05596 D72 2.43608 -0.00202 0.00757 0.05111 0.05882 2.49490 D73 -0.95739 -0.00090 0.00183 -0.00251 -0.00051 -0.95790 D74 -1.69629 -0.00083 0.00760 0.05920 0.06655 -1.62973 D75 1.19343 0.00029 0.00186 0.00558 0.00722 1.20066 D76 1.95014 -0.00224 0.00453 0.03649 0.04110 1.99124 D77 -0.09716 -0.00038 0.00372 0.03513 0.03907 -0.05809 D78 -2.32036 -0.00398 0.00399 0.01926 0.02346 -2.29689 D79 -0.33680 -0.00017 0.01445 0.11433 0.12877 -0.20803 D80 1.77517 0.00022 0.01392 0.11033 0.12427 1.89945 D81 -2.44748 0.00073 0.01368 0.11440 0.12807 -2.31941 Item Value Threshold Converged? Maximum Force 0.007574 0.002500 NO RMS Force 0.001754 0.001667 NO Maximum Displacement 0.370370 0.010000 NO RMS Displacement 0.065756 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.465096 0.000000 3 H 7.827515 5.867973 0.000000 4 H 5.972536 4.390981 2.363977 0.000000 5 H 7.173430 5.166822 2.802389 3.904202 0.000000 6 H 4.428107 2.067770 3.982165 3.013685 3.562259 7 H 6.642519 5.381036 2.934680 2.792132 3.027110 8 H 8.151267 6.551924 2.398708 3.644127 2.532300 9 H 4.217291 4.761371 6.436367 4.428760 6.689581 10 H 8.234245 5.905237 2.352088 4.033971 2.417169 11 H 6.872160 4.682281 2.890893 2.733710 4.226475 12 H 7.172212 6.156659 4.605820 4.802886 3.363020 13 C 1.080918 2.119905 6.887083 4.975531 6.406666 14 C 2.121801 1.083639 5.719493 3.974076 5.233696 15 C 2.189690 3.419424 7.104419 5.045948 6.895160 16 C 3.918521 3.351786 4.669779 2.697209 4.866237 17 C 6.961164 4.882415 1.098140 2.144758 2.196527 18 C 5.836091 3.893843 2.195581 1.088724 3.325148 19 C 6.562044 4.648854 2.194611 2.863064 1.097729 20 C 4.559478 2.544448 3.343891 2.168918 3.151662 21 C 7.121222 5.600801 2.654405 3.266524 2.120674 22 N 3.375002 3.748769 6.036208 3.982333 6.126578 23 N 3.394628 2.086456 4.470472 2.650229 4.365528 24 O 2.710319 4.494737 8.242910 6.149145 8.042942 25 O 5.135853 4.389336 4.013651 2.275265 4.575259 26 O 5.170403 3.286921 3.291013 2.930590 2.043631 27 O 7.500417 5.178211 2.069206 3.265150 2.599177 28 O 6.161114 4.148554 3.012367 2.054777 4.388839 29 O 7.332724 6.005875 3.987663 4.550837 2.476204 6 7 8 9 10 6 H 0.000000 7 H 4.282378 0.000000 8 H 5.050066 1.787399 0.000000 9 H 5.293600 4.445279 6.222678 0.000000 10 H 3.878817 4.548821 3.772312 7.966904 0.000000 11 H 2.831109 4.940844 5.073794 6.776351 2.915397 12 H 5.395895 2.130726 2.628818 5.347996 5.570256 13 C 3.785265 5.635620 7.187222 3.300222 7.493655 14 C 2.436713 4.833997 6.218832 3.679851 6.171938 15 C 4.697844 5.461120 7.173468 2.069949 8.114693 16 C 3.355746 3.127762 4.799237 2.029573 5.990685 17 C 2.946110 2.905246 2.743093 6.093555 1.966705 18 C 2.169722 3.167733 3.763039 5.066678 3.226053 19 C 3.037138 2.162031 2.153153 5.726204 2.663957 20 C 1.095303 3.239770 4.182127 4.525557 3.821220 21 C 4.283238 1.091390 1.102279 5.414258 3.852436 22 N 4.390188 4.272125 6.022610 1.013985 7.344447 23 N 2.050852 3.597685 4.996643 3.247529 5.279679 24 O 5.903521 6.444490 8.198604 2.480934 9.324277 25 O 3.902012 2.235538 3.923441 2.449802 5.701812 26 O 2.038390 2.657831 3.391366 4.958971 3.549738 27 O 3.114094 4.278442 3.863952 7.279699 0.968599 28 O 2.500018 4.556097 5.016132 5.886429 3.571645 29 O 4.984721 2.086452 2.072196 5.850307 4.705572 11 12 13 14 15 11 H 0.000000 12 H 6.629150 0.000000 13 C 6.138808 6.312662 0.000000 14 C 4.887549 5.681269 1.349639 0.000000 15 C 6.752454 6.166739 1.451401 2.424012 0.000000 16 C 4.879078 4.392590 2.838817 2.404821 2.514579 17 C 2.377262 4.435171 6.079029 4.842521 6.468179 18 C 1.922397 4.946232 4.932226 3.740474 5.305720 19 C 3.698214 3.100046 5.701493 4.548607 6.066672 20 C 2.949088 4.522379 3.716486 2.441788 4.317755 21 C 4.869829 1.952522 6.178427 5.241911 6.206544 22 N 6.090790 5.221383 2.381383 2.666894 1.412364 23 N 4.057669 4.789647 2.419109 1.385701 2.855516 24 O 7.923809 7.013793 2.392926 3.571879 1.219008 25 O 4.869390 3.812437 4.058088 3.541378 3.603572 26 O 3.810374 3.402129 4.369188 3.210304 4.900738 27 O 1.995020 5.558535 6.747266 5.421927 7.372373 28 O 0.976121 6.347429 5.376285 4.195579 5.893626 29 O 6.050605 0.966685 6.483968 5.674474 6.521889 16 17 18 19 20 16 C 0.000000 17 C 4.170461 0.000000 18 C 3.128910 1.536930 0.000000 19 C 3.882999 1.535430 2.422476 0.000000 20 C 2.508777 2.407350 1.551591 2.362403 0.000000 21 C 3.932966 2.577707 3.325820 1.529516 3.379311 22 N 1.379628 5.547201 4.446188 5.192247 3.720082 23 N 1.402780 3.700980 2.569171 3.503691 1.475598 24 O 3.588900 7.650948 6.483331 7.218993 5.534907 25 O 1.225048 3.774964 2.996462 3.525106 2.867842 26 O 3.065276 2.375041 2.400970 1.444383 1.417125 27 O 5.284124 1.430506 2.371937 2.484836 3.076145 28 O 4.054493 2.480909 1.407732 3.658562 2.449767 29 O 4.591213 3.782987 4.526781 2.392941 4.187607 21 22 23 24 25 21 C 0.000000 22 N 5.134047 0.000000 23 N 4.087127 2.342749 0.000000 24 O 7.242376 2.285507 4.070846 0.000000 25 O 3.210372 2.271352 2.321995 4.550865 0.000000 26 O 2.462725 4.257214 2.384600 6.072618 3.169457 27 O 3.783919 6.625146 4.518523 8.584644 5.080152 28 O 4.690020 5.213394 3.307842 7.042264 4.110480 29 O 1.425182 5.595976 4.747506 7.473685 4.034445 26 27 28 29 26 O 0.000000 27 O 3.122305 0.000000 28 O 3.556336 2.611356 0.000000 29 O 2.956183 4.786485 5.893066 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.846160 -1.130153 -1.877570 2 1 0 1.438623 -1.658136 -1.918791 3 1 0 -3.253906 -0.170022 1.274764 4 1 0 -0.975115 -0.695267 1.620625 5 1 0 -3.012100 0.893783 -1.306560 6 1 0 -0.501691 -1.631516 -1.204548 7 1 0 -1.298667 1.991814 0.934394 8 1 0 -3.074152 2.187363 0.869524 9 1 0 3.030851 1.191733 1.547289 10 1 0 -4.294779 -1.045033 -0.644417 11 1 0 -2.341226 -2.825208 0.586092 12 1 0 -1.299522 3.645477 -0.409255 13 6 0 3.177913 -0.747533 -1.118997 14 6 0 1.856464 -1.020316 -1.148812 15 6 0 3.720008 0.080486 -0.057355 16 6 0 1.358457 0.350702 0.763114 17 6 0 -2.708769 -0.486001 0.375379 18 6 0 -1.376862 -1.168090 0.725998 19 6 0 -2.297980 0.711817 -0.492969 20 6 0 -0.484441 -0.802122 -0.489357 21 6 0 -2.163013 2.031030 0.269187 22 7 0 2.721979 0.551945 0.823801 23 7 0 0.945731 -0.580215 -0.201688 24 8 0 4.888001 0.384485 0.113978 25 8 0 0.593374 0.949220 1.509551 26 8 0 -1.056775 0.328194 -1.124228 27 8 0 -3.483624 -1.465245 -0.322497 28 8 0 -1.458837 -2.561399 0.909519 29 8 0 -2.035778 3.082646 -0.684259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8094074 0.3071356 0.2595507 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1315.2668419017 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.004737739 A.U. after 13 cycles Convg = 0.7804D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003678201 RMS 0.001015375 Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.04D-01 RLast= 6.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00042 0.00271 0.00375 0.00623 0.01340 Eigenvalues --- 0.01368 0.01417 0.02281 0.02510 0.02650 Eigenvalues --- 0.02686 0.02706 0.02776 0.02839 0.02920 Eigenvalues --- 0.03199 0.03800 0.04203 0.04848 0.05099 Eigenvalues --- 0.05315 0.05372 0.05754 0.05878 0.06135 Eigenvalues --- 0.06298 0.06708 0.07409 0.08820 0.09814 Eigenvalues --- 0.11097 0.12340 0.13109 0.13610 0.14398 Eigenvalues --- 0.15938 0.15997 0.16037 0.16081 0.16351 Eigenvalues --- 0.17330 0.18256 0.20770 0.21645 0.22230 Eigenvalues --- 0.22483 0.24184 0.24702 0.25096 0.25434 Eigenvalues --- 0.26290 0.27499 0.28740 0.29093 0.33003 Eigenvalues --- 0.33766 0.34260 0.34398 0.34638 0.35002 Eigenvalues --- 0.36048 0.38243 0.39076 0.40700 0.41340 Eigenvalues --- 0.42855 0.46023 0.48349 0.48799 0.50141 Eigenvalues --- 0.51026 0.51336 0.51406 0.51798 0.56176 Eigenvalues --- 0.58109 0.60828 0.61076 0.77304 0.94160 Eigenvalues --- 1.014491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.15037 -0.15037 Cosine: 0.979 > 0.970 Length: 1.026 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02805283 RMS(Int)= 0.00099265 Iteration 2 RMS(Cart)= 0.00105303 RMS(Int)= 0.00011791 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00011790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04264 0.00044 0.00194 0.00255 0.00449 2.04713 R2 2.04778 0.00040 0.00209 0.00227 0.00436 2.05214 R3 2.07518 0.00036 -0.00033 0.00005 -0.00028 2.07490 R4 2.05739 0.00168 -0.00138 0.00401 0.00263 2.06002 R5 2.07441 0.00013 -0.00005 0.00118 0.00113 2.07554 R6 2.06982 -0.00053 0.00111 -0.00191 -0.00080 2.06902 R7 2.06243 0.00082 -0.00004 0.00278 0.00273 2.06516 R8 2.08301 0.00005 -0.00018 -0.00062 -0.00079 2.08222 R9 1.91615 -0.00003 0.00171 0.00232 0.00403 1.92018 R10 1.83039 0.00020 -0.00049 -0.00021 -0.00070 1.82968 R11 1.84460 -0.00206 0.00203 -0.00190 0.00014 1.84474 R12 1.82677 -0.00016 -0.00015 -0.00070 -0.00084 1.82593 R13 2.55045 -0.00026 -0.00064 -0.00150 -0.00215 2.54830 R14 2.74275 0.00136 0.00289 0.00548 0.00836 2.75111 R15 2.61860 0.00095 0.00052 0.00539 0.00591 2.62450 R16 2.66898 0.00052 0.00132 -0.00330 -0.00197 2.66701 R17 2.30359 0.00081 -0.00104 0.00021 -0.00083 2.30276 R18 2.60712 0.00103 0.00231 0.00812 0.01043 2.61755 R19 2.65087 -0.00113 0.00213 0.00136 0.00351 2.65438 R20 2.31501 -0.00138 -0.00044 -0.00342 -0.00386 2.31114 R21 2.90438 0.00117 0.00071 -0.00175 -0.00101 2.90336 R22 2.90154 -0.00057 0.00002 0.00243 0.00230 2.90385 R23 2.70327 -0.00021 0.00032 0.00239 0.00270 2.70597 R24 2.93208 -0.00048 0.00319 -0.00093 0.00243 2.93451 R25 2.66023 0.00027 -0.00317 -0.00317 -0.00634 2.65389 R26 2.89037 -0.00067 0.00029 -0.00266 -0.00238 2.88799 R27 2.72949 -0.00077 0.00023 -0.00277 -0.00267 2.72682 R28 2.78848 -0.00119 0.00292 0.00071 0.00363 2.79211 R29 2.67798 -0.00098 0.00114 0.00014 0.00135 2.67932 R30 2.69320 0.00045 -0.00065 0.00088 0.00023 2.69343 A1 2.11561 0.00053 -0.00016 0.00136 0.00121 2.11683 A2 2.07644 -0.00089 -0.00031 -0.00294 -0.00324 2.07320 A3 2.09112 0.00036 0.00048 0.00155 0.00196 2.09308 A4 2.10854 0.00165 0.00046 0.00467 0.00514 2.11368 A5 2.00333 -0.00101 -0.00136 -0.00253 -0.00387 1.99946 A6 2.17028 -0.00062 0.00081 -0.00198 -0.00122 2.16906 A7 1.96368 -0.00120 -0.00121 -0.00139 -0.00265 1.96103 A8 2.21799 0.00074 0.00034 -0.00099 -0.00065 2.21734 A9 2.10149 0.00046 0.00088 0.00244 0.00333 2.10482 A10 2.00186 -0.00168 -0.00072 -0.00635 -0.00708 1.99479 A11 2.11668 0.00293 0.00013 0.00656 0.00669 2.12337 A12 2.16463 -0.00125 0.00060 -0.00022 0.00037 2.16501 A13 1.95094 -0.00012 -0.00076 -0.00535 -0.00592 1.94502 A14 1.95144 0.00038 -0.00100 -0.00035 -0.00124 1.95021 A15 1.90459 0.00126 -0.00112 0.00624 0.00503 1.90962 A16 1.81665 -0.00034 0.00295 -0.00009 0.00242 1.81907 A17 1.85136 -0.00057 -0.00115 0.00103 -0.00006 1.85130 A18 1.98563 -0.00077 0.00124 -0.00206 -0.00070 1.98494 A19 1.89073 0.00117 -0.00100 -0.00191 -0.00288 1.88785 A20 1.90602 0.00108 -0.00150 -0.01633 -0.01778 1.88824 A21 1.92219 -0.00127 -0.00074 0.00689 0.00614 1.92833 A22 1.78756 -0.00102 0.00031 0.00267 0.00269 1.79025 A23 2.00262 -0.00066 -0.00126 0.00102 -0.00024 2.00238 A24 1.94879 0.00087 0.00414 0.00599 0.01023 1.95903 A25 1.95457 -0.00133 0.00034 -0.01463 -0.01421 1.94036 A26 1.85850 0.00118 -0.00005 0.00782 0.00766 1.86616 A27 1.85369 -0.00011 -0.00014 0.00570 0.00577 1.85946 A28 1.99836 -0.00025 -0.00044 0.00132 0.00108 1.99944 A29 1.84406 0.00085 -0.00022 0.01124 0.01061 1.85467 A30 1.95091 -0.00041 0.00055 -0.01182 -0.01114 1.93977 A31 1.90054 -0.00140 0.00087 0.01123 0.01203 1.91257 A32 1.83013 -0.00024 -0.00087 -0.00265 -0.00347 1.82666 A33 1.88083 0.00151 -0.00161 0.02049 0.01887 1.89970 A34 2.02665 -0.00052 0.00237 -0.01201 -0.00962 2.01703 A35 1.88258 0.00117 0.00026 -0.00102 -0.00116 1.88142 A36 1.93781 -0.00043 -0.00126 -0.01269 -0.01399 1.92382 A37 1.90475 -0.00035 0.00022 -0.00520 -0.00502 1.89972 A38 1.92049 -0.00118 -0.00048 -0.01018 -0.01067 1.90981 A39 1.94289 0.00110 0.00001 0.00726 0.00729 1.95018 A40 1.89735 0.00004 0.00063 0.00007 0.00067 1.89801 A41 1.91081 0.00012 -0.00143 0.00369 0.00224 1.91306 A42 1.88698 0.00026 0.00107 0.00436 0.00543 1.89241 A43 2.02697 -0.00025 -0.00028 0.00056 -0.00001 2.02696 A44 2.00918 -0.00137 -0.00060 -0.00769 -0.00856 2.00062 A45 2.24241 0.00165 0.00035 0.00418 0.00420 2.24661 A46 2.08001 0.00161 -0.00080 0.00497 0.00408 2.08409 A47 2.04428 0.00246 -0.00197 0.00771 0.00569 2.04997 A48 2.11653 -0.00368 0.00056 -0.00831 -0.00786 2.10867 A49 1.94240 -0.00080 0.00136 -0.00034 0.00024 1.94263 A50 1.89524 0.00123 0.00121 0.00485 0.00607 1.90130 A51 1.85140 0.00065 -0.00403 0.02153 0.01750 1.86891 A52 1.88314 0.00078 -0.00008 0.00572 0.00564 1.88878 D1 0.03506 -0.00061 0.00247 0.00131 0.00380 0.03887 D2 3.12511 0.00013 -0.00039 0.00534 0.00493 3.13004 D3 -3.11304 -0.00053 0.00165 -0.00506 -0.00338 -3.11642 D4 -0.02299 0.00021 -0.00121 -0.00103 -0.00226 -0.02525 D5 3.09719 0.00052 -0.00028 0.01425 0.01396 3.11115 D6 -0.03660 0.00013 -0.00097 0.00480 0.00386 -0.03275 D7 -0.03804 0.00044 0.00052 0.02047 0.02095 -0.01709 D8 3.11135 0.00005 -0.00018 0.01102 0.01085 3.12220 D9 -3.03727 0.00010 0.00232 -0.00895 -0.00666 -3.04392 D10 -0.20011 0.00084 -0.00620 0.00482 -0.00129 -0.20140 D11 0.15308 -0.00067 0.00500 -0.01295 -0.00795 0.14513 D12 2.99024 0.00007 -0.00352 0.00082 -0.00259 2.98765 D13 -3.06614 -0.00077 0.00411 0.00519 0.00939 -3.05674 D14 -0.03359 -0.00045 -0.00425 -0.03007 -0.03433 -0.06792 D15 0.06824 -0.00041 0.00475 0.01392 0.01874 0.08698 D16 3.10079 -0.00009 -0.00360 -0.02134 -0.02498 3.07581 D17 -3.09503 0.00009 -0.00047 -0.01781 -0.01818 -3.11321 D18 0.15467 -0.00028 0.00781 0.01673 0.02456 0.17923 D19 0.04234 -0.00124 0.00105 -0.02207 -0.02092 0.02142 D20 -2.99114 -0.00161 0.00932 0.01247 0.02183 -2.96932 D21 -0.20364 0.00083 -0.00756 0.00620 -0.00128 -0.20492 D22 -3.02782 -0.00109 0.00169 -0.01115 -0.00935 -3.03717 D23 2.94230 0.00219 -0.00912 0.01058 0.00151 2.94382 D24 0.11813 0.00027 0.00014 -0.00677 -0.00656 0.11157 D25 -0.59202 0.00085 0.00554 -0.00485 0.00069 -0.59132 D26 -2.60490 -0.00036 0.00749 0.01307 0.02058 -2.58432 D27 1.56346 -0.00038 0.00288 0.00339 0.00632 1.56978 D28 1.51717 0.00103 0.00575 -0.00817 -0.00244 1.51473 D29 -0.49572 -0.00017 0.00770 0.00974 0.01744 -0.47827 D30 -2.61054 -0.00019 0.00309 0.00007 0.00319 -2.60735 D31 -2.66612 -0.00026 0.00805 -0.01009 -0.00209 -2.66821 D32 1.60418 -0.00147 0.01000 0.00783 0.01779 1.62197 D33 -0.51064 -0.00149 0.00538 -0.00185 0.00353 -0.50711 D34 -1.68402 -0.00061 -0.00429 -0.04199 -0.04639 -1.73042 D35 0.43396 -0.00026 -0.00443 -0.04199 -0.04646 0.38749 D36 2.58850 -0.00031 -0.00417 -0.04795 -0.05216 2.53634 D37 2.49031 -0.00046 -0.00467 -0.03532 -0.04012 2.45019 D38 -1.67489 -0.00011 -0.00481 -0.03532 -0.04019 -1.71509 D39 0.47965 -0.00016 -0.00455 -0.04128 -0.04589 0.43376 D40 0.48337 0.00080 -0.00563 -0.03549 -0.04118 0.44219 D41 2.60135 0.00114 -0.00577 -0.03550 -0.04124 2.56010 D42 -1.52729 0.00109 -0.00551 -0.04146 -0.04695 -1.57424 D43 1.14143 -0.00037 0.00458 0.01959 0.02415 1.16558 D44 -3.03735 -0.00015 0.00238 0.01719 0.01979 -3.01756 D45 -1.05103 -0.00130 0.00586 0.01665 0.02232 -1.02871 D46 2.59805 -0.00186 -0.00594 0.00581 -0.00014 2.59791 D47 0.53835 -0.00018 -0.00697 0.00874 0.00178 0.54013 D48 -1.64859 -0.00018 -0.00724 0.03548 0.02823 -1.62035 D49 -1.68338 -0.00059 -0.00753 -0.00164 -0.00918 -1.69256 D50 2.54010 0.00109 -0.00856 0.00129 -0.00726 2.53285 D51 0.35316 0.00109 -0.00884 0.02804 0.01920 0.37236 D52 0.46805 -0.00156 -0.00672 0.00437 -0.00232 0.46573 D53 -1.59165 0.00011 -0.00775 0.00730 -0.00040 -1.59205 D54 2.50460 0.00011 -0.00802 0.03405 0.02605 2.53065 D55 2.34058 0.00143 0.04052 0.10029 0.14079 2.48137 D56 0.20199 0.00136 0.04337 0.09669 0.13997 0.34196 D57 -1.82194 0.00250 0.04089 0.08835 0.12936 -1.69259 D58 -2.90463 -0.00133 0.00590 -0.04394 -0.03805 -2.94268 D59 1.29353 -0.00022 0.00554 -0.03158 -0.02607 1.26745 D60 -0.77938 -0.00054 0.00629 -0.03850 -0.03223 -0.81161 D61 1.20861 -0.00034 0.00579 -0.03190 -0.02624 1.18237 D62 -0.87642 0.00076 0.00543 -0.01954 -0.01427 -0.89069 D63 -2.94933 0.00045 0.00619 -0.02646 -0.02042 -2.96975 D64 -0.88744 -0.00098 0.00598 -0.03869 -0.03253 -0.91997 D65 -2.97247 0.00013 0.00562 -0.02634 -0.02055 -2.99303 D66 1.23781 -0.00018 0.00638 -0.03325 -0.02671 1.21110 D67 -2.34515 0.00207 -0.00072 0.06981 0.06909 -2.27606 D68 -0.26636 0.00091 -0.00050 0.06127 0.06078 -0.20558 D69 1.91791 0.00093 -0.00085 0.06324 0.06238 1.98029 D70 0.39683 0.00025 0.00698 -0.02710 -0.02010 0.37673 D71 -3.05596 0.00201 -0.00194 -0.01048 -0.01240 -3.06837 D72 2.49490 -0.00200 0.00884 -0.02197 -0.01313 2.48177 D73 -0.95790 -0.00023 -0.00008 -0.00535 -0.00543 -0.96332 D74 -1.62973 -0.00118 0.01001 -0.04356 -0.03357 -1.66330 D75 1.20066 0.00058 0.00109 -0.02695 -0.02587 1.17479 D76 1.99124 -0.00172 0.00618 -0.03305 -0.02675 1.96449 D77 -0.05809 -0.00149 0.00587 -0.05656 -0.05058 -0.10867 D78 -2.29689 -0.00138 0.00353 -0.03127 -0.02773 -2.32463 D79 -0.20803 0.00005 0.01936 0.02714 0.04651 -0.16152 D80 1.89945 0.00040 0.01869 0.02775 0.04643 1.94588 D81 -2.31941 0.00067 0.01926 0.03242 0.05167 -2.26774 Item Value Threshold Converged? Maximum Force 0.003678 0.002500 NO RMS Force 0.001015 0.001667 YES Maximum Displacement 0.154293 0.010000 NO RMS Displacement 0.027946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.472324 0.000000 3 H 7.820971 5.872595 0.000000 4 H 5.945974 4.370907 2.355266 0.000000 5 H 7.186726 5.170530 2.810159 3.897221 0.000000 6 H 4.434155 2.068018 3.994135 3.012194 3.533325 7 H 6.704815 5.437819 2.883202 2.812158 3.029821 8 H 8.196339 6.591001 2.407557 3.703959 2.527270 9 H 4.221731 4.766790 6.387548 4.392352 6.689402 10 H 8.265164 5.936587 2.370678 4.038402 2.391651 11 H 6.806533 4.600991 2.968605 2.777505 4.187462 12 H 7.165576 6.148633 4.596972 4.802121 3.376494 13 C 1.083294 2.123855 6.871914 4.944564 6.414018 14 C 2.123485 1.085946 5.714040 3.950249 5.239015 15 C 2.193578 3.427735 7.076771 5.013770 6.901136 16 C 3.927286 3.358428 4.629139 2.659660 4.860420 17 C 6.972512 4.898031 1.097992 2.143172 2.187892 18 C 5.835335 3.893007 2.190762 1.090117 3.310173 19 C 6.580834 4.667932 2.194696 2.863307 1.098329 20 C 4.569613 2.552353 3.339203 2.157910 3.132574 21 C 7.162830 5.639228 2.644983 3.299718 2.125816 22 N 3.377008 3.752877 5.998462 3.944561 6.133435 23 N 3.398879 2.088517 4.453139 2.624171 4.358926 24 O 2.711847 4.502111 8.211788 6.117885 8.047727 25 O 5.142453 4.392775 3.960007 2.244544 4.562834 26 O 5.186052 3.316280 3.285311 2.906231 2.047152 27 O 7.535966 5.215324 2.073933 3.266216 2.576532 28 O 6.165910 4.150927 3.007627 2.057225 4.362614 29 O 7.355497 6.026235 3.991954 4.566772 2.501931 6 7 8 9 10 6 H 0.000000 7 H 4.311596 0.000000 8 H 5.069209 1.785033 0.000000 9 H 5.292658 4.485367 6.263450 0.000000 10 H 3.900704 4.517611 3.734576 7.955727 0.000000 11 H 2.770737 4.973746 5.135384 6.760297 2.930409 12 H 5.365854 2.140029 2.648763 5.344064 5.554616 13 C 3.786823 5.694395 7.230365 3.303585 7.513966 14 C 2.439007 4.893489 6.262656 3.683276 6.195811 15 C 4.702336 5.514488 7.216492 2.070689 8.125425 16 C 3.353740 3.173423 4.839146 2.030801 5.981893 17 C 2.961488 2.885706 2.750235 6.072046 1.971743 18 C 2.179419 3.188806 3.803426 5.054143 3.227547 19 C 3.036485 2.154230 2.152238 5.718839 2.660673 20 C 1.094879 3.273617 4.209532 4.524418 3.829193 21 C 4.298380 1.092837 1.101861 5.440718 3.829798 22 N 4.389868 4.327471 6.071977 1.016117 7.343391 23 N 2.049545 3.648261 5.036612 3.248319 5.287114 24 O 5.907924 6.494002 8.239230 2.484396 9.333259 25 O 3.895861 2.268746 3.962082 2.453400 5.677263 26 O 2.052282 2.647853 3.383960 4.925864 3.579420 27 O 3.148516 4.259596 3.844382 7.272501 0.968227 28 O 2.523347 4.571387 5.045651 5.879035 3.570436 29 O 4.978270 2.092728 2.073582 5.862298 4.697602 11 12 13 14 15 11 H 0.000000 12 H 6.628170 0.000000 13 C 6.078232 6.304709 0.000000 14 C 4.825388 5.674017 1.348500 0.000000 15 C 6.713615 6.156862 1.455824 2.428289 0.000000 16 C 4.856587 4.385043 2.845197 2.411990 2.521143 17 C 2.410636 4.427300 6.082526 4.852063 6.463761 18 C 1.931466 4.944853 4.926740 3.739274 5.300384 19 C 3.697361 3.088543 5.713717 4.564238 6.072127 20 C 2.907934 4.503950 3.722122 2.450319 4.323622 21 C 4.904427 1.956084 6.216782 5.282138 6.240761 22 N 6.061225 5.226652 2.382107 2.668989 1.411320 23 N 4.015527 4.777796 2.420097 1.388826 2.859390 24 O 7.888410 6.999977 2.396200 3.574863 1.218567 25 O 4.869225 3.807740 4.062369 3.546142 3.608630 26 O 3.793444 3.348524 4.374142 3.223903 4.889651 27 O 2.002390 5.548420 6.772338 5.451284 7.388082 28 O 0.976192 6.341881 5.376125 4.198827 5.895469 29 O 6.063310 0.966239 6.503675 5.695130 6.536976 16 17 18 19 20 16 C 0.000000 17 C 4.151715 0.000000 18 C 3.116059 1.536394 0.000000 19 C 3.876155 1.536649 2.425303 0.000000 20 C 2.506499 2.410545 1.552878 2.362009 0.000000 21 C 3.961785 2.578570 3.353323 1.528259 3.401844 22 N 1.385150 5.534057 4.434408 5.195260 3.721727 23 N 1.404635 3.698647 2.564153 3.506803 1.477519 24 O 3.595666 7.644582 6.478421 7.221591 5.540154 25 O 1.223004 3.744412 2.982604 3.506673 2.860533 26 O 3.034589 2.384432 2.401582 1.442973 1.417837 27 O 5.279374 1.431937 2.372566 2.486488 3.092033 28 O 4.047386 2.477488 1.404378 3.657016 2.456586 29 O 4.603056 3.789091 4.541943 2.396690 4.191514 21 22 23 24 25 21 C 0.000000 22 N 5.172682 0.000000 23 N 4.120174 2.343611 0.000000 24 O 7.272840 2.286365 4.074643 0.000000 25 O 3.231602 2.278752 2.322124 4.557019 0.000000 26 O 2.451210 4.237422 2.375262 6.057397 3.122296 27 O 3.774611 6.626995 4.531545 8.599120 5.059079 28 O 4.709404 5.204094 3.309063 7.046059 4.101039 29 O 1.425301 5.620303 4.759987 7.484069 4.041386 26 27 28 29 26 O 0.000000 27 O 3.159919 0.000000 28 O 3.567420 2.608385 0.000000 29 O 2.933383 4.787457 5.902628 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.869386 -1.113980 -1.872163 2 1 0 1.457709 -1.654984 -1.931429 3 1 0 -3.217068 -0.179015 1.302045 4 1 0 -0.942186 -0.712483 1.598022 5 1 0 -3.018938 0.854932 -1.303468 6 1 0 -0.491131 -1.612992 -1.240806 7 1 0 -1.354323 1.994477 0.957131 8 1 0 -3.125792 2.182838 0.844169 9 1 0 3.016710 1.189765 1.561307 10 1 0 -4.300163 -1.045588 -0.620473 11 1 0 -2.278087 -2.867869 0.464789 12 1 0 -1.304259 3.627743 -0.424773 13 6 0 3.191182 -0.738403 -1.115520 14 6 0 1.872294 -1.016354 -1.157125 15 6 0 3.724354 0.095337 -0.047798 16 6 0 1.350545 0.346198 0.763534 17 6 0 -2.697609 -0.495264 0.387860 18 6 0 -1.362978 -1.184741 0.710181 19 6 0 -2.301181 0.705153 -0.485716 20 6 0 -0.480541 -0.799457 -0.508134 21 6 0 -2.200031 2.031906 0.265996 22 7 0 2.719937 0.540791 0.837945 23 7 0 0.950677 -0.579206 -0.214594 24 8 0 4.888508 0.411101 0.125244 25 8 0 0.577029 0.937097 1.503973 26 8 0 -1.043099 0.358768 -1.101685 27 8 0 -3.491730 -1.469692 -0.297928 28 8 0 -1.447737 -2.575411 0.886618 29 8 0 -2.055767 3.080614 -0.688406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8092912 0.3066698 0.2588482 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1314.6735305289 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.005662913 A.U. after 12 cycles Convg = 0.7628D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003887777 RMS 0.001010574 Step number 13 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00272 0.00408 0.00509 0.01324 Eigenvalues --- 0.01371 0.01461 0.02293 0.02474 0.02592 Eigenvalues --- 0.02664 0.02698 0.02773 0.02845 0.02945 Eigenvalues --- 0.03240 0.03712 0.04215 0.04740 0.04908 Eigenvalues --- 0.05238 0.05322 0.05714 0.05918 0.05994 Eigenvalues --- 0.06317 0.06588 0.07437 0.08358 0.08976 Eigenvalues --- 0.10721 0.11831 0.12456 0.13633 0.14463 Eigenvalues --- 0.15887 0.16002 0.16038 0.16216 0.16395 Eigenvalues --- 0.17511 0.18356 0.20831 0.21682 0.22208 Eigenvalues --- 0.22452 0.24167 0.24715 0.25091 0.25439 Eigenvalues --- 0.26367 0.27481 0.28775 0.28908 0.32945 Eigenvalues --- 0.33680 0.34257 0.34404 0.34644 0.34868 Eigenvalues --- 0.36018 0.37891 0.38692 0.40700 0.41395 Eigenvalues --- 0.42896 0.45254 0.48358 0.49139 0.49807 Eigenvalues --- 0.50931 0.51328 0.51374 0.51618 0.56265 Eigenvalues --- 0.57820 0.60836 0.61069 0.81343 0.94248 Eigenvalues --- 1.015771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.41768 -0.41768 Cosine: 0.960 > 0.500 Length: 1.031 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.12284601 RMS(Int)= 0.00841506 Iteration 2 RMS(Cart)= 0.01020481 RMS(Int)= 0.00074809 Iteration 3 RMS(Cart)= 0.00020496 RMS(Int)= 0.00072154 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00072154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04713 -0.00118 0.00188 0.01911 0.02099 2.06811 R2 2.05214 -0.00118 0.00182 0.02052 0.02234 2.07448 R3 2.07490 0.00034 -0.00012 0.00280 0.00269 2.07759 R4 2.06002 0.00022 0.00110 -0.00065 0.00045 2.06047 R5 2.07554 0.00008 0.00047 0.00134 0.00182 2.07736 R6 2.06902 0.00007 -0.00034 0.01025 0.00992 2.07894 R7 2.06516 0.00020 0.00114 0.00799 0.00913 2.07429 R8 2.08222 0.00010 -0.00033 0.00251 0.00218 2.08440 R9 1.92018 -0.00166 0.00168 0.01546 0.01714 1.93733 R10 1.82968 0.00040 -0.00029 -0.00181 -0.00210 1.82758 R11 1.84474 -0.00238 0.00006 0.00020 0.00026 1.84500 R12 1.82593 0.00016 -0.00035 0.00070 0.00034 1.82627 R13 2.54830 0.00028 -0.00090 -0.00546 -0.00635 2.54194 R14 2.75111 -0.00115 0.00349 0.03297 0.03634 2.78745 R15 2.62450 -0.00165 0.00247 -0.00163 0.00095 2.62545 R16 2.66701 0.00055 -0.00082 0.01704 0.01611 2.68312 R17 2.30276 0.00089 -0.00035 -0.00877 -0.00912 2.29364 R18 2.61755 -0.00254 0.00436 0.02457 0.02890 2.64645 R19 2.65438 -0.00220 0.00146 0.01795 0.01956 2.67393 R20 2.31114 0.00010 -0.00161 -0.00995 -0.01156 2.29958 R21 2.90336 0.00189 -0.00042 0.01788 0.01780 2.92117 R22 2.90385 -0.00088 0.00096 0.00821 0.00954 2.91339 R23 2.70597 -0.00155 0.00113 -0.01392 -0.01279 2.69318 R24 2.93451 -0.00025 0.00102 0.00688 0.00762 2.94213 R25 2.65389 -0.00062 -0.00265 -0.02330 -0.02595 2.62794 R26 2.88799 -0.00019 -0.00099 -0.00748 -0.00847 2.87952 R27 2.72682 -0.00018 -0.00111 -0.00397 -0.00514 2.72169 R28 2.79211 -0.00160 0.00152 0.01452 0.01603 2.80814 R29 2.67932 -0.00240 0.00056 -0.00852 -0.00837 2.67095 R30 2.69343 -0.00097 0.00009 -0.01401 -0.01391 2.67952 A1 2.11683 0.00062 0.00051 0.00635 0.00704 2.12387 A2 2.07320 -0.00052 -0.00135 -0.01459 -0.01576 2.05744 A3 2.09308 -0.00010 0.00082 0.00820 0.00862 2.10170 A4 2.11368 0.00113 0.00215 0.02410 0.02619 2.13987 A5 1.99946 -0.00069 -0.00161 -0.02238 -0.02406 1.97540 A6 2.16906 -0.00040 -0.00051 -0.00048 -0.00128 2.16778 A7 1.96103 -0.00067 -0.00111 -0.01665 -0.01829 1.94274 A8 2.21734 0.00068 -0.00027 0.00765 0.00760 2.22494 A9 2.10482 -0.00001 0.00139 0.00897 0.01057 2.11538 A10 1.99479 -0.00014 -0.00296 -0.02035 -0.02356 1.97122 A11 2.12337 0.00066 0.00279 0.01969 0.02250 2.14586 A12 2.16501 -0.00052 0.00016 0.00052 0.00066 2.16566 A13 1.94502 0.00003 -0.00247 -0.00294 -0.00500 1.94002 A14 1.95021 0.00045 -0.00052 -0.00214 -0.00201 1.94819 A15 1.90962 0.00117 0.00210 0.02901 0.03092 1.94054 A16 1.81907 0.00003 0.00101 -0.00774 -0.00801 1.81106 A17 1.85130 -0.00059 -0.00003 -0.00327 -0.00315 1.84815 A18 1.98494 -0.00123 -0.00029 -0.01521 -0.01559 1.96935 A19 1.88785 0.00167 -0.00120 0.01863 0.01799 1.90584 A20 1.88824 0.00188 -0.00742 0.01487 0.00772 1.89596 A21 1.92833 -0.00246 0.00256 -0.00499 -0.00292 1.92541 A22 1.79025 -0.00150 0.00113 -0.02146 -0.02246 1.76779 A23 2.00238 -0.00050 -0.00010 0.00571 0.00594 2.00833 A24 1.95903 0.00122 0.00427 -0.01183 -0.00642 1.95261 A25 1.94036 -0.00072 -0.00594 -0.03539 -0.04120 1.89915 A26 1.86616 0.00076 0.00320 0.02998 0.03286 1.89901 A27 1.85946 -0.00024 0.00241 0.01620 0.01928 1.87875 A28 1.99944 -0.00020 0.00045 -0.00103 0.00033 1.99977 A29 1.85467 0.00007 0.00443 0.00930 0.01212 1.86679 A30 1.93977 0.00030 -0.00465 -0.01902 -0.02307 1.91670 A31 1.91257 -0.00189 0.00502 -0.02924 -0.02400 1.88857 A32 1.82666 0.00003 -0.00145 -0.00588 -0.00770 1.81896 A33 1.89970 0.00067 0.00788 0.05032 0.05908 1.95878 A34 2.01703 -0.00008 -0.00402 0.00855 0.00545 2.02248 A35 1.88142 0.00129 -0.00049 0.00138 -0.00194 1.87947 A36 1.92382 -0.00006 -0.00584 -0.02181 -0.02658 1.89724 A37 1.89972 -0.00021 -0.00210 -0.00643 -0.00874 1.89099 A38 1.90981 -0.00029 -0.00446 -0.02231 -0.02680 1.88301 A39 1.95018 0.00029 0.00305 0.01461 0.01767 1.96785 A40 1.89801 0.00016 0.00028 0.00321 0.00338 1.90139 A41 1.91306 -0.00028 0.00094 0.00934 0.01021 1.92326 A42 1.89241 0.00033 0.00227 0.00134 0.00361 1.89602 A43 2.02696 -0.00015 -0.00001 -0.00187 -0.00183 2.02513 A44 2.00062 -0.00037 -0.00358 -0.01521 -0.01860 1.98202 A45 2.24661 0.00060 0.00175 0.01955 0.02074 2.26735 A46 2.08409 0.00084 0.00170 0.02401 0.02377 2.10785 A47 2.04997 0.00166 0.00238 0.02337 0.02372 2.07370 A48 2.10867 -0.00216 -0.00328 -0.01608 -0.02178 2.08689 A49 1.94263 -0.00012 0.00010 -0.00459 -0.00930 1.93333 A50 1.90130 0.00032 0.00253 0.00153 0.00406 1.90537 A51 1.86891 -0.00389 0.00731 -0.00279 0.00452 1.87342 A52 1.88878 -0.00035 0.00236 0.00055 0.00290 1.89169 D1 0.03887 -0.00063 0.00159 -0.02417 -0.02281 0.01605 D2 3.13004 0.00010 0.00206 0.00652 0.00848 3.13852 D3 -3.11642 -0.00049 -0.00141 -0.02812 -0.03000 3.13676 D4 -0.02525 0.00024 -0.00094 0.00256 0.00129 -0.02396 D5 3.11115 0.00031 0.00583 0.03373 0.03914 -3.13290 D6 -0.03275 0.00032 0.00161 0.02284 0.02453 -0.00822 D7 -0.01709 0.00015 0.00875 0.03743 0.04589 0.02880 D8 3.12220 0.00017 0.00453 0.02653 0.03128 -3.12971 D9 -3.04392 0.00007 -0.00278 -0.03853 -0.04303 -3.08695 D10 -0.20140 0.00094 -0.00054 0.07117 0.07157 -0.12983 D11 0.14513 -0.00066 -0.00332 -0.06859 -0.07297 0.07216 D12 2.98765 0.00021 -0.00108 0.04111 0.04163 3.02929 D13 -3.05674 -0.00067 0.00392 -0.03342 -0.02879 -3.08553 D14 -0.06792 -0.00007 -0.01434 -0.01416 -0.02799 -0.09591 D15 0.08698 -0.00068 0.00783 -0.02332 -0.01523 0.07175 D16 3.07581 -0.00008 -0.01043 -0.00406 -0.01444 3.06138 D17 -3.11321 0.00022 -0.00759 -0.03069 -0.03762 3.13236 D18 0.17923 -0.00039 0.01026 -0.05062 -0.03952 0.13971 D19 0.02142 -0.00102 -0.00874 -0.05271 -0.06114 -0.03971 D20 -2.96932 -0.00163 0.00912 -0.07264 -0.06304 -3.03235 D21 -0.20492 0.00068 -0.00054 0.08876 0.08832 -0.11660 D22 -3.03717 -0.00092 -0.00391 -0.03190 -0.03517 -3.07234 D23 2.94382 0.00194 0.00063 0.11130 0.11205 3.05587 D24 0.11157 0.00035 -0.00274 -0.00937 -0.01144 0.10013 D25 -0.59132 0.00131 0.00029 -0.02420 -0.02411 -0.61543 D26 -2.58432 -0.00077 0.00860 -0.03834 -0.02923 -2.61355 D27 1.56978 -0.00096 0.00264 -0.01228 -0.00941 1.56037 D28 1.51473 0.00189 -0.00102 -0.03302 -0.03389 1.48084 D29 -0.47827 -0.00019 0.00729 -0.04715 -0.03901 -0.51728 D30 -2.60735 -0.00038 0.00133 -0.02109 -0.01919 -2.62654 D31 -2.66821 0.00024 -0.00087 -0.05558 -0.05676 -2.72497 D32 1.62197 -0.00184 0.00743 -0.06971 -0.06188 1.56009 D33 -0.50711 -0.00203 0.00148 -0.04366 -0.04206 -0.54917 D34 -1.73042 -0.00026 -0.01938 -0.02391 -0.04364 -1.77406 D35 0.38749 0.00004 -0.01941 -0.01235 -0.03180 0.35570 D36 2.53634 0.00034 -0.02179 -0.03044 -0.05213 2.48422 D37 2.45019 -0.00055 -0.01676 -0.01452 -0.03177 2.41841 D38 -1.71509 -0.00025 -0.01679 -0.00296 -0.01993 -1.73502 D39 0.43376 0.00005 -0.01917 -0.02104 -0.04026 0.39350 D40 0.44219 0.00072 -0.01720 0.00144 -0.01598 0.42621 D41 2.56010 0.00102 -0.01723 0.01300 -0.00414 2.55596 D42 -1.57424 0.00133 -0.01961 -0.00508 -0.02447 -1.59871 D43 1.16558 -0.00040 0.01009 0.02237 0.03239 1.19797 D44 -3.01756 -0.00007 0.00827 0.03265 0.04155 -2.97601 D45 -1.02871 -0.00101 0.00932 0.01356 0.02232 -1.00639 D46 2.59791 -0.00173 -0.00006 0.04747 0.04803 2.64594 D47 0.54013 -0.00034 0.00074 0.07078 0.07165 0.61178 D48 -1.62035 -0.00123 0.01179 0.09231 0.10416 -1.51620 D49 -1.69256 0.00019 -0.00383 0.06435 0.06079 -1.63177 D50 2.53285 0.00158 -0.00303 0.08765 0.08441 2.61726 D51 0.37236 0.00069 0.00802 0.10919 0.11692 0.48928 D52 0.46573 -0.00072 -0.00097 0.05112 0.05055 0.51628 D53 -1.59205 0.00067 -0.00017 0.07443 0.07417 -1.51788 D54 2.53065 -0.00022 0.01088 0.09596 0.10668 2.63733 D55 2.48137 0.00036 0.05881 -0.29829 -0.23948 2.24189 D56 0.34196 0.00044 0.05846 -0.32328 -0.26560 0.07636 D57 -1.69259 0.00186 0.05403 -0.29083 -0.23602 -1.92861 D58 -2.94268 -0.00069 -0.01589 -0.03129 -0.04722 -2.98989 D59 1.26745 -0.00036 -0.01089 -0.01244 -0.02346 1.24400 D60 -0.81161 -0.00030 -0.01346 -0.02625 -0.03982 -0.85143 D61 1.18237 -0.00020 -0.01096 -0.00757 -0.01891 1.16346 D62 -0.89069 0.00013 -0.00596 0.01127 0.00485 -0.88583 D63 -2.96975 0.00018 -0.00853 -0.00254 -0.01151 -2.98126 D64 -0.91997 -0.00038 -0.01359 -0.00463 -0.01765 -0.93763 D65 -2.99303 -0.00005 -0.00859 0.01422 0.00611 -2.98692 D66 1.21110 0.00001 -0.01116 0.00041 -0.01026 1.20084 D67 -2.27606 0.00133 0.02886 0.12342 0.15207 -2.12400 D68 -0.20558 0.00042 0.02539 0.09520 0.12004 -0.08555 D69 1.98029 0.00041 0.02605 0.08825 0.11405 2.09434 D70 0.37673 0.00009 -0.00840 -0.15236 -0.16033 0.21640 D71 -3.06837 0.00154 -0.00518 -0.03369 -0.03903 -3.10740 D72 2.48177 -0.00229 -0.00548 -0.18820 -0.19257 2.28920 D73 -0.96332 -0.00085 -0.00227 -0.06953 -0.07128 -1.03460 D74 -1.66330 -0.00068 -0.01402 -0.19751 -0.21218 -1.87548 D75 1.17479 0.00076 -0.01081 -0.07883 -0.09089 1.08390 D76 1.96449 -0.00216 -0.01117 -0.13798 -0.14891 1.81558 D77 -0.10867 -0.00101 -0.02113 -0.13176 -0.15246 -0.26113 D78 -2.32463 -0.00178 -0.01158 -0.12872 -0.14038 -2.46501 D79 -0.16152 0.00060 0.01943 -0.15395 -0.13458 -0.29610 D80 1.94588 0.00033 0.01939 -0.14621 -0.12680 1.81908 D81 -2.26774 0.00056 0.02158 -0.13620 -0.11458 -2.38232 Item Value Threshold Converged? Maximum Force 0.003888 0.002500 NO RMS Force 0.001011 0.001667 YES Maximum Displacement 0.473118 0.010000 NO RMS Displacement 0.121877 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.511615 0.000000 3 H 7.861003 5.832615 0.000000 4 H 5.934883 4.324780 2.383807 0.000000 5 H 7.294335 5.187786 2.802299 3.882730 0.000000 6 H 4.448373 2.042721 3.946467 3.019468 3.431114 7 H 7.002706 5.612660 2.836847 2.785304 3.038209 8 H 8.437624 6.704317 2.407216 3.736359 2.544568 9 H 4.249382 4.793910 6.529781 4.467006 6.735736 10 H 8.175149 5.773239 2.404768 4.061260 2.310859 11 H 6.760685 4.563045 2.850287 2.709936 4.220659 12 H 7.668068 6.497136 4.585980 4.818498 3.449025 13 C 1.094399 2.146131 6.914292 4.937859 6.486712 14 C 2.133945 1.097767 5.739587 3.944167 5.287545 15 C 2.209835 3.467998 7.178172 5.055875 6.980053 16 C 3.966557 3.380175 4.730114 2.723274 4.871072 17 C 6.994608 4.850539 1.099413 2.164910 2.162952 18 C 5.795612 3.814372 2.196569 1.090355 3.287162 19 C 6.715643 4.728340 2.198803 2.860744 1.099290 20 C 4.607157 2.558852 3.337251 2.167365 3.077818 21 C 7.428100 5.789828 2.639920 3.311261 2.147154 22 N 3.392471 3.771245 6.113619 4.001796 6.178263 23 N 3.409268 2.082333 4.505748 2.667486 4.347450 24 O 2.725408 4.540947 8.319468 6.160717 8.128750 25 O 5.182040 4.402991 4.100539 2.330994 4.573932 26 O 5.329024 3.449138 3.282371 2.859986 2.059748 27 O 7.434540 5.049735 2.090998 3.284150 2.513575 28 O 5.977730 3.948649 3.003515 2.043468 4.331517 29 O 7.680070 6.222377 3.988191 4.553079 2.545605 6 7 8 9 10 6 H 0.000000 7 H 4.333240 0.000000 8 H 5.052386 1.784286 0.000000 9 H 5.305328 4.704712 6.483706 0.000000 10 H 3.746745 4.475833 3.718369 7.986177 0.000000 11 H 2.901382 4.904544 5.077372 6.780018 2.977875 12 H 5.467515 2.168057 2.608481 5.547279 5.541231 13 C 3.787823 5.958854 7.442363 3.324584 7.430954 14 C 2.442948 5.109571 6.427968 3.700863 6.104246 15 C 4.725804 5.791229 7.457241 2.084372 8.103297 16 C 3.361504 3.334514 4.989778 2.039621 5.982779 17 C 2.904696 2.856111 2.751221 6.160193 1.967636 18 C 2.169003 3.169794 3.820419 5.095544 3.227306 19 C 2.998765 2.134081 2.151675 5.781033 2.635385 20 C 1.100125 3.305301 4.230650 4.533030 3.754204 21 C 4.300157 1.097667 1.103016 5.611966 3.804349 22 N 4.398611 4.556501 6.281707 1.025189 7.344328 23 N 2.054644 3.786142 5.147142 3.257011 5.233561 24 O 5.926767 6.781063 8.495914 2.502282 9.310758 25 O 3.891106 2.389493 4.115051 2.473743 5.726293 26 O 2.093924 2.602136 3.366797 4.854516 3.573321 27 O 3.016647 4.219963 3.831689 7.297765 0.967115 28 O 2.502481 4.533707 5.047004 5.866619 3.589002 29 O 4.972883 2.102184 2.075338 5.973702 4.668437 11 12 13 14 15 11 H 0.000000 12 H 6.676859 0.000000 13 C 6.043436 6.729120 0.000000 14 C 4.818482 6.029573 1.345138 0.000000 15 C 6.716887 6.532377 1.475054 2.448343 0.000000 16 C 4.891839 4.537315 2.872498 2.438020 2.555123 17 C 2.384636 4.448342 6.101595 4.860799 6.528750 18 C 1.922603 4.986996 4.890108 3.704978 5.312208 19 C 3.740849 3.119191 5.817120 4.651439 6.177092 20 C 3.002426 4.598253 3.741776 2.475589 4.354791 21 C 4.889407 1.951653 6.443776 5.468449 6.471343 22 N 6.073699 5.480931 2.390404 2.677317 1.419845 23 N 4.071307 4.963660 2.416766 1.389330 2.875761 24 O 7.881553 7.389028 2.414065 3.589803 1.213742 25 O 4.900278 3.847795 4.088377 3.566715 3.644187 26 O 3.924864 3.385072 4.463701 3.325373 4.924033 27 O 2.058904 5.556262 6.681022 5.355921 7.359498 28 O 0.976330 6.372936 5.213470 4.051810 5.808512 29 O 6.081750 0.966420 6.763103 5.902769 6.764662 16 17 18 19 20 16 C 0.000000 17 C 4.213706 0.000000 18 C 3.149109 1.545815 0.000000 19 C 3.911070 1.541697 2.429106 0.000000 20 C 2.507118 2.399082 1.556908 2.348600 0.000000 21 C 4.082465 2.579330 3.364995 1.523775 3.426102 22 N 1.400444 5.604320 4.458744 5.263195 3.730700 23 N 1.414983 3.726239 2.579110 3.537479 1.486002 24 O 3.624998 7.710555 6.488654 7.325527 5.565884 25 O 1.216887 3.832032 3.034428 3.526955 2.846809 26 O 2.953239 2.397192 2.399735 1.440254 1.413406 27 O 5.282492 1.425170 2.372151 2.472515 3.030872 28 O 4.035728 2.478929 1.390645 3.656698 2.443625 29 O 4.663470 3.787407 4.539557 2.390223 4.195186 21 22 23 24 25 21 C 0.000000 22 N 5.353065 0.000000 23 N 4.226509 2.346983 0.000000 24 O 7.511587 2.296675 4.086747 0.000000 25 O 3.322914 2.301268 2.326556 4.592341 0.000000 26 O 2.425774 4.195481 2.356474 6.081264 2.988328 27 O 3.758208 6.623805 4.485883 8.569059 5.106685 28 O 4.707337 5.160242 3.269371 6.956382 4.128219 29 O 1.417938 5.759567 4.832896 7.722443 4.040824 26 27 28 29 26 O 0.000000 27 O 3.169974 0.000000 28 O 3.576876 2.626227 0.000000 29 O 2.898555 4.768766 5.891302 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.945622 -1.325835 -1.697101 2 1 0 1.482402 -1.810726 -1.772175 3 1 0 -3.259491 -0.332219 1.285253 4 1 0 -0.922337 -0.650605 1.630041 5 1 0 -3.069931 0.638701 -1.336629 6 1 0 -0.467078 -1.592813 -1.202302 7 1 0 -1.624076 1.965931 0.982568 8 1 0 -3.395798 2.016873 0.777438 9 1 0 3.029161 1.421245 1.412706 10 1 0 -4.170875 -1.297216 -0.720008 11 1 0 -2.150314 -2.905349 0.762890 12 1 0 -1.724142 3.661845 -0.364404 13 6 0 3.239515 -0.833941 -1.020962 14 6 0 1.919859 -1.090042 -1.069083 15 6 0 3.774972 0.149114 -0.060404 16 6 0 1.357953 0.502975 0.688899 17 6 0 -2.693623 -0.614251 0.385831 18 6 0 -1.303236 -1.179426 0.755891 19 6 0 -2.369725 0.612763 -0.489588 20 6 0 -0.462955 -0.758417 -0.485335 21 6 0 -2.433984 1.947938 0.241895 22 7 0 2.744300 0.690824 0.752137 23 7 0 0.978728 -0.499366 -0.235049 24 8 0 4.932164 0.485395 0.084481 25 8 0 0.573984 1.119948 1.385713 26 8 0 -1.047015 0.411159 -1.022624 27 8 0 -3.356093 -1.649273 -0.335954 28 8 0 -1.262855 -2.553337 0.967154 29 8 0 -2.328559 2.992318 -0.711365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8142987 0.3028504 0.2531197 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1310.7743595727 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.003600632 A.U. after 14 cycles Convg = 0.4158D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012499610 RMS 0.002643758 Step number 14 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.01D+00 RLast= 8.02D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00190 0.00271 0.00386 0.00445 0.01306 Eigenvalues --- 0.01384 0.01529 0.02223 0.02465 0.02588 Eigenvalues --- 0.02660 0.02696 0.02803 0.02846 0.03024 Eigenvalues --- 0.03296 0.03635 0.04226 0.04879 0.05044 Eigenvalues --- 0.05293 0.05424 0.05743 0.05862 0.06111 Eigenvalues --- 0.06327 0.06745 0.07464 0.07848 0.08833 Eigenvalues --- 0.10969 0.11802 0.13499 0.13682 0.15616 Eigenvalues --- 0.15901 0.16007 0.16094 0.16197 0.16371 Eigenvalues --- 0.17862 0.19705 0.20870 0.22033 0.22289 Eigenvalues --- 0.22669 0.24311 0.24806 0.25041 0.25924 Eigenvalues --- 0.26376 0.27809 0.28754 0.29672 0.33225 Eigenvalues --- 0.33636 0.34267 0.34397 0.34655 0.34879 Eigenvalues --- 0.36200 0.38352 0.38527 0.40861 0.41555 Eigenvalues --- 0.42916 0.44923 0.48355 0.49164 0.49537 Eigenvalues --- 0.50887 0.51296 0.51345 0.51573 0.56279 Eigenvalues --- 0.57562 0.60857 0.61074 0.78475 0.94270 Eigenvalues --- 1.015401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.447 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04134593 RMS(Int)= 0.00222892 Iteration 2 RMS(Cart)= 0.00220349 RMS(Int)= 0.00004758 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00004724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06811 -0.00849 0.00000 -0.02056 -0.02056 2.04756 R2 2.07448 -0.00900 0.00000 -0.02231 -0.02231 2.05216 R3 2.07759 -0.00015 0.00000 -0.00042 -0.00042 2.07717 R4 2.06047 0.00167 0.00000 0.00572 0.00572 2.06619 R5 2.07736 0.00012 0.00000 0.00131 0.00131 2.07866 R6 2.07894 -0.00226 0.00000 -0.01089 -0.01089 2.06805 R7 2.07429 -0.00170 0.00000 -0.00385 -0.00385 2.07044 R8 2.08440 0.00018 0.00000 -0.00069 -0.00069 2.08371 R9 1.93733 -0.00878 0.00000 -0.01712 -0.01712 1.92021 R10 1.82758 0.00184 0.00000 0.00357 0.00357 1.83116 R11 1.84500 -0.00374 0.00000 -0.01388 -0.01388 1.83112 R12 1.82627 0.00027 0.00000 -0.00063 -0.00063 1.82564 R13 2.54194 0.00195 0.00000 0.00627 0.00625 2.54819 R14 2.78745 -0.01190 0.00000 -0.03218 -0.03218 2.75527 R15 2.62545 -0.00460 0.00000 -0.00068 -0.00070 2.62475 R16 2.68312 -0.00519 0.00000 -0.02031 -0.02029 2.66283 R17 2.29364 0.00433 0.00000 0.01158 0.01158 2.30522 R18 2.64645 -0.01250 0.00000 -0.02231 -0.02229 2.62416 R19 2.67393 -0.00897 0.00000 -0.02111 -0.02112 2.65281 R20 2.29958 0.00333 0.00000 0.00706 0.00706 2.30664 R21 2.92117 -0.00298 0.00000 -0.02000 -0.01998 2.90118 R22 2.91339 -0.00077 0.00000 -0.00403 -0.00400 2.90939 R23 2.69318 0.00033 0.00000 0.00654 0.00654 2.69973 R24 2.94213 -0.00379 0.00000 -0.01906 -0.01907 2.92306 R25 2.62794 0.01145 0.00000 0.02827 0.02827 2.65621 R26 2.87952 0.00121 0.00000 0.00081 0.00081 2.88033 R27 2.72169 0.00004 0.00000 -0.00165 -0.00165 2.72004 R28 2.80814 -0.00790 0.00000 -0.02105 -0.02105 2.78709 R29 2.67095 -0.00351 0.00000 -0.00457 -0.00460 2.66635 R30 2.67952 0.00134 0.00000 0.00663 0.00663 2.68614 A1 2.12387 0.00068 0.00000 -0.00192 -0.00191 2.12196 A2 2.05744 0.00148 0.00000 0.00864 0.00866 2.06610 A3 2.10170 -0.00216 0.00000 -0.00671 -0.00674 2.09496 A4 2.13987 -0.00163 0.00000 -0.01378 -0.01375 2.12611 A5 1.97540 0.00303 0.00000 0.01718 0.01721 1.99261 A6 2.16778 -0.00139 0.00000 -0.00346 -0.00352 2.16425 A7 1.94274 0.00341 0.00000 0.01568 0.01568 1.95842 A8 2.22494 -0.00096 0.00000 -0.00735 -0.00737 2.21757 A9 2.11538 -0.00245 0.00000 -0.00819 -0.00821 2.10718 A10 1.97122 0.00428 0.00000 0.01434 0.01430 1.98553 A11 2.14586 -0.00427 0.00000 -0.01606 -0.01605 2.12981 A12 2.16566 -0.00001 0.00000 0.00186 0.00187 2.16753 A13 1.94002 0.00087 0.00000 0.00658 0.00655 1.94657 A14 1.94819 0.00068 0.00000 0.00752 0.00753 1.95572 A15 1.94054 -0.00121 0.00000 -0.01650 -0.01650 1.92405 A16 1.81106 -0.00006 0.00000 -0.00347 -0.00349 1.80757 A17 1.84815 -0.00128 0.00000 -0.00055 -0.00053 1.84762 A18 1.96935 0.00102 0.00000 0.00731 0.00732 1.97667 A19 1.90584 -0.00010 0.00000 -0.00760 -0.00762 1.89822 A20 1.89596 0.00063 0.00000 0.00062 0.00065 1.89661 A21 1.92541 0.00012 0.00000 -0.00129 -0.00131 1.92410 A22 1.76779 0.00075 0.00000 0.01194 0.01192 1.77971 A23 2.00833 -0.00116 0.00000 0.00025 0.00026 2.00859 A24 1.95261 -0.00012 0.00000 -0.00317 -0.00318 1.94942 A25 1.89915 0.00167 0.00000 0.01680 0.01681 1.91597 A26 1.89901 -0.00112 0.00000 -0.00683 -0.00685 1.89216 A27 1.87875 -0.00025 0.00000 0.00023 0.00015 1.87890 A28 1.99977 -0.00026 0.00000 -0.00199 -0.00200 1.99776 A29 1.86679 -0.00113 0.00000 -0.00021 -0.00027 1.86652 A30 1.91670 0.00111 0.00000 -0.00755 -0.00755 1.90915 A31 1.88857 -0.00003 0.00000 0.00925 0.00931 1.89788 A32 1.81896 0.00176 0.00000 0.01361 0.01367 1.83263 A33 1.95878 -0.00163 0.00000 -0.02091 -0.02094 1.93784 A34 2.02248 -0.00277 0.00000 -0.01675 -0.01669 2.00579 A35 1.87947 0.00049 0.00000 0.00066 0.00063 1.88010 A36 1.89724 0.00205 0.00000 0.01279 0.01283 1.91007 A37 1.89099 -0.00002 0.00000 0.00446 0.00442 1.89541 A38 1.88301 0.00166 0.00000 0.01454 0.01453 1.89755 A39 1.96785 -0.00146 0.00000 -0.01093 -0.01091 1.95694 A40 1.90139 -0.00004 0.00000 -0.00265 -0.00268 1.89872 A41 1.92326 0.00009 0.00000 -0.00137 -0.00138 1.92188 A42 1.89602 -0.00016 0.00000 -0.00358 -0.00358 1.89244 A43 2.02513 0.00042 0.00000 0.00199 0.00192 2.02706 A44 1.98202 0.00221 0.00000 0.00870 0.00865 1.99066 A45 2.26735 -0.00255 0.00000 -0.01300 -0.01303 2.25432 A46 2.10785 -0.00151 0.00000 -0.00967 -0.00986 2.09800 A47 2.07370 0.00207 0.00000 -0.00381 -0.00395 2.06974 A48 2.08689 -0.00047 0.00000 0.00814 0.00798 2.09487 A49 1.93333 0.00021 0.00000 -0.00207 -0.00221 1.93112 A50 1.90537 -0.00038 0.00000 -0.00836 -0.00836 1.89701 A51 1.87342 -0.00031 0.00000 0.01028 0.01028 1.88370 A52 1.89169 -0.00035 0.00000 -0.00271 -0.00271 1.88897 D1 0.01605 -0.00022 0.00000 0.00413 0.00410 0.02015 D2 3.13852 0.00012 0.00000 0.00010 0.00012 3.13864 D3 3.13676 -0.00023 0.00000 0.00486 0.00476 3.14152 D4 -0.02396 0.00011 0.00000 0.00084 0.00078 -0.02317 D5 -3.13290 -0.00014 0.00000 -0.00686 -0.00689 -3.13979 D6 -0.00822 0.00039 0.00000 0.00239 0.00240 -0.00582 D7 0.02880 -0.00013 0.00000 -0.00745 -0.00741 0.02139 D8 -3.12971 0.00040 0.00000 0.00180 0.00187 -3.12783 D9 -3.08695 -0.00024 0.00000 0.01491 0.01471 -3.07224 D10 -0.12983 0.00026 0.00000 -0.01732 -0.01727 -0.14710 D11 0.07216 -0.00051 0.00000 0.01888 0.01870 0.09086 D12 3.02929 -0.00001 0.00000 -0.01334 -0.01328 3.01601 D13 -3.08553 -0.00025 0.00000 0.01433 0.01439 -3.07114 D14 -0.09591 0.00068 0.00000 -0.00477 -0.00466 -0.10056 D15 0.07175 -0.00075 0.00000 0.00576 0.00578 0.07753 D16 3.06138 0.00018 0.00000 -0.01334 -0.01327 3.04811 D17 3.13236 0.00003 0.00000 0.00410 0.00419 3.13655 D18 0.13971 -0.00077 0.00000 0.02325 0.02334 0.16305 D19 -0.03971 0.00001 0.00000 0.00878 0.00877 -0.03094 D20 -3.03235 -0.00078 0.00000 0.02793 0.02792 -3.00443 D21 -0.11660 0.00043 0.00000 -0.02940 -0.02945 -0.14605 D22 -3.07234 -0.00033 0.00000 0.00433 0.00427 -3.06807 D23 3.05587 0.00053 0.00000 -0.03379 -0.03379 3.02208 D24 0.10013 -0.00023 0.00000 -0.00005 -0.00006 0.10006 D25 -0.61543 0.00012 0.00000 -0.00048 -0.00050 -0.61593 D26 -2.61355 -0.00091 0.00000 -0.00396 -0.00394 -2.61749 D27 1.56037 -0.00067 0.00000 -0.00816 -0.00817 1.55220 D28 1.48084 0.00132 0.00000 0.00974 0.00972 1.49056 D29 -0.51728 0.00030 0.00000 0.00625 0.00628 -0.51100 D30 -2.62654 0.00053 0.00000 0.00206 0.00205 -2.62449 D31 -2.72497 0.00189 0.00000 0.01615 0.01613 -2.70884 D32 1.56009 0.00086 0.00000 0.01266 0.01269 1.57279 D33 -0.54917 0.00110 0.00000 0.00846 0.00847 -0.54070 D34 -1.77406 0.00071 0.00000 0.02210 0.02210 -1.75196 D35 0.35570 0.00033 0.00000 0.02452 0.02452 0.38022 D36 2.48422 0.00075 0.00000 0.01345 0.01345 2.49766 D37 2.41841 -0.00063 0.00000 0.01251 0.01253 2.43094 D38 -1.73502 -0.00100 0.00000 0.01493 0.01495 -1.72007 D39 0.39350 -0.00059 0.00000 0.00386 0.00387 0.39737 D40 0.42621 0.00044 0.00000 0.01180 0.01181 0.43802 D41 2.55596 0.00006 0.00000 0.01422 0.01423 2.57019 D42 -1.59871 0.00048 0.00000 0.00315 0.00316 -1.59555 D43 1.19797 -0.00049 0.00000 -0.00767 -0.00771 1.19026 D44 -2.97601 -0.00091 0.00000 -0.00934 -0.00932 -2.98533 D45 -1.00639 -0.00122 0.00000 -0.01022 -0.01021 -1.01660 D46 2.64594 0.00113 0.00000 0.00582 0.00583 2.65176 D47 0.61178 0.00061 0.00000 -0.00775 -0.00775 0.60403 D48 -1.51620 -0.00056 0.00000 -0.01356 -0.01361 -1.52980 D49 -1.63177 0.00161 0.00000 0.00309 0.00309 -1.62868 D50 2.61726 0.00108 0.00000 -0.01049 -0.01049 2.60677 D51 0.48928 -0.00009 0.00000 -0.01629 -0.01635 0.47294 D52 0.51628 0.00062 0.00000 0.00907 0.00908 0.52536 D53 -1.51788 0.00010 0.00000 -0.00450 -0.00449 -1.52237 D54 2.63733 -0.00107 0.00000 -0.01031 -0.01035 2.62698 D55 2.24189 0.00189 0.00000 0.18285 0.18284 2.42473 D56 0.07636 0.00282 0.00000 0.19392 0.19391 0.27027 D57 -1.92861 0.00270 0.00000 0.18062 0.18064 -1.74798 D58 -2.98989 0.00098 0.00000 0.01838 0.01838 -2.97152 D59 1.24400 0.00011 0.00000 0.00646 0.00644 1.25044 D60 -0.85143 0.00011 0.00000 0.01180 0.01177 -0.83966 D61 1.16346 -0.00017 0.00000 0.00310 0.00311 1.16657 D62 -0.88583 -0.00104 0.00000 -0.00882 -0.00882 -0.89466 D63 -2.98126 -0.00103 0.00000 -0.00349 -0.00349 -2.98475 D64 -0.93763 0.00066 0.00000 0.01034 0.01037 -0.92726 D65 -2.98692 -0.00021 0.00000 -0.00158 -0.00157 -2.98849 D66 1.20084 -0.00021 0.00000 0.00376 0.00376 1.20460 D67 -2.12400 -0.00104 0.00000 -0.03698 -0.03695 -2.16095 D68 -0.08555 0.00020 0.00000 -0.01742 -0.01741 -0.10296 D69 2.09434 -0.00016 0.00000 -0.02473 -0.02471 2.06964 D70 0.21640 0.00017 0.00000 0.01301 0.01311 0.22952 D71 -3.10740 0.00054 0.00000 -0.02073 -0.02072 -3.12812 D72 2.28920 -0.00019 0.00000 0.02462 0.02470 2.31390 D73 -1.03460 0.00019 0.00000 -0.00911 -0.00914 -1.04374 D74 -1.87548 0.00013 0.00000 0.02380 0.02377 -1.85171 D75 1.08390 0.00050 0.00000 -0.00993 -0.01007 1.07384 D76 1.81558 -0.00055 0.00000 0.02322 0.02329 1.83887 D77 -0.26113 0.00014 0.00000 0.02376 0.02373 -0.23740 D78 -2.46501 0.00191 0.00000 0.03581 0.03573 -2.42928 D79 -0.29610 0.00111 0.00000 0.09347 0.09347 -0.20263 D80 1.81908 0.00015 0.00000 0.09074 0.09075 1.90983 D81 -2.38232 0.00006 0.00000 0.08451 0.08451 -2.29781 Item Value Threshold Converged? Maximum Force 0.012500 0.002500 NO RMS Force 0.002644 0.001667 NO Maximum Displacement 0.228087 0.010000 NO RMS Displacement 0.041490 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.488465 0.000000 3 H 7.829609 5.838995 0.000000 4 H 5.896043 4.317311 2.373726 0.000000 5 H 7.285330 5.214782 2.809379 3.878727 0.000000 6 H 4.444663 2.064263 3.944697 3.016091 3.440008 7 H 6.915749 5.573891 2.863363 2.769180 3.040358 8 H 8.370530 6.685317 2.413316 3.704171 2.539953 9 H 4.218671 4.765941 6.470039 4.412159 6.699852 10 H 8.187019 5.818725 2.386401 4.048139 2.341694 11 H 6.642244 4.447839 2.944152 2.768359 4.208716 12 H 7.502425 6.381665 4.595462 4.765527 3.415522 13 C 1.083521 2.131119 6.887467 4.904798 6.483815 14 C 2.126637 1.085959 5.717941 3.916123 5.288360 15 C 2.191254 3.435209 7.121675 4.997222 6.951102 16 C 3.935849 3.361924 4.694413 2.687785 4.853104 17 C 6.968502 4.859971 1.099190 2.152238 2.174005 18 C 5.767561 3.814681 2.191759 1.093380 3.286625 19 C 6.685450 4.731422 2.202136 2.849019 1.099981 20 C 4.586678 2.562873 3.334574 2.161204 3.088242 21 C 7.359086 5.763983 2.648068 3.282364 2.142966 22 N 3.372869 3.752480 6.062298 3.950253 6.154728 23 N 3.399093 2.084132 4.476391 2.631183 4.346287 24 O 2.708205 4.512091 8.264745 6.105653 8.101600 25 O 5.153371 4.395350 4.065503 2.312422 4.542284 26 O 5.302649 3.444573 3.286758 2.859520 2.059624 27 O 7.437293 5.085015 2.082240 3.275631 2.542285 28 O 5.962863 3.957335 3.006919 2.057841 4.348165 29 O 7.612040 6.195731 3.996713 4.531235 2.532856 6 7 8 9 10 6 H 0.000000 7 H 4.310301 0.000000 8 H 5.034441 1.785183 0.000000 9 H 5.285853 4.608597 6.389029 0.000000 10 H 3.765878 4.492908 3.729059 7.949486 0.000000 11 H 2.778706 4.949678 5.133876 6.729291 2.968099 12 H 5.377608 2.147420 2.639718 5.416969 5.544091 13 C 3.790353 5.882622 7.382753 3.302850 7.442069 14 C 2.442089 5.048884 6.380926 3.683257 6.115317 15 C 4.705508 5.691565 7.368631 2.068774 8.080359 16 C 3.349406 3.267948 4.926125 2.027623 5.963967 17 C 2.902409 2.866013 2.749081 6.107053 1.966526 18 C 2.162866 3.160510 3.799775 5.051769 3.218961 19 C 2.987993 2.143737 2.149802 5.738952 2.642972 20 C 1.094364 3.286173 4.211963 4.508690 3.765665 21 C 4.276148 1.095631 1.102653 5.530532 3.815997 22 N 4.387145 4.468071 6.199349 1.016130 7.320396 23 N 2.051448 3.733137 5.099794 3.241259 5.229890 24 O 5.913002 6.677848 8.403644 2.485097 9.292455 25 O 3.885618 2.311410 4.035771 2.452744 5.699589 26 O 2.072846 2.601762 3.360191 4.841899 3.580940 27 O 3.030446 4.236392 3.842013 7.261085 0.969006 28 O 2.506888 4.540020 5.044757 5.834395 3.584599 29 O 4.948203 2.096187 2.077118 5.907238 4.684540 11 12 13 14 15 11 H 0.000000 12 H 6.647245 0.000000 13 C 5.941498 6.581117 0.000000 14 C 4.706127 5.899455 1.348445 0.000000 15 C 6.617680 6.375848 1.458025 2.431486 0.000000 16 C 4.845201 4.428012 2.852884 2.421130 2.526936 17 C 2.420194 4.427298 6.079873 4.841987 6.478376 18 C 1.937314 4.931049 4.867298 3.682621 5.264407 19 C 3.729352 3.092107 5.795288 4.632747 6.133488 20 C 2.925985 4.519759 3.730278 2.462696 4.323678 21 C 4.912029 1.952698 6.384264 5.419581 6.388856 22 N 6.009279 5.349977 2.380038 2.669186 1.409108 23 N 3.982137 4.858227 2.417089 1.388960 2.857204 24 O 7.792026 7.227398 2.399484 3.578931 1.219868 25 O 4.906146 3.742195 4.071192 3.555687 3.614604 26 O 3.861986 3.319956 4.450548 3.311313 4.899405 27 O 2.039787 5.545359 6.684584 5.359199 7.331252 28 O 0.968985 6.332168 5.202008 4.039153 5.771426 29 O 6.080817 0.966089 6.707778 5.858766 6.692792 16 17 18 19 20 16 C 0.000000 17 C 4.179439 0.000000 18 C 3.119947 1.535241 0.000000 19 C 3.885228 1.539581 2.415811 0.000000 20 C 2.493598 2.394710 1.546815 2.344095 0.000000 21 C 4.025089 2.576247 3.342656 1.524203 3.405033 22 N 1.388646 5.559457 4.419243 5.229080 3.712176 23 N 1.403809 3.699306 2.547660 3.519799 1.474862 24 O 3.601636 7.663732 6.446365 7.284557 5.540537 25 O 1.220623 3.798672 3.019635 3.494960 2.842640 26 O 2.951573 2.394530 2.390016 1.439381 1.410969 27 O 5.262572 1.428634 2.365761 2.479540 3.038634 28 O 4.019078 2.482410 1.405605 3.658452 2.444533 29 O 4.619608 3.785975 4.520575 2.390301 4.178011 21 22 23 24 25 21 C 0.000000 22 N 5.280390 0.000000 23 N 4.181657 2.338804 0.000000 24 O 7.427360 2.287028 4.074073 0.000000 25 O 3.252414 2.283895 2.320864 4.563006 0.000000 26 O 2.418985 4.187992 2.356095 6.060669 2.987400 27 O 3.767012 6.597465 4.476490 8.545933 5.085931 28 O 4.702625 5.131655 3.248138 6.925315 4.131750 29 O 1.421445 5.701698 4.800533 7.646898 3.982767 26 27 28 29 26 O 0.000000 27 O 3.173998 0.000000 28 O 3.577372 2.620637 0.000000 29 O 2.891363 4.780244 5.888925 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.927793 -1.304813 -1.691869 2 1 0 1.491215 -1.802476 -1.780643 3 1 0 -3.237939 -0.313680 1.303582 4 1 0 -0.907746 -0.641257 1.615785 5 1 0 -3.072634 0.678009 -1.319743 6 1 0 -0.482682 -1.583708 -1.217573 7 1 0 -1.548726 1.974101 0.969717 8 1 0 -3.324873 2.046054 0.805390 9 1 0 3.001539 1.394506 1.415046 10 1 0 -4.194208 -1.269788 -0.662713 11 1 0 -2.088088 -2.932618 0.605700 12 1 0 -1.587995 3.617129 -0.412431 13 6 0 3.226346 -0.828975 -1.016912 14 6 0 1.904800 -1.091289 -1.071793 15 6 0 3.739698 0.133537 -0.049504 16 6 0 1.345649 0.484995 0.678791 17 6 0 -2.681924 -0.595596 0.398271 18 6 0 -1.299490 -1.168295 0.741572 19 6 0 -2.358680 0.623478 -0.484725 20 6 0 -0.466832 -0.760557 -0.496599 21 6 0 -2.375681 1.958152 0.251178 22 7 0 2.719517 0.669338 0.761504 23 7 0 0.962647 -0.513666 -0.230420 24 8 0 4.900736 0.475896 0.101684 25 8 0 0.564234 1.124396 1.364707 26 8 0 -1.050448 0.402184 -1.042734 27 8 0 -3.371162 -1.632554 -0.302202 28 8 0 -1.266242 -2.557100 0.955680 29 8 0 -2.271382 3.001696 -0.708323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8165590 0.3070456 0.2559395 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1315.6502607221 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.006311413 A.U. after 13 cycles Convg = 0.3167D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005814482 RMS 0.001109181 Step number 15 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.94D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00195 0.00274 0.00427 0.00445 0.01319 Eigenvalues --- 0.01374 0.01527 0.02222 0.02454 0.02592 Eigenvalues --- 0.02664 0.02696 0.02803 0.02849 0.03015 Eigenvalues --- 0.03230 0.03664 0.04204 0.04876 0.05018 Eigenvalues --- 0.05301 0.05440 0.05795 0.05903 0.06080 Eigenvalues --- 0.06346 0.06760 0.07218 0.07886 0.08791 Eigenvalues --- 0.10986 0.11789 0.13504 0.13725 0.15669 Eigenvalues --- 0.15864 0.16012 0.16096 0.16281 0.16414 Eigenvalues --- 0.17826 0.19659 0.21082 0.21964 0.22313 Eigenvalues --- 0.22881 0.23681 0.24482 0.24980 0.26079 Eigenvalues --- 0.26424 0.27817 0.28743 0.31311 0.33320 Eigenvalues --- 0.33880 0.34294 0.34424 0.34671 0.35058 Eigenvalues --- 0.36358 0.37505 0.38796 0.40670 0.41523 Eigenvalues --- 0.43661 0.44995 0.48348 0.48921 0.49870 Eigenvalues --- 0.51006 0.51341 0.51498 0.51986 0.56313 Eigenvalues --- 0.57574 0.60861 0.61146 0.69690 0.94503 Eigenvalues --- 1.015321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.747 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19221 -0.19221 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.06042358 RMS(Int)= 0.01482858 Iteration 2 RMS(Cart)= 0.01441573 RMS(Int)= 0.00077551 Iteration 3 RMS(Cart)= 0.00073940 RMS(Int)= 0.00014637 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00014636 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04756 -0.00128 -0.00383 0.00440 0.00057 2.04813 R2 2.05216 -0.00126 -0.00416 0.00459 0.00043 2.05260 R3 2.07717 -0.00037 -0.00008 -0.00020 -0.00028 2.07689 R4 2.06619 -0.00130 0.00107 -0.00322 -0.00215 2.06403 R5 2.07866 -0.00057 0.00024 -0.00022 0.00002 2.07869 R6 2.06805 0.00125 -0.00203 0.00234 0.00031 2.06835 R7 2.07044 -0.00142 -0.00072 -0.00254 -0.00325 2.06719 R8 2.08371 0.00012 -0.00013 0.00037 0.00024 2.08396 R9 1.92021 -0.00147 -0.00319 0.00371 0.00052 1.92072 R10 1.83116 -0.00003 0.00067 -0.00096 -0.00029 1.83086 R11 1.83112 0.00358 -0.00259 0.00162 -0.00097 1.83015 R12 1.82564 0.00041 -0.00012 -0.00094 -0.00106 1.82458 R13 2.54819 0.00013 0.00116 -0.00124 -0.00006 2.54814 R14 2.75527 -0.00213 -0.00600 0.00596 -0.00005 2.75522 R15 2.62475 -0.00296 -0.00013 -0.00004 -0.00014 2.62461 R16 2.66283 0.00119 -0.00378 0.00601 0.00219 2.66502 R17 2.30522 -0.00103 0.00216 -0.00296 -0.00080 2.30441 R18 2.62416 -0.00397 -0.00415 0.00280 -0.00138 2.62279 R19 2.65281 -0.00155 -0.00394 0.00195 -0.00198 2.65084 R20 2.30664 0.00164 0.00132 -0.00035 0.00097 2.30761 R21 2.90118 0.00220 -0.00372 0.00306 -0.00068 2.90050 R22 2.90939 0.00002 -0.00075 -0.00463 -0.00554 2.90385 R23 2.69973 0.00020 0.00122 0.00105 0.00227 2.70199 R24 2.92306 0.00142 -0.00355 0.00596 0.00256 2.92561 R25 2.65621 -0.00086 0.00527 -0.00706 -0.00180 2.65441 R26 2.88033 0.00182 0.00015 0.00208 0.00223 2.88256 R27 2.72004 0.00213 -0.00031 0.00385 0.00346 2.72349 R28 2.78709 -0.00090 -0.00392 0.00690 0.00298 2.79007 R29 2.66635 -0.00026 -0.00086 0.00094 0.00019 2.66654 R30 2.68614 0.00029 0.00123 -0.00148 -0.00025 2.68589 A1 2.12196 0.00008 -0.00036 0.00064 0.00029 2.12225 A2 2.06610 0.00031 0.00161 -0.00247 -0.00085 2.06524 A3 2.09496 -0.00039 -0.00126 0.00175 0.00047 2.09543 A4 2.12611 -0.00024 -0.00256 0.00383 0.00125 2.12737 A5 1.99261 0.00014 0.00321 -0.00563 -0.00243 1.99018 A6 2.16425 0.00010 -0.00066 0.00176 0.00113 2.16538 A7 1.95842 0.00029 0.00292 -0.00560 -0.00276 1.95566 A8 2.21757 0.00013 -0.00137 0.00369 0.00235 2.21992 A9 2.10718 -0.00042 -0.00153 0.00187 0.00037 2.10755 A10 1.98553 0.00145 0.00267 -0.00225 0.00034 1.98587 A11 2.12981 -0.00080 -0.00299 0.00276 -0.00020 2.12961 A12 2.16753 -0.00065 0.00035 -0.00057 -0.00019 2.16734 A13 1.94657 0.00041 0.00122 0.00533 0.00672 1.95330 A14 1.95572 -0.00045 0.00140 0.00110 0.00268 1.95840 A15 1.92405 0.00038 -0.00307 0.00400 0.00082 1.92486 A16 1.80757 0.00123 -0.00065 -0.00373 -0.00495 1.80263 A17 1.84762 -0.00132 -0.00010 -0.00450 -0.00442 1.84320 A18 1.97667 -0.00025 0.00136 -0.00277 -0.00131 1.97536 A19 1.89822 0.00121 -0.00142 0.00938 0.00798 1.90619 A20 1.89661 0.00131 0.00012 0.00711 0.00730 1.90392 A21 1.92410 -0.00180 -0.00024 -0.01736 -0.01766 1.90644 A22 1.77971 -0.00089 0.00222 -0.00930 -0.00734 1.77237 A23 2.00859 -0.00102 0.00005 0.00010 0.00029 2.00887 A24 1.94942 0.00146 -0.00059 0.01173 0.01126 1.96068 A25 1.91597 0.00113 0.00313 0.00363 0.00686 1.92283 A26 1.89216 -0.00117 -0.00128 -0.00060 -0.00199 1.89017 A27 1.87890 -0.00056 0.00003 -0.00311 -0.00297 1.87593 A28 1.99776 -0.00027 -0.00037 0.00009 -0.00012 1.99764 A29 1.86652 -0.00161 -0.00005 -0.00642 -0.00694 1.85958 A30 1.90915 0.00248 -0.00141 0.00619 0.00498 1.91413 A31 1.89788 -0.00048 0.00174 -0.00625 -0.00449 1.89339 A32 1.83263 -0.00030 0.00255 -0.00606 -0.00354 1.82909 A33 1.93784 -0.00081 -0.00390 0.00409 0.00019 1.93803 A34 2.00579 0.00014 -0.00311 0.00286 -0.00020 2.00559 A35 1.88010 -0.00018 0.00012 0.00103 0.00098 1.88108 A36 1.91007 0.00157 0.00239 0.00435 0.00684 1.91692 A37 1.89541 0.00002 0.00082 0.00153 0.00235 1.89776 A38 1.89755 -0.00018 0.00271 -0.00433 -0.00162 1.89592 A39 1.95694 -0.00047 -0.00203 0.00144 -0.00059 1.95636 A40 1.89872 0.00072 -0.00050 0.00401 0.00351 1.90223 A41 1.92188 -0.00096 -0.00026 -0.00557 -0.00583 1.91605 A42 1.89244 0.00091 -0.00067 0.00302 0.00236 1.89480 A43 2.02706 0.00014 0.00036 -0.00274 -0.00273 2.02432 A44 1.99066 0.00115 0.00161 -0.00421 -0.00293 1.98773 A45 2.25432 -0.00117 -0.00243 0.00041 -0.00249 2.25182 A46 2.09800 -0.00016 -0.00184 -0.00246 -0.00488 2.09312 A47 2.06974 0.00075 -0.00074 -0.00150 -0.00285 2.06689 A48 2.09487 -0.00041 0.00149 -0.00664 -0.00574 2.08913 A49 1.93112 0.00137 -0.00041 -0.00149 -0.00260 1.92852 A50 1.89701 0.00119 -0.00156 0.00518 0.00362 1.90063 A51 1.88370 -0.00581 0.00192 -0.01194 -0.01003 1.87368 A52 1.88897 -0.00026 -0.00051 0.00022 -0.00029 1.88869 D1 0.02015 -0.00029 0.00076 -0.00151 -0.00077 0.01938 D2 3.13864 0.00001 0.00002 -0.00363 -0.00361 3.13503 D3 3.14152 -0.00023 0.00089 -0.00636 -0.00555 3.13597 D4 -0.02317 0.00007 0.00015 -0.00848 -0.00840 -0.03157 D5 -3.13979 0.00009 -0.00128 0.00488 0.00357 -3.13621 D6 -0.00582 0.00018 0.00045 -0.00121 -0.00075 -0.00657 D7 0.02139 0.00003 -0.00138 0.00955 0.00819 0.02957 D8 -3.12783 0.00012 0.00035 0.00346 0.00386 -3.12397 D9 -3.07224 -0.00032 0.00274 0.02371 0.02638 -3.04587 D10 -0.14710 0.00055 -0.00322 -0.03204 -0.03527 -0.18237 D11 0.09086 -0.00059 0.00348 0.02558 0.02898 0.11984 D12 3.01601 0.00028 -0.00247 -0.03017 -0.03267 2.98334 D13 -3.07114 -0.00059 0.00268 0.01783 0.02056 -3.05058 D14 -0.10056 0.00043 -0.00087 -0.03247 -0.03324 -0.13380 D15 0.07753 -0.00068 0.00108 0.02347 0.02456 0.10209 D16 3.04811 0.00034 -0.00247 -0.02683 -0.02924 3.01887 D17 3.13655 0.00013 0.00078 -0.00081 0.00006 3.13661 D18 0.16305 -0.00079 0.00435 0.04853 0.05292 0.21598 D19 -0.03094 -0.00031 0.00163 -0.00354 -0.00187 -0.03281 D20 -3.00443 -0.00123 0.00520 0.04579 0.05098 -2.95345 D21 -0.14605 0.00070 -0.00549 -0.04109 -0.04656 -0.19261 D22 -3.06807 -0.00033 0.00080 0.01482 0.01552 -3.05256 D23 3.02208 0.00115 -0.00630 -0.03834 -0.04457 2.97751 D24 0.10006 0.00012 -0.00001 0.01756 0.01750 0.11756 D25 -0.61593 0.00078 -0.00009 -0.03139 -0.03147 -0.64740 D26 -2.61749 -0.00074 -0.00073 -0.03867 -0.03931 -2.65680 D27 1.55220 -0.00138 -0.00152 -0.04681 -0.04829 1.50392 D28 1.49056 0.00120 0.00181 -0.02959 -0.02780 1.46276 D29 -0.51100 -0.00032 0.00117 -0.03686 -0.03564 -0.54664 D30 -2.62449 -0.00096 0.00038 -0.04500 -0.04462 -2.66911 D31 -2.70884 0.00091 0.00301 -0.03640 -0.03344 -2.74228 D32 1.57279 -0.00061 0.00237 -0.04368 -0.04128 1.53151 D33 -0.54070 -0.00125 0.00158 -0.05182 -0.05026 -0.59096 D34 -1.75196 0.00024 0.00412 0.05653 0.06055 -1.69141 D35 0.38022 -0.00062 0.00457 0.05859 0.06311 0.44333 D36 2.49766 0.00120 0.00251 0.06188 0.06437 2.56203 D37 2.43094 -0.00077 0.00233 0.05186 0.05414 2.48508 D38 -1.72007 -0.00163 0.00279 0.05392 0.05671 -1.66337 D39 0.39737 0.00020 0.00072 0.05721 0.05797 0.45534 D40 0.43802 0.00019 0.00220 0.06061 0.06279 0.50081 D41 2.57019 -0.00067 0.00265 0.06266 0.06535 2.63555 D42 -1.59555 0.00115 0.00059 0.06595 0.06662 -1.52893 D43 1.19026 -0.00078 -0.00144 0.04017 0.03872 1.22898 D44 -2.98533 -0.00087 -0.00174 0.04607 0.04458 -2.94075 D45 -1.01660 -0.00030 -0.00190 0.03762 0.03549 -0.98112 D46 2.65176 -0.00037 0.00109 -0.00592 -0.00477 2.64699 D47 0.60403 0.00026 -0.00144 0.00434 0.00293 0.60696 D48 -1.52980 -0.00172 -0.00254 -0.00397 -0.00652 -1.53633 D49 -1.62868 0.00108 0.00057 0.00303 0.00357 -1.62511 D50 2.60677 0.00170 -0.00196 0.01329 0.01127 2.61804 D51 0.47294 -0.00028 -0.00305 0.00498 0.00182 0.47475 D52 0.52536 0.00006 0.00169 0.00347 0.00516 0.53052 D53 -1.52237 0.00068 -0.00084 0.01373 0.01286 -1.50951 D54 2.62698 -0.00130 -0.00193 0.00542 0.00341 2.63039 D55 2.42473 0.00064 0.03408 0.26329 0.29742 2.72215 D56 0.27027 0.00124 0.03614 0.26465 0.30069 0.57096 D57 -1.74798 0.00204 0.03366 0.26826 0.30197 -1.44601 D58 -2.97152 0.00008 0.00342 -0.01442 -0.01100 -2.98252 D59 1.25044 -0.00025 0.00120 -0.01607 -0.01489 1.23555 D60 -0.83966 -0.00005 0.00219 -0.01345 -0.01127 -0.85093 D61 1.16657 -0.00031 0.00058 -0.01874 -0.01832 1.14826 D62 -0.89466 -0.00065 -0.00164 -0.02039 -0.02220 -0.91686 D63 -2.98475 -0.00044 -0.00065 -0.01777 -0.01858 -3.00333 D64 -0.92726 0.00013 0.00193 -0.01504 -0.01293 -0.94019 D65 -2.98849 -0.00021 -0.00029 -0.01670 -0.01681 -3.00530 D66 1.20460 0.00000 0.00070 -0.01407 -0.01320 1.19140 D67 -2.16095 -0.00028 -0.00689 -0.05451 -0.06132 -2.22226 D68 -0.10296 -0.00009 -0.00325 -0.05521 -0.05843 -0.16139 D69 2.06964 0.00007 -0.00460 -0.05541 -0.05997 2.00967 D70 0.22952 0.00007 0.00244 0.06599 0.06842 0.29794 D71 -3.12812 0.00097 -0.00386 0.01087 0.00703 -3.12110 D72 2.31390 -0.00065 0.00460 0.05571 0.06035 2.37424 D73 -1.04374 0.00025 -0.00170 0.00059 -0.00105 -1.04479 D74 -1.85171 0.00040 0.00443 0.06235 0.06671 -1.78500 D75 1.07384 0.00130 -0.00188 0.00723 0.00532 1.07915 D76 1.83887 -0.00119 0.00434 0.02619 0.03051 1.86937 D77 -0.23740 -0.00003 0.00442 0.03080 0.03525 -0.20214 D78 -2.42928 -0.00110 0.00666 0.02376 0.03039 -2.39889 D79 -0.20263 0.00089 0.01742 0.19024 0.20766 0.00503 D80 1.90983 -0.00006 0.01691 0.18930 0.20621 2.11604 D81 -2.29781 0.00080 0.01575 0.19274 0.20849 -2.08933 Item Value Threshold Converged? Maximum Force 0.005814 0.002500 NO RMS Force 0.001109 0.001667 YES Maximum Displacement 0.444489 0.010000 NO RMS Displacement 0.065046 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.490138 0.000000 3 H 7.851906 5.849167 0.000000 4 H 5.935599 4.348422 2.395178 0.000000 5 H 7.259458 5.216916 2.790959 3.872028 0.000000 6 H 4.450017 2.068613 3.936738 3.016971 3.487175 7 H 6.830742 5.510053 2.884346 2.677094 3.038468 8 H 8.307497 6.652846 2.432388 3.646161 2.536251 9 H 4.217033 4.762486 6.500533 4.415980 6.662426 10 H 8.111225 5.739599 2.404932 4.057929 2.330094 11 H 6.490096 4.263615 3.059859 2.806308 4.226201 12 H 7.183913 6.128580 4.601511 4.620116 3.356535 13 C 1.083822 2.132019 6.911207 4.938560 6.462071 14 C 2.127036 1.086189 5.736307 3.945280 5.282984 15 C 2.190935 3.436052 7.152485 5.025300 6.920729 16 C 3.932140 3.356972 4.722691 2.692457 4.835848 17 C 6.966521 4.855500 1.099042 2.156952 2.176451 18 C 5.796282 3.839357 2.196132 1.092240 3.299653 19 C 6.650740 4.713127 2.201334 2.831742 1.099994 20 C 4.584974 2.560763 3.341011 2.166953 3.108558 21 C 7.281093 5.716225 2.661887 3.216202 2.142526 22 N 3.372172 3.750217 6.092588 3.959802 6.131791 23 N 3.399881 2.082641 4.496284 2.640991 4.356855 24 O 2.709520 4.513705 8.296660 6.134419 8.060865 25 O 5.147690 4.388946 4.095662 2.302376 4.511324 26 O 5.261499 3.407760 3.298138 2.869320 2.059029 27 O 7.400313 5.041734 2.083748 3.282001 2.560651 28 O 6.031946 4.020843 2.990094 2.043699 4.385408 29 O 7.494740 6.132955 4.007064 4.464927 2.539323 6 7 8 9 10 6 H 0.000000 7 H 4.276679 0.000000 8 H 5.036461 1.785396 0.000000 9 H 5.281511 4.518680 6.303515 0.000000 10 H 3.694479 4.508669 3.806403 7.914350 0.000000 11 H 2.565389 4.926668 5.205503 6.655066 3.018821 12 H 5.224470 2.136680 2.701807 5.148712 5.518918 13 C 3.794292 5.799136 7.321711 3.300650 7.375067 14 C 2.446016 4.977328 6.337444 3.679794 6.048684 15 C 4.708415 5.602645 7.294661 2.068330 8.026761 16 C 3.345189 3.187931 4.866726 2.025325 5.928591 17 C 2.891253 2.854288 2.760756 6.103321 1.969884 18 C 2.160840 3.093307 3.769968 5.047993 3.214338 19 C 3.001218 2.142300 2.153524 5.705365 2.628860 20 C 1.094526 3.241541 4.196866 4.503090 3.712380 21 C 4.269106 1.093909 1.102782 5.440825 3.848213 22 N 4.384902 4.384766 6.129934 1.016404 7.280843 23 N 2.050225 3.673191 5.068153 3.239044 5.182183 24 O 5.915951 6.583294 8.317793 2.484794 9.237319 25 O 3.879005 2.220985 3.963032 2.449457 5.679172 26 O 2.073193 2.612802 3.368540 4.839093 3.510371 27 O 2.977714 4.229962 3.888051 7.237481 0.968851 28 O 2.517790 4.463731 5.016069 5.829427 3.598067 29 O 4.953059 2.094328 2.072964 5.772853 4.713507 11 12 13 14 15 11 H 0.000000 12 H 6.525684 0.000000 13 C 5.796807 6.276118 0.000000 14 C 4.546008 5.631245 1.348416 0.000000 15 C 6.503102 6.067084 1.458001 2.431768 0.000000 16 C 4.756812 4.186641 2.849180 2.416756 2.525831 17 C 2.474177 4.371011 6.078393 4.839994 6.478717 18 C 1.929382 4.796433 4.890384 3.703319 5.281271 19 C 3.722880 3.020792 5.764450 4.612041 6.100417 20 C 2.789779 4.349221 3.728747 2.461914 4.322767 21 C 4.920862 1.951986 6.309184 5.361835 6.303959 22 N 5.911771 5.081930 2.378766 2.666804 1.410268 23 N 3.839829 4.640253 2.417720 1.388885 2.859145 24 O 7.684849 6.904161 2.400478 3.579505 1.219443 25 O 4.866509 3.533299 4.066174 3.550572 3.612018 26 O 3.760183 3.182437 4.418754 3.284501 4.878907 27 O 2.080615 5.490803 6.649873 5.322188 7.303198 28 O 0.968473 6.198421 5.255489 4.087124 5.807185 29 O 6.068734 0.965528 6.596751 5.779132 6.563126 16 17 18 19 20 16 C 0.000000 17 C 4.177982 0.000000 18 C 3.116190 1.534881 0.000000 19 C 3.864030 1.536652 2.408520 0.000000 20 C 2.489940 2.388343 1.548168 2.343577 0.000000 21 C 3.956262 2.574668 3.301129 1.525383 3.379360 22 N 1.387918 5.558508 4.420194 5.203913 3.709440 23 N 1.402763 3.698628 2.549969 3.514778 1.476439 24 O 3.599783 7.663061 6.463824 7.244938 5.538588 25 O 1.221136 3.795490 3.005764 3.467620 2.836529 26 O 2.956818 2.387423 2.392065 1.441211 1.411070 27 O 5.237902 1.429832 2.362453 2.476971 3.000649 28 O 4.012432 2.481539 1.404655 3.662204 2.454173 29 O 4.525399 3.786633 4.484375 2.393197 4.153764 21 22 23 24 25 21 C 0.000000 22 N 5.203661 0.000000 23 N 4.139876 2.337578 0.000000 24 O 7.332202 2.287939 4.075472 0.000000 25 O 3.172289 2.283558 2.320251 4.558915 0.000000 26 O 2.425691 4.187164 2.363167 6.035943 2.997912 27 O 3.782395 6.572156 4.444232 8.518119 5.068417 28 O 4.664356 5.133552 3.252601 6.964434 4.109027 29 O 1.421314 5.589011 4.748516 7.498206 3.877198 26 27 28 29 26 O 0.000000 27 O 3.127918 0.000000 28 O 3.585153 2.632971 0.000000 29 O 2.892965 4.799430 5.862717 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.893354 -1.321766 -1.708851 2 1 0 1.456252 -1.829456 -1.768665 3 1 0 -3.301323 -0.264466 1.252765 4 1 0 -0.960026 -0.599407 1.630945 5 1 0 -3.050378 0.761780 -1.330507 6 1 0 -0.513556 -1.625566 -1.170800 7 1 0 -1.469367 1.946396 0.978037 8 1 0 -3.236936 2.124607 0.800331 9 1 0 2.990107 1.362938 1.415229 10 1 0 -4.164095 -1.210348 -0.783071 11 1 0 -2.010659 -2.922881 0.459194 12 1 0 -1.294493 3.494394 -0.484332 13 6 0 3.198564 -0.854696 -1.020533 14 6 0 1.877629 -1.122706 -1.059614 15 6 0 3.720484 0.106685 -0.056629 16 6 0 1.332435 0.453191 0.689678 17 6 0 -2.710488 -0.551359 0.371573 18 6 0 -1.346539 -1.136928 0.762230 19 6 0 -2.338751 0.659871 -0.497928 20 6 0 -0.489537 -0.779680 -0.476619 21 6 0 -2.288832 1.985845 0.254464 22 7 0 2.706909 0.625884 0.775208 23 7 0 0.943862 -0.560267 -0.198950 24 8 0 4.880252 0.457748 0.080243 25 8 0 0.553988 1.113797 1.359598 26 8 0 -1.045225 0.375568 -1.066306 27 8 0 -3.377876 -1.584234 -0.357936 28 8 0 -1.345267 -2.515273 1.032821 29 8 0 -2.118880 3.035282 -0.688898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8158462 0.3105717 0.2591570 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1318.7625209388 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.007070894 A.U. after 13 cycles Convg = 0.7469D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004786328 RMS 0.001347221 Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00289 0.00450 0.00478 0.01332 Eigenvalues --- 0.01363 0.01840 0.02239 0.02465 0.02601 Eigenvalues --- 0.02666 0.02698 0.02803 0.02857 0.02935 Eigenvalues --- 0.03244 0.03667 0.04182 0.04872 0.04996 Eigenvalues --- 0.05327 0.05438 0.05795 0.05915 0.06050 Eigenvalues --- 0.06329 0.06849 0.07050 0.07884 0.08814 Eigenvalues --- 0.11009 0.11796 0.13583 0.13779 0.15706 Eigenvalues --- 0.15762 0.16011 0.16111 0.16312 0.16324 Eigenvalues --- 0.17759 0.19723 0.20891 0.21942 0.22276 Eigenvalues --- 0.22895 0.23110 0.24315 0.24968 0.25882 Eigenvalues --- 0.26301 0.27793 0.28691 0.30552 0.33654 Eigenvalues --- 0.33835 0.34296 0.34407 0.34710 0.35044 Eigenvalues --- 0.35862 0.37275 0.38724 0.40685 0.41492 Eigenvalues --- 0.43570 0.45133 0.48352 0.49103 0.50003 Eigenvalues --- 0.51034 0.51344 0.51499 0.52402 0.55810 Eigenvalues --- 0.56343 0.60860 0.61096 0.64058 0.94205 Eigenvalues --- 1.013291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.93773 -0.26885 0.07380 0.17201 -0.15387 DIIS coeff's: 0.23917 Cosine: 0.674 > 0.620 Length: 1.442 GDIIS step was calculated using 6 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03615616 RMS(Int)= 0.00069243 Iteration 2 RMS(Cart)= 0.00091659 RMS(Int)= 0.00010001 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00010001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04813 -0.00144 -0.00209 0.00042 -0.00167 2.04646 R2 2.05260 -0.00135 -0.00208 0.00030 -0.00179 2.05081 R3 2.07689 -0.00044 0.00002 -0.00042 -0.00040 2.07648 R4 2.06403 -0.00161 0.00010 -0.00263 -0.00253 2.06150 R5 2.07869 -0.00080 -0.00093 -0.00023 -0.00115 2.07753 R6 2.06835 0.00147 -0.00066 0.00376 0.00310 2.07145 R7 2.06719 -0.00130 -0.00104 -0.00063 -0.00167 2.06552 R8 2.08396 -0.00100 -0.00000 -0.00166 -0.00166 2.08229 R9 1.92072 -0.00153 -0.00183 0.00043 -0.00140 1.91933 R10 1.83086 -0.00001 0.00021 0.00006 0.00027 1.83113 R11 1.83015 0.00443 0.00135 0.00162 0.00296 1.83311 R12 1.82458 0.00089 0.00049 0.00030 0.00079 1.82537 R13 2.54814 -0.00011 0.00076 -0.00031 0.00049 2.54862 R14 2.75522 -0.00220 -0.00400 -0.00009 -0.00407 2.75115 R15 2.62461 -0.00193 -0.00134 -0.00123 -0.00255 2.62206 R16 2.66502 0.00091 0.00050 0.00148 0.00197 2.66699 R17 2.30441 -0.00107 0.00029 -0.00013 0.00016 2.30457 R18 2.62279 -0.00353 -0.00453 -0.00010 -0.00466 2.61812 R19 2.65084 -0.00009 -0.00160 0.00055 -0.00107 2.64977 R20 2.30761 0.00082 0.00161 0.00029 0.00190 2.30951 R21 2.90050 0.00251 0.00103 -0.00279 -0.00182 2.89869 R22 2.90385 0.00007 -0.00102 0.00094 -0.00014 2.90371 R23 2.70199 -0.00036 0.00025 -0.00034 -0.00009 2.70190 R24 2.92561 0.00220 -0.00109 -0.00092 -0.00196 2.92365 R25 2.65441 -0.00137 0.00301 0.00287 0.00587 2.66029 R26 2.88256 0.00233 0.00152 0.00289 0.00441 2.88696 R27 2.72349 0.00307 0.00151 0.00359 0.00511 2.72860 R28 2.79007 -0.00022 -0.00229 -0.00112 -0.00342 2.78665 R29 2.66654 -0.00024 0.00174 -0.00362 -0.00180 2.66473 R30 2.68589 0.00061 0.00242 -0.00219 0.00023 2.68612 A1 2.12225 0.00000 -0.00104 -0.00057 -0.00165 2.12061 A2 2.06524 0.00047 0.00202 0.00058 0.00257 2.06781 A3 2.09543 -0.00047 -0.00094 -0.00009 -0.00091 2.09452 A4 2.12737 -0.00076 -0.00343 0.00050 -0.00298 2.12439 A5 1.99018 0.00026 0.00314 -0.00035 0.00274 1.99292 A6 2.16538 0.00050 0.00024 -0.00012 0.00022 2.16560 A7 1.95566 0.00075 0.00184 0.00079 0.00269 1.95835 A8 2.21992 -0.00023 -0.00015 -0.00023 -0.00038 2.21953 A9 2.10755 -0.00051 -0.00170 -0.00059 -0.00230 2.10525 A10 1.98587 0.00156 0.00306 0.00088 0.00394 1.98980 A11 2.12961 -0.00180 -0.00124 -0.00127 -0.00252 2.12709 A12 2.16734 0.00023 -0.00176 0.00052 -0.00125 2.16609 A13 1.95330 0.00063 0.00040 0.00669 0.00716 1.96046 A14 1.95840 -0.00066 -0.00044 0.00121 0.00079 1.95919 A15 1.92486 0.00085 -0.00119 -0.00096 -0.00217 1.92269 A16 1.80263 0.00164 -0.00137 -0.00148 -0.00301 1.79961 A17 1.84320 -0.00209 0.00309 -0.00891 -0.00577 1.83743 A18 1.97536 -0.00041 -0.00025 0.00311 0.00293 1.97828 A19 1.90619 0.00192 -0.00076 0.00552 0.00478 1.91098 A20 1.90392 0.00089 0.00124 0.00513 0.00640 1.91032 A21 1.90644 -0.00195 0.00294 -0.00760 -0.00471 1.90173 A22 1.77237 -0.00091 0.00156 -0.00799 -0.00648 1.76589 A23 2.00887 -0.00181 0.00038 -0.00112 -0.00067 2.00820 A24 1.96068 0.00215 -0.00546 0.00687 0.00138 1.96206 A25 1.92283 0.00136 0.00528 0.00836 0.01366 1.93649 A26 1.89017 -0.00171 -0.00663 0.00055 -0.00613 1.88404 A27 1.87593 -0.00063 -0.00509 -0.00083 -0.00591 1.87002 A28 1.99764 0.00015 0.00120 -0.00130 -0.00009 1.99755 A29 1.85958 -0.00204 -0.00316 -0.00529 -0.00842 1.85116 A30 1.91413 0.00287 0.00820 -0.00158 0.00662 1.92075 A31 1.89339 0.00004 0.00097 -0.00548 -0.00457 1.88883 A32 1.82909 -0.00142 -0.00065 0.00450 0.00387 1.83297 A33 1.93803 -0.00147 -0.00733 -0.00464 -0.01203 1.92600 A34 2.00559 0.00107 0.00119 0.00513 0.00630 2.01189 A35 1.88108 -0.00047 -0.00009 -0.00261 -0.00269 1.87839 A36 1.91692 0.00211 0.00536 0.00281 0.00813 1.92504 A37 1.89776 -0.00004 0.00072 0.00037 0.00104 1.89880 A38 1.89592 0.00033 0.00386 0.00303 0.00689 1.90281 A39 1.95636 -0.00135 -0.00154 -0.00538 -0.00699 1.94937 A40 1.90223 0.00025 -0.00126 0.00303 0.00179 1.90402 A41 1.91605 -0.00192 0.00028 -0.00960 -0.00932 1.90673 A42 1.89480 0.00279 -0.00205 0.00890 0.00686 1.90166 A43 2.02432 0.00020 0.00045 -0.00080 0.00033 2.02465 A44 1.98773 0.00125 0.00379 0.00086 0.00528 1.99302 A45 2.25182 -0.00126 -0.00178 -0.00182 -0.00294 2.24888 A46 2.09312 -0.00089 -0.00162 0.00171 0.00004 2.09316 A47 2.06689 -0.00186 -0.00197 0.00139 -0.00069 2.06620 A48 2.08913 0.00312 0.00309 0.00179 0.00479 2.09392 A49 1.92852 0.00181 0.00110 -0.00129 -0.00011 1.92841 A50 1.90063 0.00050 -0.00095 -0.00099 -0.00194 1.89869 A51 1.87368 -0.00479 0.00097 -0.00520 -0.00423 1.86945 A52 1.88869 -0.00086 -0.00019 -0.00386 -0.00404 1.88464 D1 0.01938 -0.00015 0.00031 -0.00247 -0.00216 0.01722 D2 3.13503 0.00013 -0.00179 -0.00124 -0.00302 3.13201 D3 3.13597 0.00007 0.00415 -0.00608 -0.00189 3.13408 D4 -0.03157 0.00035 0.00204 -0.00485 -0.00275 -0.03431 D5 -3.13621 0.00008 -0.00876 0.01310 0.00438 -3.13183 D6 -0.00657 0.00032 -0.00584 0.01104 0.00518 -0.00140 D7 0.02957 -0.00012 -0.01248 0.01661 0.00418 0.03375 D8 -3.12397 0.00012 -0.00955 0.01455 0.00497 -3.11900 D9 -3.04587 -0.00076 0.00143 -0.01169 -0.01024 -3.05611 D10 -0.18237 0.00125 -0.00054 0.00808 0.00756 -0.17481 D11 0.11984 -0.00100 0.00351 -0.01284 -0.00936 0.11048 D12 2.98334 0.00100 0.00153 0.00693 0.00844 2.99178 D13 -3.05058 -0.00071 -0.00598 -0.00343 -0.00953 -3.06011 D14 -0.13380 0.00054 0.02050 -0.01337 0.00709 -0.12671 D15 0.10209 -0.00094 -0.00868 -0.00152 -0.01028 0.09181 D16 3.01887 0.00031 0.01779 -0.01146 0.00634 3.02521 D17 3.13661 0.00018 0.01058 -0.01252 -0.00211 3.13451 D18 0.21598 -0.00094 -0.01537 -0.00258 -0.01798 0.19800 D19 -0.03281 -0.00046 0.01306 -0.00772 0.00519 -0.02762 D20 -2.95345 -0.00158 -0.01289 0.00222 -0.01068 -2.96413 D21 -0.19261 0.00097 0.00206 0.01566 0.01765 -0.17496 D22 -3.05256 -0.00026 0.00477 -0.00430 0.00045 -3.05210 D23 2.97751 0.00166 -0.00049 0.01077 0.01018 2.98769 D24 0.11756 0.00044 0.00222 -0.00919 -0.00701 0.11055 D25 -0.64740 0.00051 -0.00055 -0.02668 -0.02723 -0.67464 D26 -2.65680 -0.00080 -0.00239 -0.03077 -0.03318 -2.68998 D27 1.50392 -0.00186 0.00302 -0.03318 -0.03016 1.47375 D28 1.46276 0.00105 -0.00171 -0.02268 -0.02444 1.43832 D29 -0.54664 -0.00026 -0.00356 -0.02677 -0.03038 -0.57702 D30 -2.66911 -0.00132 0.00186 -0.02918 -0.02736 -2.69647 D31 -2.74228 0.00044 -0.00128 -0.02365 -0.02494 -2.76722 D32 1.53151 -0.00087 -0.00313 -0.02774 -0.03088 1.50062 D33 -0.59096 -0.00194 0.00229 -0.03015 -0.02787 -0.61883 D34 -1.69141 0.00001 0.01092 0.01948 0.03036 -1.66105 D35 0.44333 -0.00108 0.00714 0.02570 0.03281 0.47614 D36 2.56203 0.00119 0.01603 0.01911 0.03511 2.59715 D37 2.48508 -0.00141 0.01151 0.01175 0.02324 2.50832 D38 -1.66337 -0.00250 0.00773 0.01797 0.02569 -1.63768 D39 0.45534 -0.00023 0.01662 0.01139 0.02799 0.48333 D40 0.50081 0.00029 0.00876 0.02168 0.03044 0.53125 D41 2.63555 -0.00080 0.00498 0.02790 0.03289 2.66843 D42 -1.52893 0.00147 0.01387 0.02132 0.03519 -1.49374 D43 1.22898 -0.00053 -0.01753 0.02515 0.00759 1.23657 D44 -2.94075 -0.00057 -0.01586 0.02730 0.01153 -2.92922 D45 -0.98112 -0.00002 -0.01580 0.02188 0.00601 -0.97511 D46 2.64699 -0.00038 -0.00453 0.04001 0.03548 2.68248 D47 0.60696 0.00072 -0.00512 0.03500 0.02991 0.63687 D48 -1.53633 -0.00239 -0.01278 0.02985 0.01708 -1.51925 D49 -1.62511 0.00170 -0.00412 0.04440 0.04024 -1.58487 D50 2.61804 0.00280 -0.00472 0.03938 0.03467 2.65271 D51 0.47475 -0.00031 -0.01237 0.03423 0.02183 0.49659 D52 0.53052 0.00007 -0.00545 0.04159 0.03609 0.56661 D53 -1.50951 0.00117 -0.00604 0.03657 0.03052 -1.47899 D54 2.63039 -0.00194 -0.01370 0.03142 0.01769 2.64807 D55 2.72215 -0.00096 -0.09389 0.09308 -0.00083 2.72132 D56 0.57096 -0.00065 -0.09552 0.09261 -0.00295 0.56801 D57 -1.44601 0.00022 -0.09395 0.09881 0.00491 -1.44110 D58 -2.98252 -0.00008 0.00062 -0.03690 -0.03631 -3.01883 D59 1.23555 -0.00037 -0.00175 -0.04080 -0.04257 1.19298 D60 -0.85093 0.00017 -0.00021 -0.03619 -0.03639 -0.88732 D61 1.14826 -0.00065 -0.00200 -0.04728 -0.04933 1.09893 D62 -0.91686 -0.00094 -0.00437 -0.05118 -0.05559 -0.97245 D63 -3.00333 -0.00040 -0.00283 -0.04657 -0.04941 -3.05275 D64 -0.94019 -0.00022 -0.00482 -0.03846 -0.04324 -0.98343 D65 -3.00530 -0.00050 -0.00719 -0.04235 -0.04950 -3.05480 D66 1.19140 0.00004 -0.00565 -0.03775 -0.04332 1.14808 D67 -2.22226 0.00021 -0.02783 0.00485 -0.02296 -2.24523 D68 -0.16139 0.00042 -0.02587 0.01143 -0.01436 -0.17576 D69 2.00967 0.00104 -0.02140 0.00552 -0.01586 1.99381 D70 0.29794 -0.00054 0.02326 -0.02395 -0.00071 0.29723 D71 -3.12110 0.00081 0.02061 -0.00424 0.01633 -3.10477 D72 2.37424 -0.00084 0.02467 -0.02481 -0.00017 2.37407 D73 -1.04479 0.00050 0.02202 -0.00510 0.01686 -1.02793 D74 -1.78500 0.00092 0.02952 -0.02244 0.00716 -1.77784 D75 1.07915 0.00227 0.02687 -0.00273 0.02419 1.10334 D76 1.86937 -0.00140 0.02116 -0.03989 -0.01873 1.85065 D77 -0.20214 -0.00032 0.02415 -0.02895 -0.00478 -0.20692 D78 -2.39889 -0.00273 0.01915 -0.03543 -0.01622 -2.41511 D79 0.00503 0.00213 -0.04402 0.14303 0.09895 0.10398 D80 2.11604 -0.00014 -0.04395 0.13331 0.08940 2.20545 D81 -2.08933 0.00071 -0.04652 0.13670 0.09020 -1.99913 Item Value Threshold Converged? Maximum Force 0.004786 0.002500 NO RMS Force 0.001347 0.001667 YES Maximum Displacement 0.142065 0.010000 NO RMS Displacement 0.036087 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485152 0.000000 3 H 7.863775 5.841424 0.000000 4 H 5.958354 4.369457 2.412228 0.000000 5 H 7.254711 5.205064 2.789185 3.864925 0.000000 6 H 4.448557 2.071037 3.910541 3.023123 3.478833 7 H 6.900305 5.550109 2.871669 2.620171 3.040977 8 H 8.345467 6.667585 2.472972 3.652580 2.516703 9 H 4.217255 4.762374 6.572731 4.434425 6.692029 10 H 8.036224 5.654733 2.404503 4.058411 2.347660 11 H 6.455269 4.245584 3.040602 2.804155 4.262588 12 H 7.107289 6.041092 4.596944 4.507276 3.344035 13 C 1.082938 2.129716 6.933009 4.962802 6.463179 14 C 2.125559 1.085244 5.746542 3.966740 5.279100 15 C 2.189905 3.431832 7.194458 5.048510 6.929986 16 C 3.929730 3.356167 4.778997 2.706655 4.862074 17 C 6.955729 4.834507 1.098828 2.158617 2.185837 18 C 5.794232 3.841127 2.200204 1.090899 3.308534 19 C 6.656368 4.706964 2.201666 2.817286 1.099383 20 C 4.580744 2.559419 3.343829 2.169757 3.113876 21 C 7.307549 5.722930 2.671486 3.179913 2.139545 22 N 3.373245 3.750263 6.149725 3.980864 6.151205 23 N 3.397430 2.082517 4.521515 2.661272 4.362622 24 O 2.709078 4.509382 8.343958 6.158298 8.070865 25 O 5.146950 4.389651 4.170810 2.297461 4.552491 26 O 5.263434 3.401301 3.302537 2.860959 2.056553 27 O 7.333841 4.969210 2.082007 3.282413 2.585544 28 O 6.013833 4.021978 2.983075 2.042022 4.412243 29 O 7.482462 6.114001 4.025669 4.406800 2.558535 6 7 8 9 10 6 H 0.000000 7 H 4.285081 0.000000 8 H 5.036256 1.784626 0.000000 9 H 5.285926 4.612552 6.394231 0.000000 10 H 3.614200 4.508208 3.845289 7.921484 0.000000 11 H 2.558489 4.896095 5.225660 6.629908 3.018034 12 H 5.143161 2.128192 2.719954 5.088387 5.521611 13 C 3.795561 5.869601 7.366061 3.300820 7.315984 14 C 2.447040 5.029959 6.367892 3.680359 5.984484 15 C 4.708284 5.685585 7.357298 2.068883 7.990307 16 C 3.348797 3.264180 4.938903 2.025911 5.927184 17 C 2.859508 2.839146 2.787718 6.136860 1.968656 18 C 2.157730 3.060291 3.784508 5.051288 3.207867 19 C 2.988101 2.148764 2.156236 5.744314 2.627886 20 C 1.096165 3.254935 4.213454 4.504922 3.674981 21 C 4.260979 1.093026 1.101902 5.498860 3.867856 22 N 4.388127 4.467886 6.203622 1.015664 7.269895 23 N 2.052805 3.719663 5.106830 3.240292 5.146393 24 O 5.915878 6.672000 8.386152 2.483186 9.202762 25 O 3.883348 2.301440 4.054296 2.449685 5.709718 26 O 2.065225 2.648387 3.379033 4.862465 3.479705 27 O 2.905311 4.220078 3.923313 7.235720 0.968994 28 O 2.525937 4.424504 5.033414 5.802022 3.600946 29 O 4.936665 2.088930 2.065750 5.767675 4.758638 11 12 13 14 15 11 H 0.000000 12 H 6.462547 0.000000 13 C 5.766596 6.195555 0.000000 14 C 4.521884 5.541923 1.348673 0.000000 15 C 6.470919 5.991269 1.455847 2.429461 0.000000 16 C 4.735982 4.107859 2.847453 2.415129 2.522777 17 C 2.471380 4.337376 6.075615 4.830450 6.488805 18 C 1.930381 4.708024 4.890968 3.703549 5.281402 19 C 3.733550 2.990793 5.775263 4.615219 6.120586 20 C 2.788367 4.261140 3.726496 2.458695 4.319362 21 C 4.915581 1.949687 6.338348 5.378576 6.344419 22 N 5.886135 5.004542 2.379976 2.667628 1.411308 23 N 3.823430 4.545302 2.416889 1.387537 2.856718 24 O 7.651060 6.835222 2.398354 3.577446 1.219525 25 O 4.850481 3.467562 4.065843 3.549947 3.610326 26 O 3.766150 3.116585 4.424185 3.284097 4.889065 27 O 2.080014 5.467189 6.596110 5.264675 7.266581 28 O 0.970042 6.113579 5.238558 4.077097 5.782828 29 O 6.070474 0.965944 6.582808 5.759560 6.549734 16 17 18 19 20 16 C 0.000000 17 C 4.204044 0.000000 18 C 3.117372 1.533920 0.000000 19 C 3.897455 1.536577 2.404833 0.000000 20 C 2.491326 2.380470 1.547132 2.344937 0.000000 21 C 4.000624 2.576491 3.283015 1.527716 3.379155 22 N 1.385451 5.581356 4.422582 5.232845 3.709171 23 N 1.402197 3.702274 2.552685 3.525581 1.474632 24 O 3.596399 7.675666 6.464334 7.267028 5.535219 25 O 1.222139 3.837196 3.003879 3.514446 2.839454 26 O 2.979137 2.381976 2.388114 1.443914 1.410115 27 O 5.230536 1.429785 2.356467 2.479251 2.966325 28 O 3.988878 2.482762 1.407763 3.668106 2.456951 29 O 4.515117 3.795137 4.455673 2.401102 4.133388 21 22 23 24 25 21 C 0.000000 22 N 5.248972 0.000000 23 N 4.157584 2.338035 0.000000 24 O 7.377057 2.287446 4.073086 0.000000 25 O 3.228450 2.280632 2.319846 4.556600 0.000000 26 O 2.435447 4.203780 2.367612 6.046591 3.028332 27 O 3.793491 6.556498 4.410149 8.482848 5.086865 28 O 4.649938 5.109351 3.242990 6.938641 4.081799 29 O 1.421434 5.574938 4.725402 7.486280 3.874040 26 27 28 29 26 O 0.000000 27 O 3.103514 0.000000 28 O 3.589568 2.635910 0.000000 29 O 2.885113 4.826767 5.844178 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.876719 -1.339224 -1.710187 2 1 0 1.440383 -1.826730 -1.761036 3 1 0 -3.348609 -0.296528 1.213232 4 1 0 -0.987233 -0.545314 1.638495 5 1 0 -3.058990 0.758129 -1.352575 6 1 0 -0.527491 -1.619401 -1.149739 7 1 0 -1.552760 1.935304 1.012392 8 1 0 -3.305963 2.130816 0.742305 9 1 0 3.007511 1.365771 1.406336 10 1 0 -4.112542 -1.277494 -0.844861 11 1 0 -1.974127 -2.917128 0.514296 12 1 0 -1.247498 3.428012 -0.473488 13 6 0 3.189401 -0.861100 -1.023349 14 6 0 1.866100 -1.119327 -1.056692 15 6 0 3.719424 0.102143 -0.069028 16 6 0 1.341449 0.459900 0.693631 17 6 0 -2.721007 -0.566854 0.352731 18 6 0 -1.350819 -1.109340 0.778413 19 6 0 -2.360398 0.652236 -0.510316 20 6 0 -0.493461 -0.765868 -0.462788 21 6 0 -2.333000 1.978104 0.248128 22 7 0 2.714075 0.632998 0.767187 23 7 0 0.940245 -0.546511 -0.196498 24 8 0 4.881434 0.449310 0.059220 25 8 0 0.570182 1.122496 1.371672 26 8 0 -1.058400 0.374804 -1.069531 27 8 0 -3.331479 -1.625706 -0.389187 28 8 0 -1.322796 -2.482591 1.086944 29 8 0 -2.105913 3.034064 -0.675915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8152427 0.3103920 0.2596394 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1318.6012035646 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.008074353 A.U. after 12 cycles Convg = 0.6549D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004180186 RMS 0.000874536 Step number 17 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 2.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00293 0.00447 0.00529 0.00818 Eigenvalues --- 0.01367 0.01626 0.02238 0.02466 0.02595 Eigenvalues --- 0.02666 0.02698 0.02777 0.02853 0.02944 Eigenvalues --- 0.03247 0.03689 0.04164 0.04877 0.05004 Eigenvalues --- 0.05268 0.05442 0.05802 0.05900 0.06264 Eigenvalues --- 0.06329 0.06914 0.07134 0.07943 0.08778 Eigenvalues --- 0.11156 0.11438 0.13289 0.13802 0.15695 Eigenvalues --- 0.15789 0.15976 0.16074 0.16279 0.16318 Eigenvalues --- 0.17739 0.20426 0.21154 0.21872 0.22270 Eigenvalues --- 0.22742 0.23309 0.24427 0.24972 0.25674 Eigenvalues --- 0.26201 0.27900 0.28636 0.29681 0.33378 Eigenvalues --- 0.33903 0.34259 0.34414 0.34561 0.34971 Eigenvalues --- 0.36223 0.37265 0.39002 0.39760 0.41497 Eigenvalues --- 0.42815 0.47005 0.48369 0.49256 0.50872 Eigenvalues --- 0.51336 0.51490 0.51518 0.52699 0.54481 Eigenvalues --- 0.56695 0.60795 0.61120 0.61924 0.94158 Eigenvalues --- 1.011241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.79150 -1.79150 Cosine: 0.963 > 0.500 Length: 1.038 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.09922170 RMS(Int)= 0.03261381 Iteration 2 RMS(Cart)= 0.02599417 RMS(Int)= 0.00574809 Iteration 3 RMS(Cart)= 0.00524546 RMS(Int)= 0.00029329 Iteration 4 RMS(Cart)= 0.00013115 RMS(Int)= 0.00026203 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026203 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04646 -0.00086 -0.00168 -0.00114 -0.00282 2.04364 R2 2.05081 -0.00072 -0.00179 -0.00105 -0.00285 2.04797 R3 2.07648 -0.00021 -0.00041 -0.00035 -0.00076 2.07573 R4 2.06150 -0.00085 -0.00254 -0.00319 -0.00573 2.05577 R5 2.07753 -0.00051 -0.00116 -0.00137 -0.00253 2.07501 R6 2.07145 0.00046 0.00311 0.00332 0.00643 2.07788 R7 2.06552 -0.00003 -0.00168 -0.00043 -0.00211 2.06341 R8 2.08229 -0.00098 -0.00167 -0.00488 -0.00655 2.07574 R9 1.91933 -0.00104 -0.00140 -0.00105 -0.00245 1.91687 R10 1.83113 -0.00006 0.00027 0.00019 0.00046 1.83159 R11 1.83311 0.00301 0.00298 0.00374 0.00671 1.83983 R12 1.82537 0.00058 0.00079 0.00087 0.00165 1.82702 R13 2.54862 -0.00001 0.00049 0.00031 0.00081 2.54943 R14 2.75115 -0.00088 -0.00409 -0.00252 -0.00662 2.74453 R15 2.62206 -0.00131 -0.00256 -0.00290 -0.00544 2.61663 R16 2.66699 0.00065 0.00197 0.00289 0.00485 2.67183 R17 2.30457 -0.00089 0.00016 -0.00035 -0.00019 2.30438 R18 2.61812 -0.00207 -0.00468 -0.00361 -0.00831 2.60982 R19 2.64977 -0.00003 -0.00107 -0.00029 -0.00135 2.64842 R20 2.30951 0.00050 0.00190 0.00132 0.00322 2.31273 R21 2.89869 0.00220 -0.00182 0.00004 -0.00217 2.89651 R22 2.90371 -0.00040 -0.00014 -0.00438 -0.00480 2.89891 R23 2.70190 0.00022 -0.00009 0.00155 0.00146 2.70336 R24 2.92365 0.00194 -0.00197 0.00160 -0.00023 2.92342 R25 2.66029 -0.00300 0.00590 0.00014 0.00604 2.66632 R26 2.88696 0.00094 0.00443 0.00457 0.00899 2.89596 R27 2.72860 0.00138 0.00513 0.00730 0.01260 2.74121 R28 2.78665 -0.00143 -0.00343 -0.00636 -0.00979 2.77686 R29 2.66473 0.00034 -0.00181 -0.00186 -0.00326 2.66148 R30 2.68612 0.00023 0.00023 -0.00157 -0.00134 2.68478 A1 2.12061 0.00011 -0.00166 -0.00071 -0.00235 2.11825 A2 2.06781 0.00013 0.00258 0.00136 0.00396 2.07176 A3 2.09452 -0.00024 -0.00092 -0.00063 -0.00158 2.09293 A4 2.12439 -0.00017 -0.00299 -0.00064 -0.00363 2.12076 A5 1.99292 0.00014 0.00276 0.00144 0.00420 1.99712 A6 2.16560 0.00004 0.00022 -0.00071 -0.00049 2.16510 A7 1.95835 0.00032 0.00270 0.00198 0.00460 1.96295 A8 2.21953 -0.00015 -0.00038 -0.00046 -0.00083 2.21871 A9 2.10525 -0.00017 -0.00231 -0.00143 -0.00372 2.10153 A10 1.98980 0.00058 0.00395 0.00145 0.00536 1.99517 A11 2.12709 -0.00014 -0.00253 -0.00006 -0.00258 2.12451 A12 2.16609 -0.00046 -0.00126 -0.00147 -0.00272 2.16337 A13 1.96046 0.00007 0.00719 0.01045 0.01824 1.97869 A14 1.95919 -0.00006 0.00079 0.00703 0.00826 1.96746 A15 1.92269 0.00069 -0.00218 0.00341 0.00102 1.92372 A16 1.79961 0.00057 -0.00303 -0.00807 -0.01261 1.78700 A17 1.83743 -0.00053 -0.00579 -0.00882 -0.01432 1.82311 A18 1.97828 -0.00078 0.00294 -0.00530 -0.00222 1.97606 A19 1.91098 0.00126 0.00480 0.01543 0.02046 1.93144 A20 1.91032 0.00060 0.00643 0.00637 0.01318 1.92349 A21 1.90173 -0.00158 -0.00473 -0.02124 -0.02626 1.87547 A22 1.76589 -0.00079 -0.00651 -0.01093 -0.01856 1.74733 A23 2.00820 -0.00120 -0.00067 -0.00497 -0.00503 2.00317 A24 1.96206 0.00192 0.00139 0.01767 0.01944 1.98150 A25 1.93649 0.00033 0.01372 0.01440 0.02830 1.96479 A26 1.88404 -0.00016 -0.00616 0.00122 -0.00521 1.87883 A27 1.87002 -0.00043 -0.00593 -0.00563 -0.01114 1.85888 A28 1.99755 -0.00045 -0.00009 -0.00385 -0.00375 1.99381 A29 1.85116 -0.00007 -0.00846 -0.00569 -0.01475 1.83641 A30 1.92075 0.00080 0.00665 -0.00081 0.00594 1.92669 A31 1.88883 -0.00016 -0.00459 -0.00486 -0.00962 1.87921 A32 1.83297 -0.00074 0.00389 -0.00084 0.00310 1.83607 A33 1.92600 -0.00043 -0.01208 -0.00351 -0.01572 1.91029 A34 2.01189 0.00078 0.00633 0.00821 0.01472 2.02661 A35 1.87839 0.00006 -0.00270 -0.00306 -0.00646 1.87193 A36 1.92504 0.00042 0.00816 0.00357 0.01195 1.93699 A37 1.89880 -0.00004 0.00104 -0.00058 0.00013 1.89893 A38 1.90281 -0.00014 0.00692 0.00649 0.01335 1.91616 A39 1.94937 -0.00064 -0.00702 -0.00594 -0.01337 1.93600 A40 1.90402 0.00010 0.00180 0.00247 0.00443 1.90845 A41 1.90673 -0.00134 -0.00936 -0.02074 -0.03020 1.87654 A42 1.90166 0.00207 0.00689 0.01848 0.02534 1.92700 A43 2.02465 0.00008 0.00033 -0.00061 -0.00033 2.02432 A44 1.99302 0.00062 0.00531 0.00345 0.00873 2.00175 A45 2.24888 -0.00054 -0.00295 -0.00252 -0.00562 2.24326 A46 2.09316 -0.00004 0.00004 0.00254 0.00217 2.09532 A47 2.06620 0.00025 -0.00069 0.00324 0.00214 2.06834 A48 2.09392 0.00005 0.00481 0.00152 0.00593 2.09984 A49 1.92841 0.00027 -0.00011 -0.00554 -0.00648 1.92193 A50 1.89869 0.00104 -0.00195 0.00345 0.00150 1.90019 A51 1.86945 -0.00418 -0.00425 -0.01226 -0.01651 1.85294 A52 1.88464 -0.00074 -0.00406 -0.00958 -0.01364 1.87100 D1 0.01722 -0.00015 -0.00217 -0.00376 -0.00591 0.01131 D2 3.13201 0.00011 -0.00303 0.00103 -0.00202 3.12999 D3 3.13408 0.00005 -0.00190 -0.00298 -0.00485 3.12923 D4 -0.03431 0.00031 -0.00276 0.00181 -0.00096 -0.03527 D5 -3.13183 -0.00010 0.00440 0.00922 0.01360 -3.11823 D6 -0.00140 0.00026 0.00520 0.01831 0.02352 0.02213 D7 0.03375 -0.00029 0.00420 0.00849 0.01266 0.04641 D8 -3.11900 0.00007 0.00499 0.01758 0.02258 -3.09642 D9 -3.05611 -0.00032 -0.01028 -0.01217 -0.02240 -3.07850 D10 -0.17481 0.00081 0.00759 0.01919 0.02676 -0.14805 D11 0.11048 -0.00057 -0.00940 -0.01661 -0.02594 0.08454 D12 2.99178 0.00056 0.00847 0.01475 0.02322 3.01499 D13 -3.06011 -0.00050 -0.00957 -0.00731 -0.01682 -3.07694 D14 -0.12671 0.00058 0.00712 -0.00492 0.00219 -0.12452 D15 0.09181 -0.00084 -0.01032 -0.01573 -0.02601 0.06580 D16 3.02521 0.00025 0.00637 -0.01335 -0.00700 3.01822 D17 3.13451 0.00024 -0.00211 -0.00666 -0.00872 3.12579 D18 0.19800 -0.00078 -0.01806 -0.00863 -0.02667 0.17133 D19 -0.02762 -0.00036 0.00522 -0.01076 -0.00548 -0.03310 D20 -2.96413 -0.00138 -0.01072 -0.01273 -0.02343 -2.98755 D21 -0.17496 0.00062 0.01772 0.01842 0.03624 -0.13872 D22 -3.05210 -0.00056 0.00045 -0.01370 -0.01323 -3.06534 D23 2.98769 0.00122 0.01022 0.02261 0.03291 3.02060 D24 0.11055 0.00005 -0.00705 -0.00951 -0.01656 0.09399 D25 -0.67464 0.00054 -0.02735 -0.04710 -0.07449 -0.74912 D26 -2.68998 -0.00025 -0.03333 -0.05496 -0.08808 -2.77807 D27 1.47375 -0.00143 -0.03030 -0.06662 -0.09684 1.37692 D28 1.43832 0.00085 -0.02454 -0.03825 -0.06298 1.37534 D29 -0.57702 0.00007 -0.03052 -0.04611 -0.07658 -0.65360 D30 -2.69647 -0.00112 -0.02749 -0.05777 -0.08533 -2.78180 D31 -2.76722 0.00001 -0.02505 -0.05143 -0.07659 -2.84381 D32 1.50062 -0.00078 -0.03102 -0.05929 -0.09019 1.41044 D33 -0.61883 -0.00196 -0.02799 -0.07095 -0.09894 -0.71777 D34 -1.66105 -0.00011 0.03050 0.05086 0.08105 -1.57999 D35 0.47614 -0.00041 0.03296 0.06089 0.09373 0.56987 D36 2.59715 0.00027 0.03527 0.05345 0.08857 2.68572 D37 2.50832 -0.00051 0.02334 0.03969 0.06274 2.57106 D38 -1.63768 -0.00081 0.02580 0.04971 0.07541 -1.56227 D39 0.48333 -0.00013 0.02811 0.04227 0.07026 0.55359 D40 0.53125 0.00014 0.03057 0.05698 0.08748 0.61873 D41 2.66843 -0.00016 0.03303 0.06701 0.10015 2.76859 D42 -1.49374 0.00051 0.03534 0.05957 0.09500 -1.39875 D43 1.23657 -0.00050 0.00762 0.03443 0.04199 1.27855 D44 -2.92922 -0.00037 0.01158 0.04351 0.05577 -2.87345 D45 -0.97511 -0.00036 0.00604 0.02638 0.03180 -0.94331 D46 2.68248 -0.00080 0.03564 0.03027 0.06608 2.74855 D47 0.63687 -0.00022 0.03004 0.02971 0.05993 0.69680 D48 -1.51925 -0.00136 0.01715 0.02174 0.03895 -1.48030 D49 -1.58487 0.00048 0.04042 0.04485 0.08514 -1.49973 D50 2.65271 0.00105 0.03482 0.04429 0.07899 2.73170 D51 0.49659 -0.00008 0.02193 0.03632 0.05801 0.55459 D52 0.56661 -0.00048 0.03625 0.04107 0.07718 0.64380 D53 -1.47899 0.00009 0.03066 0.04051 0.07103 -1.40796 D54 2.64807 -0.00104 0.01776 0.03253 0.05005 2.69812 D55 2.72132 -0.00074 -0.00083 0.12802 0.12735 2.84867 D56 0.56801 -0.00030 -0.00296 0.12796 0.12447 0.69248 D57 -1.44110 0.00018 0.00493 0.13291 0.13821 -1.30289 D58 -3.01883 -0.00032 -0.03647 -0.08677 -0.12338 3.14097 D59 1.19298 -0.00025 -0.04276 -0.09128 -0.13411 1.05887 D60 -0.88732 0.00010 -0.03655 -0.07851 -0.11504 -1.00236 D61 1.09893 -0.00031 -0.04955 -0.10376 -0.15365 0.94528 D62 -0.97245 -0.00024 -0.05584 -0.10828 -0.16437 -1.13682 D63 -3.05275 0.00012 -0.04963 -0.09550 -0.14530 3.08513 D64 -0.98343 -0.00049 -0.04343 -0.09324 -0.13645 -1.11988 D65 -3.05480 -0.00042 -0.04972 -0.09776 -0.14717 3.08121 D66 1.14808 -0.00006 -0.04351 -0.08499 -0.12810 1.01998 D67 -2.24523 0.00018 -0.02306 -0.03061 -0.05368 -2.29890 D68 -0.17576 0.00032 -0.01443 -0.01962 -0.03389 -0.20965 D69 1.99381 0.00020 -0.01593 -0.02844 -0.04431 1.94950 D70 0.29723 -0.00071 -0.00071 -0.04021 -0.04097 0.25627 D71 -3.10477 0.00041 0.01640 -0.00868 0.00774 -3.09703 D72 2.37407 -0.00097 -0.00017 -0.04217 -0.04235 2.33172 D73 -1.02793 0.00014 0.01694 -0.01064 0.00636 -1.02158 D74 -1.77784 0.00001 0.00719 -0.03740 -0.03026 -1.80810 D75 1.10334 0.00112 0.02430 -0.00587 0.01845 1.12180 D76 1.85065 -0.00081 -0.01881 -0.02063 -0.03931 1.81134 D77 -0.20692 -0.00041 -0.00480 -0.01103 -0.01569 -0.22261 D78 -2.41511 -0.00171 -0.01629 -0.02162 -0.03787 -2.45298 D79 0.10398 0.00195 0.09939 0.35374 0.45277 0.55676 D80 2.20545 0.00061 0.08980 0.33540 0.42560 2.63105 D81 -1.99913 0.00115 0.09060 0.33713 0.42769 -1.57144 Item Value Threshold Converged? Maximum Force 0.004180 0.002500 NO RMS Force 0.000875 0.001667 YES Maximum Displacement 0.487129 0.010000 NO RMS Displacement 0.104178 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.478457 0.000000 3 H 7.879166 5.807322 0.000000 4 H 5.991274 4.393697 2.466428 0.000000 5 H 7.272825 5.210224 2.781619 3.843903 0.000000 6 H 4.438259 2.065837 3.847407 3.034469 3.470065 7 H 7.073103 5.648961 2.824081 2.454266 3.048947 8 H 8.431841 6.707100 2.596423 3.667330 2.464998 9 H 4.217661 4.762595 6.740192 4.488741 6.729327 10 H 7.820788 5.416230 2.422621 4.067738 2.370137 11 H 6.260532 4.079018 3.044364 2.800542 4.347547 12 H 6.793638 5.688154 4.540698 4.142264 3.223303 13 C 1.081445 2.126708 6.973012 5.002571 6.482505 14 C 2.123309 1.083737 5.760626 3.999934 5.289314 15 C 2.188032 3.425362 7.285926 5.095708 6.951426 16 C 3.926326 3.355439 4.910961 2.756368 4.892559 17 C 6.925353 4.777945 1.098428 2.170167 2.202774 18 C 5.777640 3.826929 2.211707 1.087866 3.323042 19 C 6.684661 4.710458 2.204951 2.780642 1.098046 20 C 4.574143 2.557822 3.350380 2.177007 3.123981 21 C 7.373581 5.747129 2.700048 3.073887 2.138821 22 N 3.375701 3.750972 6.279526 4.032310 6.177764 23 N 3.392509 2.081547 4.576654 2.705573 4.370032 24 O 2.707867 4.502424 8.447962 6.209047 8.090175 25 O 5.147065 4.390992 4.354485 2.330115 4.594781 26 O 5.291275 3.417778 3.317230 2.842744 2.053046 27 O 7.151500 4.769674 2.083097 3.289537 2.633040 28 O 5.960802 4.006000 2.951667 2.023653 4.469340 29 O 7.458060 6.087592 4.076073 4.225008 2.634636 6 7 8 9 10 6 H 0.000000 7 H 4.292643 0.000000 8 H 5.036353 1.780981 0.000000 9 H 5.288438 4.816303 6.553693 0.000000 10 H 3.400404 4.492587 3.960794 7.897978 0.000000 11 H 2.475209 4.795612 5.309881 6.535260 3.058431 12 H 4.779787 2.165527 2.790845 4.803826 5.394242 13 C 3.789802 6.039235 7.458954 3.301410 7.136994 14 C 2.440921 5.156593 6.433882 3.681748 5.796575 15 C 4.700908 5.879888 7.477787 2.069954 7.864632 16 C 3.351332 3.420612 5.062988 2.026492 5.887557 17 C 2.787906 2.782026 2.862305 6.207181 1.970514 18 C 2.152899 2.950636 3.816843 5.066439 3.192526 19 C 2.961737 2.161882 2.161092 5.807622 2.612979 20 C 1.099567 3.275831 4.244145 4.504620 3.560280 21 C 4.235150 1.091912 1.098435 5.582712 3.913650 22 N 4.388286 4.651341 6.335854 1.014366 7.205711 23 N 2.053181 3.818430 5.176324 3.241543 5.028773 24 O 5.907868 6.880666 8.515225 2.480319 9.078832 25 O 3.887669 2.450054 4.203689 2.451476 5.747092 26 O 2.055242 2.735525 3.391857 4.888381 3.380042 27 O 2.722919 4.174725 4.021278 7.209392 0.969238 28 O 2.564517 4.281539 5.065914 5.758623 3.619238 29 O 4.889679 2.078171 2.040707 5.645291 4.866114 11 12 13 14 15 11 H 0.000000 12 H 6.156773 0.000000 13 C 5.594880 5.861669 0.000000 14 C 4.363661 5.177522 1.349101 0.000000 15 C 6.319440 5.671897 1.452342 2.425649 0.000000 16 C 4.654195 3.738330 2.845234 2.413531 2.517738 17 C 2.492053 4.158695 6.062607 4.803027 6.506259 18 C 1.924473 4.369128 4.882591 3.693841 5.279460 19 C 3.755755 2.817767 5.807247 4.632086 6.162854 20 C 2.733573 3.882851 3.722097 2.453313 4.311481 21 C 4.897850 1.940511 6.400787 5.415364 6.417866 22 N 5.774792 4.670248 2.382831 2.669682 1.413872 23 N 3.722134 4.143502 2.414398 1.384659 2.851251 24 O 7.498346 6.542132 2.394575 3.573571 1.219424 25 O 4.812672 3.128340 4.066583 3.549981 3.608803 26 O 3.750517 2.789074 4.450545 3.302004 4.911000 27 O 2.117482 5.273995 6.443350 5.104674 7.156512 28 O 0.973595 5.771870 5.193640 4.048021 5.732084 29 O 6.047616 0.966820 6.535058 5.706087 6.469414 16 17 18 19 20 16 C 0.000000 17 C 4.258738 0.000000 18 C 3.131390 1.532769 0.000000 19 C 3.947405 1.534036 2.389866 0.000000 20 C 2.490432 2.361246 1.547008 2.343755 0.000000 21 C 4.053938 2.575238 3.219947 1.532476 3.363445 22 N 1.381056 5.627356 4.431056 5.281933 3.705503 23 N 1.401484 3.706264 2.560054 3.541965 1.469450 24 O 3.590058 7.698382 6.464501 7.310983 5.526542 25 O 1.223844 3.929022 3.021425 3.577853 2.839977 26 O 3.000022 2.371861 2.381026 1.450584 1.408392 27 O 5.193924 1.430557 2.343217 2.475925 2.870034 28 O 3.959564 2.480447 1.410958 3.673834 2.475275 29 O 4.392283 3.809462 4.353915 2.425985 4.058268 21 22 23 24 25 21 C 0.000000 22 N 5.315776 0.000000 23 N 4.175055 2.337813 0.000000 24 O 7.457631 2.287226 4.067253 0.000000 25 O 3.282453 2.276553 2.319011 4.553379 0.000000 26 O 2.449853 4.224479 2.371696 6.065837 3.049760 27 O 3.813139 6.497519 4.310502 8.374931 5.113706 28 O 4.586905 5.067020 3.234652 6.887259 4.052540 29 O 1.420725 5.458598 4.624350 7.402188 3.721627 26 27 28 29 26 O 0.000000 27 O 3.033499 0.000000 28 O 3.607902 2.653779 0.000000 29 O 2.853831 4.884560 5.759358 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.844813 -1.472736 -1.623440 2 1 0 1.404240 -1.902517 -1.663930 3 1 0 -3.461871 -0.374021 1.112695 4 1 0 -1.055527 -0.401946 1.653058 5 1 0 -3.081107 0.736267 -1.409146 6 1 0 -0.557503 -1.622646 -1.080048 7 1 0 -1.760959 1.880265 1.089765 8 1 0 -3.439813 2.164458 0.567674 9 1 0 3.028623 1.431215 1.324367 10 1 0 -3.951849 -1.431870 -1.010974 11 1 0 -1.821974 -2.892604 0.627283 12 1 0 -1.063720 3.101403 -0.557108 13 6 0 3.167630 -0.933442 -0.975282 14 6 0 1.838487 -1.163194 -1.001121 15 6 0 3.710928 0.076582 -0.084228 16 6 0 1.346517 0.516365 0.660860 17 6 0 -2.747980 -0.600937 0.309320 18 6 0 -1.370206 -1.032296 0.824151 19 6 0 -2.409904 0.626024 -0.547149 20 6 0 -0.508741 -0.739378 -0.426973 21 6 0 -2.419270 1.951728 0.221553 22 7 0 2.716873 0.676427 0.722664 23 7 0 0.923770 -0.515540 -0.188030 24 8 0 4.876594 0.420813 0.014378 25 8 0 0.586570 1.216609 1.316553 26 8 0 -1.088559 0.362795 -1.084692 27 8 0 -3.207157 -1.716398 -0.459702 28 8 0 -1.294546 -2.372426 1.259043 29 8 0 -2.024480 3.019832 -0.628007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189554 0.3126558 0.2617162 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1320.9560923771 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.010351537 A.U. after 13 cycles Convg = 0.9338D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004139855 RMS 0.000953462 Step number 18 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00329 0.00442 0.00587 0.00634 Eigenvalues --- 0.01368 0.01633 0.02214 0.02463 0.02593 Eigenvalues --- 0.02666 0.02696 0.02782 0.02853 0.02927 Eigenvalues --- 0.03218 0.03682 0.04118 0.04834 0.04984 Eigenvalues --- 0.05164 0.05457 0.05774 0.05828 0.06231 Eigenvalues --- 0.06318 0.07107 0.07238 0.07973 0.08787 Eigenvalues --- 0.11196 0.11492 0.13133 0.13918 0.15723 Eigenvalues --- 0.15814 0.15915 0.16125 0.16240 0.16349 Eigenvalues --- 0.17685 0.20561 0.21234 0.21940 0.22314 Eigenvalues --- 0.22917 0.24155 0.24592 0.24978 0.25546 Eigenvalues --- 0.26201 0.27876 0.28532 0.29734 0.33523 Eigenvalues --- 0.33939 0.34264 0.34415 0.34576 0.35032 Eigenvalues --- 0.36927 0.37269 0.39121 0.40203 0.41602 Eigenvalues --- 0.43238 0.46983 0.48369 0.49408 0.50874 Eigenvalues --- 0.51322 0.51446 0.51576 0.54274 0.55766 Eigenvalues --- 0.58634 0.60800 0.61288 0.64933 0.94192 Eigenvalues --- 1.011231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.758 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.79700 -0.79700 Cosine: 0.758 > 0.500 Length: 1.373 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.08699142 RMS(Int)= 0.03607228 Iteration 2 RMS(Cart)= 0.02587025 RMS(Int)= 0.00902918 Iteration 3 RMS(Cart)= 0.00853542 RMS(Int)= 0.00040557 Iteration 4 RMS(Cart)= 0.00031698 RMS(Int)= 0.00025474 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04364 0.00012 -0.00114 -0.00137 -0.00250 2.04113 R2 2.04797 0.00030 -0.00115 -0.00118 -0.00233 2.04564 R3 2.07573 -0.00010 -0.00030 -0.00075 -0.00105 2.07468 R4 2.05577 0.00103 -0.00231 -0.00048 -0.00279 2.05298 R5 2.07501 0.00003 -0.00102 -0.00120 -0.00221 2.07279 R6 2.07788 -0.00142 0.00259 0.00158 0.00417 2.08205 R7 2.06341 0.00201 -0.00085 0.00233 0.00148 2.06490 R8 2.07574 -0.00079 -0.00264 -0.00454 -0.00717 2.06857 R9 1.91687 -0.00009 -0.00099 -0.00128 -0.00227 1.91460 R10 1.83159 -0.00014 0.00019 0.00011 0.00030 1.83189 R11 1.83983 -0.00001 0.00270 0.00374 0.00644 1.84627 R12 1.82702 0.00177 0.00067 0.00415 0.00482 1.83184 R13 2.54943 0.00016 0.00033 0.00096 0.00134 2.55078 R14 2.74453 0.00134 -0.00267 -0.00222 -0.00492 2.73961 R15 2.61663 0.00029 -0.00219 -0.00320 -0.00529 2.61133 R16 2.67183 -0.00014 0.00195 0.00193 0.00379 2.67562 R17 2.30438 -0.00053 -0.00008 0.00028 0.00020 2.30458 R18 2.60982 0.00052 -0.00334 -0.00351 -0.00693 2.60289 R19 2.64842 -0.00010 -0.00054 -0.00055 -0.00104 2.64738 R20 2.31273 -0.00062 0.00130 0.00073 0.00202 2.31475 R21 2.89651 0.00204 -0.00088 0.00524 0.00421 2.90072 R22 2.89891 -0.00070 -0.00193 -0.00186 -0.00386 2.89505 R23 2.70336 0.00076 0.00059 0.00109 0.00167 2.70503 R24 2.92342 0.00086 -0.00009 -0.00039 -0.00047 2.92296 R25 2.66632 -0.00414 0.00243 -0.00053 0.00190 2.66823 R26 2.89596 -0.00059 0.00362 0.00439 0.00802 2.90398 R27 2.74121 -0.00047 0.00507 0.00634 0.01151 2.75272 R28 2.77686 -0.00192 -0.00394 -0.00860 -0.01254 2.76432 R29 2.66148 0.00211 -0.00131 -0.00005 -0.00123 2.66025 R30 2.68478 -0.00236 -0.00054 -0.00616 -0.00670 2.67808 A1 2.11825 0.00024 -0.00095 -0.00052 -0.00145 2.11680 A2 2.07176 -0.00041 0.00159 0.00080 0.00241 2.07417 A3 2.09293 0.00017 -0.00064 -0.00023 -0.00090 2.09204 A4 2.12076 0.00054 -0.00146 -0.00016 -0.00168 2.11908 A5 1.99712 0.00002 0.00169 0.00244 0.00408 2.00119 A6 2.16510 -0.00056 -0.00020 -0.00216 -0.00227 2.16283 A7 1.96295 -0.00042 0.00185 0.00238 0.00403 1.96697 A8 2.21871 0.00002 -0.00033 -0.00095 -0.00121 2.21749 A9 2.10153 0.00040 -0.00150 -0.00142 -0.00284 2.09869 A10 1.99517 -0.00066 0.00216 0.00136 0.00345 1.99862 A11 2.12451 0.00254 -0.00104 0.00373 0.00271 2.12722 A12 2.16337 -0.00188 -0.00110 -0.00501 -0.00608 2.15729 A13 1.97869 -0.00062 0.00734 0.00327 0.01086 1.98955 A14 1.96746 0.00067 0.00333 0.00320 0.00669 1.97415 A15 1.92372 0.00017 0.00041 -0.00079 -0.00042 1.92330 A16 1.78700 -0.00069 -0.00508 0.00288 -0.00288 1.78411 A17 1.82311 0.00128 -0.00577 -0.00477 -0.01046 1.81264 A18 1.97606 -0.00086 -0.00089 -0.00408 -0.00497 1.97109 A19 1.93144 -0.00020 0.00824 0.00956 0.01786 1.94930 A20 1.92349 -0.00024 0.00531 0.00061 0.00610 1.92960 A21 1.87547 0.00006 -0.01057 -0.01093 -0.02161 1.85387 A22 1.74733 0.00010 -0.00747 0.00149 -0.00652 1.74081 A23 2.00317 -0.00011 -0.00203 -0.00590 -0.00760 1.99557 A24 1.98150 0.00036 0.00782 0.00675 0.01477 1.99626 A25 1.96479 -0.00102 0.01139 0.00934 0.02081 1.98559 A26 1.87883 0.00152 -0.00210 0.00148 -0.00075 1.87808 A27 1.85888 0.00004 -0.00448 -0.00624 -0.01053 1.84836 A28 1.99381 -0.00072 -0.00151 -0.00480 -0.00625 1.98756 A29 1.83641 0.00181 -0.00594 0.00116 -0.00502 1.83139 A30 1.92669 -0.00169 0.00239 -0.00131 0.00107 1.92776 A31 1.87921 -0.00001 -0.00387 -0.00235 -0.00633 1.87288 A32 1.83607 0.00010 0.00125 0.00272 0.00398 1.84005 A33 1.91029 0.00092 -0.00633 -0.00236 -0.00876 1.90153 A34 2.02661 0.00021 0.00593 0.00380 0.00985 2.03646 A35 1.87193 -0.00006 -0.00260 -0.00273 -0.00575 1.86618 A36 1.93699 -0.00105 0.00481 0.00060 0.00557 1.94256 A37 1.89893 -0.00016 0.00005 -0.00067 -0.00100 1.89792 A38 1.91616 -0.00001 0.00537 0.00994 0.01521 1.93137 A39 1.93600 0.00041 -0.00538 -0.00601 -0.01191 1.92409 A40 1.90845 0.00004 0.00178 0.00251 0.00448 1.91292 A41 1.87654 -0.00020 -0.01216 -0.01890 -0.03114 1.84540 A42 1.92700 -0.00008 0.01020 0.01248 0.02260 1.94960 A43 2.02432 -0.00013 -0.00013 0.00085 0.00048 2.02480 A44 2.00175 -0.00038 0.00352 0.00539 0.00871 2.01046 A45 2.24326 0.00066 -0.00226 -0.00015 -0.00296 2.24030 A46 2.09532 0.00089 0.00087 0.00550 0.00503 2.10036 A47 2.06834 0.00325 0.00086 0.00989 0.00931 2.07765 A48 2.09984 -0.00403 0.00239 -0.00165 -0.00079 2.09905 A49 1.92193 -0.00093 -0.00261 0.00232 -0.00074 1.92119 A50 1.90019 0.00098 0.00060 0.00288 0.00349 1.90368 A51 1.85294 -0.00051 -0.00665 -0.00861 -0.01526 1.83768 A52 1.87100 -0.00247 -0.00549 -0.02089 -0.02638 1.84462 D1 0.01131 -0.00015 -0.00238 -0.00554 -0.00784 0.00347 D2 3.12999 0.00001 -0.00081 0.00170 0.00085 3.13084 D3 3.12923 -0.00005 -0.00195 -0.00265 -0.00449 3.12474 D4 -0.03527 0.00011 -0.00039 0.00459 0.00420 -0.03108 D5 -3.11823 -0.00028 0.00548 0.00699 0.01244 -3.10579 D6 0.02213 -0.00015 0.00947 0.01197 0.02150 0.04363 D7 0.04641 -0.00038 0.00510 0.00419 0.00922 0.05563 D8 -3.09642 -0.00026 0.00909 0.00917 0.01829 -3.07813 D9 -3.07850 0.00015 -0.00902 -0.02807 -0.03715 -3.11566 D10 -0.14805 0.00024 0.01077 0.04451 0.05556 -0.09249 D11 0.08454 -0.00000 -0.01044 -0.03482 -0.04525 0.03929 D12 3.01499 0.00009 0.00935 0.03775 0.04746 3.06246 D13 -3.07694 -0.00022 -0.00677 -0.02240 -0.02895 -3.10589 D14 -0.12452 0.00067 0.00088 0.01940 0.02031 -0.10421 D15 0.06580 -0.00034 -0.01047 -0.02700 -0.03733 0.02847 D16 3.01822 0.00056 -0.00282 0.01480 0.01193 3.03015 D17 3.12579 0.00024 -0.00351 -0.00668 -0.01003 3.11575 D18 0.17133 -0.00066 -0.01074 -0.04763 -0.05823 0.11311 D19 -0.03310 0.00018 -0.00221 -0.00176 -0.00374 -0.03684 D20 -2.98755 -0.00072 -0.00943 -0.04270 -0.05193 -3.03948 D21 -0.13872 0.00029 0.01459 0.05179 0.06655 -0.07217 D22 -3.06534 -0.00071 -0.00533 -0.02353 -0.02854 -3.09388 D23 3.02060 0.00030 0.01325 0.04663 0.06003 3.08063 D24 0.09399 -0.00069 -0.00667 -0.02868 -0.03506 0.05893 D25 -0.74912 0.00014 -0.02999 0.00330 -0.02669 -0.77582 D26 -2.77807 0.00043 -0.03546 -0.00182 -0.03722 -2.81528 D27 1.37692 -0.00001 -0.03899 -0.00802 -0.04702 1.32990 D28 1.37534 0.00017 -0.02536 0.01074 -0.01467 1.36067 D29 -0.65360 0.00047 -0.03083 0.00561 -0.02519 -0.67879 D30 -2.78180 0.00002 -0.03435 -0.00059 -0.03500 -2.81680 D31 -2.84381 -0.00056 -0.03084 0.00556 -0.02527 -2.86908 D32 1.41044 -0.00026 -0.03631 0.00044 -0.03580 1.37464 D33 -0.71777 -0.00071 -0.03983 -0.00576 -0.04560 -0.76337 D34 -1.57999 -0.00052 0.03263 -0.01413 0.01837 -1.56163 D35 0.56987 0.00015 0.03773 -0.00837 0.02932 0.59918 D36 2.68572 -0.00113 0.03566 -0.01204 0.02356 2.70928 D37 2.57106 0.00031 0.02526 -0.02155 0.00356 2.57462 D38 -1.56227 0.00098 0.03036 -0.01579 0.01451 -1.54776 D39 0.55359 -0.00030 0.02829 -0.01947 0.00876 0.56234 D40 0.61873 -0.00045 0.03522 -0.01592 0.01925 0.63797 D41 2.76859 0.00022 0.04032 -0.01016 0.03019 2.79878 D42 -1.39875 -0.00106 0.03825 -0.01384 0.02444 -1.37431 D43 1.27855 -0.00038 0.01690 -0.00534 0.01153 1.29009 D44 -2.87345 -0.00026 0.02245 -0.00471 0.01801 -2.85543 D45 -0.94331 -0.00073 0.01280 -0.00577 0.00680 -0.93650 D46 2.74855 -0.00082 0.02660 0.00153 0.02822 2.77677 D47 0.69680 -0.00107 0.02413 -0.00257 0.02165 0.71845 D48 -1.48030 0.00022 0.01568 -0.00387 0.01185 -1.46845 D49 -1.49973 -0.00109 0.03428 0.01333 0.04755 -1.45219 D50 2.73170 -0.00134 0.03180 0.00924 0.04098 2.77268 D51 0.55459 -0.00005 0.02335 0.00793 0.03118 0.58578 D52 0.64380 -0.00098 0.03107 0.01054 0.04153 0.68532 D53 -1.40796 -0.00123 0.02860 0.00644 0.03496 -1.37299 D54 2.69812 0.00006 0.02015 0.00513 0.02516 2.72329 D55 2.84867 -0.00084 0.05127 -0.02540 0.02606 2.87473 D56 0.69248 -0.00056 0.05011 -0.02542 0.02435 0.71683 D57 -1.30289 -0.00086 0.05564 -0.02805 0.02774 -1.27515 D58 3.14097 -0.00058 -0.04967 -0.11381 -0.16362 2.97735 D59 1.05887 -0.00039 -0.05399 -0.12052 -0.17455 0.88432 D60 -1.00236 -0.00013 -0.04632 -0.10639 -0.15263 -1.15499 D61 0.94528 0.00008 -0.06186 -0.12376 -0.18582 0.75946 D62 -1.13682 0.00026 -0.06617 -0.13048 -0.19675 -1.33357 D63 3.08513 0.00053 -0.05850 -0.11634 -0.17483 2.91031 D64 -1.11988 -0.00056 -0.05493 -0.12112 -0.17603 -1.29590 D65 3.08121 -0.00038 -0.05925 -0.12783 -0.18696 2.89426 D66 1.01998 -0.00011 -0.05157 -0.11370 -0.16503 0.85494 D67 -2.29890 0.00043 -0.02161 0.01670 -0.00493 -2.30384 D68 -0.20965 0.00018 -0.01365 0.02499 0.01140 -0.19825 D69 1.94950 -0.00052 -0.01784 0.01914 0.00131 1.95082 D70 0.25627 -0.00085 -0.01649 -0.08775 -0.10430 0.15196 D71 -3.09703 -0.00014 0.00312 -0.01409 -0.01094 -3.10797 D72 2.33172 -0.00066 -0.01705 -0.08658 -0.10364 2.22808 D73 -1.02158 0.00004 0.00256 -0.01291 -0.01027 -1.03185 D74 -1.80810 -0.00146 -0.01218 -0.08684 -0.09909 -1.90718 D75 1.12180 -0.00075 0.00743 -0.01318 -0.00572 1.11607 D76 1.81134 0.00011 -0.01583 -0.02686 -0.04263 1.76871 D77 -0.22261 -0.00033 -0.00632 -0.02134 -0.02759 -0.25021 D78 -2.45298 0.00017 -0.01525 -0.02461 -0.03983 -2.49281 D79 0.55676 0.00174 0.18229 0.29176 0.47363 1.03038 D80 2.63105 0.00166 0.17135 0.27597 0.44778 3.07883 D81 -1.57144 0.00154 0.17219 0.27472 0.44686 -1.12458 Item Value Threshold Converged? Maximum Force 0.004140 0.002500 NO RMS Force 0.000953 0.001667 YES Maximum Displacement 0.478024 0.010000 NO RMS Displacement 0.088500 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.474927 0.000000 3 H 7.863898 5.775150 0.000000 4 H 5.958324 4.369637 2.501513 0.000000 5 H 7.329517 5.243705 2.791525 3.850297 0.000000 6 H 4.433654 2.065290 3.813854 3.038093 3.442337 7 H 7.301635 5.808092 2.715859 2.426685 3.054190 8 H 8.539282 6.775516 2.740107 3.791915 2.405883 9 H 4.217857 4.764411 6.815921 4.512397 6.754371 10 H 7.727387 5.312293 2.429644 4.077087 2.386523 11 H 6.125409 3.969906 3.017822 2.786728 4.365266 12 H 6.600108 5.408788 4.410252 3.867320 3.060150 13 C 1.080122 2.125328 6.974269 4.982311 6.527269 14 C 2.121987 1.082504 5.753076 3.983889 5.318696 15 C 2.186122 3.421235 7.314530 5.088555 6.987255 16 C 3.924576 3.356394 4.971962 2.784109 4.904550 17 C 6.902977 4.746179 1.097872 2.183783 2.214625 18 C 5.730071 3.788166 2.220818 1.086390 3.329333 19 C 6.742170 4.745520 2.207413 2.782349 1.096875 20 C 4.572934 2.562763 3.355347 2.180103 3.122064 21 C 7.475149 5.809130 2.707919 3.060005 2.141100 22 N 3.377507 3.752746 6.332839 4.046363 6.195408 23 N 3.387628 2.080767 4.600769 2.724687 4.367883 24 O 2.706067 4.497754 8.482700 6.203335 8.130096 25 O 5.148605 4.390848 4.441071 2.369830 4.597702 26 O 5.360899 3.479171 3.324000 2.834620 2.049551 27 O 7.050113 4.664362 2.083146 3.293642 2.651375 28 O 5.857024 3.934931 2.935284 2.007677 4.487611 29 O 7.464594 6.082579 4.098230 4.088414 2.727470 6 7 8 9 10 6 H 0.000000 7 H 4.350820 0.000000 8 H 5.052829 1.777889 0.000000 9 H 5.288380 5.063392 6.690924 0.000000 10 H 3.301106 4.445435 4.018093 7.885827 0.000000 11 H 2.465804 4.735302 5.397321 6.500909 3.050951 12 H 4.414969 2.273834 2.801598 4.640938 5.186274 13 C 3.786769 6.265298 7.565854 3.302515 7.058400 14 C 2.437156 5.344555 6.518887 3.684574 5.713043 15 C 4.694620 6.126773 7.598654 2.071103 7.806785 16 C 3.349958 3.635156 5.176066 2.027730 5.868037 17 C 2.752041 2.719206 2.952617 6.239900 1.973731 18 C 2.149513 2.925260 3.912309 5.071485 3.187000 19 C 2.941288 2.177232 2.165279 5.851299 2.607291 20 C 1.101772 3.360676 4.294515 4.499550 3.515938 21 C 4.226480 1.092696 1.094639 5.664113 3.926226 22 N 4.386529 4.884143 6.453955 1.013164 7.173456 23 N 2.052119 3.983192 5.252449 3.242413 4.975016 24 O 5.901088 7.141630 8.644324 2.478797 9.022486 25 O 3.880906 2.654360 4.326753 2.458939 5.755512 26 O 2.050118 2.839279 3.387888 4.893152 3.352945 27 O 2.636048 4.122837 4.094776 7.191305 0.969395 28 O 2.589254 4.223522 5.165589 5.739918 3.621237 29 O 4.824165 2.067355 2.011951 5.500906 4.944692 11 12 13 14 15 11 H 0.000000 12 H 5.838964 0.000000 13 C 5.486166 5.642500 0.000000 14 C 4.269858 4.900823 1.349813 0.000000 15 C 6.233207 5.481425 1.449737 2.423346 0.000000 16 C 4.631395 3.452184 2.844565 2.414123 2.514461 17 C 2.481340 3.935839 6.050242 4.785035 6.508608 18 C 1.917235 4.059693 4.846887 3.661731 5.255239 19 C 3.752692 2.609822 5.858571 4.669264 6.211139 20 C 2.725143 3.522152 3.720402 2.451904 4.303764 21 C 4.879719 1.921212 6.492583 5.483579 6.510495 22 N 5.730026 4.446736 2.385511 2.672596 1.415878 23 N 3.694073 3.798300 2.411083 1.381857 2.845254 24 O 7.409349 6.394009 2.391574 3.571037 1.219531 25 O 4.811323 2.859444 4.068652 3.550091 3.611039 26 O 3.751176 2.439859 4.506148 3.349892 4.944301 27 O 2.110341 5.019933 6.358536 5.018368 7.092316 28 O 0.977003 5.457515 5.113238 3.985216 5.669229 29 O 5.989199 0.969369 6.506914 5.666657 6.398224 16 17 18 19 20 16 C 0.000000 17 C 4.284559 0.000000 18 C 3.139579 1.534995 0.000000 19 C 3.978240 1.531994 2.387237 0.000000 20 C 2.483596 2.356297 1.546761 2.347650 0.000000 21 C 4.111283 2.571866 3.205239 1.536717 3.371747 22 N 1.377392 5.645324 4.427165 5.317485 3.697628 23 N 1.400932 3.708610 2.562074 3.556736 1.462814 24 O 3.586238 7.703898 6.441199 7.363493 5.518657 25 O 1.224915 3.968873 3.038819 3.599174 2.827421 26 O 2.995700 2.370416 2.375278 1.456676 1.407743 27 O 5.172697 1.431442 2.336174 2.470869 2.829703 28 O 3.954783 2.477144 1.411964 3.675240 2.487763 29 O 4.242935 3.804536 4.257990 2.445534 3.971745 21 22 23 24 25 21 C 0.000000 22 N 5.386441 0.000000 23 N 4.210895 2.336877 0.000000 24 O 7.559369 2.287248 4.060912 0.000000 25 O 3.323076 2.275922 2.315699 4.556432 0.000000 26 O 2.459227 4.230391 2.370161 6.099262 3.020878 27 O 3.815227 6.461771 4.260859 8.311500 5.118816 28 O 4.566304 5.041413 3.235062 6.821990 4.061911 29 O 1.417178 5.324112 4.509169 7.335255 3.519180 26 27 28 29 26 O 0.000000 27 O 3.011861 0.000000 28 O 3.616841 2.655767 0.000000 29 O 2.800305 4.912160 5.667675 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.847775 -1.614444 -1.471231 2 1 0 1.402354 -1.986391 -1.553927 3 1 0 -3.494573 -0.440804 1.088727 4 1 0 -1.060232 -0.331722 1.654105 5 1 0 -3.115629 0.672917 -1.442802 6 1 0 -0.566593 -1.608349 -1.058191 7 1 0 -2.022433 1.840367 1.159132 8 1 0 -3.569598 2.199648 0.360328 9 1 0 3.030617 1.523859 1.225734 10 1 0 -3.867215 -1.555638 -1.037644 11 1 0 -1.737428 -2.865059 0.710993 12 1 0 -1.023247 2.765041 -0.662111 13 6 0 3.168224 -1.005354 -0.893405 14 6 0 1.834324 -1.206781 -0.939578 15 6 0 3.709215 0.062193 -0.075230 16 6 0 1.344277 0.590330 0.596077 17 6 0 -2.750565 -0.636568 0.305495 18 6 0 -1.356973 -0.990586 0.842880 19 6 0 -2.459988 0.588346 -0.567520 20 6 0 -0.510335 -0.711219 -0.421093 21 6 0 -2.524036 1.922782 0.191874 22 7 0 2.711330 0.745925 0.660600 23 7 0 0.917526 -0.469237 -0.214980 24 8 0 4.877957 0.398527 0.015196 25 8 0 0.580071 1.321188 1.214342 26 8 0 -1.119730 0.365436 -1.092802 27 8 0 -3.126805 -1.788266 -0.456779 28 8 0 -1.242703 -2.306537 1.341735 29 8 0 -1.962622 2.982765 -0.562874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8283733 0.3148185 0.2621708 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1323.3909731936 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.011434260 A.U. after 13 cycles Convg = 0.8831D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005655901 RMS 0.001464081 Step number 19 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.19D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00385 0.00401 0.00581 0.00667 Eigenvalues --- 0.01373 0.01634 0.02182 0.02448 0.02590 Eigenvalues --- 0.02664 0.02695 0.02776 0.02847 0.02910 Eigenvalues --- 0.03192 0.03641 0.04086 0.04750 0.04936 Eigenvalues --- 0.05100 0.05406 0.05740 0.05849 0.06216 Eigenvalues --- 0.06333 0.07151 0.07283 0.08007 0.08819 Eigenvalues --- 0.11125 0.11882 0.13093 0.14043 0.15727 Eigenvalues --- 0.15896 0.15942 0.16118 0.16191 0.16369 Eigenvalues --- 0.17671 0.20591 0.21324 0.22198 0.22363 Eigenvalues --- 0.22934 0.24340 0.24737 0.24986 0.25500 Eigenvalues --- 0.26227 0.27871 0.28491 0.29873 0.33580 Eigenvalues --- 0.33935 0.34267 0.34417 0.34652 0.35052 Eigenvalues --- 0.36940 0.37225 0.39031 0.40520 0.41583 Eigenvalues --- 0.43275 0.46855 0.48367 0.49418 0.50881 Eigenvalues --- 0.51277 0.51433 0.51589 0.54246 0.55843 Eigenvalues --- 0.58131 0.60801 0.61248 0.65252 0.94227 Eigenvalues --- 1.011201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.924 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.70710 0.29290 Cosine: 0.924 > 0.500 Length: 1.082 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06636881 RMS(Int)= 0.00449991 Iteration 2 RMS(Cart)= 0.00472174 RMS(Int)= 0.00023587 Iteration 3 RMS(Cart)= 0.00006581 RMS(Int)= 0.00022890 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022890 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04113 0.00099 0.00073 -0.00026 0.00048 2.04161 R2 2.04564 0.00117 0.00068 0.00018 0.00086 2.04649 R3 2.07468 -0.00001 0.00031 -0.00054 -0.00023 2.07445 R4 2.05298 0.00218 0.00082 0.00268 0.00350 2.05648 R5 2.07279 0.00053 0.00065 -0.00021 0.00043 2.07323 R6 2.08205 -0.00272 -0.00122 -0.00210 -0.00332 2.07872 R7 2.06490 0.00350 -0.00043 0.00655 0.00612 2.07101 R8 2.06857 0.00076 0.00210 -0.00029 0.00181 2.07038 R9 1.91460 0.00083 0.00067 -0.00043 0.00023 1.91484 R10 1.83189 -0.00032 -0.00009 -0.00026 -0.00034 1.83155 R11 1.84627 -0.00260 -0.00189 0.00256 0.00068 1.84695 R12 1.83184 0.00219 -0.00141 0.00485 0.00343 1.83528 R13 2.55078 -0.00005 -0.00039 0.00069 0.00031 2.55109 R14 2.73961 0.00306 0.00144 0.00155 0.00298 2.74258 R15 2.61133 0.00151 0.00155 -0.00226 -0.00067 2.61067 R16 2.67562 -0.00084 -0.00111 -0.00046 -0.00161 2.67401 R17 2.30458 -0.00054 -0.00006 -0.00005 -0.00011 2.30447 R18 2.60289 0.00244 0.00203 0.00011 0.00212 2.60501 R19 2.64738 0.00017 0.00031 0.00113 0.00145 2.64883 R20 2.31475 -0.00200 -0.00059 -0.00164 -0.00223 2.31252 R21 2.90072 0.00096 -0.00123 0.00953 0.00811 2.90883 R22 2.89505 -0.00073 0.00113 0.00134 0.00207 2.89712 R23 2.70503 0.00113 -0.00049 0.00067 0.00018 2.70521 R24 2.92296 -0.00000 0.00014 0.00151 0.00191 2.92486 R25 2.66823 -0.00344 -0.00056 -0.00568 -0.00624 2.66198 R26 2.90398 -0.00168 -0.00235 -0.00012 -0.00246 2.90151 R27 2.75272 -0.00229 -0.00337 -0.00070 -0.00409 2.74863 R28 2.76432 -0.00082 0.00367 -0.00732 -0.00365 2.76067 R29 2.66025 0.00369 0.00036 0.00312 0.00386 2.66411 R30 2.67808 -0.00212 0.00196 -0.00469 -0.00272 2.67536 A1 2.11680 0.00024 0.00042 0.00076 0.00119 2.11799 A2 2.07417 -0.00079 -0.00071 -0.00143 -0.00213 2.07204 A3 2.09204 0.00056 0.00026 0.00078 0.00103 2.09306 A4 2.11908 0.00095 0.00049 0.00163 0.00209 2.12117 A5 2.00119 -0.00008 -0.00119 0.00163 0.00040 2.00160 A6 2.16283 -0.00086 0.00067 -0.00314 -0.00243 2.16040 A7 1.96697 -0.00095 -0.00118 0.00113 -0.00012 1.96685 A8 2.21749 0.00017 0.00035 -0.00148 -0.00109 2.21640 A9 2.09869 0.00078 0.00083 0.00029 0.00116 2.09985 A10 1.99862 -0.00142 -0.00101 -0.00156 -0.00258 1.99604 A11 2.12722 0.00390 -0.00079 0.00743 0.00664 2.13387 A12 2.15729 -0.00247 0.00178 -0.00584 -0.00405 2.15323 A13 1.98955 -0.00112 -0.00318 -0.00975 -0.01249 1.97706 A14 1.97415 0.00091 -0.00196 -0.00240 -0.00391 1.97024 A15 1.92330 -0.00023 0.00012 -0.00124 -0.00138 1.92192 A16 1.78411 -0.00124 0.00084 0.01296 0.01257 1.79668 A17 1.81264 0.00225 0.00306 0.00617 0.00962 1.82226 A18 1.97109 -0.00056 0.00146 -0.00461 -0.00302 1.96807 A19 1.94930 -0.00153 -0.00523 -0.00422 -0.00929 1.94001 A20 1.92960 -0.00070 -0.00179 -0.00614 -0.00777 1.92182 A21 1.85387 0.00175 0.00633 0.00673 0.01287 1.86674 A22 1.74081 0.00067 0.00191 0.01399 0.01522 1.75603 A23 1.99557 0.00067 0.00223 -0.00682 -0.00427 1.99129 A24 1.99626 -0.00113 -0.00432 -0.00426 -0.00827 1.98800 A25 1.98559 -0.00234 -0.00609 -0.01148 -0.01737 1.96823 A26 1.87808 0.00256 0.00022 0.00788 0.00785 1.88593 A27 1.84836 0.00041 0.00308 -0.00075 0.00264 1.85100 A28 1.98756 -0.00043 0.00183 -0.00387 -0.00178 1.98578 A29 1.83139 0.00272 0.00147 0.01465 0.01532 1.84671 A30 1.92776 -0.00307 -0.00031 -0.00654 -0.00651 1.92125 A31 1.87288 0.00029 0.00185 0.00450 0.00632 1.87921 A32 1.84005 0.00044 -0.00117 0.00167 0.00049 1.84055 A33 1.90153 0.00166 0.00256 0.00686 0.00943 1.91096 A34 2.03646 -0.00025 -0.00289 -0.00260 -0.00536 2.03111 A35 1.86618 -0.00037 0.00168 0.00023 0.00161 1.86779 A36 1.94256 -0.00150 -0.00163 -0.00932 -0.01083 1.93173 A37 1.89792 -0.00035 0.00029 -0.00399 -0.00370 1.89422 A38 1.93137 0.00040 -0.00445 0.00262 -0.00180 1.92957 A39 1.92409 0.00238 0.00349 0.00573 0.00929 1.93339 A40 1.91292 -0.00114 -0.00131 -0.00639 -0.00773 1.90520 A41 1.84540 0.00298 0.00912 0.00564 0.01474 1.86014 A42 1.94960 -0.00412 -0.00662 -0.00369 -0.01028 1.93932 A43 2.02480 -0.00017 -0.00014 0.00215 0.00167 2.02647 A44 2.01046 -0.00116 -0.00255 0.00310 0.00021 2.01068 A45 2.24030 0.00141 0.00087 0.00280 0.00322 2.24352 A46 2.10036 0.00131 -0.00147 0.00642 0.00454 2.10490 A47 2.07765 0.00436 -0.00273 0.01274 0.00953 2.08718 A48 2.09905 -0.00566 0.00023 -0.00847 -0.00874 2.09031 A49 1.92119 -0.00157 0.00022 0.00601 0.00528 1.92647 A50 1.90368 0.00059 -0.00102 0.00519 0.00416 1.90784 A51 1.83768 0.00310 0.00447 -0.00460 -0.00014 1.83754 A52 1.84462 -0.00071 0.00773 -0.00921 -0.00149 1.84314 D1 0.00347 -0.00007 0.00230 -0.00372 -0.00139 0.00208 D2 3.13084 -0.00005 -0.00025 0.00668 0.00645 3.13729 D3 3.12474 -0.00002 0.00131 0.00252 0.00389 3.12863 D4 -0.03108 0.00000 -0.00123 0.01292 0.01173 -0.01935 D5 -3.10579 -0.00037 -0.00364 -0.00310 -0.00673 -3.11252 D6 0.04363 -0.00054 -0.00630 0.00551 -0.00077 0.04286 D7 0.05563 -0.00043 -0.00270 -0.00921 -0.01191 0.04372 D8 -3.07813 -0.00060 -0.00536 -0.00060 -0.00595 -3.08408 D9 -3.11566 0.00036 0.01088 -0.03661 -0.02589 -3.14154 D10 -0.09249 0.00008 -0.01627 0.06562 0.04959 -0.04290 D11 0.03929 0.00033 0.01325 -0.04638 -0.03326 0.00603 D12 3.06246 0.00005 -0.01390 0.05585 0.04222 3.10467 D13 -3.10589 0.00002 0.00848 -0.02912 -0.02064 -3.12653 D14 -0.10421 0.00060 -0.00595 0.04466 0.03875 -0.06546 D15 0.02847 0.00018 0.01093 -0.03708 -0.02616 0.00231 D16 3.03015 0.00076 -0.00350 0.03669 0.03323 3.06338 D17 3.11575 0.00028 0.00294 -0.00283 0.00011 3.11586 D18 0.11311 -0.00036 0.01705 -0.07603 -0.05892 0.05418 D19 -0.03684 0.00051 0.00109 0.00009 0.00120 -0.03564 D20 -3.03948 -0.00013 0.01521 -0.07311 -0.05783 -3.09731 D21 -0.07217 -0.00006 -0.01949 0.07174 0.05221 -0.01997 D22 -3.09388 -0.00046 0.00836 -0.03320 -0.02465 -3.11853 D23 3.08063 -0.00034 -0.01758 0.06867 0.05102 3.13165 D24 0.05893 -0.00075 0.01027 -0.03627 -0.02584 0.03309 D25 -0.77582 -0.00023 0.00782 0.05524 0.06308 -0.71274 D26 -2.81528 0.00081 0.01090 0.05649 0.06763 -2.74766 D27 1.32990 0.00141 0.01377 0.05593 0.06986 1.39976 D28 1.36067 -0.00055 0.00430 0.05567 0.05984 1.42051 D29 -0.67879 0.00050 0.00738 0.05692 0.06439 -0.61440 D30 -2.81680 0.00109 0.01025 0.05635 0.06663 -2.75017 D31 -2.86908 -0.00081 0.00740 0.05800 0.06528 -2.80380 D32 1.37464 0.00023 0.01048 0.05925 0.06983 1.44447 D33 -0.76337 0.00083 0.01336 0.05868 0.07206 -0.69130 D34 -1.56163 -0.00085 -0.00538 -0.08009 -0.08571 -1.64733 D35 0.59918 0.00037 -0.00859 -0.08198 -0.09065 0.50853 D36 2.70928 -0.00183 -0.00690 -0.08240 -0.08935 2.61993 D37 2.57462 0.00083 -0.00104 -0.07540 -0.07661 2.49801 D38 -1.54776 0.00205 -0.00425 -0.07729 -0.08155 -1.62931 D39 0.56234 -0.00016 -0.00256 -0.07770 -0.08025 0.48209 D40 0.63797 -0.00088 -0.00564 -0.08765 -0.09332 0.54465 D41 2.79878 0.00034 -0.00884 -0.08954 -0.09826 2.70052 D42 -1.37431 -0.00186 -0.00716 -0.08996 -0.09696 -1.47127 D43 1.29009 -0.00033 -0.00338 -0.06133 -0.06472 1.22536 D44 -2.85543 -0.00045 -0.00528 -0.06992 -0.07461 -2.93005 D45 -0.93650 -0.00092 -0.00199 -0.05345 -0.05601 -0.99251 D46 2.77677 -0.00023 -0.00826 -0.02869 -0.03684 2.73993 D47 0.71845 -0.00084 -0.00634 -0.03252 -0.03878 0.67968 D48 -1.46845 0.00165 -0.00347 -0.01838 -0.02186 -1.49031 D49 -1.45219 -0.00190 -0.01393 -0.02871 -0.04270 -1.49489 D50 2.77268 -0.00251 -0.01200 -0.03253 -0.04463 2.72805 D51 0.58578 -0.00001 -0.00913 -0.01839 -0.02771 0.55807 D52 0.68532 -0.00121 -0.01216 -0.02996 -0.04213 0.64319 D53 -1.37299 -0.00182 -0.01024 -0.03378 -0.04406 -1.41706 D54 2.72329 0.00067 -0.00737 -0.01964 -0.02714 2.69614 D55 2.87473 -0.00066 -0.00763 -0.19962 -0.20728 2.66745 D56 0.71683 -0.00044 -0.00713 -0.19477 -0.20210 0.51473 D57 -1.27515 -0.00099 -0.00812 -0.20524 -0.21313 -1.48828 D58 2.97735 -0.00096 0.04792 -0.05963 -0.01172 2.96563 D59 0.88432 -0.00004 0.05113 -0.05224 -0.00115 0.88317 D60 -1.15499 -0.00053 0.04471 -0.05297 -0.00833 -1.16332 D61 0.75946 0.00040 0.05443 -0.04795 0.00620 0.76566 D62 -1.33357 0.00131 0.05763 -0.04057 0.01677 -1.31680 D63 2.91031 0.00083 0.05121 -0.04130 0.00958 2.91989 D64 -1.29590 -0.00065 0.05156 -0.05953 -0.00762 -1.30352 D65 2.89426 0.00027 0.05476 -0.05214 0.00295 2.89721 D66 0.85494 -0.00021 0.04834 -0.05288 -0.00423 0.85071 D67 -2.30384 0.00111 0.00144 0.07390 0.07548 -2.22835 D68 -0.19825 -0.00004 -0.00334 0.06756 0.06437 -0.13388 D69 1.95082 -0.00060 -0.00038 0.06829 0.06803 2.01885 D70 0.15196 -0.00050 0.03055 -0.12652 -0.09592 0.05605 D71 -3.10797 -0.00030 0.00320 -0.02334 -0.02017 -3.12814 D72 2.22808 0.00003 0.03036 -0.12115 -0.09074 2.13735 D73 -1.03185 0.00023 0.00301 -0.01796 -0.01499 -1.04684 D74 -1.90718 -0.00195 0.02902 -0.13085 -0.10180 -2.00899 D75 1.11607 -0.00175 0.00168 -0.02766 -0.02606 1.09002 D76 1.76871 0.00090 0.01249 -0.02275 -0.01022 1.75850 D77 -0.25021 -0.00008 0.00808 -0.03160 -0.02333 -0.27353 D78 -2.49281 0.00157 0.01166 -0.02193 -0.01022 -2.50302 D79 1.03038 -0.00106 -0.13872 0.01430 -0.12442 0.90597 D80 3.07883 0.00141 -0.13115 0.01566 -0.11550 2.96333 D81 -1.12458 -0.00039 -0.13088 0.00940 -0.12149 -1.24608 Item Value Threshold Converged? Maximum Force 0.005656 0.002500 NO RMS Force 0.001464 0.001667 YES Maximum Displacement 0.285840 0.010000 NO RMS Displacement 0.066113 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.478483 0.000000 3 H 7.834664 5.786927 0.000000 4 H 5.867613 4.306747 2.468891 0.000000 5 H 7.376751 5.272227 2.808759 3.879944 0.000000 6 H 4.442172 2.073622 3.858644 3.033704 3.406850 7 H 7.355374 5.871979 2.656036 2.572310 3.058996 8 H 8.594578 6.822724 2.711651 3.903785 2.405020 9 H 4.218585 4.767692 6.710711 4.471111 6.748374 10 H 7.911725 5.508520 2.407483 4.080852 2.382881 11 H 6.255189 4.102782 2.930625 2.766512 4.268542 12 H 6.728186 5.530412 4.385186 3.959055 3.135289 13 C 1.080374 2.127084 6.934255 4.900387 6.558869 14 C 2.123044 1.082958 5.734584 3.919106 5.339357 15 C 2.186407 3.424544 7.244192 5.013163 7.010224 16 C 3.927267 3.359618 4.891972 2.757179 4.885987 17 C 6.915673 4.779511 1.097752 2.182366 2.203636 18 C 5.682766 3.752844 2.215845 1.088242 3.317119 19 C 6.783159 4.786148 2.205551 2.825918 1.097105 20 C 4.579559 2.571486 3.356134 2.176746 3.101369 21 C 7.536585 5.866780 2.676972 3.177056 2.146007 22 N 3.377390 3.755170 6.246966 3.999144 6.189281 23 N 3.387070 2.081083 4.571282 2.699349 4.352724 24 O 2.704631 4.500506 8.403876 6.123595 8.162502 25 O 5.150878 4.389835 4.327097 2.374048 4.559521 26 O 5.419480 3.540317 3.314749 2.844312 2.049843 27 O 7.162214 4.791584 2.082159 3.292978 2.605705 28 O 5.774022 3.851943 2.953317 2.015628 4.436072 29 O 7.549299 6.140352 4.067375 4.200723 2.725946 6 7 8 9 10 6 H 0.000000 7 H 4.401362 0.000000 8 H 5.064264 1.778935 0.000000 9 H 5.285287 5.069296 6.706689 0.000000 10 H 3.469801 4.412087 3.912035 7.939101 0.000000 11 H 2.605550 4.759424 5.332221 6.604853 2.964080 12 H 4.476592 2.238173 2.805221 4.651042 5.267446 13 C 3.790894 6.313517 7.611926 3.304169 7.216693 14 C 2.441030 5.400378 6.561362 3.687487 5.874300 15 C 4.696415 6.160114 7.637300 2.071475 7.928178 16 C 3.344631 3.659660 5.190735 2.028957 5.927559 17 C 2.799117 2.718198 2.936887 6.200689 1.976445 18 C 2.153887 3.018731 3.967053 5.055968 3.206930 19 C 2.945408 2.177210 2.159174 5.832929 2.630906 20 C 1.100013 3.414668 4.316688 4.494156 3.626992 21 C 4.249127 1.095932 1.095599 5.675829 3.888959 22 N 4.384127 4.902328 6.472530 1.013287 7.250101 23 N 2.049562 4.030413 5.275501 3.242728 5.086348 24 O 5.903103 7.172322 8.688364 2.480546 9.145244 25 O 3.866029 2.658683 4.326719 2.466279 5.752922 26 O 2.057260 2.834285 3.378432 4.868055 3.471925 27 O 2.765123 4.117363 4.027038 7.222519 0.969213 28 O 2.571280 4.332645 5.214304 5.762090 3.595830 29 O 4.818354 2.075102 2.022315 5.544565 4.924772 11 12 13 14 15 11 H 0.000000 12 H 5.906644 0.000000 13 C 5.616425 5.752101 0.000000 14 C 4.404430 5.007620 1.349978 0.000000 15 C 6.356502 5.562535 1.451312 2.425587 0.000000 16 C 4.735156 3.478453 2.846957 2.417623 2.516652 17 C 2.412994 3.965524 6.054187 4.799943 6.494339 18 C 1.914518 4.132937 4.805163 3.628551 5.220005 19 C 3.712230 2.654220 5.886643 4.696701 6.224327 20 C 2.816225 3.591110 3.723427 2.456760 4.303838 21 C 4.865133 1.920208 6.544470 5.534357 6.551056 22 N 5.848848 4.476291 2.386027 2.674618 1.415025 23 N 3.829566 3.856786 2.409355 1.381505 2.844326 24 O 7.528842 6.477569 2.392319 3.572689 1.219475 25 O 4.868885 2.841789 4.070526 3.550577 3.615544 26 O 3.792858 2.487189 4.547728 3.391404 4.963226 27 O 2.033067 5.082605 6.456016 5.122471 7.165605 28 O 0.977362 5.530338 5.051625 3.929314 5.637444 29 O 5.985927 0.971187 6.579721 5.724835 6.468705 16 17 18 19 20 16 C 0.000000 17 C 4.255418 0.000000 18 C 3.131340 1.539287 0.000000 19 C 3.957848 1.533091 2.403510 0.000000 20 C 2.476322 2.375416 1.547770 2.351843 0.000000 21 C 4.126606 2.570201 3.271971 1.535413 3.404541 22 N 1.378511 5.617281 4.409646 5.304793 3.692654 23 N 1.401701 3.712166 2.557080 3.554607 1.460883 24 O 3.589297 7.686772 6.403278 7.380438 5.519416 25 O 1.223733 3.911586 3.036520 3.552747 2.811153 26 O 2.963582 2.383471 2.379122 1.454511 1.409784 27 O 5.210165 1.431536 2.348465 2.469400 2.908617 28 O 3.980001 2.474677 1.408661 3.671311 2.479282 29 O 4.273212 3.797616 4.312468 2.434733 3.989472 21 22 23 24 25 21 C 0.000000 22 N 5.404128 0.000000 23 N 4.240056 2.336522 0.000000 24 O 7.603319 2.287198 4.060064 0.000000 25 O 3.318457 2.280073 2.312864 4.564068 0.000000 26 O 2.450830 4.212238 2.361419 6.122116 2.958164 27 O 3.793914 6.509683 4.338562 8.383469 5.110740 28 O 4.628806 5.054705 3.242612 6.785701 4.104099 29 O 1.415738 5.364549 4.534047 7.417328 3.539199 26 27 28 29 26 O 0.000000 27 O 3.082258 0.000000 28 O 3.607741 2.632924 0.000000 29 O 2.776114 4.893364 5.716194 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.894717 -1.618409 -1.414951 2 1 0 1.447899 -1.983922 -1.564486 3 1 0 -3.397229 -0.431123 1.192699 4 1 0 -0.969923 -0.432054 1.643926 5 1 0 -3.135152 0.617028 -1.399949 6 1 0 -0.538325 -1.572133 -1.134078 7 1 0 -2.047595 1.856399 1.176606 8 1 0 -3.615954 2.149733 0.389958 9 1 0 3.012584 1.555632 1.220151 10 1 0 -3.997074 -1.537763 -0.859496 11 1 0 -1.857724 -2.874933 0.696438 12 1 0 -1.077388 2.837887 -0.585436 13 6 0 3.199417 -0.998225 -0.868015 14 6 0 1.866604 -1.196486 -0.950134 15 6 0 3.722014 0.077989 -0.046453 16 6 0 1.339739 0.615022 0.561738 17 6 0 -2.719159 -0.646687 0.356749 18 6 0 -1.303176 -1.045978 0.809474 19 6 0 -2.463294 0.574821 -0.533655 20 6 0 -0.489983 -0.702702 -0.461930 21 6 0 -2.561126 1.914461 0.210178 22 7 0 2.705684 0.783103 0.640701 23 7 0 0.933784 -0.437836 -0.269801 24 8 0 4.889958 0.406507 0.076437 25 8 0 0.557448 1.325043 1.179325 26 8 0 -1.123495 0.399167 -1.071879 27 8 0 -3.190464 -1.780070 -0.379870 28 8 0 -1.186925 -2.389719 1.215891 29 8 0 -2.039189 2.972008 -0.573078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8317414 0.3135691 0.2591588 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1321.8538573577 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.012586603 A.U. after 13 cycles Convg = 0.3960D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003191580 RMS 0.000988506 Step number 20 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.61D-01 RLast= 6.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00221 0.00393 0.00504 0.00567 0.00674 Eigenvalues --- 0.01365 0.01691 0.02165 0.02419 0.02587 Eigenvalues --- 0.02660 0.02693 0.02767 0.02837 0.02878 Eigenvalues --- 0.03282 0.03617 0.04123 0.04773 0.04946 Eigenvalues --- 0.05054 0.05311 0.05746 0.05801 0.06227 Eigenvalues --- 0.06346 0.07065 0.07166 0.07853 0.08854 Eigenvalues --- 0.11410 0.11604 0.13254 0.14083 0.15711 Eigenvalues --- 0.15949 0.15986 0.16119 0.16243 0.16368 Eigenvalues --- 0.17773 0.20598 0.21419 0.22276 0.22399 Eigenvalues --- 0.22896 0.23287 0.24699 0.24992 0.25633 Eigenvalues --- 0.26320 0.27906 0.28667 0.29993 0.33590 Eigenvalues --- 0.33877 0.34267 0.34421 0.34594 0.35019 Eigenvalues --- 0.36342 0.37379 0.38677 0.40030 0.41378 Eigenvalues --- 0.43251 0.46751 0.48365 0.49289 0.50863 Eigenvalues --- 0.51289 0.51490 0.51591 0.52930 0.54498 Eigenvalues --- 0.56576 0.60804 0.61183 0.62660 0.94248 Eigenvalues --- 1.011451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.95424 -0.02711 0.07287 Cosine: 0.924 > 0.840 Length: 1.045 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02627226 RMS(Int)= 0.00032815 Iteration 2 RMS(Cart)= 0.00041988 RMS(Int)= 0.00003949 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003949 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04161 0.00080 0.00016 0.00132 0.00148 2.04310 R2 2.04649 0.00086 0.00013 0.00157 0.00170 2.04819 R3 2.07445 0.00027 0.00009 0.00006 0.00015 2.07460 R4 2.05648 0.00155 0.00004 0.00342 0.00346 2.05994 R5 2.07323 0.00043 0.00014 0.00083 0.00097 2.07420 R6 2.07872 -0.00151 -0.00015 -0.00313 -0.00329 2.07544 R7 2.07101 0.00140 -0.00039 0.00309 0.00270 2.07372 R8 2.07038 0.00040 0.00044 0.00122 0.00166 2.07205 R9 1.91484 0.00072 0.00015 0.00109 0.00124 1.91608 R10 1.83155 -0.00043 -0.00001 -0.00100 -0.00101 1.83054 R11 1.84695 -0.00256 -0.00050 -0.00257 -0.00307 1.84388 R12 1.83528 0.00002 -0.00051 0.00196 0.00146 1.83673 R13 2.55109 -0.00016 -0.00011 -0.00071 -0.00084 2.55025 R14 2.74258 0.00186 0.00022 0.00428 0.00451 2.74709 R15 2.61067 0.00089 0.00042 0.00065 0.00105 2.61171 R16 2.67401 -0.00050 -0.00020 -0.00049 -0.00067 2.67334 R17 2.30447 -0.00038 -0.00001 -0.00135 -0.00136 2.30311 R18 2.60501 0.00135 0.00041 0.00219 0.00262 2.60762 R19 2.64883 0.00034 0.00001 0.00141 0.00141 2.65024 R20 2.31252 -0.00012 -0.00005 -0.00170 -0.00175 2.31078 R21 2.90883 -0.00122 -0.00068 0.00225 0.00158 2.91041 R22 2.89712 -0.00048 0.00019 -0.00123 -0.00104 2.89608 R23 2.70521 0.00051 -0.00013 -0.00000 -0.00013 2.70508 R24 2.92486 -0.00084 -0.00005 0.00220 0.00215 2.92701 R25 2.66198 -0.00048 0.00015 -0.00495 -0.00481 2.65718 R26 2.90151 -0.00085 -0.00047 0.00078 0.00031 2.90182 R27 2.74863 -0.00319 -0.00065 -0.00513 -0.00579 2.74284 R28 2.76067 0.00118 0.00108 0.00505 0.00613 2.76680 R29 2.66411 0.00116 -0.00009 0.00225 0.00215 2.66626 R30 2.67536 -0.00153 0.00061 -0.00476 -0.00415 2.67121 A1 2.11799 0.00017 0.00005 0.00212 0.00216 2.12015 A2 2.07204 -0.00060 -0.00008 -0.00372 -0.00381 2.06823 A3 2.09306 0.00043 0.00002 0.00162 0.00165 2.09472 A4 2.12117 0.00073 0.00003 0.00313 0.00317 2.12434 A5 2.00160 -0.00029 -0.00032 -0.00230 -0.00260 1.99900 A6 2.16040 -0.00045 0.00028 -0.00082 -0.00056 2.15984 A7 1.96685 -0.00080 -0.00029 -0.00290 -0.00318 1.96367 A8 2.21640 0.00041 0.00014 0.00138 0.00145 2.21785 A9 2.09985 0.00039 0.00015 0.00172 0.00181 2.10165 A10 1.99604 -0.00101 -0.00013 -0.00244 -0.00254 1.99350 A11 2.13387 0.00167 -0.00050 0.00367 0.00316 2.13702 A12 2.15323 -0.00066 0.00063 -0.00122 -0.00060 2.15263 A13 1.97706 -0.00101 -0.00022 -0.01134 -0.01156 1.96550 A14 1.97024 0.00048 -0.00031 -0.00173 -0.00210 1.96814 A15 1.92192 -0.00003 0.00009 0.00802 0.00811 1.93004 A16 1.79668 -0.00091 -0.00037 0.00120 0.00085 1.79754 A17 1.82226 0.00103 0.00032 -0.00131 -0.00101 1.82125 A18 1.96807 0.00041 0.00050 0.00428 0.00478 1.97285 A19 1.94001 -0.00142 -0.00088 -0.00656 -0.00745 1.93257 A20 1.92182 -0.00014 -0.00009 -0.00009 -0.00019 1.92163 A21 1.86674 0.00147 0.00099 0.01369 0.01470 1.88144 A22 1.75603 0.00008 -0.00022 -0.00245 -0.00267 1.75337 A23 1.99129 0.00104 0.00075 -0.00094 -0.00021 1.99108 A24 1.98800 -0.00122 -0.00070 -0.00517 -0.00589 1.98211 A25 1.96823 -0.00168 -0.00072 -0.01628 -0.01700 1.95123 A26 1.88593 0.00217 -0.00030 0.01484 0.01455 1.90048 A27 1.85100 0.00024 0.00065 0.00430 0.00494 1.85594 A28 1.98578 -0.00041 0.00054 0.00010 0.00064 1.98641 A29 1.84671 0.00169 -0.00034 0.00310 0.00279 1.84950 A30 1.92125 -0.00208 0.00022 -0.00630 -0.00611 1.91514 A31 1.87921 -0.00032 0.00017 0.00218 0.00232 1.88153 A32 1.84055 0.00073 -0.00031 -0.00241 -0.00271 1.83784 A33 1.91096 0.00158 0.00021 0.01218 0.01238 1.92333 A34 2.03111 -0.00028 -0.00047 -0.00537 -0.00587 2.02523 A35 1.86779 0.00015 0.00035 -0.00094 -0.00060 1.86719 A36 1.93173 -0.00167 0.00009 -0.00411 -0.00405 1.92767 A37 1.89422 -0.00005 0.00024 -0.00473 -0.00455 1.88968 A38 1.92957 -0.00081 -0.00103 -0.00513 -0.00616 1.92341 A39 1.93339 0.00106 0.00044 0.00799 0.00844 1.94183 A40 1.90520 -0.00014 0.00003 -0.00346 -0.00345 1.90175 A41 1.86014 0.00077 0.00159 0.00626 0.00784 1.86798 A42 1.93932 -0.00077 -0.00118 -0.00080 -0.00196 1.93735 A43 2.02647 -0.00022 -0.00011 0.00055 0.00048 2.02695 A44 2.01068 -0.00088 -0.00064 -0.00278 -0.00338 2.00729 A45 2.24352 0.00113 0.00007 0.00358 0.00378 2.24730 A46 2.10490 0.00071 -0.00057 0.00158 0.00124 2.10614 A47 2.08718 0.00227 -0.00111 0.00563 0.00476 2.09194 A48 2.09031 -0.00299 0.00046 -0.00620 -0.00549 2.08482 A49 1.92647 -0.00123 -0.00019 -0.00067 -0.00082 1.92565 A50 1.90784 -0.00015 -0.00044 -0.00050 -0.00094 1.90690 A51 1.83754 0.00302 0.00112 0.00975 0.01087 1.84841 A52 1.84314 -0.00041 0.00199 -0.00437 -0.00238 1.84075 D1 0.00208 -0.00007 0.00063 -0.00406 -0.00344 -0.00136 D2 3.13729 -0.00018 -0.00036 0.00017 -0.00018 3.13711 D3 3.12863 -0.00007 0.00015 -0.00304 -0.00291 3.12572 D4 -0.01935 -0.00018 -0.00084 0.00119 0.00035 -0.01899 D5 -3.11252 -0.00020 -0.00060 -0.00169 -0.00228 -3.11480 D6 0.04286 -0.00065 -0.00153 -0.01806 -0.01960 0.02326 D7 0.04372 -0.00021 -0.00013 -0.00273 -0.00284 0.04088 D8 -3.08408 -0.00067 -0.00106 -0.01910 -0.02016 -3.10425 D9 -3.14154 0.00032 0.00389 -0.00314 0.00076 -3.14078 D10 -0.04290 -0.00001 -0.00632 0.02412 0.01776 -0.02514 D11 0.00603 0.00042 0.00482 -0.00713 -0.00231 0.00373 D12 3.10467 0.00009 -0.00539 0.02014 0.01469 3.11936 D13 -3.12653 0.00002 0.00305 -0.01005 -0.00704 -3.13357 D14 -0.06546 0.00037 -0.00325 0.01149 0.00824 -0.05722 D15 0.00231 0.00044 0.00392 0.00510 0.00899 0.01130 D16 3.06338 0.00079 -0.00239 0.02664 0.02427 3.08764 D17 3.11586 0.00022 0.00073 0.00454 0.00523 3.12109 D18 0.05418 -0.00015 0.00694 -0.01697 -0.01005 0.04413 D19 -0.03564 0.00071 0.00022 0.00619 0.00636 -0.02927 D20 -3.09731 0.00034 0.00643 -0.01532 -0.00892 -3.10623 D21 -0.01997 -0.00021 -0.00724 0.01382 0.00655 -0.01342 D22 -3.11853 -0.00001 0.00321 -0.01379 -0.01063 -3.12916 D23 3.13165 -0.00073 -0.00671 0.01212 0.00538 3.13703 D24 0.03309 -0.00052 0.00374 -0.01549 -0.01180 0.02129 D25 -0.71274 -0.00017 -0.00094 0.00583 0.00490 -0.70784 D26 -2.74766 0.00053 -0.00038 0.00987 0.00946 -2.73820 D27 1.39976 0.00143 0.00023 0.01816 0.01838 1.41814 D28 1.42051 -0.00072 -0.00167 -0.00164 -0.00330 1.41721 D29 -0.61440 -0.00003 -0.00111 0.00240 0.00127 -0.61314 D30 -2.75017 0.00087 -0.00050 0.01069 0.01018 -2.73999 D31 -2.80380 -0.00024 -0.00115 0.00307 0.00194 -2.80187 D32 1.44447 0.00045 -0.00059 0.00711 0.00650 1.45097 D33 -0.69130 0.00136 0.00003 0.01540 0.01542 -0.67588 D34 -1.64733 -0.00060 0.00258 -0.02429 -0.02170 -1.66904 D35 0.50853 0.00064 0.00201 -0.01727 -0.01526 0.49327 D36 2.61993 -0.00103 0.00237 -0.02294 -0.02058 2.59936 D37 2.49801 0.00095 0.00325 -0.01038 -0.00713 2.49088 D38 -1.62931 0.00219 0.00267 -0.00336 -0.00069 -1.63000 D39 0.48209 0.00052 0.00303 -0.00902 -0.00601 0.47609 D40 0.54465 0.00008 0.00287 -0.01129 -0.00842 0.53623 D41 2.70052 0.00132 0.00230 -0.00427 -0.00198 2.69854 D42 -1.47127 -0.00035 0.00266 -0.00994 -0.00730 -1.47856 D43 1.22536 -0.00009 0.00212 -0.03948 -0.03733 1.18803 D44 -2.93005 -0.00070 0.00210 -0.04949 -0.04741 -2.97745 D45 -0.99251 -0.00102 0.00207 -0.04694 -0.04488 -1.03739 D46 2.73993 0.00018 -0.00037 0.00016 -0.00022 2.73971 D47 0.67968 -0.00035 0.00020 0.00502 0.00521 0.68489 D48 -1.49031 0.00194 0.00014 0.01502 0.01516 -1.47515 D49 -1.49489 -0.00146 -0.00151 -0.00858 -0.01010 -1.50499 D50 2.72805 -0.00199 -0.00094 -0.00373 -0.00467 2.72338 D51 0.55807 0.00030 -0.00100 0.00627 0.00527 0.56334 D52 0.64319 -0.00078 -0.00110 -0.01389 -0.01499 0.62820 D53 -1.41706 -0.00131 -0.00053 -0.00904 -0.00956 -1.42662 D54 2.69614 0.00098 -0.00059 0.00096 0.00038 2.69652 D55 2.66745 0.00066 0.00759 0.02566 0.03326 2.70071 D56 0.51473 0.00072 0.00747 0.02459 0.03206 0.54679 D57 -1.48828 0.00075 0.00773 0.03201 0.03973 -1.44855 D58 2.96563 -0.00062 0.01246 -0.04745 -0.03498 2.93065 D59 0.88317 0.00002 0.01277 -0.03635 -0.02359 0.85958 D60 -1.16332 -0.00038 0.01150 -0.04141 -0.02991 -1.19323 D61 0.76566 0.00019 0.01326 -0.03780 -0.02452 0.74114 D62 -1.31680 0.00084 0.01357 -0.02670 -0.01313 -1.32993 D63 2.91989 0.00044 0.01230 -0.03175 -0.01945 2.90044 D64 -1.30352 -0.00024 0.01317 -0.03740 -0.02421 -1.32773 D65 2.89721 0.00041 0.01349 -0.02629 -0.01282 2.88439 D66 0.85071 0.00001 0.01222 -0.03135 -0.01914 0.83157 D67 -2.22835 0.00057 -0.00309 0.02947 0.02636 -2.20199 D68 -0.13388 -0.00041 -0.00378 0.01438 0.01060 -0.12328 D69 2.01885 -0.00106 -0.00321 0.01278 0.00957 2.02841 D70 0.05605 -0.00010 0.01199 -0.04669 -0.03471 0.02134 D71 -3.12814 -0.00034 0.00172 -0.01946 -0.01775 3.13730 D72 2.13735 -0.00014 0.01170 -0.04888 -0.03719 2.10016 D73 -1.04684 -0.00038 0.00143 -0.02165 -0.02023 -1.06707 D74 -2.00899 -0.00153 0.01188 -0.05764 -0.04574 -2.05472 D75 1.09002 -0.00177 0.00161 -0.03041 -0.02878 1.06123 D76 1.75850 0.00065 0.00357 -0.00534 -0.00174 1.75675 D77 -0.27353 0.00013 0.00308 -0.01370 -0.01064 -0.28417 D78 -2.50302 0.00151 0.00337 -0.00344 -0.00007 -2.50310 D79 0.90597 0.00018 -0.02882 0.07244 0.04360 0.94957 D80 2.96333 0.00114 -0.02734 0.07474 0.04741 3.01075 D81 -1.24608 0.00101 -0.02700 0.07390 0.04690 -1.19917 Item Value Threshold Converged? Maximum Force 0.003192 0.002500 NO RMS Force 0.000989 0.001667 YES Maximum Displacement 0.112504 0.010000 NO RMS Displacement 0.026244 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.483837 0.000000 3 H 7.817953 5.778767 0.000000 4 H 5.842920 4.289889 2.451517 0.000000 5 H 7.405910 5.293633 2.803339 3.871159 0.000000 6 H 4.451013 2.078983 3.861228 3.035839 3.402227 7 H 7.366029 5.882782 2.623636 2.560520 3.063188 8 H 8.608266 6.837281 2.717518 3.906162 2.407881 9 H 4.218935 4.769050 6.682697 4.463774 6.736993 10 H 7.953789 5.550233 2.399340 4.076979 2.395998 11 H 6.197543 4.041591 2.961813 2.783236 4.253678 12 H 6.711858 5.504706 4.358517 3.923525 3.129229 13 C 1.081160 2.129294 6.915285 4.878216 6.577734 14 C 2.124571 1.083858 5.722635 3.903600 5.356046 15 C 2.186796 3.429224 7.222560 4.996242 7.022178 16 C 3.929613 3.360937 4.872201 2.759200 4.871213 17 C 6.914795 4.781009 1.097830 2.179133 2.191501 18 C 5.665198 3.737897 2.208512 1.090074 3.309359 19 C 6.801598 4.803791 2.203643 2.821088 1.097617 20 C 4.587939 2.576887 3.349584 2.178980 3.093371 21 C 7.549523 5.880851 2.671325 3.171318 2.157334 22 N 3.376299 3.755814 6.223759 3.991657 6.183428 23 N 3.388566 2.080585 4.560473 2.697801 4.350753 24 O 2.704498 4.505253 8.377392 6.100158 8.180692 25 O 5.152328 4.389068 4.306385 2.393864 4.525734 26 O 5.449941 3.570330 3.308452 2.839048 2.051283 27 O 7.171290 4.800654 2.087890 3.290957 2.591730 28 O 5.734353 3.811940 2.951381 2.025457 4.418200 29 O 7.554539 6.145869 4.059368 4.178656 2.749127 6 7 8 9 10 6 H 0.000000 7 H 4.404728 0.000000 8 H 5.067968 1.777895 0.000000 9 H 5.283685 5.060370 6.683401 0.000000 10 H 3.505421 4.402561 3.915689 7.948051 0.000000 11 H 2.576017 4.764978 5.356105 6.598188 2.962588 12 H 4.429747 2.257374 2.810602 4.598039 5.265377 13 C 3.795557 6.320646 7.618381 3.304988 7.250867 14 C 2.446113 5.409925 6.570588 3.688173 5.910399 15 C 4.701658 6.164154 7.635607 2.071976 7.956251 16 C 3.342396 3.654397 5.172579 2.028599 5.939419 17 C 2.804153 2.704400 2.941223 6.189124 1.975369 18 C 2.155360 3.013857 3.974738 5.051783 3.209831 19 C 2.949235 2.173961 2.157427 5.815688 2.653164 20 C 1.098275 3.417940 4.316621 4.493802 3.649078 21 C 4.251744 1.097364 1.096479 5.649469 3.901307 22 N 4.383703 4.898963 6.457505 1.013946 7.265851 23 N 2.049028 4.035210 5.273620 3.242385 5.111147 24 O 5.908468 7.177319 8.689064 2.482355 9.173096 25 O 3.859396 2.642644 4.292041 2.467292 5.750429 26 O 2.065671 2.834031 3.369789 4.852154 3.507516 27 O 2.776342 4.105082 4.029769 7.218619 0.968679 28 O 2.561444 4.326584 5.222216 5.766703 3.583068 29 O 4.806225 2.080180 2.026843 5.488612 4.949514 11 12 13 14 15 11 H 0.000000 12 H 5.868538 0.000000 13 C 5.567598 5.726079 0.000000 14 C 4.358234 4.977130 1.349533 0.000000 15 C 6.325651 5.531365 1.453699 2.428454 0.000000 16 C 4.732179 3.412129 2.848495 2.419603 2.519861 17 C 2.429490 3.936657 6.050349 4.799968 6.489681 18 C 1.918663 4.097704 4.788949 3.616498 5.209714 19 C 3.715937 2.626698 5.897176 4.708917 6.227711 20 C 2.797893 3.543813 3.728842 2.463462 4.310153 21 C 4.877793 1.917190 6.549990 5.542635 6.547859 22 N 5.836301 4.424690 2.385202 2.674504 1.414670 23 N 3.809979 3.805986 2.409096 1.382058 2.846816 24 O 7.490832 6.459376 2.394726 3.575174 1.218754 25 O 4.885199 2.752471 4.071180 3.551191 3.618374 26 O 3.785015 2.434265 4.568660 3.414017 4.973674 27 O 2.036956 5.054283 6.461168 5.130168 7.170031 28 O 0.975738 5.490847 5.019543 3.900592 5.620999 29 O 5.980850 0.971957 6.573353 5.720114 6.447687 16 17 18 19 20 16 C 0.000000 17 C 4.247854 0.000000 18 C 3.133161 1.540121 0.000000 19 C 3.940868 1.532541 2.404549 0.000000 20 C 2.475828 2.374303 1.548908 2.349571 0.000000 21 C 4.103881 2.570413 3.273989 1.535577 3.403135 22 N 1.379896 5.609208 4.405422 5.293781 3.693939 23 N 1.402445 3.711159 2.556111 3.552747 1.464125 24 O 3.592414 7.679834 6.388195 7.386678 5.525752 25 O 1.222810 3.900665 3.047306 3.518358 2.805903 26 O 2.944232 2.383123 2.380423 1.451448 1.410924 27 O 5.209019 1.431465 2.348163 2.472784 2.910968 28 O 3.989817 2.473128 1.406118 3.667503 2.473422 29 O 4.220314 3.792277 4.300342 2.431461 3.971512 21 22 23 24 25 21 C 0.000000 22 N 5.386048 0.000000 23 N 4.235724 2.336390 0.000000 24 O 7.603052 2.287449 4.062288 0.000000 25 O 3.274957 2.282485 2.312362 4.567475 0.000000 26 O 2.443259 4.202936 2.361721 6.136949 2.916949 27 O 3.796245 6.509283 4.343362 8.385832 5.104158 28 O 4.629426 5.055306 3.238489 6.761025 4.130706 29 O 1.413543 5.319486 4.507923 7.403773 3.456019 26 27 28 29 26 O 0.000000 27 O 3.090951 0.000000 28 O 3.603878 2.624411 0.000000 29 O 2.755113 4.894488 5.701715 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.905331 -1.654121 -1.357920 2 1 0 1.453855 -2.012231 -1.535321 3 1 0 -3.373577 -0.427284 1.217495 4 1 0 -0.958519 -0.428240 1.638726 5 1 0 -3.150835 0.594740 -1.383382 6 1 0 -0.539685 -1.572891 -1.141682 7 1 0 -2.056154 1.841458 1.191591 8 1 0 -3.614720 2.151278 0.394225 9 1 0 2.997868 1.588164 1.184424 10 1 0 -4.027981 -1.556171 -0.796010 11 1 0 -1.821430 -2.888456 0.664496 12 1 0 -1.065158 2.792102 -0.600040 13 6 0 3.202761 -1.017930 -0.837763 14 6 0 1.870840 -1.212951 -0.933637 15 6 0 3.721436 0.078030 -0.035834 16 6 0 1.330065 0.638952 0.526670 17 6 0 -2.714783 -0.648757 0.367689 18 6 0 -1.294355 -1.049210 0.808140 19 6 0 -2.467345 0.572246 -0.524838 20 6 0 -0.494777 -0.703182 -0.472506 21 6 0 -2.559005 1.912608 0.218819 22 7 0 2.697078 0.805189 0.614720 23 7 0 0.931966 -0.432544 -0.285898 24 8 0 4.889771 0.392607 0.110444 25 8 0 0.541772 1.362993 1.117959 26 8 0 -1.132597 0.404554 -1.069843 27 8 0 -3.194741 -1.785259 -0.358324 28 8 0 -1.173066 -2.394035 1.200442 29 8 0 -2.021303 2.962179 -0.560528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8349075 0.3150488 0.2590396 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1323.0910428955 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.013249651 A.U. after 12 cycles Convg = 0.9652D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001572507 RMS 0.000496481 Step number 21 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00407 0.00496 0.00575 0.00656 Eigenvalues --- 0.01190 0.01467 0.02166 0.02296 0.02586 Eigenvalues --- 0.02659 0.02687 0.02723 0.02844 0.02916 Eigenvalues --- 0.03313 0.03658 0.04120 0.04776 0.05010 Eigenvalues --- 0.05202 0.05422 0.05799 0.05926 0.06170 Eigenvalues --- 0.06403 0.07044 0.07092 0.08091 0.08756 Eigenvalues --- 0.11335 0.11668 0.13268 0.14046 0.15665 Eigenvalues --- 0.15958 0.16011 0.16087 0.16228 0.16398 Eigenvalues --- 0.17805 0.20605 0.21312 0.22084 0.22364 Eigenvalues --- 0.22784 0.23113 0.24703 0.24996 0.25670 Eigenvalues --- 0.26311 0.27907 0.28641 0.29823 0.33472 Eigenvalues --- 0.33858 0.34266 0.34402 0.34600 0.35113 Eigenvalues --- 0.35730 0.37337 0.38823 0.39314 0.41392 Eigenvalues --- 0.42838 0.46738 0.48364 0.49163 0.50726 Eigenvalues --- 0.51141 0.51380 0.51494 0.51590 0.54474 Eigenvalues --- 0.56508 0.60830 0.61174 0.62387 0.94261 Eigenvalues --- 1.011711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.62447 -0.59291 0.06297 -0.09453 Cosine: 0.808 > 0.500 Length: 1.269 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04671485 RMS(Int)= 0.00125105 Iteration 2 RMS(Cart)= 0.00142653 RMS(Int)= 0.00010426 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00010425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04310 0.00029 0.00071 -0.00046 0.00024 2.04334 R2 2.04819 0.00029 0.00087 -0.00035 0.00051 2.04871 R3 2.07460 0.00032 -0.00001 0.00097 0.00096 2.07555 R4 2.05994 0.00027 0.00201 0.00017 0.00218 2.06212 R5 2.07420 0.00014 0.00041 -0.00035 0.00005 2.07425 R6 2.07544 -0.00043 -0.00176 -0.00125 -0.00302 2.07242 R7 2.07372 0.00066 0.00202 0.00028 0.00230 2.07602 R8 2.07205 -0.00012 0.00042 -0.00019 0.00023 2.07228 R9 1.91608 0.00025 0.00057 -0.00049 0.00008 1.91616 R10 1.83054 0.00017 -0.00061 0.00058 -0.00003 1.83050 R11 1.84388 -0.00143 -0.00129 -0.00187 -0.00316 1.84072 R12 1.83673 -0.00038 0.00147 -0.00035 0.00113 1.83786 R13 2.55025 -0.00001 -0.00039 0.00017 -0.00021 2.55003 R14 2.74709 0.00048 0.00245 -0.00121 0.00118 2.74828 R15 2.61171 0.00021 0.00013 -0.00042 -0.00024 2.61147 R16 2.67334 -0.00041 -0.00011 -0.00048 -0.00063 2.67271 R17 2.30311 0.00027 -0.00083 0.00029 -0.00054 2.30257 R18 2.60762 0.00037 0.00105 -0.00213 -0.00108 2.60654 R19 2.65024 0.00011 0.00083 0.00006 0.00093 2.65117 R20 2.31078 0.00076 -0.00097 0.00163 0.00066 2.31143 R21 2.91041 -0.00031 0.00164 0.00166 0.00334 2.91374 R22 2.89608 0.00003 -0.00095 -0.00099 -0.00193 2.89415 R23 2.70508 -0.00021 0.00008 -0.00117 -0.00109 2.70399 R24 2.92701 -0.00057 0.00136 0.00018 0.00154 2.92855 R25 2.65718 -0.00042 -0.00302 -0.00020 -0.00322 2.65396 R26 2.90182 -0.00033 0.00087 0.00163 0.00250 2.90432 R27 2.74284 -0.00157 -0.00265 -0.00252 -0.00519 2.73765 R28 2.76680 0.00018 0.00253 0.00264 0.00517 2.77196 R29 2.66626 -0.00045 0.00135 0.00014 0.00147 2.66773 R30 2.67121 -0.00151 -0.00331 -0.00340 -0.00671 2.66450 A1 2.12015 0.00004 0.00125 -0.00026 0.00104 2.12119 A2 2.06823 -0.00011 -0.00222 0.00040 -0.00178 2.06645 A3 2.09472 0.00008 0.00098 -0.00006 0.00081 2.09552 A4 2.12434 0.00028 0.00189 -0.00096 0.00092 2.12527 A5 1.99900 -0.00000 -0.00123 0.00058 -0.00065 1.99834 A6 2.15984 -0.00027 -0.00064 0.00038 -0.00027 2.15957 A7 1.96367 -0.00014 -0.00161 0.00029 -0.00151 1.96217 A8 2.21785 0.00005 0.00076 0.00023 0.00104 2.21889 A9 2.10165 0.00009 0.00090 -0.00047 0.00047 2.10212 A10 1.99350 -0.00053 -0.00134 -0.00004 -0.00138 1.99211 A11 2.13702 0.00048 0.00244 -0.00184 0.00060 2.13762 A12 2.15263 0.00005 -0.00108 0.00187 0.00079 2.15342 A13 1.96550 -0.00025 -0.00659 -0.00148 -0.00807 1.95743 A14 1.96814 0.00043 -0.00080 -0.00102 -0.00185 1.96629 A15 1.93004 -0.00033 0.00498 -0.00252 0.00246 1.93249 A16 1.79754 -0.00086 0.00066 -0.00175 -0.00115 1.79638 A17 1.82125 0.00111 -0.00132 0.00735 0.00605 1.82730 A18 1.97285 -0.00009 0.00242 0.00012 0.00252 1.97537 A19 1.93257 -0.00060 -0.00325 -0.00543 -0.00868 1.92389 A20 1.92163 -0.00026 0.00021 -0.00457 -0.00438 1.91726 A21 1.88144 0.00030 0.00754 0.00082 0.00837 1.88980 A22 1.75337 0.00008 -0.00180 0.00505 0.00316 1.75653 A23 1.99108 0.00077 -0.00099 0.00551 0.00453 1.99561 A24 1.98211 -0.00036 -0.00254 -0.00177 -0.00428 1.97783 A25 1.95123 -0.00041 -0.00920 0.00138 -0.00778 1.94345 A26 1.90048 0.00100 0.00926 0.00169 0.01093 1.91141 A27 1.85594 0.00007 0.00218 -0.00040 0.00178 1.85772 A28 1.98641 -0.00066 -0.00025 -0.00523 -0.00543 1.98099 A29 1.84950 0.00102 0.00175 0.00002 0.00167 1.85116 A30 1.91514 -0.00102 -0.00392 0.00286 -0.00103 1.91411 A31 1.88153 -0.00020 0.00105 0.00131 0.00236 1.88388 A32 1.83784 0.00071 -0.00130 0.00083 -0.00049 1.83735 A33 1.92333 0.00058 0.00720 -0.00405 0.00318 1.92651 A34 2.02523 -0.00022 -0.00291 -0.00104 -0.00390 2.02133 A35 1.86719 0.00043 -0.00087 0.00341 0.00239 1.86958 A36 1.92767 -0.00123 -0.00235 -0.00081 -0.00312 1.92455 A37 1.88968 0.00007 -0.00305 -0.00051 -0.00358 1.88609 A38 1.92341 -0.00036 -0.00246 0.00106 -0.00143 1.92198 A39 1.94183 -0.00014 0.00444 -0.00289 0.00154 1.94337 A40 1.90175 0.00009 -0.00198 0.00032 -0.00167 1.90008 A41 1.86798 -0.00019 0.00242 -0.00064 0.00179 1.86977 A42 1.93735 0.00053 0.00059 0.00260 0.00318 1.94054 A43 2.02695 -0.00007 0.00040 0.00024 0.00019 2.02714 A44 2.00729 -0.00037 -0.00128 0.00013 -0.00161 2.00568 A45 2.24730 0.00046 0.00218 0.00142 0.00300 2.25030 A46 2.10614 0.00043 0.00139 -0.00047 0.00049 2.10662 A47 2.09194 0.00062 0.00416 -0.00506 -0.00140 2.09054 A48 2.08482 -0.00105 -0.00378 0.00546 0.00118 2.08600 A49 1.92565 -0.00066 -0.00042 0.00267 0.00200 1.92764 A50 1.90690 0.00000 -0.00013 -0.00046 -0.00059 1.90631 A51 1.84841 0.00040 0.00534 -0.00102 0.00432 1.85273 A52 1.84075 -0.00064 -0.00403 -0.00541 -0.00943 1.83132 D1 -0.00136 0.00008 -0.00293 0.00383 0.00092 -0.00044 D2 3.13711 0.00000 0.00017 0.00352 0.00372 3.14084 D3 3.12572 0.00013 -0.00212 0.01010 0.00803 3.13375 D4 -0.01899 0.00005 0.00099 0.00980 0.01083 -0.00816 D5 -3.11480 -0.00040 -0.00046 -0.02483 -0.02526 -3.14005 D6 0.02326 -0.00010 -0.01023 -0.00757 -0.01778 0.00548 D7 0.04088 -0.00045 -0.00128 -0.03092 -0.03217 0.00871 D8 -3.10425 -0.00015 -0.01105 -0.01366 -0.02469 -3.12894 D9 -3.14078 0.00025 -0.00385 0.01067 0.00676 -3.13402 D10 -0.02514 -0.00002 0.01791 0.00762 0.02566 0.00052 D11 0.00373 0.00032 -0.00677 0.01096 0.00414 0.00787 D12 3.11936 0.00005 0.01499 0.00791 0.02304 -3.14078 D13 -3.13357 0.00022 -0.00779 0.00236 -0.00541 -3.13898 D14 -0.05722 0.00057 0.00829 0.03799 0.04630 -0.01093 D15 0.01130 -0.00006 0.00126 -0.01361 -0.01233 -0.00104 D16 3.08764 0.00029 0.01733 0.02202 0.03938 3.12702 D17 3.12109 0.00011 0.00232 0.01556 0.01788 3.13897 D18 0.04413 -0.00025 -0.01364 -0.01974 -0.03335 0.01077 D19 -0.02927 0.00044 0.00366 0.01511 0.01879 -0.01049 D20 -3.10623 0.00009 -0.01230 -0.02019 -0.03245 -3.13868 D21 -0.01342 -0.00021 0.01203 -0.00679 0.00521 -0.00821 D22 -3.12916 0.00003 -0.01012 -0.00360 -0.01360 3.14042 D23 3.13703 -0.00055 0.01064 -0.00631 0.00430 3.14133 D24 0.02129 -0.00030 -0.01150 -0.00312 -0.01451 0.00677 D25 -0.70784 -0.00007 0.00252 0.00572 0.00824 -0.69960 D26 -2.73820 0.00042 0.00452 0.01047 0.01500 -2.72319 D27 1.41814 0.00042 0.00924 0.00664 0.01586 1.43400 D28 1.41721 -0.00023 -0.00156 0.00259 0.00108 1.41829 D29 -0.61314 0.00026 0.00044 0.00735 0.00784 -0.60530 D30 -2.73999 0.00026 0.00515 0.00352 0.00870 -2.73129 D31 -2.80187 -0.00024 0.00088 0.00493 0.00582 -2.79604 D32 1.45097 0.00025 0.00288 0.00969 0.01259 1.46355 D33 -0.67588 0.00025 0.00759 0.00586 0.01344 -0.66244 D34 -1.66904 0.00001 -0.01452 0.01206 -0.00248 -1.67151 D35 0.49327 0.00051 -0.00962 0.01137 0.00176 0.49503 D36 2.59936 -0.00045 -0.01344 0.01183 -0.00161 2.59775 D37 2.49088 0.00063 -0.00654 0.01550 0.00894 2.49982 D38 -1.63000 0.00113 -0.00163 0.01481 0.01317 -1.61683 D39 0.47609 0.00017 -0.00546 0.01527 0.00981 0.48589 D40 0.53623 -0.00014 -0.00639 0.00785 0.00145 0.53768 D41 2.69854 0.00035 -0.00148 0.00716 0.00568 2.70422 D42 -1.47856 -0.00061 -0.00531 0.00762 0.00232 -1.47624 D43 1.18803 -0.00047 -0.02427 -0.07044 -0.09469 1.09333 D44 -2.97745 -0.00029 -0.03026 -0.06916 -0.09940 -3.07685 D45 -1.03739 -0.00072 -0.02915 -0.06707 -0.09625 -1.13364 D46 2.73971 0.00001 0.00137 -0.02095 -0.01956 2.72015 D47 0.68489 -0.00061 0.00408 -0.02230 -0.01821 0.66668 D48 -1.47515 0.00082 0.00989 -0.02321 -0.01330 -1.48846 D49 -1.50499 -0.00073 -0.00316 -0.02637 -0.02952 -1.53450 D50 2.72338 -0.00135 -0.00045 -0.02771 -0.02817 2.69521 D51 0.56334 0.00008 0.00537 -0.02862 -0.02326 0.54007 D52 0.62820 0.00007 -0.00677 -0.01746 -0.02422 0.60398 D53 -1.42662 -0.00056 -0.00406 -0.01881 -0.02287 -1.44949 D54 2.69652 0.00088 0.00176 -0.01972 -0.01796 2.67856 D55 2.70071 0.00028 0.01669 -0.01519 0.00153 2.70224 D56 0.54679 0.00031 0.01594 -0.01254 0.00335 0.55014 D57 -1.44855 -0.00007 0.02071 -0.02158 -0.00086 -1.44941 D58 2.93065 -0.00010 -0.03768 -0.02504 -0.06274 2.86791 D59 0.85958 -0.00002 -0.03127 -0.02523 -0.05653 0.80306 D60 -1.19323 -0.00016 -0.03337 -0.02618 -0.05956 -1.25279 D61 0.74114 0.00015 -0.03268 -0.02435 -0.05705 0.68409 D62 -1.32993 0.00023 -0.02627 -0.02454 -0.05084 -1.38076 D63 2.90044 0.00009 -0.02837 -0.02549 -0.05387 2.84657 D64 -1.32773 -0.00001 -0.03200 -0.02298 -0.05495 -1.38268 D65 2.88439 0.00006 -0.02559 -0.02317 -0.04873 2.83565 D66 0.83157 -0.00007 -0.02769 -0.02411 -0.05177 0.77980 D67 -2.20199 -0.00040 0.01838 -0.03699 -0.01861 -2.22060 D68 -0.12328 -0.00034 0.00973 -0.03559 -0.02588 -0.14916 D69 2.02841 -0.00110 0.00825 -0.04025 -0.03201 1.99640 D70 0.02134 -0.00019 -0.03456 -0.00375 -0.03829 -0.01695 D71 3.13730 -0.00044 -0.01276 -0.00686 -0.01963 3.11767 D72 2.10016 -0.00007 -0.03588 -0.00214 -0.03796 2.06219 D73 -1.06707 -0.00031 -0.01408 -0.00524 -0.01930 -1.08637 D74 -2.05472 -0.00065 -0.04114 0.00100 -0.04016 -2.09489 D75 1.06123 -0.00090 -0.01934 -0.00210 -0.02150 1.03973 D76 1.75675 0.00052 -0.00544 0.04201 0.03657 1.79332 D77 -0.28417 0.00020 -0.00999 0.04066 0.03069 -0.25348 D78 -2.50310 0.00100 -0.00413 0.04013 0.03601 -2.46709 D79 0.94957 0.00043 0.06807 0.01599 0.08407 1.03363 D80 3.01075 0.00032 0.06829 0.01338 0.08167 3.09241 D81 -1.19917 0.00061 0.06770 0.01483 0.08253 -1.11664 Item Value Threshold Converged? Maximum Force 0.001573 0.002500 YES RMS Force 0.000496 0.001667 YES Maximum Displacement 0.195033 0.010000 NO RMS Displacement 0.046656 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485741 0.000000 3 H 7.796746 5.775403 0.000000 4 H 5.798352 4.256999 2.435991 0.000000 5 H 7.445146 5.336078 2.797055 3.864995 0.000000 6 H 4.451812 2.077758 3.879904 3.032367 3.433560 7 H 7.341909 5.870537 2.573845 2.528913 3.065077 8 H 8.587175 6.837519 2.744792 3.910010 2.399031 9 H 4.218156 4.768504 6.640829 4.452803 6.709788 10 H 8.045393 5.651275 2.366742 4.071770 2.449123 11 H 6.177073 4.021465 2.978767 2.788312 4.253293 12 H 6.595773 5.393985 4.307461 3.829846 3.117229 13 C 1.081289 2.129961 6.891367 4.838222 6.604724 14 C 2.125184 1.084130 5.708767 3.871238 5.383488 15 C 2.186340 3.430746 7.187671 4.959297 7.034891 16 C 3.930111 3.361468 4.845240 2.761758 4.845376 17 C 6.913851 4.789521 1.098336 2.175280 2.185058 18 C 5.641527 3.718625 2.204743 1.091228 3.308367 19 C 6.811086 4.819909 2.201821 2.815665 1.097645 20 C 4.589876 2.575976 3.348663 2.177365 3.101096 21 C 7.520627 5.868749 2.663087 3.147251 2.166566 22 N 3.375152 3.755063 6.190248 3.979293 6.165279 23 N 3.388760 2.080263 4.546734 2.686155 4.352017 24 O 2.704227 4.507107 8.334803 6.055196 8.198481 25 O 5.153164 4.390017 4.277746 2.429130 4.471373 26 O 5.473509 3.587557 3.305864 2.846396 2.050269 27 O 7.206641 4.842220 2.089509 3.292344 2.585998 28 O 5.697197 3.775577 2.956807 2.030871 4.414666 29 O 7.481024 6.098952 4.047188 4.115998 2.787720 6 7 8 9 10 6 H 0.000000 7 H 4.406559 0.000000 8 H 5.084077 1.776674 0.000000 9 H 5.283305 5.010860 6.597308 0.000000 10 H 3.603829 4.384288 3.939727 7.973909 0.000000 11 H 2.573819 4.743139 5.384604 6.613933 2.962838 12 H 4.330592 2.278437 2.807631 4.440693 5.270198 13 C 3.795595 6.293504 7.588624 3.304522 7.330493 14 C 2.446248 5.389535 6.552041 3.687441 5.993949 15 C 4.703217 6.129167 7.586133 2.071824 8.017167 16 C 3.343619 3.613347 5.105444 2.027115 5.973821 17 C 2.826450 2.677603 2.959728 6.170309 1.974457 18 C 2.156678 2.992336 3.987525 5.051585 3.219855 19 C 2.967155 2.174997 2.157444 5.780851 2.695082 20 C 1.096679 3.412851 4.312902 4.496007 3.708839 21 C 4.253258 1.098583 1.096601 5.563751 3.926588 22 N 4.383347 4.855193 6.385639 1.013989 7.305624 23 N 2.049842 4.011090 5.241000 3.241151 5.172362 24 O 5.910209 7.140826 8.636995 2.482502 9.232350 25 O 3.861532 2.589730 4.200168 2.465884 5.758249 26 O 2.067353 2.858420 3.361214 4.849815 3.562421 27 O 2.821415 4.080123 4.045297 7.224269 0.968661 28 O 2.550960 4.301130 5.242665 5.783870 3.578524 29 O 4.778521 2.079101 2.025200 5.320438 5.008978 11 12 13 14 15 11 H 0.000000 12 H 5.780020 0.000000 13 C 5.554069 5.599391 0.000000 14 C 4.348006 4.850186 1.349420 0.000000 15 C 6.318851 5.400427 1.454325 2.429470 0.000000 16 C 4.754811 3.232639 2.848856 2.420260 2.520851 17 C 2.438922 3.876017 6.046403 4.801533 6.478794 18 C 1.918951 4.006234 4.768702 3.600249 5.193098 19 C 3.717786 2.581734 5.898998 4.713671 6.219328 20 C 2.795947 3.432963 3.730482 2.464743 4.313975 21 C 4.875142 1.907981 6.512897 5.513963 6.495061 22 N 5.852223 4.259479 2.384249 2.673525 1.414335 23 N 3.819924 3.656438 2.408711 1.381932 2.847573 24 O 7.475495 6.344360 2.395660 3.576273 1.218468 25 O 4.920847 2.552336 4.071883 3.552334 3.619475 26 O 3.777064 2.358101 4.587741 3.429817 4.991831 27 O 2.051081 4.997774 6.490908 5.163224 7.190526 28 O 0.974066 5.393458 4.992082 3.876957 5.604350 29 O 5.955448 0.972553 6.486207 5.645836 6.334916 16 17 18 19 20 16 C 0.000000 17 C 4.237191 0.000000 18 C 3.142581 1.541886 0.000000 19 C 3.908093 1.531520 2.404032 0.000000 20 C 2.479484 2.379409 1.549724 2.349564 0.000000 21 C 4.027748 2.566111 3.261354 1.536900 3.387097 22 N 1.379323 5.596100 4.405406 5.265198 3.696195 23 N 1.402939 3.710344 2.555982 3.541025 1.466860 24 O 3.593040 7.665120 6.365712 7.380524 5.529774 25 O 1.223157 3.886100 3.072755 3.466230 2.810295 26 O 2.934960 2.381630 2.383804 1.448702 1.411700 27 O 5.220542 1.430890 2.354642 2.473505 2.930020 28 O 4.016189 2.476851 1.404414 3.665564 2.469265 29 O 4.067545 3.780871 4.257918 2.432353 3.920372 21 22 23 24 25 21 C 0.000000 22 N 5.310195 0.000000 23 N 4.191822 2.335281 0.000000 24 O 7.550712 2.287213 4.062943 0.000000 25 O 3.171866 2.282648 2.313594 4.568102 0.000000 26 O 2.441257 4.200951 2.362054 6.161150 2.893816 27 O 3.795626 6.522573 4.367352 8.403418 5.104436 28 O 4.618479 5.070785 3.244498 6.734366 4.178275 29 O 1.409993 5.165716 4.408767 7.294720 3.263106 26 27 28 29 26 O 0.000000 27 O 3.090410 0.000000 28 O 3.599129 2.632313 0.000000 29 O 2.731384 4.897881 5.659499 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.899577 -1.717675 -1.284553 2 1 0 1.446092 -2.056582 -1.495416 3 1 0 -3.352731 -0.379865 1.245972 4 1 0 -0.946757 -0.424954 1.624537 5 1 0 -3.169262 0.618124 -1.360534 6 1 0 -0.548258 -1.589584 -1.146760 7 1 0 -2.025580 1.825207 1.214274 8 1 0 -3.546914 2.219340 0.385558 9 1 0 2.980206 1.615487 1.131567 10 1 0 -4.120441 -1.531711 -0.673752 11 1 0 -1.846184 -2.882173 0.661318 12 1 0 -0.962761 2.687253 -0.607420 13 6 0 3.193816 -1.059790 -0.796419 14 6 0 1.861902 -1.243856 -0.910680 15 6 0 3.711316 0.048886 -0.010229 16 6 0 1.315201 0.664479 0.473890 17 6 0 -2.720676 -0.622720 0.381177 18 6 0 -1.299346 -1.048101 0.801040 19 6 0 -2.463536 0.588338 -0.520362 20 6 0 -0.507761 -0.713347 -0.488525 21 6 0 -2.500922 1.929452 0.229355 22 7 0 2.681714 0.824398 0.571876 23 7 0 0.920409 -0.432472 -0.306542 24 8 0 4.880615 0.341230 0.168485 25 8 0 0.524660 1.414096 1.029977 26 8 0 -1.149238 0.387833 -1.095822 27 8 0 -3.243063 -1.751130 -0.326814 28 8 0 -1.188407 -2.393581 1.188019 29 8 0 -1.894793 2.953253 -0.527296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8404397 0.3183878 0.2601639 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1325.8396464964 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.013642304 A.U. after 12 cycles Convg = 0.8387D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001108749 RMS 0.000285885 Step number 22 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00197 0.00406 0.00473 0.00569 0.00724 Eigenvalues --- 0.00946 0.01437 0.02172 0.02270 0.02586 Eigenvalues --- 0.02664 0.02697 0.02747 0.02844 0.02916 Eigenvalues --- 0.03332 0.03672 0.04127 0.04849 0.04994 Eigenvalues --- 0.05229 0.05474 0.05804 0.05948 0.06144 Eigenvalues --- 0.06485 0.06994 0.07112 0.08258 0.08751 Eigenvalues --- 0.11313 0.11711 0.13233 0.14144 0.15602 Eigenvalues --- 0.15972 0.16018 0.16092 0.16391 0.16508 Eigenvalues --- 0.17900 0.20657 0.21341 0.21989 0.22409 Eigenvalues --- 0.23007 0.24099 0.24716 0.24998 0.25624 Eigenvalues --- 0.26368 0.27937 0.28615 0.29944 0.33431 Eigenvalues --- 0.33955 0.34287 0.34398 0.34598 0.35190 Eigenvalues --- 0.35561 0.37283 0.39118 0.39908 0.41512 Eigenvalues --- 0.42723 0.46661 0.48369 0.49340 0.50914 Eigenvalues --- 0.51171 0.51486 0.51501 0.51731 0.54592 Eigenvalues --- 0.56546 0.60835 0.61169 0.62270 0.94253 Eigenvalues --- 1.011521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.08714 0.01615 -0.09641 -0.05182 0.04494 Cosine: 0.869 > 0.500 Length: 1.068 GDIIS step was calculated using 5 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02902004 RMS(Int)= 0.00032888 Iteration 2 RMS(Cart)= 0.00046393 RMS(Int)= 0.00002838 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002838 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04334 0.00022 0.00029 -0.00001 0.00028 2.04362 R2 2.04871 0.00010 0.00033 -0.00020 0.00013 2.04884 R3 2.07555 0.00004 0.00014 0.00028 0.00042 2.07597 R4 2.06212 -0.00027 0.00070 0.00051 0.00120 2.06333 R5 2.07425 -0.00021 0.00021 -0.00062 -0.00041 2.07383 R6 2.07242 0.00043 -0.00081 0.00066 -0.00015 2.07227 R7 2.07602 0.00009 0.00046 0.00042 0.00088 2.07690 R8 2.07228 -0.00008 0.00053 -0.00013 0.00039 2.07267 R9 1.91616 0.00031 0.00024 0.00004 0.00028 1.91644 R10 1.83050 0.00014 -0.00012 0.00027 0.00015 1.83066 R11 1.84072 0.00010 -0.00088 -0.00034 -0.00122 1.83950 R12 1.83786 -0.00030 0.00006 -0.00030 -0.00024 1.83761 R13 2.55003 0.00012 -0.00016 0.00023 0.00006 2.55009 R14 2.74828 0.00002 0.00081 -0.00029 0.00052 2.74880 R15 2.61147 0.00040 0.00032 0.00035 0.00066 2.61213 R16 2.67271 -0.00014 -0.00031 -0.00096 -0.00126 2.67145 R17 2.30257 0.00048 -0.00020 0.00048 0.00028 2.30285 R18 2.60654 0.00045 0.00050 0.00021 0.00073 2.60727 R19 2.65117 -0.00071 0.00028 -0.00146 -0.00118 2.64999 R20 2.31143 0.00040 -0.00023 0.00037 0.00014 2.31157 R21 2.91374 -0.00081 0.00032 -0.00300 -0.00269 2.91105 R22 2.89415 0.00039 -0.00009 0.00130 0.00119 2.89534 R23 2.70399 -0.00061 -0.00018 -0.00167 -0.00186 2.70214 R24 2.92855 -0.00019 0.00039 -0.00155 -0.00114 2.92741 R25 2.65396 -0.00032 -0.00091 -0.00048 -0.00139 2.65257 R26 2.90432 0.00066 -0.00013 0.00271 0.00258 2.90690 R27 2.73765 0.00025 -0.00160 -0.00003 -0.00163 2.73602 R28 2.77196 0.00009 0.00162 0.00077 0.00240 2.77436 R29 2.66773 -0.00105 0.00043 -0.00175 -0.00130 2.66643 R30 2.66450 -0.00037 -0.00073 -0.00205 -0.00278 2.66172 A1 2.12119 -0.00003 0.00039 -0.00009 0.00031 2.12150 A2 2.06645 0.00013 -0.00067 0.00044 -0.00022 2.06624 A3 2.09552 -0.00010 0.00029 -0.00035 -0.00009 2.09543 A4 2.12527 -0.00000 0.00050 -0.00009 0.00043 2.12570 A5 1.99834 0.00001 -0.00051 0.00019 -0.00030 1.99805 A6 2.15957 -0.00001 0.00000 -0.00010 -0.00014 2.15944 A7 1.96217 0.00005 -0.00064 0.00025 -0.00041 1.96176 A8 2.21889 -0.00004 0.00029 -0.00027 0.00002 2.21891 A9 2.10212 -0.00001 0.00036 0.00003 0.00039 2.10252 A10 1.99211 0.00005 -0.00056 0.00005 -0.00051 1.99160 A11 2.13762 0.00012 0.00030 0.00054 0.00084 2.13846 A12 2.15342 -0.00017 0.00025 -0.00056 -0.00031 2.15311 A13 1.95743 0.00036 -0.00247 0.00193 -0.00053 1.95689 A14 1.96629 -0.00009 -0.00071 -0.00017 -0.00089 1.96540 A15 1.93249 -0.00003 0.00106 0.00081 0.00187 1.93436 A16 1.79638 -0.00022 0.00020 -0.00374 -0.00359 1.79280 A17 1.82730 -0.00020 0.00096 -0.00075 0.00021 1.82752 A18 1.97537 0.00018 0.00092 0.00167 0.00259 1.97796 A19 1.92389 0.00022 -0.00239 0.00029 -0.00210 1.92179 A20 1.91726 -0.00008 -0.00073 -0.00097 -0.00169 1.91557 A21 1.88980 -0.00024 0.00331 -0.00041 0.00290 1.89270 A22 1.75653 0.00017 0.00040 0.00062 0.00099 1.75752 A23 1.99561 -0.00021 0.00069 0.00071 0.00141 1.99702 A24 1.97783 0.00017 -0.00170 -0.00023 -0.00192 1.97591 A25 1.94345 0.00055 -0.00349 0.00204 -0.00143 1.94202 A26 1.91141 -0.00002 0.00254 0.00130 0.00381 1.91522 A27 1.85772 -0.00029 0.00116 -0.00091 0.00025 1.85797 A28 1.98099 -0.00086 -0.00014 -0.00605 -0.00618 1.97481 A29 1.85116 -0.00013 0.00076 -0.00116 -0.00041 1.85075 A30 1.91411 0.00079 -0.00081 0.00514 0.00431 1.91843 A31 1.88388 0.00005 0.00077 0.00221 0.00297 1.88685 A32 1.83735 0.00008 -0.00050 0.00097 0.00048 1.83783 A33 1.92651 0.00005 0.00201 0.00117 0.00318 1.92969 A34 2.02133 -0.00011 -0.00143 -0.00261 -0.00404 2.01729 A35 1.86958 0.00015 0.00042 -0.00163 -0.00125 1.86834 A36 1.92455 -0.00021 -0.00102 0.00016 -0.00087 1.92368 A37 1.88609 0.00012 -0.00076 -0.00082 -0.00161 1.88448 A38 1.92198 -0.00001 -0.00146 0.00061 -0.00085 1.92114 A39 1.94337 -0.00059 0.00160 -0.00248 -0.00087 1.94250 A40 1.90008 -0.00038 -0.00076 -0.00218 -0.00295 1.89713 A41 1.86977 -0.00028 0.00247 -0.00084 0.00162 1.87139 A42 1.94054 0.00111 -0.00101 0.00547 0.00446 1.94500 A43 2.02714 0.00007 0.00006 0.00040 0.00043 2.02756 A44 2.00568 -0.00004 -0.00088 -0.00036 -0.00127 2.00441 A45 2.25030 -0.00003 0.00081 0.00012 0.00090 2.25120 A46 2.10662 0.00004 -0.00002 0.00011 0.00022 2.10685 A47 2.09054 0.00018 0.00002 0.00046 0.00065 2.09119 A48 2.08600 -0.00023 -0.00049 -0.00057 -0.00088 2.08512 A49 1.92764 -0.00007 0.00016 -0.00027 -0.00014 1.92751 A50 1.90631 -0.00013 -0.00028 -0.00128 -0.00156 1.90476 A51 1.85273 -0.00078 0.00218 -0.00153 0.00066 1.85339 A52 1.83132 0.00025 0.00011 -0.00071 -0.00061 1.83071 D1 -0.00044 0.00002 0.00007 0.00029 0.00035 -0.00009 D2 3.14084 -0.00008 0.00031 -0.00284 -0.00252 3.13832 D3 3.13375 -0.00003 0.00063 0.00072 0.00134 3.13509 D4 -0.00816 -0.00013 0.00087 -0.00241 -0.00153 -0.00969 D5 -3.14005 -0.00010 -0.00304 -0.00580 -0.00882 3.13431 D6 0.00548 -0.00009 -0.00455 -0.00881 -0.01336 -0.00789 D7 0.00871 -0.00005 -0.00359 -0.00621 -0.00979 -0.00107 D8 -3.12894 -0.00004 -0.00510 -0.00923 -0.01432 3.13992 D9 -3.13402 0.00008 0.00216 0.00264 0.00482 -3.12920 D10 0.00052 -0.00014 0.00191 0.00257 0.00444 0.00496 D11 0.00787 0.00017 0.00193 0.00557 0.00750 0.01537 D12 -3.14078 -0.00004 0.00168 0.00550 0.00712 -3.13366 D13 -3.13898 0.00012 -0.00004 -0.00162 -0.00171 -3.14069 D14 -0.01093 0.00021 0.00424 0.01375 0.01799 0.00706 D15 -0.00104 0.00011 0.00135 0.00117 0.00249 0.00146 D16 3.12702 0.00020 0.00563 0.01654 0.02218 -3.13398 D17 3.13897 -0.00008 0.00255 0.00411 0.00662 -3.13759 D18 0.01077 -0.00017 -0.00173 -0.01110 -0.01286 -0.00209 D19 -0.01049 0.00034 0.00247 0.00895 0.01137 0.00089 D20 -3.13868 0.00025 -0.00181 -0.00627 -0.00811 3.13639 D21 -0.00821 -0.00003 -0.00150 0.00069 -0.00084 -0.00905 D22 3.14042 0.00019 -0.00117 0.00076 -0.00047 3.13995 D23 3.14133 -0.00046 -0.00142 -0.00420 -0.00564 3.13568 D24 0.00677 -0.00024 -0.00109 -0.00413 -0.00527 0.00150 D25 -0.69960 0.00007 0.00286 -0.00766 -0.00481 -0.70441 D26 -2.72319 -0.00001 0.00442 -0.00699 -0.00257 -2.72577 D27 1.43400 -0.00022 0.00587 -0.00747 -0.00160 1.43240 D28 1.41829 0.00001 0.00082 -0.00918 -0.00835 1.40995 D29 -0.60530 -0.00007 0.00239 -0.00850 -0.00611 -0.61141 D30 -2.73129 -0.00027 0.00384 -0.00898 -0.00514 -2.73643 D31 -2.79604 0.00004 0.00229 -0.00921 -0.00691 -2.80295 D32 1.46355 -0.00004 0.00386 -0.00853 -0.00467 1.45888 D33 -0.66244 -0.00025 0.00531 -0.00901 -0.00370 -0.66614 D34 -1.67151 0.00012 -0.00387 0.00843 0.00454 -1.66697 D35 0.49503 -0.00014 -0.00336 0.00713 0.00377 0.49879 D36 2.59775 0.00025 -0.00394 0.00914 0.00520 2.60295 D37 2.49982 -0.00013 -0.00064 0.00854 0.00787 2.50768 D38 -1.61683 -0.00039 -0.00014 0.00724 0.00709 -1.60973 D39 0.48589 0.00000 -0.00071 0.00925 0.00853 0.49442 D40 0.53768 0.00015 -0.00225 0.01079 0.00853 0.54621 D41 2.70422 -0.00011 -0.00174 0.00949 0.00776 2.71198 D42 -1.47624 0.00028 -0.00232 0.01150 0.00919 -1.46705 D43 1.09333 -0.00040 -0.01307 -0.04189 -0.05496 1.03838 D44 -3.07685 -0.00011 -0.01488 -0.03961 -0.05447 -3.13132 D45 -1.13364 -0.00040 -0.01371 -0.04368 -0.05741 -1.19105 D46 2.72015 -0.00018 -0.00325 0.00321 -0.00004 2.72011 D47 0.66668 -0.00025 -0.00229 0.00201 -0.00027 0.66641 D48 -1.48846 -0.00001 -0.00028 0.00487 0.00460 -1.48385 D49 -1.53450 0.00012 -0.00605 0.00346 -0.00258 -1.53709 D50 2.69521 0.00006 -0.00509 0.00227 -0.00281 2.69240 D51 0.54007 0.00029 -0.00307 0.00513 0.00206 0.54214 D52 0.60398 0.00006 -0.00581 0.00459 -0.00123 0.60275 D53 -1.44949 -0.00000 -0.00485 0.00339 -0.00146 -1.45095 D54 2.67856 0.00023 -0.00284 0.00626 0.00341 2.68197 D55 2.70224 -0.00005 0.00097 -0.01940 -0.01841 2.68382 D56 0.55014 -0.00002 0.00112 -0.01996 -0.01886 0.53128 D57 -1.44941 -0.00021 0.00132 -0.02108 -0.01976 -1.46917 D58 2.86791 -0.00007 -0.00181 -0.02113 -0.02295 2.84497 D59 0.80306 0.00002 0.00047 -0.01919 -0.01873 0.78432 D60 -1.25279 -0.00006 -0.00148 -0.02003 -0.02153 -1.27432 D61 0.68409 -0.00014 0.00089 -0.02036 -0.01947 0.66462 D62 -1.38076 -0.00005 0.00317 -0.01841 -0.01525 -1.39602 D63 2.84657 -0.00013 0.00122 -0.01926 -0.01805 2.82853 D64 -1.38268 0.00003 0.00057 -0.01854 -0.01794 -1.40061 D65 2.83565 0.00012 0.00285 -0.01659 -0.01373 2.82193 D66 0.77980 0.00004 0.00090 -0.01744 -0.01652 0.76329 D67 -2.22060 -0.00034 0.00184 -0.00834 -0.00651 -2.22711 D68 -0.14916 0.00009 -0.00123 -0.00701 -0.00824 -0.15740 D69 1.99640 -0.00058 -0.00139 -0.01207 -0.01347 1.98293 D70 -0.01695 -0.00020 -0.00289 -0.02756 -0.03045 -0.04740 D71 3.11767 -0.00042 -0.00319 -0.02763 -0.03082 3.08684 D72 2.06219 -0.00015 -0.00312 -0.02562 -0.02874 2.03345 D73 -1.08637 -0.00037 -0.00341 -0.02569 -0.02911 -1.11548 D74 -2.09489 -0.00020 -0.00447 -0.02958 -0.03404 -2.12893 D75 1.03973 -0.00041 -0.00477 -0.02965 -0.03441 1.00532 D76 1.79332 0.00007 0.00485 0.00412 0.00899 1.80231 D77 -0.25348 -0.00010 0.00266 0.00179 0.00445 -0.24903 D78 -2.46709 0.00007 0.00485 0.00608 0.01094 -2.45615 D79 1.03363 -0.00003 -0.01031 -0.00940 -0.01973 1.01390 D80 3.09241 -0.00039 -0.00891 -0.01228 -0.02118 3.07123 D81 -1.11664 -0.00039 -0.00888 -0.01235 -0.02123 -1.13788 Item Value Threshold Converged? Maximum Force 0.001109 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.151135 0.010000 NO RMS Displacement 0.029025 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.486570 0.000000 3 H 7.783093 5.765048 0.000000 4 H 5.771967 4.233444 2.433847 0.000000 5 H 7.467738 5.363464 2.794305 3.856051 0.000000 6 H 4.455854 2.081468 3.882713 3.033161 3.442869 7 H 7.339550 5.871196 2.552994 2.500582 3.065632 8 H 8.588777 6.845889 2.745896 3.895780 2.395113 9 H 4.218071 4.768025 6.639861 4.459715 6.685269 10 H 8.068014 5.676572 2.347194 4.065824 2.487849 11 H 6.163707 4.006552 2.967452 2.786839 4.259544 12 H 6.599957 5.414034 4.296973 3.781093 3.150285 13 C 1.081438 2.130298 6.880186 4.816590 6.618947 14 C 2.125518 1.084200 5.700186 3.852057 5.399127 15 C 2.186572 3.431200 7.178463 4.944700 7.036104 16 C 3.930437 3.361154 4.847021 2.772682 4.824415 17 C 6.907230 4.784772 1.098558 2.172972 2.184423 18 C 5.623106 3.699586 2.203269 1.091865 3.306126 19 C 6.819889 4.833347 2.201925 2.805547 1.097426 20 C 4.592071 2.577568 3.348480 2.176072 3.102089 21 C 7.521489 5.876301 2.656928 3.123432 2.170397 22 N 3.374562 3.754453 6.188662 3.981891 6.149265 23 N 3.389311 2.080432 4.543948 2.680190 4.351463 24 O 2.704480 4.507820 8.322364 6.036264 8.201972 25 O 5.153569 4.389519 4.288687 2.466392 4.428562 26 O 5.492112 3.609104 3.306232 2.841203 2.049550 27 O 7.201032 4.836851 2.090138 3.291296 2.589891 28 O 5.661878 3.737413 2.955324 2.032793 4.416075 29 O 7.481301 6.111064 4.040232 4.077648 2.805135 6 7 8 9 10 6 H 0.000000 7 H 4.408103 0.000000 8 H 5.087230 1.776179 0.000000 9 H 5.283172 5.000658 6.564073 0.000000 10 H 3.629651 4.378748 3.954348 7.982198 0.000000 11 H 2.587912 4.718888 5.379172 6.631052 2.949984 12 H 4.339910 2.268965 2.806754 4.347954 5.313990 13 C 3.798793 6.290250 7.585139 3.304332 7.350711 14 C 2.449471 5.388234 6.551982 3.686945 6.015627 15 C 4.705616 6.123119 7.572167 2.071607 8.032958 16 C 3.343325 3.606629 5.080081 2.026777 5.984724 17 C 2.829478 2.664604 2.960745 6.167602 1.972613 18 C 2.158316 2.974543 3.981667 5.058162 3.218443 19 C 2.971888 2.175931 2.156612 5.759552 2.721137 20 C 1.096601 3.413051 4.310435 4.495720 3.726170 21 C 4.255343 1.099047 1.096810 5.528382 3.943938 22 N 4.383910 4.847815 6.360784 1.014135 7.317700 23 N 2.051237 4.008647 5.232311 3.240224 5.189617 24 O 5.912941 7.134084 8.622878 2.482773 9.247150 25 O 3.859623 2.579342 4.157712 2.465993 5.763176 26 O 2.068922 2.871326 3.361052 4.833657 3.589268 27 O 2.821302 4.068213 4.049464 7.221668 0.968741 28 O 2.550379 4.278100 5.238002 5.797680 3.569890 29 O 4.778812 2.077577 2.025279 5.243937 5.044938 11 12 13 14 15 11 H 0.000000 12 H 5.771423 0.000000 13 C 5.547103 5.590872 0.000000 14 C 4.342456 4.849630 1.349449 0.000000 15 C 6.319714 5.364070 1.454601 2.429673 0.000000 16 C 4.772896 3.155628 2.849034 2.420173 2.521138 17 C 2.434267 3.874098 6.040502 4.797202 6.473235 18 C 1.918300 3.982954 4.754199 3.586559 5.184837 19 C 3.719137 2.595352 5.902814 4.719432 6.214520 20 C 2.802683 3.428508 3.732235 2.466616 4.315357 21 C 4.865229 1.906188 6.508522 5.512888 6.480058 22 N 5.866905 4.188011 2.383607 2.672880 1.413670 23 N 3.827149 3.632156 2.408957 1.382281 2.847664 24 O 7.471409 6.309377 2.396052 3.576645 1.218616 25 O 4.950006 2.416358 4.072142 3.552229 3.619915 26 O 3.781749 2.379055 4.600741 3.443737 4.995631 27 O 2.051263 5.007603 6.485719 5.158723 7.185906 28 O 0.973422 5.368862 4.965685 3.851507 5.591113 29 O 5.945958 0.972424 6.475653 5.640898 6.302545 16 17 18 19 20 16 C 0.000000 17 C 4.236480 0.000000 18 C 3.151822 1.540461 0.000000 19 C 3.889115 1.532150 2.399969 0.000000 20 C 2.479418 2.378822 1.549119 2.348178 0.000000 21 C 3.998348 2.562573 3.248820 1.538268 3.383196 22 N 1.379707 5.593887 4.409381 5.249630 3.696658 23 N 1.402316 3.708373 2.553285 3.536681 1.468127 24 O 3.593544 7.657800 6.354310 7.376754 5.531292 25 O 1.223232 3.889003 3.096565 3.431830 2.809030 26 O 2.917336 2.381096 2.381672 1.447839 1.411012 27 O 5.218685 1.429908 2.352921 2.475336 2.925848 28 O 4.031181 2.476146 1.403680 3.663432 2.466595 29 O 4.004567 3.777480 4.237710 2.436017 3.910053 21 22 23 24 25 21 C 0.000000 22 N 5.282981 0.000000 23 N 4.181077 2.334694 0.000000 24 O 7.536131 2.287004 4.063183 0.000000 25 O 3.120987 2.283579 2.312909 4.568810 0.000000 26 O 2.445396 4.189965 2.361828 6.167767 2.858062 27 O 3.795812 6.520346 4.364283 8.397432 5.104579 28 O 4.605856 5.079016 3.239832 6.715600 4.213412 29 O 1.408521 5.106126 4.384340 7.264005 3.156904 26 27 28 29 26 O 0.000000 27 O 3.086113 0.000000 28 O 3.596357 2.633704 0.000000 29 O 2.734358 4.903068 5.639540 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.900866 -1.764945 -1.215524 2 1 0 1.447426 -2.097933 -1.445267 3 1 0 -3.350264 -0.376680 1.248287 4 1 0 -0.944620 -0.415461 1.615689 5 1 0 -3.173005 0.624223 -1.354579 6 1 0 -0.551373 -1.598026 -1.149626 7 1 0 -2.026224 1.806072 1.231195 8 1 0 -3.533389 2.225197 0.390005 9 1 0 2.969634 1.652281 1.075216 10 1 0 -4.142595 -1.547730 -0.625258 11 1 0 -1.856913 -2.877704 0.682116 12 1 0 -0.928890 2.683696 -0.550331 13 6 0 3.192565 -1.088397 -0.757157 14 6 0 1.861099 -1.269150 -0.881811 15 6 0 3.706637 0.041517 0.001055 16 6 0 1.307831 0.686362 0.432382 17 6 0 -2.721245 -0.621971 0.381686 18 6 0 -1.299905 -1.045709 0.797930 19 6 0 -2.461737 0.589589 -0.519569 20 6 0 -0.512093 -0.718937 -0.495261 21 6 0 -2.488642 1.926165 0.241422 22 7 0 2.674381 0.846066 0.535483 23 7 0 0.916786 -0.435520 -0.312571 24 8 0 4.875437 0.325666 0.196482 25 8 0 0.514332 1.459010 0.951682 26 8 0 -1.153492 0.380806 -1.103643 27 8 0 -3.244679 -1.750457 -0.323420 28 8 0 -1.186253 -2.388560 1.190549 29 8 0 -1.862331 2.950582 -0.494945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8424305 0.3204264 0.2602930 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1327.3023685601 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.013796614 A.U. after 13 cycles Convg = 0.2990D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001232509 RMS 0.000329233 Step number 23 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00344 0.00479 0.00518 0.00733 Eigenvalues --- 0.00964 0.01438 0.02147 0.02341 0.02588 Eigenvalues --- 0.02661 0.02693 0.02745 0.02844 0.03006 Eigenvalues --- 0.03336 0.03789 0.04210 0.04755 0.04915 Eigenvalues --- 0.05297 0.05473 0.05813 0.05984 0.06220 Eigenvalues --- 0.06488 0.06981 0.07147 0.08320 0.08740 Eigenvalues --- 0.11495 0.11797 0.13175 0.14140 0.15415 Eigenvalues --- 0.15961 0.16041 0.16091 0.16254 0.16447 Eigenvalues --- 0.17759 0.20630 0.21258 0.22073 0.22407 Eigenvalues --- 0.22909 0.23396 0.24738 0.24993 0.25621 Eigenvalues --- 0.26439 0.27982 0.28748 0.30241 0.33890 Eigenvalues --- 0.33996 0.34261 0.34434 0.34615 0.35075 Eigenvalues --- 0.36387 0.37428 0.39055 0.40981 0.41943 Eigenvalues --- 0.42826 0.47174 0.48365 0.49349 0.50874 Eigenvalues --- 0.51378 0.51491 0.51618 0.54475 0.55794 Eigenvalues --- 0.58908 0.60835 0.61337 0.66019 0.94639 Eigenvalues --- 1.009851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.063 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.05158 -0.68498 -0.43923 0.04324 -0.07508 DIIS coeff's: 0.10446 Cosine: 0.606 > 0.500 Length: 1.378 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.10931656 RMS(Int)= 0.00433619 Iteration 2 RMS(Cart)= 0.00643321 RMS(Int)= 0.00013567 Iteration 3 RMS(Cart)= 0.00003038 RMS(Int)= 0.00013440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013440 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04362 0.00012 0.00052 0.00084 0.00136 2.04499 R2 2.04884 0.00005 0.00042 0.00058 0.00100 2.04985 R3 2.07597 -0.00011 0.00090 -0.00001 0.00089 2.07687 R4 2.06333 -0.00041 0.00200 0.00182 0.00382 2.06715 R5 2.07383 -0.00024 -0.00027 -0.00133 -0.00160 2.07223 R6 2.07227 0.00046 -0.00136 0.00109 -0.00027 2.07200 R7 2.07690 -0.00014 0.00124 0.00159 0.00283 2.07973 R8 2.07267 -0.00009 0.00108 0.00006 0.00113 2.07381 R9 1.91644 0.00022 0.00046 0.00091 0.00137 1.91781 R10 1.83066 0.00008 0.00020 0.00006 0.00026 1.83092 R11 1.83950 0.00075 -0.00291 0.00043 -0.00248 1.83702 R12 1.83761 0.00017 -0.00055 0.00093 0.00037 1.83799 R13 2.55009 0.00008 -0.00011 0.00030 0.00014 2.55022 R14 2.74880 -0.00023 0.00108 0.00067 0.00170 2.75049 R15 2.61213 0.00007 0.00110 0.00068 0.00177 2.61390 R16 2.67145 0.00017 -0.00185 -0.00087 -0.00271 2.66874 R17 2.30285 0.00027 0.00018 0.00056 0.00073 2.30359 R18 2.60727 0.00007 0.00084 0.00134 0.00223 2.60950 R19 2.64999 -0.00029 -0.00093 -0.00218 -0.00307 2.64693 R20 2.31157 0.00080 0.00037 0.00101 0.00138 2.31296 R21 2.91105 0.00000 -0.00240 -0.00406 -0.00646 2.90459 R22 2.89534 0.00022 0.00096 0.00158 0.00243 2.89778 R23 2.70214 -0.00002 -0.00252 -0.00157 -0.00409 2.69805 R24 2.92741 0.00017 -0.00080 -0.00240 -0.00307 2.92434 R25 2.65257 0.00014 -0.00231 -0.00041 -0.00272 2.64985 R26 2.90690 0.00060 0.00285 0.00527 0.00812 2.91502 R27 2.73602 0.00048 -0.00428 -0.00091 -0.00527 2.73075 R28 2.77436 0.00042 0.00539 0.00325 0.00863 2.78299 R29 2.66643 -0.00123 -0.00097 -0.00482 -0.00573 2.66070 R30 2.66172 -0.00032 -0.00430 -0.00541 -0.00971 2.65201 A1 2.12150 -0.00006 0.00067 -0.00013 0.00068 2.12218 A2 2.06624 0.00016 -0.00079 0.00051 -0.00014 2.06610 A3 2.09543 -0.00010 0.00014 -0.00037 -0.00053 2.09490 A4 2.12570 -0.00009 0.00068 0.00063 0.00143 2.12713 A5 1.99805 -0.00008 -0.00080 -0.00077 -0.00144 1.99660 A6 2.15944 0.00018 0.00011 0.00013 -0.00003 2.15941 A7 1.96176 0.00007 -0.00116 -0.00048 -0.00188 1.95988 A8 2.21891 -0.00000 0.00045 0.00016 0.00073 2.21964 A9 2.10252 -0.00007 0.00072 0.00032 0.00115 2.10366 A10 1.99160 0.00019 -0.00114 -0.00035 -0.00160 1.99001 A11 2.13846 -0.00080 0.00040 -0.00126 -0.00082 2.13764 A12 2.15311 0.00060 0.00076 0.00161 0.00241 2.15553 A13 1.95689 0.00038 -0.00345 0.00230 -0.00110 1.95579 A14 1.96540 -0.00012 -0.00204 -0.00199 -0.00401 1.96139 A15 1.93436 -0.00006 0.00236 0.00168 0.00400 1.93836 A16 1.79280 -0.00004 -0.00433 -0.00688 -0.01152 1.78127 A17 1.82752 -0.00018 0.00333 -0.00015 0.00326 1.83078 A18 1.97796 0.00003 0.00391 0.00469 0.00863 1.98659 A19 1.92179 0.00044 -0.00644 0.00083 -0.00557 1.91621 A20 1.91557 -0.00002 -0.00378 -0.00308 -0.00685 1.90872 A21 1.89270 -0.00045 0.00692 0.00091 0.00780 1.90050 A22 1.75752 -0.00010 0.00262 -0.00011 0.00235 1.75987 A23 1.99702 -0.00029 0.00408 0.00072 0.00484 2.00186 A24 1.97591 0.00047 -0.00446 0.00048 -0.00390 1.97201 A25 1.94202 0.00075 -0.00479 0.00647 0.00176 1.94378 A26 1.91522 -0.00026 0.00680 0.00532 0.01191 1.92713 A27 1.85797 -0.00034 0.00157 -0.00333 -0.00180 1.85616 A28 1.97481 -0.00077 -0.00782 -0.01531 -0.02291 1.95190 A29 1.85075 -0.00032 0.00005 -0.00275 -0.00289 1.84786 A30 1.91843 0.00098 0.00468 0.01020 0.01482 1.93324 A31 1.88685 -0.00001 0.00429 0.00306 0.00735 1.89420 A32 1.83783 -0.00018 0.00009 -0.00075 -0.00065 1.83718 A33 1.92969 -0.00024 0.00424 0.00208 0.00634 1.93603 A34 2.01729 0.00008 -0.00613 -0.00576 -0.01184 2.00544 A35 1.86834 0.00018 0.00016 -0.00104 -0.00109 1.86725 A36 1.92368 0.00014 -0.00203 0.00274 0.00069 1.92437 A37 1.88448 0.00005 -0.00247 -0.00331 -0.00586 1.87862 A38 1.92114 0.00009 -0.00250 0.00078 -0.00175 1.91939 A39 1.94250 -0.00060 0.00001 -0.00429 -0.00427 1.93822 A40 1.89713 -0.00030 -0.00371 -0.00712 -0.01090 1.88623 A41 1.87139 -0.00018 0.00461 0.00295 0.00759 1.87898 A42 1.94500 0.00090 0.00395 0.01047 0.01442 1.95942 A43 2.02756 0.00002 0.00038 0.00024 0.00029 2.02785 A44 2.00441 0.00014 -0.00260 -0.00102 -0.00393 2.00048 A45 2.25120 -0.00016 0.00199 0.00065 0.00210 2.25329 A46 2.10685 -0.00018 -0.00034 0.00022 0.00020 2.10705 A47 2.09119 -0.00083 -0.00142 -0.00127 -0.00214 2.08906 A48 2.08512 0.00101 0.00025 0.00103 0.00184 2.08697 A49 1.92751 0.00024 0.00057 -0.00046 -0.00043 1.92708 A50 1.90476 0.00018 -0.00227 -0.00047 -0.00274 1.90202 A51 1.85339 -0.00114 0.00308 -0.00251 0.00057 1.85396 A52 1.83071 -0.00015 -0.00112 -0.00452 -0.00565 1.82507 D1 -0.00009 0.00005 0.00181 0.00159 0.00339 0.00330 D2 3.13832 0.00004 -0.00155 -0.00266 -0.00416 3.13416 D3 3.13509 0.00003 0.00492 0.00230 0.00718 -3.14092 D4 -0.00969 0.00002 0.00155 -0.00196 -0.00037 -0.01006 D5 3.13431 -0.00012 -0.01948 -0.01307 -0.03248 3.10182 D6 -0.00789 0.00013 -0.02137 -0.01466 -0.03605 -0.04394 D7 -0.00107 -0.00010 -0.02249 -0.01374 -0.03616 -0.03723 D8 3.13992 0.00015 -0.02439 -0.01534 -0.03973 3.10019 D9 -3.12920 0.00003 0.01214 0.00650 0.01872 -3.11048 D10 0.00496 -0.00008 0.00553 0.00436 0.00975 0.01470 D11 0.01537 0.00004 0.01528 0.01047 0.02575 0.04112 D12 -3.13366 -0.00007 0.00867 0.00833 0.01678 -3.11688 D13 -3.14069 0.00014 0.00036 -0.00089 -0.00069 -3.14138 D14 0.00706 0.00014 0.03203 0.02493 0.05695 0.06401 D15 0.00146 -0.00009 0.00211 0.00059 0.00261 0.00407 D16 -3.13398 -0.00010 0.03378 0.02640 0.06026 -3.07372 D17 -3.13759 -0.00009 0.01419 0.00792 0.02199 -3.11560 D18 -0.00209 -0.00008 -0.01721 -0.01761 -0.03490 -0.03699 D19 0.00089 0.00006 0.01874 0.01160 0.03018 0.03107 D20 3.13639 0.00006 -0.01266 -0.01393 -0.02670 3.10969 D21 -0.00905 -0.00001 -0.00794 -0.00142 -0.00945 -0.01850 D22 3.13995 0.00011 -0.00100 0.00072 -0.00047 3.13948 D23 3.13568 -0.00015 -0.01252 -0.00513 -0.01773 3.11795 D24 0.00150 -0.00003 -0.00558 -0.00299 -0.00875 -0.00725 D25 -0.70441 0.00008 -0.00146 -0.01334 -0.01480 -0.71921 D26 -2.72577 -0.00001 0.00401 -0.01012 -0.00607 -2.73183 D27 1.43240 -0.00038 0.00565 -0.01099 -0.00534 1.42705 D28 1.40995 0.00011 -0.00837 -0.01875 -0.02706 1.38289 D29 -0.61141 0.00001 -0.00290 -0.01552 -0.01833 -0.62974 D30 -2.73643 -0.00035 -0.00126 -0.01639 -0.01761 -2.75404 D31 -2.80295 0.00006 -0.00455 -0.01651 -0.02107 -2.82402 D32 1.45888 -0.00003 0.00091 -0.01329 -0.01234 1.44654 D33 -0.66614 -0.00040 0.00256 -0.01416 -0.01162 -0.67776 D34 -1.66697 0.00015 0.00604 0.01750 0.02344 -1.64353 D35 0.49879 -0.00019 0.00531 0.01797 0.02327 0.52206 D36 2.60295 0.00036 0.00654 0.01975 0.02633 2.62928 D37 2.50768 -0.00022 0.01395 0.02002 0.03378 2.54147 D38 -1.60973 -0.00056 0.01322 0.02049 0.03361 -1.57612 D39 0.49442 -0.00001 0.01444 0.02228 0.03667 0.53109 D40 0.54621 -0.00000 0.01084 0.02207 0.03285 0.57906 D41 2.71198 -0.00035 0.01012 0.02254 0.03268 2.74466 D42 -1.46705 0.00021 0.01134 0.02433 0.03574 -1.43131 D43 1.03838 -0.00037 -0.08910 -0.08476 -0.17385 0.86453 D44 -3.13132 -0.00005 -0.08996 -0.08120 -0.17103 2.98084 D45 -1.19105 -0.00018 -0.09146 -0.08729 -0.17889 -1.36994 D46 2.72011 -0.00018 -0.00906 0.00124 -0.00780 2.71231 D47 0.66641 0.00001 -0.00846 0.00359 -0.00482 0.66159 D48 -1.48385 -0.00037 -0.00173 0.00475 0.00306 -1.48079 D49 -1.53709 0.00026 -0.01652 0.00093 -0.01557 -1.55266 D50 2.69240 0.00045 -0.01591 0.00328 -0.01259 2.67981 D51 0.54214 0.00007 -0.00919 0.00445 -0.00471 0.53742 D52 0.60275 0.00009 -0.01218 0.00196 -0.01025 0.59250 D53 -1.45095 0.00027 -0.01158 0.00431 -0.00727 -1.45822 D54 2.68197 -0.00010 -0.00486 0.00548 0.00061 2.68258 D55 2.68382 0.00001 -0.01785 -0.03015 -0.04794 2.63589 D56 0.53128 -0.00002 -0.01754 -0.03243 -0.05008 0.48120 D57 -1.46917 -0.00003 -0.02061 -0.03311 -0.05369 -1.52285 D58 2.84497 -0.00007 -0.02715 -0.10679 -0.13403 2.71094 D59 0.78432 -0.00001 -0.02044 -0.09900 -0.11960 0.66473 D60 -1.27432 -0.00014 -0.02611 -0.10437 -0.13057 -1.40489 D61 0.66462 -0.00029 -0.02037 -0.10812 -0.12859 0.53604 D62 -1.39602 -0.00023 -0.01366 -0.10033 -0.11415 -1.51017 D63 2.82853 -0.00036 -0.01933 -0.10569 -0.12513 2.70340 D64 -1.40061 -0.00007 -0.01864 -0.10176 -0.12014 -1.52076 D65 2.82193 -0.00000 -0.01192 -0.09397 -0.10571 2.71622 D66 0.76329 -0.00014 -0.01759 -0.09933 -0.11668 0.64660 D67 -2.22711 -0.00054 -0.01728 -0.02602 -0.04338 -2.27049 D68 -0.15740 0.00001 -0.02200 -0.02156 -0.04365 -0.20105 D69 1.98293 -0.00056 -0.02873 -0.03591 -0.06469 1.91824 D70 -0.04740 -0.00019 -0.02982 -0.06503 -0.09486 -0.14226 D71 3.08684 -0.00031 -0.03658 -0.06715 -0.10374 2.98311 D72 2.03345 -0.00029 -0.02795 -0.06508 -0.09298 1.94047 D73 -1.11548 -0.00041 -0.03471 -0.06719 -0.10186 -1.21734 D74 -2.12893 0.00012 -0.03385 -0.06849 -0.10238 -2.23130 D75 1.00532 -0.00000 -0.04061 -0.07060 -0.11125 0.89407 D76 1.80231 -0.00006 0.02774 0.01573 0.04348 1.84579 D77 -0.24903 -0.00002 0.02027 0.01155 0.03182 -0.21721 D78 -2.45615 -0.00034 0.02917 0.01768 0.04688 -2.40927 D79 1.01390 -0.00015 -0.03891 -0.03324 -0.07216 0.94174 D80 3.07123 -0.00053 -0.03916 -0.03785 -0.07706 2.99417 D81 -1.13788 -0.00049 -0.03859 -0.03872 -0.07725 -1.21513 Item Value Threshold Converged? Maximum Force 0.001233 0.002500 YES RMS Force 0.000329 0.001667 YES Maximum Displacement 0.547858 0.010000 NO RMS Displacement 0.109483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.489246 0.000000 3 H 7.734064 5.720726 0.000000 4 H 5.683539 4.145557 2.429532 0.000000 5 H 7.533489 5.448275 2.784929 3.829983 0.000000 6 H 4.463742 2.088812 3.893800 3.032865 3.486166 7 H 7.346505 5.874649 2.443680 2.410074 3.058195 8 H 8.568258 6.853485 2.793841 3.873020 2.364208 9 H 4.218191 4.766619 6.651379 4.498946 6.606524 10 H 8.119636 5.734285 2.289455 4.045083 2.622280 11 H 6.116439 3.945479 2.938457 2.783059 4.288418 12 H 6.499420 5.382024 4.216753 3.514185 3.290839 13 C 1.082160 2.131644 6.841530 4.745132 6.660151 14 C 2.126588 1.084732 5.667449 3.784282 5.447216 15 C 2.187880 3.432833 7.151332 4.901780 7.036449 16 C 3.931774 3.360096 4.864152 2.822373 4.758442 17 C 6.881326 4.760137 1.099030 2.167410 2.186183 18 C 5.562324 3.628885 2.199817 1.093888 3.304073 19 C 6.837389 4.865105 2.200595 2.773915 1.096578 20 C 4.596261 2.577384 3.347853 2.171115 3.110633 21 C 7.493956 5.872479 2.634252 3.034574 2.182234 22 N 3.373136 3.752460 6.193593 4.002260 6.098278 23 N 3.391174 2.080734 4.534988 2.660132 4.350992 24 O 2.706845 4.510229 8.284170 5.980288 8.204744 25 O 5.155578 4.390164 4.347600 2.609714 4.298702 26 O 5.544275 3.667452 3.306992 2.831548 2.045193 27 O 7.186223 4.819198 2.091419 3.291586 2.610503 28 O 5.553431 3.608689 2.952716 2.038651 4.428540 29 O 7.375152 6.063914 4.005312 3.885557 2.887589 6 7 8 9 10 6 H 0.000000 7 H 4.423570 0.000000 8 H 5.100728 1.774083 0.000000 9 H 5.280573 5.034204 6.446791 0.000000 10 H 3.708041 4.330034 4.039642 8.013537 0.000000 11 H 2.626884 4.623502 5.394695 6.695215 2.902526 12 H 4.318085 2.231283 2.801967 3.949349 5.437234 13 C 3.804776 6.300503 7.551513 3.303746 7.399518 14 C 2.455996 5.398506 6.533199 3.685223 6.068970 15 C 4.709821 6.139163 7.506167 2.071075 8.074105 16 C 3.341157 3.642001 4.990542 2.025929 6.023300 17 C 2.841904 2.599752 2.992256 6.170040 1.968979 18 C 2.162271 2.912028 3.983965 5.092452 3.209891 19 C 2.990467 2.179552 2.152703 5.696374 2.806142 20 C 1.096457 3.428120 4.300899 4.498711 3.775799 21 C 4.255531 1.100544 1.097411 5.409503 4.005161 22 N 4.382685 4.879549 6.268947 1.014861 7.356594 23 N 2.054558 4.026493 5.192312 3.237744 5.238068 24 O 5.917901 7.145284 8.549873 2.483280 9.282907 25 O 3.857348 2.642286 4.027323 2.463534 5.797550 26 O 2.070609 2.943588 3.349608 4.793521 3.664147 27 O 2.829619 4.007153 4.088610 7.224840 0.968879 28 O 2.547882 4.192024 5.251330 5.857352 3.536140 29 O 4.735927 2.071297 2.026839 4.900700 5.171777 11 12 13 14 15 11 H 0.000000 12 H 5.665224 0.000000 13 C 5.522210 5.451431 0.000000 14 C 4.318819 4.744646 1.349520 0.000000 15 C 6.324226 5.134617 1.455498 2.430150 0.000000 16 C 4.838399 2.797650 2.849694 2.419711 2.522162 17 C 2.423773 3.825648 6.019099 4.779004 6.457161 18 C 1.916501 3.822357 4.707668 3.539227 5.162841 19 C 3.724302 2.640517 5.907122 4.730097 6.195086 20 C 2.821957 3.347024 3.736105 2.469883 4.320091 21 C 4.827428 1.897932 6.467864 5.484273 6.410179 22 N 5.919395 3.853675 2.381673 2.670549 1.412238 23 N 3.849485 3.456371 2.409834 1.383219 2.848024 24 O 7.462493 6.077560 2.397642 3.577496 1.219005 25 O 5.057724 1.851954 4.073488 3.553457 3.620405 26 O 3.791145 2.444625 4.638597 3.483424 5.010262 27 O 2.059930 5.011874 6.473745 5.147725 7.178119 28 O 0.972109 5.196987 4.887119 3.771584 5.558587 29 O 5.874208 0.972620 6.337484 5.531820 6.091221 16 17 18 19 20 16 C 0.000000 17 C 4.243635 0.000000 18 C 3.193474 1.537043 0.000000 19 C 3.832298 1.533437 2.387214 0.000000 20 C 2.483340 2.377255 1.547494 2.343049 0.000000 21 C 3.895980 2.547659 3.198336 1.542564 3.359073 22 N 1.380886 5.594569 4.431924 5.202556 3.700885 23 N 1.400693 3.702490 2.546151 3.520150 1.472696 24 O 3.594464 7.635106 6.322852 7.357141 5.535504 25 O 1.223964 3.918823 3.192733 3.337640 2.815209 26 O 2.871234 2.377361 2.377004 1.445050 1.407982 27 O 5.223216 1.427745 2.351427 2.481640 2.917484 28 O 4.092657 2.475871 1.402241 3.657751 2.460877 29 O 3.707381 3.749020 4.119030 2.447353 3.819566 21 22 23 24 25 21 C 0.000000 22 N 5.185737 0.000000 23 N 4.128526 2.333104 0.000000 24 O 7.462363 2.286805 4.063245 0.000000 25 O 2.968963 2.284747 2.313577 4.568540 0.000000 26 O 2.459342 4.164166 2.363721 6.188335 2.764307 27 O 3.795916 6.522775 4.360589 8.385027 5.121933 28 O 4.556045 5.117670 3.230457 6.668241 4.342210 29 O 1.403381 4.816464 4.219689 7.048581 2.725223 26 27 28 29 26 O 0.000000 27 O 3.067583 0.000000 28 O 3.588662 2.643519 0.000000 29 O 2.720691 4.914534 5.521062 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.872309 -1.934026 -0.983685 2 1 0 1.417179 -2.232607 -1.265687 3 1 0 -3.357642 -0.328650 1.244840 4 1 0 -0.952621 -0.377837 1.585545 5 1 0 -3.180510 0.689593 -1.341207 6 1 0 -0.577186 -1.621549 -1.154984 7 1 0 -2.062503 1.742767 1.303305 8 1 0 -3.445764 2.317444 0.352670 9 1 0 2.953581 1.738641 0.876583 10 1 0 -4.223073 -1.557857 -0.481915 11 1 0 -1.925465 -2.844146 0.739196 12 1 0 -0.727486 2.601148 -0.264985 13 6 0 3.166301 -1.197284 -0.623362 14 6 0 1.835404 -1.358678 -0.777856 15 6 0 3.683932 -0.008761 0.038414 16 6 0 1.289627 0.743424 0.289054 17 6 0 -2.738193 -0.589861 0.375404 18 6 0 -1.322367 -1.025598 0.785368 19 6 0 -2.453557 0.619651 -0.523203 20 6 0 -0.539060 -0.731102 -0.516338 21 6 0 -2.419336 1.935976 0.280301 22 7 0 2.657665 0.887550 0.409655 23 7 0 0.894277 -0.450485 -0.327567 24 8 0 4.850028 0.249796 0.282017 25 8 0 0.501894 1.592688 0.684419 26 8 0 -1.171929 0.361743 -1.138899 27 8 0 -3.279936 -1.711695 -0.322062 28 8 0 -1.216861 -2.361716 1.197604 29 8 0 -1.642061 2.921812 -0.346953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8527776 0.3279769 0.2620526 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1333.7629657622 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.012739390 A.U. after 13 cycles Convg = 0.9579D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013859842 RMS 0.002598390 Step number 24 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.21D+00 RLast= 5.97D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00300 0.00444 0.00500 0.00676 0.00921 Eigenvalues --- 0.00957 0.01707 0.02148 0.02353 0.02591 Eigenvalues --- 0.02659 0.02701 0.02744 0.02847 0.03011 Eigenvalues --- 0.03350 0.03836 0.04310 0.04649 0.05311 Eigenvalues --- 0.05338 0.05599 0.05843 0.06028 0.06282 Eigenvalues --- 0.06465 0.06989 0.07258 0.08295 0.08788 Eigenvalues --- 0.11491 0.11828 0.13146 0.14272 0.15683 Eigenvalues --- 0.15952 0.16068 0.16093 0.16256 0.16448 Eigenvalues --- 0.17700 0.20728 0.21340 0.22166 0.22454 Eigenvalues --- 0.23000 0.23493 0.24791 0.25009 0.25682 Eigenvalues --- 0.26463 0.28137 0.28697 0.30242 0.33866 Eigenvalues --- 0.34252 0.34434 0.34538 0.34615 0.35240 Eigenvalues --- 0.36506 0.37490 0.39565 0.40934 0.42081 Eigenvalues --- 0.42903 0.47196 0.48367 0.49530 0.50955 Eigenvalues --- 0.51405 0.51598 0.51704 0.54661 0.55978 Eigenvalues --- 0.60411 0.60829 0.61554 0.74003 0.94636 Eigenvalues --- 1.009791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.925 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07490603 RMS(Int)= 0.00187624 Iteration 2 RMS(Cart)= 0.00288500 RMS(Int)= 0.00003622 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00003606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003606 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04499 -0.00039 0.00000 -0.00071 -0.00071 2.04428 R2 2.04985 -0.00039 0.00000 -0.00068 -0.00068 2.04917 R3 2.07687 -0.00056 0.00000 -0.00092 -0.00092 2.07595 R4 2.06715 -0.00084 0.00000 -0.00269 -0.00269 2.06446 R5 2.07223 -0.00042 0.00000 0.00051 0.00051 2.07274 R6 2.07200 0.00056 0.00000 0.00088 0.00088 2.07288 R7 2.07973 0.00039 0.00000 0.00053 0.00053 2.08025 R8 2.07381 -0.00008 0.00000 -0.00125 -0.00125 2.07255 R9 1.91781 -0.00017 0.00000 -0.00055 -0.00055 1.91726 R10 1.83092 -0.00026 0.00000 -0.00014 -0.00014 1.83077 R11 1.83702 0.00229 0.00000 0.00264 0.00264 1.83966 R12 1.83799 0.00123 0.00000 0.00014 0.00014 1.83813 R13 2.55022 -0.00034 0.00000 -0.00006 -0.00007 2.55015 R14 2.75049 -0.00217 0.00000 -0.00166 -0.00167 2.74883 R15 2.61390 0.00022 0.00000 -0.00032 -0.00032 2.61358 R16 2.66874 0.00045 0.00000 0.00103 0.00103 2.66978 R17 2.30359 -0.00072 0.00000 -0.00028 -0.00028 2.30330 R18 2.60950 -0.00184 0.00000 -0.00101 -0.00100 2.60849 R19 2.64693 0.00050 0.00000 0.00092 0.00093 2.64785 R20 2.31296 -0.00037 0.00000 -0.00027 -0.00027 2.31269 R21 2.90459 0.00162 0.00000 0.00151 0.00151 2.90610 R22 2.89778 0.00021 0.00000 -0.00002 -0.00007 2.89771 R23 2.69805 0.00151 0.00000 0.00341 0.00341 2.70145 R24 2.92434 0.00124 0.00000 0.00078 0.00083 2.92517 R25 2.64985 0.00064 0.00000 0.00135 0.00135 2.65120 R26 2.91502 0.00353 0.00000 -0.00191 -0.00191 2.91311 R27 2.73075 0.00438 0.00000 0.00438 0.00436 2.73510 R28 2.78299 0.00559 0.00000 -0.00401 -0.00401 2.77899 R29 2.66070 0.00294 0.00000 0.00346 0.00349 2.66419 R30 2.65201 -0.00075 0.00000 0.00411 0.00411 2.65612 A1 2.12218 -0.00005 0.00000 -0.00103 -0.00100 2.12118 A2 2.06610 0.00029 0.00000 0.00115 0.00117 2.06727 A3 2.09490 -0.00024 0.00000 -0.00012 -0.00018 2.09472 A4 2.12713 -0.00119 0.00000 -0.00216 -0.00214 2.12498 A5 1.99660 -0.00119 0.00000 0.00073 0.00075 1.99735 A6 2.15941 0.00238 0.00000 0.00145 0.00141 2.16082 A7 1.95988 -0.00050 0.00000 0.00138 0.00133 1.96121 A8 2.21964 0.00051 0.00000 -0.00077 -0.00074 2.21889 A9 2.10366 -0.00002 0.00000 -0.00060 -0.00058 2.10309 A10 1.99001 0.00192 0.00000 0.00234 0.00232 1.99232 A11 2.13764 -0.00649 0.00000 -0.00331 -0.00330 2.13434 A12 2.15553 0.00458 0.00000 0.00099 0.00100 2.15652 A13 1.95579 0.00097 0.00000 0.00326 0.00329 1.95908 A14 1.96139 -0.00135 0.00000 0.00138 0.00137 1.96276 A15 1.93836 0.00061 0.00000 -0.00603 -0.00606 1.93230 A16 1.78127 0.00399 0.00000 0.00883 0.00871 1.78999 A17 1.83078 -0.00332 0.00000 -0.00084 -0.00080 1.82998 A18 1.98659 -0.00074 0.00000 -0.00528 -0.00527 1.98132 A19 1.91621 0.00238 0.00000 0.00443 0.00445 1.92066 A20 1.90872 0.00038 0.00000 0.00037 0.00037 1.90909 A21 1.90050 -0.00100 0.00000 -0.00472 -0.00473 1.89577 A22 1.75987 -0.00068 0.00000 -0.00097 -0.00103 1.75884 A23 2.00186 -0.00205 0.00000 -0.00254 -0.00253 1.99933 A24 1.97201 0.00119 0.00000 0.00405 0.00409 1.97610 A25 1.94378 0.00005 0.00000 -0.00274 -0.00270 1.94108 A26 1.92713 -0.00448 0.00000 -0.01265 -0.01267 1.91446 A27 1.85616 0.00128 0.00000 0.00435 0.00436 1.86052 A28 1.95190 0.00346 0.00000 0.01337 0.01346 1.96537 A29 1.84786 -0.00402 0.00000 0.00154 0.00141 1.84927 A30 1.93324 0.00375 0.00000 -0.00376 -0.00379 1.92946 A31 1.89420 0.00183 0.00000 -0.00154 -0.00153 1.89267 A32 1.83718 -0.00367 0.00000 -0.00241 -0.00241 1.83477 A33 1.93603 -0.00363 0.00000 -0.00862 -0.00860 1.92743 A34 2.00544 -0.00179 0.00000 0.00348 0.00347 2.00891 A35 1.86725 -0.00119 0.00000 0.00151 0.00143 1.86868 A36 1.92437 0.00819 0.00000 0.00681 0.00681 1.93118 A37 1.87862 -0.00020 0.00000 0.00115 0.00116 1.87978 A38 1.91939 -0.00048 0.00000 0.00284 0.00282 1.92221 A39 1.93822 0.00124 0.00000 0.00749 0.00749 1.94571 A40 1.88623 -0.00042 0.00000 0.00195 0.00192 1.88815 A41 1.87898 -0.00295 0.00000 -0.01199 -0.01199 1.86698 A42 1.95942 0.00260 0.00000 -0.00181 -0.00182 1.95760 A43 2.02785 -0.00043 0.00000 -0.00002 -0.00014 2.02772 A44 2.00048 0.00034 0.00000 0.00297 0.00286 2.00334 A45 2.25329 0.00010 0.00000 -0.00141 -0.00157 2.25173 A46 2.10705 -0.00360 0.00000 -0.00205 -0.00208 2.10497 A47 2.08906 -0.01025 0.00000 -0.00311 -0.00310 2.08596 A48 2.08697 0.01386 0.00000 0.00518 0.00519 2.09215 A49 1.92708 0.00277 0.00000 0.00013 -0.00006 1.92702 A50 1.90202 0.00064 0.00000 0.00240 0.00240 1.90441 A51 1.85396 -0.00239 0.00000 -0.00347 -0.00347 1.85049 A52 1.82507 0.00067 0.00000 0.00414 0.00414 1.82921 D1 0.00330 -0.00001 0.00000 0.00064 0.00064 0.00395 D2 3.13416 0.00051 0.00000 0.00300 0.00301 3.13718 D3 -3.14092 0.00007 0.00000 -0.00272 -0.00272 3.13955 D4 -0.01006 0.00058 0.00000 -0.00036 -0.00035 -0.01040 D5 3.10182 0.00039 0.00000 0.01617 0.01619 3.11801 D6 -0.04394 0.00042 0.00000 0.01995 0.01995 -0.02399 D7 -0.03723 0.00031 0.00000 0.01943 0.01945 -0.01778 D8 3.10019 0.00034 0.00000 0.02321 0.02321 3.12341 D9 -3.11048 -0.00080 0.00000 -0.01150 -0.01149 -3.12197 D10 0.01470 0.00055 0.00000 -0.01038 -0.01038 0.00433 D11 0.04112 -0.00128 0.00000 -0.01369 -0.01369 0.02743 D12 -3.11688 0.00007 0.00000 -0.01256 -0.01257 -3.12945 D13 -3.14138 -0.00070 0.00000 0.00191 0.00188 -3.13950 D14 0.06401 -0.00072 0.00000 -0.02971 -0.02970 0.03431 D15 0.00407 -0.00073 0.00000 -0.00159 -0.00160 0.00247 D16 -3.07372 -0.00075 0.00000 -0.03320 -0.03318 -3.10691 D17 -3.11560 0.00016 0.00000 -0.01360 -0.01362 -3.12922 D18 -0.03699 0.00016 0.00000 0.01752 0.01751 -0.01948 D19 0.03107 -0.00216 0.00000 -0.01847 -0.01849 0.01258 D20 3.10969 -0.00216 0.00000 0.01265 0.01265 3.12233 D21 -0.01850 0.00089 0.00000 0.00579 0.00577 -0.01273 D22 3.13948 -0.00023 0.00000 0.00474 0.00472 -3.13898 D23 3.11795 0.00320 0.00000 0.01070 0.01069 3.12864 D24 -0.00725 0.00207 0.00000 0.00965 0.00964 0.00240 D25 -0.71921 -0.00026 0.00000 0.00681 0.00681 -0.71240 D26 -2.73183 -0.00126 0.00000 0.00518 0.00519 -2.72664 D27 1.42705 -0.00121 0.00000 0.00220 0.00220 1.42925 D28 1.38289 0.00099 0.00000 0.01529 0.01532 1.39820 D29 -0.62974 -0.00001 0.00000 0.01366 0.01370 -0.61604 D30 -2.75404 0.00004 0.00000 0.01068 0.01071 -2.74333 D31 -2.82402 0.00056 0.00000 0.01286 0.01285 -2.81117 D32 1.44654 -0.00044 0.00000 0.01122 0.01123 1.45777 D33 -0.67776 -0.00040 0.00000 0.00825 0.00824 -0.66952 D34 -1.64353 0.00071 0.00000 -0.01254 -0.01257 -1.65610 D35 0.52206 -0.00254 0.00000 -0.02119 -0.02121 0.50086 D36 2.62928 0.00145 0.00000 -0.01719 -0.01718 2.61211 D37 2.54147 -0.00218 0.00000 -0.02239 -0.02245 2.51902 D38 -1.57612 -0.00543 0.00000 -0.03104 -0.03109 -1.60721 D39 0.53109 -0.00144 0.00000 -0.02704 -0.02706 0.50403 D40 0.57906 -0.00024 0.00000 -0.02422 -0.02423 0.55483 D41 2.74466 -0.00350 0.00000 -0.03288 -0.03287 2.71178 D42 -1.43131 0.00049 0.00000 -0.02887 -0.02884 -1.46016 D43 0.86453 -0.00031 0.00000 0.07224 0.07225 0.93678 D44 2.98084 -0.00084 0.00000 0.07236 0.07242 3.05326 D45 -1.36994 0.00164 0.00000 0.07994 0.07987 -1.29007 D46 2.71231 0.00009 0.00000 0.00884 0.00886 2.72117 D47 0.66159 0.00457 0.00000 0.01082 0.01083 0.67242 D48 -1.48079 -0.00389 0.00000 -0.00138 -0.00137 -1.48216 D49 -1.55266 0.00259 0.00000 0.01351 0.01351 -1.53915 D50 2.67981 0.00706 0.00000 0.01548 0.01548 2.69529 D51 0.53742 -0.00139 0.00000 0.00328 0.00329 0.54071 D52 0.59250 0.00031 0.00000 0.01189 0.01189 0.60439 D53 -1.45822 0.00478 0.00000 0.01386 0.01386 -1.44436 D54 2.68258 -0.00367 0.00000 0.00166 0.00167 2.68425 D55 2.63589 0.00036 0.00000 0.01360 0.01361 2.64950 D56 0.48120 -0.00052 0.00000 0.01327 0.01324 0.49444 D57 -1.52285 0.00092 0.00000 0.01341 0.01343 -1.50943 D58 2.71094 -0.00037 0.00000 0.08516 0.08513 2.79606 D59 0.66473 0.00038 0.00000 0.08108 0.08105 0.74577 D60 -1.40489 0.00275 0.00000 0.09569 0.09566 -1.30923 D61 0.53604 0.00038 0.00000 0.08838 0.08835 0.62439 D62 -1.51017 0.00113 0.00000 0.08430 0.08427 -1.42590 D63 2.70340 0.00349 0.00000 0.09891 0.09888 2.80228 D64 -1.52076 0.00074 0.00000 0.08034 0.08041 -1.44035 D65 2.71622 0.00149 0.00000 0.07627 0.07633 2.79254 D66 0.64660 0.00386 0.00000 0.09087 0.09093 0.73754 D67 -2.27049 0.00280 0.00000 0.03232 0.03227 -2.23822 D68 -0.20105 0.00151 0.00000 0.03203 0.03198 -0.16906 D69 1.91824 0.00533 0.00000 0.04703 0.04701 1.96525 D70 -0.14226 0.00190 0.00000 0.05499 0.05499 -0.08728 D71 2.98311 0.00307 0.00000 0.05603 0.05603 3.03914 D72 1.94047 0.00063 0.00000 0.05341 0.05342 1.99389 D73 -1.21734 0.00181 0.00000 0.05446 0.05446 -1.16288 D74 -2.23130 0.00405 0.00000 0.06306 0.06305 -2.16825 D75 0.89407 0.00522 0.00000 0.06411 0.06409 0.95816 D76 1.84579 -0.00081 0.00000 -0.02844 -0.02844 1.81735 D77 -0.21721 -0.00030 0.00000 -0.02273 -0.02273 -0.23994 D78 -2.40927 -0.00251 0.00000 -0.03243 -0.03245 -2.44172 D79 0.94174 0.00105 0.00000 0.02722 0.02724 0.96898 D80 2.99417 -0.00026 0.00000 0.02562 0.02559 3.01976 D81 -1.21513 -0.00115 0.00000 0.01925 0.01926 -1.19587 Item Value Threshold Converged? Maximum Force 0.013860 0.002500 NO RMS Force 0.002598 0.001667 NO Maximum Displacement 0.353255 0.010000 NO RMS Displacement 0.074894 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485926 0.000000 3 H 7.760641 5.737940 0.000000 4 H 5.734675 4.190976 2.434801 0.000000 5 H 7.496098 5.391324 2.788463 3.846206 0.000000 6 H 4.448535 2.073600 3.887250 3.033009 3.454249 7 H 7.368762 5.886761 2.513733 2.479912 3.063916 8 H 8.601750 6.852065 2.749540 3.891448 2.376757 9 H 4.218391 4.766781 6.662030 4.482977 6.679241 10 H 8.092546 5.701963 2.310627 4.056252 2.558709 11 H 6.140063 3.980026 2.944088 2.781585 4.266545 12 H 6.644588 5.473275 4.282160 3.717732 3.219259 13 C 1.081784 2.130059 6.865013 4.786682 6.641850 14 C 2.125652 1.084374 5.683781 3.820268 5.420076 15 C 2.187524 3.430801 7.174819 4.929624 7.051423 16 C 3.930419 3.359625 4.865623 2.794626 4.818033 17 C 6.891296 4.764110 1.098545 2.170293 2.184422 18 C 5.593192 3.661939 2.202491 1.092463 3.304745 19 C 6.831006 4.842132 2.201162 2.794478 1.096847 20 C 4.591174 2.572901 3.347777 2.170718 3.105357 21 C 7.536771 5.886848 2.646050 3.100559 2.172296 22 N 3.374046 3.752805 6.203253 3.994711 6.149169 23 N 3.390875 2.080792 4.540911 2.666677 4.358577 24 O 2.705868 4.507700 8.316377 6.017632 8.220880 25 O 5.154070 4.391115 4.334445 2.531431 4.408320 26 O 5.517045 3.631970 3.306465 2.834566 2.050605 27 O 7.184906 4.817422 2.088362 3.292086 2.596046 28 O 5.603730 3.672290 2.954859 2.034813 4.419810 29 O 7.506414 6.138547 4.028074 4.032537 2.832988 6 7 8 9 10 6 H 0.000000 7 H 4.423795 0.000000 8 H 5.089336 1.774527 0.000000 9 H 5.282593 5.051286 6.569964 0.000000 10 H 3.677261 4.365001 3.971440 8.017497 0.000000 11 H 2.620654 4.686494 5.368450 6.661495 2.918489 12 H 4.382175 2.252812 2.800118 4.262810 5.401387 13 C 3.793520 6.321470 7.596326 3.303825 7.378745 14 C 2.444455 5.412110 6.558672 3.685535 6.044812 15 C 4.702378 6.163066 7.584106 2.071250 8.063428 16 C 3.344056 3.649287 5.081264 2.027027 6.021298 17 C 2.833476 2.645342 2.963206 6.182426 1.972112 18 C 2.161856 2.963211 3.981476 5.079407 3.215884 19 C 2.975885 2.180933 2.152765 5.757591 2.768636 20 C 1.096921 3.429617 4.309485 4.501905 3.760610 21 C 4.260695 1.100823 1.096747 5.526766 3.971451 22 N 4.382476 4.894235 6.367491 1.014570 7.352788 23 N 2.051249 4.033790 5.233224 3.240019 5.222856 24 O 5.909705 7.176084 8.638340 2.482914 9.275966 25 O 3.867766 2.635160 4.154103 2.462039 5.807902 26 O 2.066559 2.904875 3.361152 4.831676 3.641392 27 O 2.827858 4.050116 4.049380 7.235112 0.968804 28 O 2.555484 4.257227 5.238530 5.820154 3.551575 29 O 4.787570 2.078606 2.019485 5.191533 5.106334 11 12 13 14 15 11 H 0.000000 12 H 5.776144 0.000000 13 C 5.534898 5.619864 0.000000 14 C 4.332512 4.885096 1.349483 0.000000 15 C 6.320578 5.358350 1.454617 2.429218 0.000000 16 C 4.804401 3.091465 2.848699 2.418560 2.521238 17 C 2.422282 3.882997 6.029778 4.784928 6.470962 18 C 1.915739 3.965880 4.731989 3.561924 5.176424 19 C 3.719161 2.633881 5.911980 4.726437 6.221600 20 C 2.818423 3.450231 3.732986 2.465666 4.318793 21 C 4.850702 1.902754 6.520830 5.521656 6.490091 22 N 5.891455 4.134868 2.382446 2.671057 1.412784 23 N 3.839024 3.634723 2.410558 1.383049 2.848867 24 O 7.465923 6.303374 2.396267 3.576484 1.218856 25 O 5.005024 2.263563 4.072319 3.552968 3.618419 26 O 3.791106 2.445328 4.622382 3.463123 5.012094 27 O 2.049347 5.042238 6.475712 5.148399 7.183910 28 O 0.973505 5.350470 4.921758 3.807967 5.568228 29 O 5.937033 0.972694 6.489584 5.654077 6.298275 16 17 18 19 20 16 C 0.000000 17 C 4.249568 0.000000 18 C 3.173524 1.537841 0.000000 19 C 3.885069 1.533402 2.396200 0.000000 20 C 2.485649 2.377191 1.547931 2.346410 0.000000 21 C 3.993613 2.558330 3.238421 1.541551 3.383254 22 N 1.380356 5.603854 4.423158 5.249867 3.702184 23 N 1.401184 3.705842 2.547567 3.536899 1.470576 24 O 3.593959 7.654282 6.342925 7.386126 5.534903 25 O 1.223822 3.922222 3.148405 3.423310 2.821731 26 O 2.911820 2.380404 2.380062 1.447354 1.409827 27 O 5.231175 1.429548 2.352747 2.478830 2.925674 28 O 4.054013 2.475139 1.402953 3.662351 2.465146 29 O 3.958406 3.775666 4.218319 2.446768 3.906823 21 22 23 24 25 21 C 0.000000 22 N 5.284627 0.000000 23 N 4.181309 2.334827 0.000000 24 O 7.549082 2.286789 4.064455 0.000000 25 O 3.104432 2.282088 2.314509 4.566643 0.000000 26 O 2.457149 4.192097 2.369051 6.187805 2.839490 27 O 3.795508 6.529590 4.364549 8.393836 5.134166 28 O 4.594499 5.090608 3.229268 6.686281 4.272085 29 O 1.405556 5.070653 4.373482 7.263766 3.060646 26 27 28 29 26 O 0.000000 27 O 3.083954 0.000000 28 O 3.594640 2.637930 0.000000 29 O 2.752312 4.915009 5.620260 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.897537 -1.820902 -1.133738 2 1 0 1.444210 -2.141111 -1.375567 3 1 0 -3.348339 -0.387750 1.247629 4 1 0 -0.939377 -0.402636 1.601091 5 1 0 -3.187399 0.618204 -1.348075 6 1 0 -0.545388 -1.598890 -1.158055 7 1 0 -2.071149 1.777315 1.259229 8 1 0 -3.548086 2.212704 0.377164 9 1 0 2.972679 1.701233 0.995587 10 1 0 -4.170115 -1.601296 -0.538704 11 1 0 -1.862077 -2.872862 0.715752 12 1 0 -0.914584 2.707516 -0.435542 13 6 0 3.190963 -1.120337 -0.709216 14 6 0 1.859203 -1.293100 -0.842158 15 6 0 3.706780 0.032722 0.012102 16 6 0 1.309143 0.720533 0.379378 17 6 0 -2.719356 -0.632253 0.380796 18 6 0 -1.295941 -1.044274 0.791994 19 6 0 -2.467538 0.581884 -0.521302 20 6 0 -0.514688 -0.718777 -0.504071 21 6 0 -2.500073 1.913536 0.254600 22 7 0 2.676646 0.876246 0.484596 23 7 0 0.914989 -0.430854 -0.315076 24 8 0 4.875667 0.305372 0.224179 25 8 0 0.520839 1.526266 0.855940 26 8 0 -1.164855 0.372194 -1.116180 27 8 0 -3.240796 -1.764543 -0.318938 28 8 0 -1.169327 -2.382768 1.192845 29 8 0 -1.856568 2.949869 -0.443614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8428371 0.3216202 0.2594113 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1327.3813006391 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.013958155 A.U. after 13 cycles Convg = 0.8918D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002097771 RMS 0.000398053 Step number 25 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.28D-01 RLast= 3.58D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00319 0.00410 0.00526 0.00602 0.00811 Eigenvalues --- 0.00985 0.01748 0.02176 0.02440 0.02592 Eigenvalues --- 0.02660 0.02710 0.02781 0.02849 0.03016 Eigenvalues --- 0.03337 0.03814 0.04356 0.05032 0.05328 Eigenvalues --- 0.05346 0.05815 0.05899 0.06187 0.06412 Eigenvalues --- 0.06705 0.07024 0.07205 0.08315 0.08878 Eigenvalues --- 0.11547 0.11814 0.13252 0.14280 0.15728 Eigenvalues --- 0.15967 0.16059 0.16091 0.16267 0.16457 Eigenvalues --- 0.17642 0.20770 0.21425 0.22223 0.22436 Eigenvalues --- 0.22881 0.23818 0.24849 0.25138 0.25679 Eigenvalues --- 0.26460 0.28200 0.28898 0.30708 0.33832 Eigenvalues --- 0.34229 0.34422 0.34602 0.34798 0.35319 Eigenvalues --- 0.36550 0.37413 0.40081 0.41555 0.41863 Eigenvalues --- 0.42936 0.47290 0.48363 0.49305 0.50821 Eigenvalues --- 0.51471 0.51633 0.52150 0.54357 0.55530 Eigenvalues --- 0.59196 0.60849 0.61556 0.65295 0.95010 Eigenvalues --- 1.010211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.444 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.71000 0.06295 0.22705 Cosine: 0.912 > 0.500 Length: 0.935 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01082994 RMS(Int)= 0.00004050 Iteration 2 RMS(Cart)= 0.00006547 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04428 -0.00013 -0.00010 0.00030 0.00020 2.04447 R2 2.04917 -0.00013 -0.00003 0.00015 0.00012 2.04929 R3 2.07595 -0.00017 0.00006 -0.00023 -0.00017 2.07578 R4 2.06446 -0.00023 -0.00009 -0.00039 -0.00048 2.06398 R5 2.07274 -0.00021 0.00022 -0.00060 -0.00039 2.07235 R6 2.07288 0.00021 -0.00019 0.00055 0.00036 2.07324 R7 2.08025 -0.00079 -0.00080 -0.00080 -0.00160 2.07865 R8 2.07255 0.00027 0.00011 0.00051 0.00062 2.07317 R9 1.91726 -0.00015 -0.00015 0.00035 0.00020 1.91745 R10 1.83077 -0.00011 -0.00002 -0.00006 -0.00008 1.83069 R11 1.83966 0.00095 -0.00020 0.00067 0.00046 1.84012 R12 1.83813 0.00081 -0.00012 0.00055 0.00042 1.83855 R13 2.55015 -0.00003 -0.00001 -0.00001 -0.00002 2.55014 R14 2.74883 -0.00015 0.00010 -0.00011 -0.00001 2.74882 R15 2.61358 -0.00031 -0.00031 0.00061 0.00030 2.61388 R16 2.66978 0.00064 0.00032 0.00056 0.00087 2.67065 R17 2.30330 -0.00001 -0.00009 0.00017 0.00009 2.30339 R18 2.60849 -0.00044 -0.00022 0.00021 -0.00001 2.60849 R19 2.64785 -0.00054 0.00043 -0.00120 -0.00078 2.64708 R20 2.31269 0.00131 -0.00024 0.00099 0.00075 2.31344 R21 2.90610 0.00084 0.00103 -0.00063 0.00039 2.90649 R22 2.89771 -0.00008 -0.00053 0.00066 0.00013 2.89784 R23 2.70145 0.00043 -0.00006 0.00035 0.00029 2.70174 R24 2.92517 0.00041 0.00046 -0.00034 0.00011 2.92528 R25 2.65120 0.00055 0.00023 0.00112 0.00135 2.65254 R26 2.91311 -0.00032 -0.00129 0.00093 -0.00036 2.91275 R27 2.73510 -0.00016 -0.00007 0.00040 0.00033 2.73544 R28 2.77899 -0.00021 -0.00080 0.00149 0.00069 2.77968 R29 2.66419 -0.00210 0.00029 -0.00338 -0.00309 2.66110 R30 2.65612 0.00038 0.00101 0.00000 0.00102 2.65713 A1 2.12118 -0.00004 0.00014 -0.00041 -0.00029 2.12089 A2 2.06727 0.00010 -0.00031 0.00065 0.00034 2.06761 A3 2.09472 -0.00006 0.00017 -0.00024 -0.00006 2.09466 A4 2.12498 0.00011 0.00030 -0.00007 0.00022 2.12521 A5 1.99735 0.00009 0.00011 -0.00032 -0.00022 1.99714 A6 2.16082 -0.00020 -0.00040 0.00039 -0.00001 2.16082 A7 1.96121 0.00009 0.00004 -0.00011 -0.00006 1.96115 A8 2.21889 0.00005 0.00005 0.00036 0.00040 2.21929 A9 2.10309 -0.00014 -0.00009 -0.00024 -0.00034 2.10274 A10 1.99232 0.00004 -0.00031 0.00033 0.00003 1.99236 A11 2.13434 -0.00017 0.00114 -0.00183 -0.00069 2.13365 A12 2.15652 0.00013 -0.00084 0.00150 0.00066 2.15718 A13 1.95908 0.00020 -0.00070 0.00300 0.00230 1.96138 A14 1.96276 0.00017 0.00051 0.00003 0.00054 1.96331 A15 1.93230 -0.00001 0.00085 -0.00029 0.00056 1.93286 A16 1.78999 -0.00049 0.00009 -0.00148 -0.00138 1.78860 A17 1.82998 0.00016 -0.00051 -0.00099 -0.00151 1.82847 A18 1.98132 -0.00005 -0.00043 -0.00026 -0.00069 1.98063 A19 1.92066 0.00019 -0.00003 0.00140 0.00138 1.92204 A20 1.90909 0.00014 0.00145 -0.00014 0.00131 1.91040 A21 1.89577 -0.00049 -0.00040 -0.00293 -0.00333 1.89244 A22 1.75884 -0.00031 -0.00023 0.00049 0.00025 1.75909 A23 1.99933 -0.00008 -0.00037 -0.00028 -0.00065 1.99869 A24 1.97610 0.00059 -0.00030 0.00180 0.00150 1.97760 A25 1.94108 0.00058 0.00038 0.00526 0.00564 1.94672 A26 1.91446 0.00023 0.00097 -0.00132 -0.00034 1.91412 A27 1.86052 -0.00050 -0.00085 -0.00355 -0.00439 1.85613 A28 1.96537 -0.00051 0.00130 -0.00199 -0.00069 1.96467 A29 1.84927 0.00013 0.00025 -0.00125 -0.00100 1.84827 A30 1.92946 0.00006 -0.00227 0.00283 0.00056 1.93002 A31 1.89267 -0.00030 -0.00123 0.00029 -0.00093 1.89174 A32 1.83477 0.00026 0.00085 -0.00056 0.00029 1.83506 A33 1.92743 0.00002 0.00105 -0.00211 -0.00106 1.92637 A34 2.00891 0.00045 0.00168 0.00036 0.00204 2.01096 A35 1.86868 0.00033 -0.00017 0.00077 0.00061 1.86928 A36 1.93118 -0.00076 -0.00213 0.00105 -0.00109 1.93009 A37 1.87978 -0.00013 0.00099 -0.00017 0.00083 1.88061 A38 1.92221 0.00026 -0.00042 -0.00108 -0.00150 1.92071 A39 1.94571 -0.00037 -0.00120 -0.00373 -0.00493 1.94078 A40 1.88815 0.00032 0.00192 0.00095 0.00287 1.89102 A41 1.86698 0.00096 0.00175 0.00426 0.00601 1.87300 A42 1.95760 -0.00097 -0.00275 0.00006 -0.00269 1.95491 A43 2.02772 0.00009 -0.00003 0.00014 0.00013 2.02784 A44 2.00334 0.00020 0.00006 0.00006 0.00013 2.00347 A45 2.25173 -0.00029 -0.00002 -0.00005 -0.00005 2.25168 A46 2.10497 0.00042 0.00056 -0.00032 0.00023 2.10520 A47 2.08596 0.00046 0.00138 -0.00175 -0.00038 2.08558 A48 2.09215 -0.00088 -0.00192 0.00191 -0.00003 2.09213 A49 1.92702 0.00031 0.00012 0.00062 0.00074 1.92776 A50 1.90441 0.00018 -0.00007 -0.00019 -0.00026 1.90415 A51 1.85049 -0.00111 0.00088 -0.00275 -0.00188 1.84861 A52 1.82921 0.00015 0.00008 0.00252 0.00260 1.83181 D1 0.00395 -0.00000 -0.00096 0.00115 0.00020 0.00414 D2 3.13718 0.00008 0.00007 0.00033 0.00040 3.13757 D3 3.13955 0.00001 -0.00084 -0.00003 -0.00087 3.13868 D4 -0.01040 0.00009 0.00018 -0.00085 -0.00067 -0.01108 D5 3.11801 0.00001 0.00268 -0.00107 0.00161 3.11962 D6 -0.02399 0.00029 0.00240 0.00187 0.00427 -0.01972 D7 -0.01778 0.00000 0.00257 0.00008 0.00264 -0.01513 D8 3.12341 0.00028 0.00229 0.00302 0.00531 3.12871 D9 -3.12197 -0.00004 -0.00092 0.00263 0.00171 -3.12026 D10 0.00433 0.00000 0.00080 -0.00911 -0.00832 -0.00399 D11 0.02743 -0.00012 -0.00188 0.00340 0.00152 0.02895 D12 -3.12945 -0.00008 -0.00016 -0.00834 -0.00851 -3.13796 D13 -3.13950 0.00005 -0.00039 0.00374 0.00336 -3.13614 D14 0.03431 -0.00007 -0.00432 -0.00208 -0.00639 0.02792 D15 0.00247 -0.00021 -0.00013 0.00102 0.00089 0.00337 D16 -3.10691 -0.00033 -0.00406 -0.00480 -0.00886 -3.11576 D17 -3.12922 -0.00007 -0.00104 -0.00136 -0.00240 -3.13162 D18 -0.01948 0.00005 0.00284 0.00440 0.00724 -0.01223 D19 0.01258 -0.00024 -0.00149 -0.00226 -0.00375 0.00883 D20 3.12233 -0.00013 0.00239 0.00349 0.00589 3.12822 D21 -0.01273 0.00005 0.00047 -0.00475 -0.00428 -0.01701 D22 -3.13898 -0.00000 -0.00126 0.00706 0.00579 -3.13319 D23 3.12864 0.00023 0.00093 -0.00383 -0.00290 3.12574 D24 0.00240 0.00017 -0.00081 0.00798 0.00717 0.00956 D25 -0.71240 0.00025 0.00139 -0.00146 -0.00007 -0.71247 D26 -2.72664 0.00017 -0.00013 -0.00208 -0.00221 -2.72885 D27 1.42925 -0.00030 0.00057 -0.00444 -0.00386 1.42539 D28 1.39820 0.00025 0.00170 -0.00081 0.00089 1.39910 D29 -0.61604 0.00017 0.00019 -0.00143 -0.00124 -0.61728 D30 -2.74333 -0.00030 0.00089 -0.00379 -0.00290 -2.74622 D31 -2.81117 0.00005 0.00106 -0.00212 -0.00106 -2.81223 D32 1.45777 -0.00003 -0.00046 -0.00274 -0.00320 1.45458 D33 -0.66952 -0.00050 0.00025 -0.00510 -0.00485 -0.67437 D34 -1.65610 -0.00014 -0.00168 0.00641 0.00473 -1.65136 D35 0.50086 0.00023 0.00087 0.00718 0.00805 0.50891 D36 2.61211 0.00009 -0.00100 0.00869 0.00768 2.61979 D37 2.51902 -0.00016 -0.00116 0.00372 0.00256 2.52158 D38 -1.60721 0.00021 0.00139 0.00449 0.00588 -1.60133 D39 0.50403 0.00007 -0.00048 0.00599 0.00551 0.50955 D40 0.55483 -0.00005 -0.00043 0.00582 0.00539 0.56022 D41 2.71178 0.00032 0.00211 0.00659 0.00871 2.72049 D42 -1.46016 0.00018 0.00025 0.00810 0.00834 -1.45181 D43 0.93678 -0.00008 0.01852 -0.01167 0.00685 0.94363 D44 3.05326 0.00025 0.01783 -0.00883 0.00900 3.06225 D45 -1.29007 -0.00026 0.01745 -0.01126 0.00620 -1.28387 D46 2.72117 -0.00010 -0.00080 -0.00329 -0.00408 2.71708 D47 0.67242 -0.00050 -0.00204 -0.00301 -0.00506 0.66736 D48 -1.48216 -0.00007 -0.00030 -0.00520 -0.00550 -1.48766 D49 -1.53915 0.00001 -0.00038 -0.00152 -0.00190 -1.54105 D50 2.69529 -0.00038 -0.00163 -0.00125 -0.00288 2.69241 D51 0.54071 0.00005 0.00012 -0.00344 -0.00332 0.53739 D52 0.60439 0.00002 -0.00112 -0.00065 -0.00176 0.60263 D53 -1.44436 -0.00038 -0.00237 -0.00037 -0.00274 -1.44710 D54 2.68425 0.00005 -0.00062 -0.00256 -0.00318 2.68107 D55 2.64950 0.00008 0.00694 0.00688 0.01382 2.66331 D56 0.49444 0.00027 0.00753 0.00750 0.01503 0.50947 D57 -1.50943 0.00031 0.00830 0.00580 0.01410 -1.49533 D58 2.79606 0.00051 0.00574 0.01313 0.01887 2.81494 D59 0.74577 0.00033 0.00365 0.01338 0.01704 0.76281 D60 -1.30923 -0.00048 0.00191 0.00751 0.00941 -1.29982 D61 0.62439 -0.00005 0.00357 0.00872 0.01229 0.63669 D62 -1.42590 -0.00023 0.00148 0.00897 0.01046 -1.41544 D63 2.80228 -0.00104 -0.00027 0.00309 0.00283 2.80511 D64 -1.44035 0.00008 0.00396 0.00968 0.01363 -1.42672 D65 2.79254 -0.00010 0.00187 0.00993 0.01180 2.80434 D66 0.73754 -0.00092 0.00012 0.00405 0.00417 0.74170 D67 -2.23822 -0.00068 0.00049 -0.01269 -0.01220 -2.25042 D68 -0.16906 -0.00019 0.00063 -0.00898 -0.00835 -0.17741 D69 1.96525 -0.00069 0.00106 -0.01054 -0.00949 1.95576 D70 -0.08728 -0.00015 0.00559 0.01071 0.01630 -0.07098 D71 3.03914 -0.00010 0.00730 -0.00096 0.00635 3.04548 D72 1.99389 -0.00010 0.00562 0.01089 0.01650 2.01040 D73 -1.16288 -0.00005 0.00733 -0.00078 0.00656 -1.15632 D74 -2.16825 0.00007 0.00496 0.01299 0.01795 -2.15030 D75 0.95816 0.00012 0.00667 0.00133 0.00800 0.96616 D76 1.81735 -0.00018 -0.00162 0.00769 0.00607 1.82341 D77 -0.23994 -0.00001 -0.00063 0.00804 0.00741 -0.23253 D78 -2.44172 -0.00030 -0.00123 0.00637 0.00514 -2.43658 D79 0.96898 -0.00051 0.00848 -0.02831 -0.01982 0.94917 D80 3.01976 -0.00030 0.01008 -0.02799 -0.01792 3.00184 D81 -1.19587 0.00015 0.01195 -0.02411 -0.01216 -1.20802 Item Value Threshold Converged? Maximum Force 0.002098 0.002500 YES RMS Force 0.000398 0.001667 YES Maximum Displacement 0.040491 0.010000 NO RMS Displacement 0.010849 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485950 0.000000 3 H 7.771917 5.745887 0.000000 4 H 5.749040 4.200571 2.438310 0.000000 5 H 7.485504 5.386237 2.790910 3.847817 0.000000 6 H 4.447713 2.072355 3.888363 3.032584 3.459289 7 H 7.346068 5.868348 2.525065 2.467660 3.064058 8 H 8.589309 6.845442 2.742830 3.879068 2.384287 9 H 4.219161 4.766942 6.664738 4.485984 6.669893 10 H 8.091025 5.699162 2.313227 4.057515 2.560035 11 H 6.152874 3.987014 2.949559 2.781666 4.271377 12 H 6.621450 5.460103 4.289822 3.719351 3.219874 13 C 1.081888 2.130237 6.874460 4.798915 6.632483 14 C 2.125565 1.084439 5.691270 3.829725 5.413825 15 C 2.187817 3.430900 7.183022 4.940282 7.040948 16 C 3.930734 3.359406 4.866335 2.793980 4.812651 17 C 6.897698 4.769149 1.098457 2.171289 2.188369 18 C 5.605913 3.671628 2.204240 1.092209 3.306800 19 C 6.824321 4.837941 2.201542 2.794586 1.096642 20 C 4.591294 2.572618 3.349377 2.171543 3.106157 21 C 7.522287 5.876925 2.647796 3.094704 2.171725 22 N 3.374655 3.752864 6.206531 3.998360 6.140846 23 N 3.391004 2.080841 4.543769 2.668873 4.355661 24 O 2.706616 4.508107 8.326498 6.030746 8.208083 25 O 5.154769 4.391520 4.330505 2.522664 4.405819 26 O 5.505193 3.621102 3.307755 2.837572 2.047342 27 O 7.188532 4.819505 2.088821 3.291845 2.602420 28 O 5.629476 3.692702 2.954981 2.032853 4.424754 29 O 7.481891 6.121755 4.030201 4.029724 2.825983 6 7 8 9 10 6 H 0.000000 7 H 4.411714 0.000000 8 H 5.090133 1.774646 0.000000 9 H 5.283093 5.023231 6.551121 0.000000 10 H 3.671162 4.372422 3.977347 8.013231 0.000000 11 H 2.610787 4.683113 5.365842 6.661710 2.922140 12 H 4.384338 2.243926 2.804503 4.244051 5.403749 13 C 3.793187 6.298018 7.583734 3.304258 7.376615 14 C 2.444141 5.390730 6.549276 3.685669 6.041895 15 C 4.702412 6.137297 7.568275 2.071824 8.060919 16 C 3.344490 3.622014 5.067290 2.027187 6.016082 17 C 2.834446 2.646632 2.959693 6.182200 1.972039 18 C 2.161351 2.952352 3.972518 5.081298 3.215302 19 C 2.977570 2.179036 2.154978 5.751985 2.765186 20 C 1.097111 3.414522 4.305694 4.502048 3.755081 21 C 4.258329 1.099977 1.097075 5.511151 3.973297 22 N 4.382817 4.866459 6.350979 1.014673 7.348467 23 N 2.051917 4.011353 5.224291 3.239811 5.218389 24 O 5.909785 7.150099 8.620331 2.483210 9.274339 25 O 3.869255 2.605676 4.139354 2.461717 5.802243 26 O 2.064546 2.897231 3.364922 4.831287 3.631111 27 O 2.824656 4.052470 4.052351 7.233168 0.968761 28 O 2.556227 4.247692 5.229757 5.825696 3.553173 29 O 4.783908 2.074996 2.024572 5.173822 5.103423 11 12 13 14 15 11 H 0.000000 12 H 5.776601 0.000000 13 C 5.544178 5.598717 0.000000 14 C 4.338026 4.869920 1.349475 0.000000 15 C 6.327820 5.335326 1.454612 2.429168 0.000000 16 C 4.800239 3.081108 2.848920 2.418498 2.521623 17 C 2.424535 3.888301 6.034966 4.789245 6.474820 18 C 1.915248 3.966866 4.742694 3.570789 5.185030 19 C 3.718491 2.639423 5.905973 4.721886 6.215259 20 C 2.812533 3.450358 3.733270 2.465847 4.319158 21 C 4.848752 1.905185 6.506764 5.510119 6.474549 22 N 5.891570 4.117004 2.382775 2.671077 1.413246 23 N 3.835999 3.626712 2.410688 1.383207 2.848867 24 O 7.476717 6.276301 2.396539 3.576647 1.218902 25 O 4.996692 2.264192 4.072926 3.553520 3.618935 26 O 3.784118 2.453340 4.612767 3.454374 5.005310 27 O 2.049924 5.046200 6.478103 5.149735 7.185218 28 O 0.973750 5.351868 4.943114 3.825754 5.585301 29 O 5.933194 0.972917 6.467269 5.636316 6.275490 16 17 18 19 20 16 C 0.000000 17 C 4.248276 0.000000 18 C 3.172546 1.538050 0.000000 19 C 3.881286 1.533472 2.395088 0.000000 20 C 2.485595 2.377647 1.547990 2.345829 0.000000 21 C 3.980997 2.557638 3.232668 1.541360 3.377960 22 N 1.380353 5.604211 4.425754 5.244549 3.702223 23 N 1.400772 3.706803 2.549576 3.534293 1.470941 24 O 3.594271 7.659187 6.353462 7.378732 5.535398 25 O 1.224221 3.917961 3.141838 3.421830 2.822413 26 O 2.913444 2.379701 2.379361 1.447531 1.408192 27 O 5.227919 1.429699 2.351671 2.478454 2.922593 28 O 4.055108 2.475392 1.403666 3.662472 2.466991 29 O 3.946284 3.774668 4.213746 2.444838 3.900959 21 22 23 24 25 21 C 0.000000 22 N 5.269748 0.000000 23 N 4.171437 2.334503 0.000000 24 O 7.531968 2.287015 4.064523 0.000000 25 O 3.093712 2.281997 2.314889 4.566902 0.000000 26 O 2.457613 4.190418 2.367134 6.179777 2.848522 27 O 3.796499 6.527891 4.362769 8.396342 5.129231 28 O 4.589614 5.097459 3.234652 6.706891 4.265009 29 O 1.406094 5.053005 4.361999 7.237554 3.057285 26 27 28 29 26 O 0.000000 27 O 3.077752 0.000000 28 O 3.594399 2.637896 0.000000 29 O 2.751814 4.913326 5.616467 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.892630 -1.820396 -1.148107 2 1 0 1.438455 -2.142500 -1.378805 3 1 0 -3.360722 -0.370546 1.237162 4 1 0 -0.950483 -0.400269 1.604884 5 1 0 -3.174494 0.638118 -1.358429 6 1 0 -0.549893 -1.605593 -1.148893 7 1 0 -2.043095 1.783446 1.248602 8 1 0 -3.525586 2.230148 0.381398 9 1 0 2.973349 1.689643 1.004999 10 1 0 -4.173380 -1.579564 -0.559746 11 1 0 -1.878403 -2.865906 0.711988 12 1 0 -0.886097 2.707546 -0.437399 13 6 0 3.187454 -1.123177 -0.715560 14 6 0 1.855274 -1.297051 -0.842627 15 6 0 3.705328 0.026995 0.008874 16 6 0 1.308210 0.709707 0.391383 17 6 0 -2.726680 -0.619676 0.375460 18 6 0 -1.307633 -1.039548 0.794521 19 6 0 -2.461018 0.591378 -0.526930 20 6 0 -0.517912 -0.722566 -0.498591 21 6 0 -2.480732 1.922972 0.249125 22 7 0 2.675954 0.865155 0.493786 23 7 0 0.912503 -0.439001 -0.305788 24 8 0 4.874939 0.303317 0.212290 25 8 0 0.521407 1.513765 0.874236 26 8 0 -1.159388 0.366709 -1.119069 27 8 0 -3.248534 -1.750132 -0.327232 28 8 0 -1.192553 -2.377955 1.201583 29 8 0 -1.827776 2.951619 -0.452755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8430882 0.3217408 0.2598793 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1327.6922209358 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.014019249 A.U. after 10 cycles Convg = 0.7591D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000962036 RMS 0.000259742 Step number 26 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 7.58D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00387 0.00427 0.00517 0.00608 0.00773 Eigenvalues --- 0.01007 0.01816 0.02159 0.02193 0.02593 Eigenvalues --- 0.02662 0.02711 0.02766 0.02848 0.03031 Eigenvalues --- 0.03329 0.03803 0.04251 0.05019 0.05309 Eigenvalues --- 0.05353 0.05819 0.05925 0.06013 0.06206 Eigenvalues --- 0.06532 0.06993 0.07277 0.08123 0.08840 Eigenvalues --- 0.11326 0.11711 0.13248 0.13882 0.14844 Eigenvalues --- 0.15731 0.16000 0.16087 0.16312 0.17404 Eigenvalues --- 0.17908 0.19782 0.21403 0.21901 0.22442 Eigenvalues --- 0.22884 0.23797 0.24871 0.25120 0.25926 Eigenvalues --- 0.26459 0.28207 0.28909 0.29697 0.33776 Eigenvalues --- 0.34185 0.34413 0.34692 0.34750 0.35059 Eigenvalues --- 0.36671 0.37246 0.37738 0.40852 0.42232 Eigenvalues --- 0.42807 0.47242 0.48361 0.49177 0.50538 Eigenvalues --- 0.51406 0.51547 0.51765 0.52417 0.55319 Eigenvalues --- 0.59311 0.60888 0.61570 0.63426 0.94048 Eigenvalues --- 1.011861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.127 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.57378 -0.48436 0.05783 -0.14724 Cosine: 0.972 > 0.500 Length: 1.149 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01495842 RMS(Int)= 0.00010843 Iteration 2 RMS(Cart)= 0.00015965 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04447 -0.00020 0.00025 -0.00016 0.00009 2.04457 R2 2.04929 -0.00019 0.00016 -0.00026 -0.00010 2.04919 R3 2.07578 -0.00016 -0.00005 -0.00055 -0.00059 2.07519 R4 2.06398 -0.00018 0.00005 -0.00047 -0.00042 2.06356 R5 2.07235 -0.00009 -0.00041 -0.00038 -0.00080 2.07156 R6 2.07324 0.00013 0.00024 0.00073 0.00098 2.07422 R7 2.07865 -0.00045 -0.00045 -0.00031 -0.00076 2.07789 R8 2.07317 -0.00003 0.00041 -0.00030 0.00011 2.07328 R9 1.91745 -0.00025 0.00026 -0.00014 0.00012 1.91758 R10 1.83069 -0.00005 -0.00002 -0.00010 -0.00012 1.83057 R11 1.84012 0.00075 0.00014 0.00122 0.00135 1.84148 R12 1.83855 0.00032 0.00031 0.00061 0.00092 1.83946 R13 2.55014 -0.00002 0.00000 0.00010 0.00011 2.55025 R14 2.74882 -0.00021 0.00010 -0.00051 -0.00042 2.74840 R15 2.61388 -0.00037 0.00040 -0.00012 0.00028 2.61416 R16 2.67065 0.00034 0.00019 0.00049 0.00068 2.67133 R17 2.30339 -0.00016 0.00013 0.00012 0.00025 2.30364 R18 2.60849 -0.00050 0.00023 -0.00040 -0.00017 2.60832 R19 2.64708 -0.00052 -0.00082 -0.00194 -0.00276 2.64432 R20 2.31344 0.00082 0.00061 0.00090 0.00151 2.31495 R21 2.90649 0.00090 -0.00059 0.00145 0.00086 2.90736 R22 2.89784 -0.00019 0.00043 -0.00003 0.00039 2.89823 R23 2.70174 0.00043 -0.00013 0.00130 0.00116 2.70290 R24 2.92528 0.00040 -0.00031 -0.00045 -0.00076 2.92452 R25 2.65254 0.00024 0.00049 0.00124 0.00173 2.65428 R26 2.91275 -0.00017 0.00082 0.00073 0.00155 2.91429 R27 2.73544 0.00011 -0.00020 0.00176 0.00156 2.73700 R28 2.77968 -0.00013 0.00131 -0.00002 0.00129 2.78097 R29 2.66110 -0.00096 -0.00230 -0.00269 -0.00499 2.65610 R30 2.65713 0.00007 -0.00048 -0.00080 -0.00128 2.65586 A1 2.12089 -0.00001 -0.00015 -0.00045 -0.00061 2.12028 A2 2.06761 0.00005 0.00028 0.00043 0.00071 2.06832 A3 2.09466 -0.00004 -0.00013 0.00001 -0.00012 2.09455 A4 2.12521 0.00005 0.00015 0.00006 0.00021 2.12541 A5 1.99714 0.00008 -0.00027 0.00017 -0.00010 1.99704 A6 2.16082 -0.00014 0.00012 -0.00022 -0.00011 2.16071 A7 1.96115 0.00005 -0.00019 0.00017 -0.00002 1.96112 A8 2.21929 0.00001 0.00027 0.00001 0.00028 2.21957 A9 2.10274 -0.00006 -0.00008 -0.00018 -0.00026 2.10248 A10 1.99236 0.00016 -0.00001 0.00081 0.00081 1.99316 A11 2.13365 -0.00006 -0.00081 -0.00054 -0.00136 2.13229 A12 2.15718 -0.00011 0.00082 -0.00027 0.00055 2.15772 A13 1.96138 0.00002 0.00145 0.00197 0.00343 1.96481 A14 1.96331 0.00006 -0.00016 0.00039 0.00024 1.96355 A15 1.93286 0.00003 0.00037 -0.00055 -0.00018 1.93268 A16 1.78860 -0.00017 -0.00171 -0.00011 -0.00183 1.78677 A17 1.82847 0.00012 -0.00046 -0.00069 -0.00116 1.82731 A18 1.98063 -0.00007 0.00040 -0.00094 -0.00054 1.98009 A19 1.92204 0.00018 0.00037 0.00300 0.00337 1.92541 A20 1.91040 0.00018 -0.00023 0.00048 0.00026 1.91065 A21 1.89244 -0.00036 -0.00119 -0.00346 -0.00464 1.88779 A22 1.75909 -0.00030 0.00040 -0.00118 -0.00080 1.75830 A23 1.99869 -0.00009 0.00012 -0.00127 -0.00115 1.99753 A24 1.97760 0.00043 0.00065 0.00286 0.00352 1.98111 A25 1.94672 0.00036 0.00325 0.00430 0.00755 1.95427 A26 1.91412 0.00013 0.00042 -0.00085 -0.00042 1.91369 A27 1.85613 -0.00028 -0.00240 -0.00192 -0.00430 1.85183 A28 1.96467 -0.00039 -0.00257 -0.00160 -0.00416 1.96052 A29 1.84827 0.00001 -0.00087 -0.00130 -0.00217 1.84610 A30 1.93002 0.00017 0.00217 0.00136 0.00352 1.93354 A31 1.89174 -0.00027 0.00041 -0.00045 -0.00004 1.89170 A32 1.83506 0.00005 -0.00015 -0.00050 -0.00065 1.83442 A33 1.92637 0.00010 -0.00044 -0.00002 -0.00046 1.92592 A34 2.01096 0.00039 -0.00026 0.00039 0.00013 2.01109 A35 1.86928 0.00014 0.00032 -0.00050 -0.00018 1.86910 A36 1.93009 -0.00042 0.00009 0.00105 0.00114 1.93124 A37 1.88061 -0.00006 -0.00028 -0.00047 -0.00075 1.87986 A38 1.92071 0.00015 -0.00087 0.00106 0.00018 1.92089 A39 1.94078 -0.00017 -0.00279 -0.00002 -0.00282 1.93797 A40 1.89102 0.00014 0.00021 -0.00030 -0.00009 1.89092 A41 1.87300 0.00027 0.00349 -0.00156 0.00194 1.87493 A42 1.95491 -0.00031 0.00042 0.00114 0.00155 1.95646 A43 2.02784 0.00006 0.00010 0.00015 0.00025 2.02809 A44 2.00347 0.00020 -0.00025 0.00069 0.00044 2.00391 A45 2.25168 -0.00026 0.00014 -0.00072 -0.00059 2.25109 A46 2.10520 0.00022 -0.00002 0.00020 0.00016 2.10537 A47 2.08558 0.00047 -0.00081 0.00060 -0.00022 2.08536 A48 2.09213 -0.00069 0.00072 -0.00072 -0.00001 2.09212 A49 1.92776 0.00024 0.00036 0.00090 0.00123 1.92899 A50 1.90415 0.00025 -0.00034 0.00092 0.00058 1.90473 A51 1.84861 -0.00073 -0.00130 -0.00311 -0.00441 1.84420 A52 1.83181 -0.00064 0.00103 -0.00363 -0.00260 1.82921 D1 0.00414 -0.00001 0.00067 -0.00010 0.00057 0.00471 D2 3.13757 0.00004 -0.00011 0.00044 0.00033 3.13790 D3 3.13868 -0.00000 0.00031 -0.00162 -0.00131 3.13737 D4 -0.01108 0.00005 -0.00047 -0.00108 -0.00155 -0.01262 D5 3.11962 0.00004 -0.00241 0.00564 0.00322 3.12284 D6 -0.01972 0.00020 -0.00108 0.00723 0.00615 -0.01357 D7 -0.01513 0.00002 -0.00207 0.00712 0.00505 -0.01009 D8 3.12871 0.00018 -0.00073 0.00871 0.00798 3.13669 D9 -3.12026 -0.00004 0.00271 -0.00583 -0.00313 -3.12338 D10 -0.00399 0.00002 -0.00426 -0.00180 -0.00606 -0.01005 D11 0.02895 -0.00008 0.00344 -0.00634 -0.00290 0.02605 D12 -3.13796 -0.00002 -0.00353 -0.00231 -0.00583 3.13939 D13 -3.13614 0.00002 0.00199 -0.00044 0.00155 -3.13459 D14 0.02792 -0.00006 0.00206 -0.00716 -0.00509 0.02282 D15 0.00337 -0.00013 0.00076 -0.00191 -0.00116 0.00221 D16 -3.11576 -0.00021 0.00082 -0.00863 -0.00780 -3.12357 D17 -3.13162 -0.00005 0.00064 -0.00608 -0.00543 -3.13705 D18 -0.01223 0.00003 0.00058 0.00055 0.00114 -0.01110 D19 0.00883 -0.00013 0.00064 -0.00730 -0.00666 0.00217 D20 3.12822 -0.00005 0.00058 -0.00068 -0.00009 3.12813 D21 -0.01701 0.00004 -0.00333 0.00641 0.00308 -0.01394 D22 -3.13319 -0.00003 0.00368 0.00234 0.00602 -3.12717 D23 3.12574 0.00012 -0.00332 0.00765 0.00433 3.13007 D24 0.00956 0.00005 0.00369 0.00358 0.00728 0.01684 D25 -0.71247 0.00015 -0.00161 -0.00290 -0.00451 -0.71698 D26 -2.72885 0.00003 -0.00170 -0.00401 -0.00571 -2.73456 D27 1.42539 -0.00025 -0.00281 -0.00605 -0.00885 1.41654 D28 1.39910 0.00013 -0.00210 -0.00151 -0.00361 1.39549 D29 -0.61728 0.00001 -0.00219 -0.00262 -0.00481 -0.62209 D30 -2.74622 -0.00027 -0.00330 -0.00466 -0.00796 -2.75418 D31 -2.81223 0.00003 -0.00256 -0.00287 -0.00543 -2.81766 D32 1.45458 -0.00010 -0.00265 -0.00398 -0.00663 1.44795 D33 -0.67437 -0.00037 -0.00376 -0.00602 -0.00978 -0.68414 D34 -1.65136 -0.00009 0.00504 0.00067 0.00571 -1.64565 D35 0.50891 0.00007 0.00615 0.00164 0.00778 0.51669 D36 2.61979 0.00006 0.00675 0.00153 0.00828 2.62807 D37 2.52158 -0.00004 0.00444 -0.00180 0.00262 2.52420 D38 -1.60133 0.00011 0.00554 -0.00084 0.00469 -1.59664 D39 0.50955 0.00010 0.00614 -0.00095 0.00519 0.51474 D40 0.56022 -0.00006 0.00576 -0.00054 0.00522 0.56544 D41 2.72049 0.00010 0.00687 0.00043 0.00729 2.72778 D42 -1.45181 0.00009 0.00747 0.00032 0.00779 -1.44402 D43 0.94363 -0.00005 -0.01521 -0.00287 -0.01808 0.92554 D44 3.06225 0.00006 -0.01355 -0.00124 -0.01477 3.04748 D45 -1.28387 -0.00010 -0.01564 -0.00218 -0.01783 -1.30170 D46 2.71708 -0.00015 -0.00270 0.00263 -0.00006 2.71702 D47 0.66736 -0.00028 -0.00264 0.00334 0.00070 0.66806 D48 -1.48766 -0.00011 -0.00283 0.00210 -0.00073 -1.48839 D49 -1.54105 -0.00002 -0.00218 0.00562 0.00345 -1.53760 D50 2.69241 -0.00015 -0.00212 0.00634 0.00422 2.69663 D51 0.53739 0.00002 -0.00231 0.00509 0.00278 0.54017 D52 0.60263 -0.00011 -0.00146 0.00479 0.00333 0.60596 D53 -1.44710 -0.00023 -0.00140 0.00550 0.00410 -1.44300 D54 2.68107 -0.00006 -0.00159 0.00425 0.00266 2.68373 D55 2.66331 0.00003 0.00209 0.00626 0.00836 2.67167 D56 0.50947 0.00013 0.00244 0.00589 0.00832 0.51779 D57 -1.49533 0.00028 0.00138 0.00629 0.00768 -1.48765 D58 2.81494 0.00006 -0.00129 -0.00831 -0.00961 2.80533 D59 0.76281 -0.00003 -0.00059 -0.00817 -0.00876 0.75406 D60 -1.29982 -0.00026 -0.00527 -0.00674 -0.01201 -1.31183 D61 0.63669 -0.00022 -0.00398 -0.01212 -0.01611 0.62058 D62 -1.41544 -0.00032 -0.00327 -0.01197 -0.01526 -1.43069 D63 2.80511 -0.00055 -0.00796 -0.01054 -0.01851 2.78660 D64 -1.42672 -0.00010 -0.00268 -0.01036 -0.01303 -1.43975 D65 2.80434 -0.00019 -0.00197 -0.01021 -0.01218 2.79216 D66 0.74170 -0.00042 -0.00666 -0.00878 -0.01543 0.72627 D67 -2.25042 -0.00042 -0.01050 0.00083 -0.00968 -2.26010 D68 -0.17741 -0.00013 -0.00836 0.00421 -0.00415 -0.18156 D69 1.95576 -0.00051 -0.01077 0.00224 -0.00853 1.94723 D70 -0.07098 -0.00018 0.00030 -0.00775 -0.00745 -0.07843 D71 3.04548 -0.00010 -0.00662 -0.00373 -0.01035 3.03513 D72 2.01040 -0.00024 0.00056 -0.00843 -0.00787 2.00253 D73 -1.15632 -0.00017 -0.00637 -0.00442 -0.01078 -1.16710 D74 -2.15030 -0.00010 0.00086 -0.00798 -0.00712 -2.15742 D75 0.96616 -0.00003 -0.00606 -0.00396 -0.01003 0.95614 D76 1.82341 -0.00023 0.00734 -0.00690 0.00044 1.82385 D77 -0.23253 -0.00005 0.00690 -0.00606 0.00085 -0.23169 D78 -2.43658 -0.00037 0.00695 -0.00690 0.00005 -2.43653 D79 0.94917 -0.00023 -0.01956 0.00029 -0.01927 0.92990 D80 3.00184 -0.00024 -0.01934 -0.00123 -0.02057 2.98127 D81 -1.20802 -0.00008 -0.01663 -0.00192 -0.01855 -1.22658 Item Value Threshold Converged? Maximum Force 0.000962 0.002500 YES RMS Force 0.000260 0.001667 YES Maximum Displacement 0.097018 0.010000 NO RMS Displacement 0.014977 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485634 0.000000 3 H 7.773194 5.740660 0.000000 4 H 5.746809 4.192279 2.446119 0.000000 5 H 7.485612 5.391415 2.793936 3.848792 0.000000 6 H 4.447301 2.072656 3.886522 3.032637 3.460745 7 H 7.357914 5.873963 2.513316 2.457975 3.062737 8 H 8.592200 6.848772 2.749487 3.879998 2.381707 9 H 4.219868 4.766672 6.681419 4.498533 6.658721 10 H 8.085460 5.691340 2.307994 4.059198 2.580825 11 H 6.143434 3.970127 2.946295 2.779450 4.278449 12 H 6.615324 5.464669 4.279141 3.679861 3.238332 13 C 1.081938 2.130363 6.878379 4.798782 6.631446 14 C 2.125303 1.084386 5.692144 3.826523 5.415046 15 C 2.188106 3.430696 7.193147 4.946409 7.035120 16 C 3.930217 3.358139 4.878371 2.802035 4.805893 17 C 6.896001 4.763774 1.098142 2.173970 2.193612 18 C 5.603500 3.663792 2.206831 1.091987 3.309391 19 C 6.825936 4.840845 2.201657 2.793518 1.096221 20 C 4.591598 2.572806 3.350756 2.171212 3.105839 21 C 7.524680 5.879616 2.645503 3.085678 2.171822 22 N 3.375129 3.752545 6.219268 4.006743 6.133021 23 N 3.390957 2.080864 4.548776 2.669444 4.354341 24 O 2.707408 4.508262 8.339337 6.040056 8.199933 25 O 5.155048 4.391358 4.346849 2.534182 4.397422 26 O 5.506503 3.625825 3.308629 2.835729 2.044540 27 O 7.177993 4.805553 2.088989 3.293925 2.611125 28 O 5.626382 3.682305 2.953569 2.030147 4.432366 29 O 7.471385 6.119088 4.026492 4.004439 2.832639 6 7 8 9 10 6 H 0.000000 7 H 4.413521 0.000000 8 H 5.090956 1.773884 0.000000 9 H 5.282144 5.043986 6.550019 0.000000 10 H 3.667072 4.367883 3.991456 8.018269 0.000000 11 H 2.607843 4.668418 5.367489 6.668009 2.916525 12 H 4.386762 2.232014 2.803132 4.194253 5.420182 13 C 3.793229 6.310908 7.586374 3.304452 7.373614 14 C 2.444350 5.400408 6.552120 3.685484 6.038046 15 C 4.701974 6.154260 7.569550 2.072354 8.061409 16 C 3.343254 3.639566 5.068316 2.027434 6.019644 17 C 2.831983 2.637297 2.964125 6.189169 1.972922 18 C 2.161345 2.942797 3.973239 5.089460 3.214926 19 C 2.977404 2.179591 2.155669 5.749177 2.773710 20 C 1.097628 3.417793 4.306257 4.501786 3.754792 21 C 4.257789 1.099574 1.097135 5.508069 3.981451 22 N 4.382066 4.884991 6.351401 1.014739 7.351454 23 N 2.052385 4.021804 5.226179 3.239092 5.218654 24 O 5.909449 7.168471 8.620649 2.483634 9.275711 25 O 3.869054 2.626702 4.139438 2.461147 5.809880 26 O 2.062331 2.907863 3.366688 4.824197 3.634724 27 O 2.814641 4.044663 4.059649 7.233926 0.968697 28 O 2.561444 4.233494 5.230742 5.837166 3.550561 29 O 4.778523 2.072139 2.025448 5.136449 5.119147 11 12 13 14 15 11 H 0.000000 12 H 5.759271 0.000000 13 C 5.537839 5.587332 0.000000 14 C 4.328634 4.864153 1.349532 0.000000 15 C 6.328108 5.309151 1.454390 2.428939 0.000000 16 C 4.801584 3.042934 2.848355 2.417472 2.521517 17 C 2.422573 3.881406 6.035020 4.787615 6.478300 18 C 1.913521 3.942835 4.742165 3.567715 5.189126 19 C 3.717531 2.648002 5.907376 4.723835 6.214891 20 C 2.809712 3.442859 3.733927 2.466413 4.319564 21 C 4.841808 1.903131 6.508590 5.512029 6.474647 22 N 5.893872 4.079160 2.382869 2.670829 1.413607 23 N 3.832249 3.610962 2.410801 1.383357 2.848624 24 O 7.480621 6.245503 2.396614 3.576703 1.219034 25 O 5.001387 2.202874 4.073145 3.553587 3.619131 26 O 3.780133 2.468498 4.613239 3.456335 5.002159 27 O 2.049986 5.047699 6.469994 5.140209 7.181081 28 O 0.974467 5.327936 4.942906 3.822464 5.591622 29 O 5.920808 0.973401 6.453422 5.626402 6.251935 16 17 18 19 20 16 C 0.000000 17 C 4.253071 0.000000 18 C 3.177411 1.538506 0.000000 19 C 3.880189 1.533680 2.393843 0.000000 20 C 2.484931 2.376904 1.547588 2.345362 0.000000 21 C 3.979689 2.554939 3.225395 1.542178 3.376225 22 N 1.380263 5.609132 4.431163 5.243227 3.702125 23 N 1.399314 3.707976 2.549910 3.535191 1.471625 24 O 3.594318 7.664148 6.359994 7.377439 5.535983 25 O 1.225021 3.925612 3.148944 3.420166 2.822354 26 O 2.908556 2.378568 2.376800 1.448359 1.405550 27 O 5.226497 1.430314 2.351471 2.478701 2.916490 28 O 4.061504 2.475622 1.404582 3.663509 2.470238 29 O 3.917768 3.770159 4.196287 2.446258 3.889636 21 22 23 24 25 21 C 0.000000 22 N 5.268443 0.000000 23 N 4.171575 2.333810 0.000000 24 O 7.531163 2.287279 4.064437 0.000000 25 O 3.090197 2.281755 2.314608 4.566964 0.000000 26 O 2.461956 4.185677 2.366490 6.174944 2.843003 27 O 3.796612 6.526168 4.357479 8.393603 5.132156 28 O 4.582134 5.105110 3.236490 6.717070 4.273228 29 O 1.405419 5.023301 4.345915 7.210110 3.018271 26 27 28 29 26 O 0.000000 27 O 3.071663 0.000000 28 O 3.594919 2.640314 0.000000 29 O 2.752060 4.914586 5.600125 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.887844 -1.845100 -1.119198 2 1 0 1.433286 -2.164504 -1.346151 3 1 0 -3.374997 -0.364930 1.222337 4 1 0 -0.959081 -0.391203 1.604643 5 1 0 -3.165217 0.649824 -1.372340 6 1 0 -0.553107 -1.608727 -1.143030 7 1 0 -2.061189 1.777441 1.252533 8 1 0 -3.523277 2.242309 0.362108 9 1 0 2.974857 1.699592 0.980539 10 1 0 -4.174498 -1.584605 -0.566525 11 1 0 -1.886302 -2.857029 0.718469 12 1 0 -0.861460 2.701419 -0.387224 13 6 0 3.184504 -1.139451 -0.697343 14 6 0 1.851944 -1.312019 -0.822806 15 6 0 3.704419 0.021218 0.008195 16 6 0 1.308378 0.711781 0.382573 17 6 0 -2.732611 -0.614412 0.367342 18 6 0 -1.315245 -1.032336 0.795611 19 6 0 -2.460009 0.595529 -0.534823 20 6 0 -0.520629 -0.722806 -0.495824 21 6 0 -2.479405 1.925069 0.246370 22 7 0 2.676181 0.866729 0.483723 23 7 0 0.910866 -0.443457 -0.299695 24 8 0 4.874712 0.302299 0.201720 25 8 0 0.523124 1.523535 0.857030 26 8 0 -1.156428 0.363267 -1.121744 27 8 0 -3.246952 -1.746768 -0.339073 28 8 0 -1.204790 -2.368355 1.214780 29 8 0 -1.801449 2.949421 -0.436479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8442586 0.3222520 0.2599847 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1328.1466893113 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.014089616 A.U. after 11 cycles Convg = 0.9579D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000582348 RMS 0.000178119 Step number 27 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 7.88D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00362 0.00433 0.00550 0.00580 0.00700 Eigenvalues --- 0.01037 0.01443 0.02208 0.02321 0.02589 Eigenvalues --- 0.02668 0.02709 0.02776 0.02844 0.03009 Eigenvalues --- 0.03335 0.03757 0.04131 0.05097 0.05277 Eigenvalues --- 0.05341 0.05812 0.05941 0.05970 0.06222 Eigenvalues --- 0.06728 0.07083 0.07229 0.08522 0.08848 Eigenvalues --- 0.11420 0.11843 0.13182 0.14318 0.15525 Eigenvalues --- 0.15786 0.16039 0.16099 0.16369 0.17424 Eigenvalues --- 0.18201 0.20086 0.21365 0.21996 0.22473 Eigenvalues --- 0.22679 0.23427 0.24835 0.25009 0.25936 Eigenvalues --- 0.26624 0.27940 0.28915 0.29382 0.33770 Eigenvalues --- 0.33995 0.34204 0.34420 0.34734 0.35033 Eigenvalues --- 0.36990 0.37509 0.39344 0.40243 0.42197 Eigenvalues --- 0.43384 0.47309 0.48354 0.48845 0.50681 Eigenvalues --- 0.51234 0.51481 0.51745 0.52192 0.54773 Eigenvalues --- 0.57917 0.60957 0.61281 0.63700 0.93650 Eigenvalues --- 1.017441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: -0.077 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.11478 -0.01142 -0.19298 0.05907 0.03055 Cosine: 0.930 > 0.500 Length: 0.655 GDIIS step was calculated using 5 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00781694 RMS(Int)= 0.00003160 Iteration 2 RMS(Cart)= 0.00004066 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04457 -0.00024 0.00005 -0.00010 -0.00005 2.04452 R2 2.04919 -0.00017 0.00003 -0.00005 -0.00002 2.04917 R3 2.07519 -0.00007 -0.00003 -0.00022 -0.00025 2.07494 R4 2.06356 -0.00000 0.00003 -0.00024 -0.00022 2.06334 R5 2.07156 0.00001 -0.00013 -0.00022 -0.00034 2.07122 R6 2.07422 -0.00006 0.00008 0.00013 0.00021 2.07443 R7 2.07789 -0.00002 -0.00039 0.00043 0.00004 2.07794 R8 2.07328 -0.00004 0.00015 -0.00012 0.00003 2.07332 R9 1.91758 -0.00032 0.00004 -0.00011 -0.00007 1.91751 R10 1.83057 -0.00004 -0.00002 -0.00006 -0.00007 1.83050 R11 1.84148 0.00025 0.00004 0.00047 0.00052 1.84199 R12 1.83946 0.00020 0.00012 0.00035 0.00048 1.83994 R13 2.55025 -0.00006 0.00001 0.00000 0.00001 2.55026 R14 2.74840 -0.00009 0.00005 -0.00018 -0.00013 2.74826 R15 2.61416 -0.00048 0.00004 -0.00034 -0.00030 2.61386 R16 2.67133 0.00015 0.00016 0.00050 0.00066 2.67199 R17 2.30364 -0.00042 0.00004 -0.00027 -0.00023 2.30341 R18 2.60832 -0.00058 0.00000 -0.00063 -0.00063 2.60769 R19 2.64432 0.00010 -0.00039 -0.00025 -0.00064 2.64368 R20 2.31495 0.00040 0.00023 0.00058 0.00081 2.31577 R21 2.90736 0.00057 0.00020 0.00076 0.00097 2.90832 R22 2.89823 -0.00026 -0.00001 -0.00071 -0.00072 2.89751 R23 2.70290 0.00024 -0.00002 0.00043 0.00041 2.70331 R24 2.92452 0.00027 -0.00006 0.00063 0.00057 2.92509 R25 2.65428 -0.00011 0.00030 -0.00006 0.00024 2.65452 R26 2.91429 -0.00015 0.00006 0.00100 0.00107 2.91536 R27 2.73700 -0.00015 -0.00002 0.00046 0.00044 2.73744 R28 2.78097 -0.00010 0.00031 0.00085 0.00117 2.78214 R29 2.65610 0.00010 -0.00103 0.00001 -0.00102 2.65509 R30 2.65586 0.00043 -0.00011 0.00046 0.00035 2.65621 A1 2.12028 0.00003 -0.00003 -0.00006 -0.00009 2.12020 A2 2.06832 -0.00005 0.00002 0.00002 0.00004 2.06836 A3 2.09455 0.00002 0.00001 0.00003 0.00005 2.09460 A4 2.12541 0.00006 0.00019 -0.00017 0.00002 2.12543 A5 1.99704 0.00008 -0.00006 -0.00000 -0.00006 1.99697 A6 2.16071 -0.00014 -0.00014 0.00018 0.00004 2.16075 A7 1.96112 0.00006 -0.00007 -0.00003 -0.00010 1.96102 A8 2.21957 -0.00004 0.00012 0.00009 0.00020 2.21977 A9 2.10248 -0.00002 -0.00005 -0.00005 -0.00010 2.10238 A10 1.99316 0.00008 -0.00006 0.00063 0.00057 1.99374 A11 2.13229 -0.00001 0.00009 -0.00127 -0.00118 2.13111 A12 2.15772 -0.00007 -0.00003 0.00064 0.00060 2.15833 A13 1.96481 -0.00027 0.00037 -0.00068 -0.00030 1.96451 A14 1.96355 0.00011 0.00008 0.00054 0.00063 1.96418 A15 1.93268 0.00005 0.00046 -0.00022 0.00024 1.93292 A16 1.78677 -0.00003 -0.00078 0.00097 0.00018 1.78695 A17 1.82731 0.00018 -0.00032 -0.00069 -0.00101 1.82630 A18 1.98009 -0.00005 0.00008 0.00004 0.00012 1.98021 A19 1.92541 -0.00008 0.00030 0.00053 0.00083 1.92624 A20 1.91065 0.00016 0.00034 0.00077 0.00111 1.91177 A21 1.88779 -0.00006 -0.00069 -0.00000 -0.00070 1.88709 A22 1.75830 -0.00024 -0.00004 -0.00059 -0.00064 1.75766 A23 1.99753 0.00005 -0.00012 -0.00124 -0.00136 1.99617 A24 1.98111 0.00017 0.00031 0.00060 0.00092 1.98203 A25 1.95427 -0.00018 0.00164 -0.00076 0.00088 1.95514 A26 1.91369 0.00029 0.00069 -0.00033 0.00036 1.91405 A27 1.85183 -0.00003 -0.00128 0.00071 -0.00056 1.85127 A28 1.96052 0.00003 -0.00106 0.00057 -0.00048 1.96004 A29 1.84610 0.00021 -0.00039 -0.00077 -0.00117 1.84493 A30 1.93354 -0.00034 0.00035 0.00060 0.00095 1.93449 A31 1.89170 -0.00024 -0.00019 -0.00063 -0.00082 1.89087 A32 1.83442 0.00011 0.00019 -0.00147 -0.00128 1.83314 A33 1.92592 0.00015 0.00042 -0.00058 -0.00016 1.92576 A34 2.01109 0.00025 0.00028 -0.00003 0.00026 2.01134 A35 1.86910 0.00011 -0.00005 0.00138 0.00132 1.87042 A36 1.93124 -0.00038 -0.00061 0.00118 0.00057 1.93181 A37 1.87986 -0.00006 0.00007 -0.00104 -0.00096 1.87890 A38 1.92089 -0.00003 -0.00033 0.00025 -0.00009 1.92081 A39 1.93797 0.00014 -0.00137 0.00230 0.00092 1.93889 A40 1.89092 0.00009 0.00045 -0.00139 -0.00094 1.88998 A41 1.87493 0.00018 0.00169 -0.00140 0.00029 1.87522 A42 1.95646 -0.00031 -0.00038 0.00105 0.00067 1.95713 A43 2.02809 0.00002 0.00004 -0.00014 -0.00009 2.02800 A44 2.00391 0.00015 -0.00007 0.00054 0.00047 2.00438 A45 2.25109 -0.00017 0.00000 -0.00038 -0.00036 2.25073 A46 2.10537 0.00015 0.00022 -0.00034 -0.00011 2.10525 A47 2.08536 0.00043 0.00028 -0.00111 -0.00084 2.08452 A48 2.09212 -0.00057 -0.00053 0.00150 0.00097 2.09308 A49 1.92899 -0.00008 0.00024 0.00006 0.00028 1.92927 A50 1.90473 0.00010 -0.00009 0.00008 -0.00001 1.90471 A51 1.84420 0.00001 -0.00041 -0.00030 -0.00071 1.84349 A52 1.82921 -0.00022 -0.00023 -0.00002 -0.00025 1.82896 D1 0.00471 -0.00003 -0.00008 -0.00029 -0.00036 0.00435 D2 3.13790 0.00000 -0.00006 0.00018 0.00012 3.13802 D3 3.13737 -0.00001 -0.00022 -0.00028 -0.00050 3.13687 D4 -0.01262 0.00003 -0.00020 0.00019 -0.00002 -0.01264 D5 3.12284 0.00007 0.00008 0.00267 0.00275 3.12558 D6 -0.01357 0.00007 0.00046 0.00160 0.00206 -0.01151 D7 -0.01009 0.00004 0.00021 0.00267 0.00288 -0.00721 D8 3.13669 0.00005 0.00060 0.00160 0.00219 3.13889 D9 -3.12338 -0.00004 0.00028 -0.00259 -0.00231 -3.12570 D10 -0.01005 0.00007 -0.00092 -0.00066 -0.00158 -0.01163 D11 0.02605 -0.00008 0.00026 -0.00303 -0.00276 0.02329 D12 3.13939 0.00004 -0.00093 -0.00109 -0.00203 3.13736 D13 -3.13459 -0.00006 0.00038 -0.00154 -0.00116 -3.13575 D14 0.02282 -0.00009 -0.00032 -0.00330 -0.00362 0.01920 D15 0.00221 -0.00006 0.00002 -0.00055 -0.00053 0.00168 D16 -3.12357 -0.00009 -0.00068 -0.00231 -0.00299 -3.12655 D17 -3.13705 0.00002 -0.00032 -0.00094 -0.00126 -3.13832 D18 -0.01110 0.00004 0.00038 0.00079 0.00116 -0.00993 D19 0.00217 -0.00008 -0.00042 -0.00274 -0.00315 -0.00099 D20 3.12813 -0.00006 0.00028 -0.00101 -0.00073 3.12740 D21 -0.01394 0.00004 -0.00032 0.00248 0.00217 -0.01177 D22 -3.12717 -0.00009 0.00088 0.00058 0.00146 -3.12571 D23 3.13007 0.00014 -0.00022 0.00431 0.00409 3.13416 D24 0.01684 0.00001 0.00098 0.00240 0.00338 0.02022 D25 -0.71698 0.00006 -0.00068 0.00095 0.00027 -0.71671 D26 -2.73456 0.00003 -0.00116 0.00017 -0.00100 -2.73555 D27 1.41654 -0.00004 -0.00145 0.00045 -0.00099 1.41555 D28 1.39549 0.00003 -0.00087 0.00185 0.00098 1.39646 D29 -0.62209 0.00001 -0.00135 0.00106 -0.00029 -0.62238 D30 -2.75418 -0.00006 -0.00163 0.00135 -0.00029 -2.75446 D31 -2.81766 0.00003 -0.00124 0.00203 0.00079 -2.81688 D32 1.44795 0.00001 -0.00172 0.00124 -0.00048 1.44747 D33 -0.68414 -0.00006 -0.00201 0.00153 -0.00048 -0.68462 D34 -1.64565 -0.00011 0.00156 0.00311 0.00466 -1.64099 D35 0.51669 0.00016 0.00292 0.00252 0.00544 0.52213 D36 2.62807 -0.00011 0.00248 0.00309 0.00556 2.63364 D37 2.52420 0.00017 0.00155 0.00305 0.00459 2.52879 D38 -1.59664 0.00044 0.00291 0.00247 0.00537 -1.59127 D39 0.51474 0.00017 0.00247 0.00303 0.00550 0.52024 D40 0.56544 -0.00000 0.00232 0.00330 0.00562 0.57106 D41 2.72778 0.00027 0.00368 0.00272 0.00640 2.73418 D42 -1.44402 -0.00000 0.00325 0.00328 0.00653 -1.43749 D43 0.92554 0.00011 -0.00253 -0.00366 -0.00620 0.91934 D44 3.04748 -0.00007 -0.00203 -0.00502 -0.00704 3.04044 D45 -1.30170 -0.00003 -0.00310 -0.00425 -0.00735 -1.30905 D46 2.71702 -0.00005 -0.00098 -0.00533 -0.00632 2.71070 D47 0.66806 -0.00017 -0.00127 -0.00301 -0.00428 0.66378 D48 -1.48839 0.00007 -0.00062 -0.00560 -0.00622 -1.49461 D49 -1.53760 -0.00019 -0.00054 -0.00473 -0.00526 -1.54286 D50 2.69663 -0.00032 -0.00082 -0.00241 -0.00322 2.69341 D51 0.54017 -0.00008 -0.00018 -0.00499 -0.00516 0.53501 D52 0.60596 -0.00020 -0.00055 -0.00629 -0.00684 0.59911 D53 -1.44300 -0.00033 -0.00083 -0.00397 -0.00480 -1.44780 D54 2.68373 -0.00009 -0.00019 -0.00655 -0.00674 2.67699 D55 2.67167 0.00001 0.00263 0.00138 0.00401 2.67568 D56 0.51779 0.00012 0.00285 0.00155 0.00440 0.52220 D57 -1.48765 0.00028 0.00278 0.00275 0.00553 -1.48213 D58 2.80533 -0.00015 -0.00269 -0.00957 -0.01225 2.79308 D59 0.75406 -0.00011 -0.00285 -0.00764 -0.01049 0.74356 D60 -1.31183 -0.00021 -0.00499 -0.00565 -0.01064 -1.32247 D61 0.62058 -0.00015 -0.00457 -0.00874 -0.01332 0.60726 D62 -1.43069 -0.00011 -0.00474 -0.00682 -0.01156 -1.44225 D63 2.78660 -0.00021 -0.00687 -0.00483 -0.01170 2.77490 D64 -1.43975 -0.00020 -0.00362 -0.00854 -0.01216 -1.45191 D65 2.79216 -0.00016 -0.00379 -0.00661 -0.01040 2.78176 D66 0.72627 -0.00026 -0.00593 -0.00462 -0.01055 0.71573 D67 -2.26010 -0.00007 -0.00394 -0.00524 -0.00918 -2.26927 D68 -0.18156 -0.00019 -0.00287 -0.00614 -0.00901 -0.19058 D69 1.94723 -0.00023 -0.00420 -0.00559 -0.00979 1.93744 D70 -0.07843 -0.00010 -0.00120 0.00231 0.00111 -0.07731 D71 3.03513 0.00002 -0.00238 0.00421 0.00182 3.03695 D72 2.00253 -0.00018 -0.00114 0.00050 -0.00065 2.00188 D73 -1.16710 -0.00005 -0.00233 0.00239 0.00006 -1.16704 D74 -2.15742 -0.00015 -0.00149 0.00324 0.00175 -2.15567 D75 0.95614 -0.00003 -0.00267 0.00513 0.00246 0.95859 D76 1.82385 -0.00006 0.00190 0.00653 0.00843 1.83228 D77 -0.23169 0.00007 0.00193 0.00680 0.00873 -0.22296 D78 -2.43653 -0.00007 0.00201 0.00509 0.00711 -2.42942 D79 0.92990 -0.00018 -0.00450 -0.00694 -0.01144 0.91846 D80 2.98127 -0.00006 -0.00415 -0.00776 -0.01192 2.96936 D81 -1.22658 -0.00002 -0.00275 -0.00975 -0.01250 -1.23908 Item Value Threshold Converged? Maximum Force 0.000582 0.002500 YES RMS Force 0.000178 0.001667 YES Maximum Displacement 0.046164 0.010000 NO RMS Displacement 0.007818 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485562 0.000000 3 H 7.773339 5.739913 0.000000 4 H 5.746043 4.189471 2.446921 0.000000 5 H 7.487522 5.396173 2.792734 3.850518 0.000000 6 H 4.444936 2.070094 3.888211 3.032069 3.469140 7 H 7.355050 5.871119 2.507525 2.453904 3.061733 8 H 8.584749 6.845568 2.757857 3.881976 2.378391 9 H 4.220011 4.766619 6.681661 4.501907 6.654515 10 H 8.087818 5.693678 2.306295 4.058882 2.587058 11 H 6.145794 3.968283 2.946184 2.779588 4.278637 12 H 6.594384 5.452766 4.276305 3.662678 3.253343 13 C 1.081912 2.130374 6.878695 4.798853 6.632478 14 C 2.125237 1.084375 5.691923 3.825456 5.417449 15 C 2.188043 3.430657 7.194137 4.948798 7.033552 16 C 3.929742 3.357622 4.878276 2.804510 4.803883 17 C 6.896368 4.763702 1.098009 2.174938 2.193758 18 C 5.603952 3.662290 2.206969 1.091873 3.311130 19 C 6.824524 4.840962 2.201661 2.794942 1.096040 20 C 4.591323 2.571956 3.350783 2.172212 3.108407 21 C 7.515829 5.874051 2.646921 3.082287 2.172447 22 N 3.375335 3.752528 6.219311 4.009097 6.130269 23 N 3.390773 2.080674 4.548738 2.670086 4.355148 24 O 2.707471 4.508205 8.340780 6.043264 8.197175 25 O 5.154989 4.391632 4.346133 2.536682 4.395099 26 O 5.505258 3.624172 3.309034 2.840593 2.044188 27 O 7.178542 4.805490 2.089244 3.293911 2.613367 28 O 5.631069 3.682617 2.952164 2.029669 4.433817 29 O 7.449110 6.104426 4.027194 3.993302 2.838941 6 7 8 9 10 6 H 0.000000 7 H 4.413872 0.000000 8 H 5.093703 1.773290 0.000000 9 H 5.281845 5.041879 6.535958 0.000000 10 H 3.671475 4.365669 4.002180 8.019079 0.000000 11 H 2.603855 4.662791 5.371663 6.672829 2.911506 12 H 4.384704 2.228926 2.802825 4.157740 5.429983 13 C 3.791351 6.308184 7.578280 3.304517 7.375850 14 C 2.442515 5.397639 6.546228 3.685443 6.040186 15 C 4.700690 6.151943 7.558512 2.072583 8.063401 16 C 3.343210 3.637558 5.058091 2.027402 6.020597 17 C 2.834333 2.632685 2.968865 6.188960 1.973075 18 C 2.161079 2.938059 3.975186 5.091931 3.214483 19 C 2.981183 2.180041 2.155474 5.745347 2.776990 20 C 1.097741 3.416815 4.304558 4.502708 3.755920 21 C 4.257766 1.099596 1.097153 5.494768 3.987174 22 N 4.381505 4.882472 6.339134 1.014700 7.352526 23 N 2.052024 4.019356 5.219635 3.238997 5.220366 24 O 5.907953 7.166136 8.608070 2.483717 9.277727 25 O 3.870832 2.625143 4.128384 2.460303 5.810682 26 O 2.061839 2.915107 3.365904 4.826459 3.633486 27 O 2.815960 4.040862 4.066521 7.233816 0.968657 28 O 2.560027 4.227628 5.233643 5.844603 3.546505 29 O 4.772849 2.072959 2.025826 5.104687 5.127997 11 12 13 14 15 11 H 0.000000 12 H 5.749839 0.000000 13 C 5.540839 5.564418 0.000000 14 C 4.329578 4.846100 1.349539 0.000000 15 C 6.333312 5.279340 1.454318 2.428918 0.000000 16 C 4.804197 3.012167 2.847902 2.416960 2.521316 17 C 2.421979 3.879381 6.035437 4.787736 6.478947 18 C 1.913338 3.930900 4.743179 3.567724 5.191635 19 C 3.715933 2.655091 5.905648 4.722828 6.212058 20 C 2.807875 3.434582 3.733974 2.466215 4.320135 21 C 4.839367 1.903294 6.499194 5.504269 6.463160 22 N 5.897953 4.045919 2.383017 2.670825 1.413957 23 N 3.833758 3.590772 2.410695 1.383197 2.848622 24 O 7.487198 6.213453 2.396561 3.576631 1.218910 25 O 5.003241 2.168526 4.073102 3.553765 3.618931 26 O 3.775535 2.477778 4.612530 3.455531 5.002257 27 O 2.047101 5.049755 6.470543 5.140364 7.181822 28 O 0.974741 5.315421 4.948499 3.825947 5.599690 29 O 5.913503 0.973654 6.429984 5.606969 6.223583 16 17 18 19 20 16 C 0.000000 17 C 4.252757 0.000000 18 C 3.179087 1.539018 0.000000 19 C 3.877453 1.533298 2.394119 0.000000 20 C 2.485875 2.376903 1.547891 2.345342 0.000000 21 C 3.968548 2.554680 3.222038 1.542743 3.372211 22 N 1.379929 5.608922 4.433142 5.239883 3.702868 23 N 1.398975 3.708037 2.550892 3.533629 1.472243 24 O 3.594004 7.664980 6.363110 7.373956 5.536453 25 O 1.225451 3.925031 3.150326 3.418132 2.824419 26 O 2.911345 2.377389 2.377786 1.448591 1.405011 27 O 5.226071 1.430530 2.351133 2.478651 2.915292 28 O 4.066795 2.475085 1.404712 3.663251 2.471343 29 O 3.891138 3.768432 4.186876 2.447434 3.878522 21 22 23 24 25 21 C 0.000000 22 N 5.256043 0.000000 23 N 4.163155 2.333675 0.000000 24 O 7.518654 2.287420 4.064314 0.000000 25 O 3.078810 2.281086 2.315046 4.566433 0.000000 26 O 2.463421 4.187363 2.367036 6.174510 2.849429 27 O 3.798086 6.526060 4.357402 8.394591 5.131720 28 O 4.578939 5.111918 3.240827 6.726504 4.276935 29 O 1.405603 4.993672 4.325555 7.179520 2.991684 26 27 28 29 26 O 0.000000 27 O 3.066735 0.000000 28 O 3.594677 2.638301 0.000000 29 O 2.750242 4.915747 5.590949 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.882228 -1.857725 -1.110085 2 1 0 1.427144 -2.173752 -1.335279 3 1 0 -3.379608 -0.351887 1.218649 4 1 0 -0.963802 -0.389128 1.605838 5 1 0 -3.163554 0.662202 -1.374478 6 1 0 -0.555911 -1.613569 -1.137849 7 1 0 -2.058035 1.778823 1.253296 8 1 0 -3.505842 2.262893 0.351028 9 1 0 2.975533 1.696961 0.975725 10 1 0 -4.182210 -1.573873 -0.565048 11 1 0 -1.901094 -2.850377 0.717104 12 1 0 -0.831044 2.694045 -0.366881 13 6 0 3.180284 -1.148674 -0.691690 14 6 0 1.847396 -1.319541 -0.816066 15 6 0 3.702394 0.014664 0.007659 16 6 0 1.307661 0.709333 0.381454 17 6 0 -2.736979 -0.604651 0.364973 18 6 0 -1.321806 -1.028566 0.796431 19 6 0 -2.457649 0.602555 -0.538151 20 6 0 -0.524284 -0.724416 -0.494855 21 6 0 -2.465125 1.932615 0.243475 22 7 0 2.675331 0.862712 0.482242 23 7 0 0.907994 -0.446745 -0.297427 24 8 0 4.873079 0.295895 0.197788 25 8 0 0.524276 1.523490 0.855990 26 8 0 -1.157147 0.358636 -1.127738 27 8 0 -3.253958 -1.736399 -0.340928 28 8 0 -1.220081 -2.364775 1.217636 29 8 0 -1.768473 2.948615 -0.433387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8448746 0.3227218 0.2603187 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1328.5574392513 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.014119171 A.U. after 10 cycles Convg = 0.8870D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000594296 RMS 0.000144044 Step number 28 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 5.48D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00395 0.00453 0.00513 0.00610 0.00683 Eigenvalues --- 0.01013 0.01231 0.02149 0.02311 0.02589 Eigenvalues --- 0.02664 0.02709 0.02767 0.02836 0.03012 Eigenvalues --- 0.03340 0.03768 0.04241 0.05059 0.05248 Eigenvalues --- 0.05339 0.05824 0.05937 0.06217 0.06221 Eigenvalues --- 0.06636 0.07015 0.07334 0.08592 0.08696 Eigenvalues --- 0.11201 0.11801 0.13146 0.14299 0.15437 Eigenvalues --- 0.15717 0.16029 0.16097 0.16356 0.17376 Eigenvalues --- 0.17982 0.19919 0.21337 0.21640 0.22329 Eigenvalues --- 0.22507 0.23567 0.24907 0.25042 0.26103 Eigenvalues --- 0.26541 0.28049 0.28559 0.28982 0.33829 Eigenvalues --- 0.34090 0.34244 0.34403 0.34719 0.35119 Eigenvalues --- 0.36533 0.37460 0.39670 0.40223 0.42743 Eigenvalues --- 0.43071 0.47563 0.48069 0.48398 0.50477 Eigenvalues --- 0.51409 0.51484 0.51597 0.51749 0.54438 Eigenvalues --- 0.58005 0.61038 0.61275 0.62037 0.93324 Eigenvalues --- 1.016531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.48514 -0.16347 -0.81553 0.25686 0.02826 DIIS coeff's: 0.20875 Cosine: 0.730 > 0.500 Length: 0.892 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00538597 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04452 -0.00022 -0.00021 -0.00014 -0.00035 2.04417 R2 2.04917 -0.00018 -0.00015 -0.00011 -0.00026 2.04891 R3 2.07494 -0.00001 -0.00020 0.00010 -0.00010 2.07484 R4 2.06334 0.00004 -0.00016 0.00013 -0.00003 2.06331 R5 2.07122 0.00005 -0.00002 0.00006 0.00004 2.07126 R6 2.07443 -0.00014 0.00009 -0.00024 -0.00015 2.07428 R7 2.07794 -0.00003 -0.00015 0.00029 0.00014 2.07808 R8 2.07332 -0.00002 -0.00019 0.00021 0.00002 2.07333 R9 1.91751 -0.00029 -0.00025 -0.00013 -0.00038 1.91713 R10 1.83050 -0.00001 -0.00006 0.00002 -0.00004 1.83046 R11 1.84199 0.00004 0.00035 -0.00022 0.00013 1.84212 R12 1.83994 0.00004 0.00021 0.00019 0.00039 1.84033 R13 2.55026 -0.00004 0.00004 -0.00003 0.00001 2.55027 R14 2.74826 -0.00010 -0.00016 -0.00006 -0.00022 2.74805 R15 2.61386 -0.00030 -0.00050 -0.00009 -0.00059 2.61328 R16 2.67199 0.00001 0.00043 -0.00008 0.00035 2.67234 R17 2.30341 -0.00031 -0.00016 -0.00012 -0.00028 2.30313 R18 2.60769 -0.00048 -0.00059 -0.00034 -0.00092 2.60677 R19 2.64368 -0.00006 -0.00039 0.00003 -0.00036 2.64331 R20 2.31577 0.00017 0.00028 0.00022 0.00050 2.31627 R21 2.90832 0.00052 0.00154 0.00063 0.00217 2.91049 R22 2.89751 -0.00024 -0.00078 -0.00055 -0.00132 2.89619 R23 2.70331 0.00017 0.00048 0.00008 0.00056 2.70387 R24 2.92509 0.00023 0.00042 0.00037 0.00079 2.92588 R25 2.65452 -0.00024 0.00026 -0.00066 -0.00040 2.65412 R26 2.91536 -0.00002 -0.00005 0.00091 0.00086 2.91622 R27 2.73744 -0.00009 0.00062 -0.00026 0.00037 2.73781 R28 2.78214 -0.00006 -0.00021 0.00064 0.00043 2.78257 R29 2.65509 0.00031 -0.00021 0.00039 0.00018 2.65527 R30 2.65621 0.00001 0.00031 -0.00032 -0.00001 2.65619 A1 2.12020 0.00005 -0.00000 0.00019 0.00019 2.12039 A2 2.06836 -0.00005 -0.00017 -0.00021 -0.00037 2.06798 A3 2.09460 0.00001 0.00017 0.00002 0.00019 2.09478 A4 2.12543 0.00003 0.00018 -0.00008 0.00010 2.12554 A5 1.99697 0.00008 0.00017 0.00005 0.00022 1.99720 A6 2.16075 -0.00011 -0.00034 0.00003 -0.00031 2.16044 A7 1.96102 0.00003 0.00005 0.00002 0.00007 1.96109 A8 2.21977 -0.00002 0.00001 -0.00001 0.00001 2.21978 A9 2.10238 -0.00001 -0.00007 -0.00002 -0.00008 2.10230 A10 1.99374 0.00011 0.00030 0.00024 0.00054 1.99428 A11 2.13111 0.00021 0.00029 -0.00019 0.00010 2.13121 A12 2.15833 -0.00032 -0.00060 -0.00005 -0.00064 2.15768 A13 1.96451 -0.00020 -0.00073 -0.00081 -0.00155 1.96295 A14 1.96418 0.00006 0.00063 0.00028 0.00090 1.96508 A15 1.93292 0.00004 0.00038 -0.00006 0.00033 1.93325 A16 1.78695 0.00001 0.00052 0.00012 0.00067 1.78762 A17 1.82630 0.00018 -0.00061 0.00090 0.00029 1.82658 A18 1.98021 -0.00010 -0.00033 -0.00042 -0.00075 1.97946 A19 1.92624 -0.00007 0.00091 -0.00037 0.00054 1.92679 A20 1.91177 0.00017 0.00132 0.00016 0.00148 1.91324 A21 1.88709 -0.00004 -0.00069 0.00030 -0.00039 1.88670 A22 1.75766 -0.00017 -0.00094 -0.00041 -0.00133 1.75633 A23 1.99617 0.00009 -0.00112 0.00039 -0.00073 1.99544 A24 1.98203 0.00001 0.00068 -0.00013 0.00054 1.98257 A25 1.95514 -0.00017 0.00034 -0.00236 -0.00202 1.95313 A26 1.91405 0.00022 0.00073 0.00068 0.00141 1.91546 A27 1.85127 -0.00003 -0.00014 0.00032 0.00017 1.85144 A28 1.96004 -0.00005 0.00036 0.00003 0.00037 1.96041 A29 1.84493 0.00014 -0.00050 0.00030 -0.00018 1.84474 A30 1.93449 -0.00011 -0.00088 0.00106 0.00018 1.93467 A31 1.89087 -0.00019 -0.00112 -0.00009 -0.00122 1.88966 A32 1.83314 0.00003 -0.00026 0.00003 -0.00023 1.83291 A33 1.92576 0.00018 0.00101 0.00035 0.00135 1.92711 A34 2.01134 0.00028 0.00081 -0.00001 0.00079 2.01214 A35 1.87042 -0.00002 0.00017 0.00012 0.00031 1.87073 A36 1.93181 -0.00028 -0.00057 -0.00037 -0.00095 1.93086 A37 1.87890 -0.00003 -0.00017 -0.00063 -0.00080 1.87810 A38 1.92081 -0.00003 0.00045 -0.00113 -0.00067 1.92014 A39 1.93889 0.00005 0.00109 -0.00057 0.00053 1.93942 A40 1.88998 0.00009 -0.00008 0.00042 0.00034 1.89032 A41 1.87522 0.00006 -0.00095 0.00116 0.00021 1.87543 A42 1.95713 -0.00012 -0.00043 0.00078 0.00036 1.95749 A43 2.02800 0.00002 -0.00005 0.00002 -0.00002 2.02798 A44 2.00438 0.00008 0.00045 0.00008 0.00055 2.00493 A45 2.25073 -0.00010 -0.00040 -0.00009 -0.00049 2.25025 A46 2.10525 0.00006 0.00033 -0.00018 0.00015 2.10541 A47 2.08452 0.00053 0.00089 -0.00004 0.00086 2.08538 A48 2.09308 -0.00059 -0.00114 0.00032 -0.00081 2.09227 A49 1.92927 -0.00002 0.00027 -0.00020 0.00012 1.92939 A50 1.90471 0.00011 0.00031 0.00016 0.00047 1.90519 A51 1.84349 0.00005 -0.00013 0.00032 0.00019 1.84367 A52 1.82896 -0.00030 -0.00205 0.00110 -0.00095 1.82801 D1 0.00435 -0.00003 -0.00095 0.00008 -0.00088 0.00347 D2 3.13802 0.00000 0.00012 0.00092 0.00104 3.13906 D3 3.13687 -0.00000 -0.00109 0.00043 -0.00066 3.13621 D4 -0.01264 0.00002 -0.00002 0.00127 0.00125 -0.01139 D5 3.12558 0.00004 0.00452 0.00098 0.00550 3.13108 D6 -0.01151 0.00007 0.00367 0.00271 0.00637 -0.00514 D7 -0.00721 0.00002 0.00465 0.00064 0.00529 -0.00192 D8 3.13889 0.00005 0.00380 0.00236 0.00616 -3.13813 D9 -3.12570 -0.00003 -0.00416 -0.00174 -0.00589 -3.13159 D10 -0.01163 0.00008 0.00182 0.00248 0.00429 -0.00734 D11 0.02329 -0.00005 -0.00516 -0.00252 -0.00768 0.01561 D12 3.13736 0.00006 0.00082 0.00170 0.00250 3.13986 D13 -3.13575 -0.00003 -0.00203 0.00001 -0.00201 -3.13777 D14 0.01920 -0.00004 -0.00509 -0.00153 -0.00661 0.01258 D15 0.00168 -0.00005 -0.00124 -0.00158 -0.00282 -0.00114 D16 -3.12655 -0.00006 -0.00430 -0.00312 -0.00742 -3.13398 D17 -3.13832 0.00000 -0.00254 -0.00109 -0.00363 3.14124 D18 -0.00993 0.00002 0.00049 0.00043 0.00091 -0.00902 D19 -0.00099 -0.00001 -0.00374 -0.00142 -0.00516 -0.00615 D20 3.12740 -0.00000 -0.00071 0.00010 -0.00062 3.12678 D21 -0.01177 0.00003 0.00476 0.00161 0.00637 -0.00540 D22 -3.12571 -0.00009 -0.00124 -0.00263 -0.00387 -3.12958 D23 3.13416 0.00004 0.00598 0.00194 0.00792 -3.14111 D24 0.02022 -0.00008 -0.00002 -0.00229 -0.00232 0.01790 D25 -0.71671 0.00003 0.00019 -0.00018 0.00001 -0.71670 D26 -2.73555 -0.00005 -0.00119 -0.00002 -0.00121 -2.73676 D27 1.41555 -0.00000 -0.00083 0.00021 -0.00062 1.41493 D28 1.39646 0.00001 0.00089 -0.00018 0.00071 1.39718 D29 -0.62238 -0.00007 -0.00049 -0.00001 -0.00051 -0.62288 D30 -2.75446 -0.00002 -0.00013 0.00022 0.00009 -2.75438 D31 -2.81688 -0.00002 0.00051 -0.00024 0.00028 -2.81660 D32 1.44747 -0.00010 -0.00087 -0.00007 -0.00094 1.44653 D33 -0.68462 -0.00005 -0.00051 0.00016 -0.00035 -0.68497 D34 -1.64099 -0.00010 -0.00016 -0.00121 -0.00136 -1.64235 D35 0.52213 0.00002 0.00133 -0.00210 -0.00076 0.52137 D36 2.63364 -0.00005 0.00014 -0.00059 -0.00045 2.63319 D37 2.52879 0.00010 0.00007 -0.00046 -0.00037 2.52842 D38 -1.59127 0.00022 0.00156 -0.00135 0.00023 -1.59104 D39 0.52024 0.00015 0.00037 0.00016 0.00054 0.52078 D40 0.57106 -0.00007 0.00063 -0.00140 -0.00077 0.57030 D41 2.73418 0.00005 0.00212 -0.00229 -0.00017 2.73402 D42 -1.43749 -0.00002 0.00093 -0.00078 0.00014 -1.43735 D43 0.91934 0.00007 0.00696 -0.00002 0.00694 0.92628 D44 3.04044 -0.00004 0.00593 -0.00048 0.00543 3.04587 D45 -1.30905 0.00003 0.00605 -0.00002 0.00604 -1.30300 D46 2.71070 -0.00004 -0.00154 0.00009 -0.00145 2.70925 D47 0.66378 -0.00012 -0.00091 0.00012 -0.00079 0.66299 D48 -1.49461 0.00007 -0.00085 0.00052 -0.00033 -1.49495 D49 -1.54286 -0.00013 -0.00045 -0.00046 -0.00092 -1.54378 D50 2.69341 -0.00022 0.00017 -0.00043 -0.00026 2.69315 D51 0.53501 -0.00003 0.00023 -0.00003 0.00020 0.53521 D52 0.59911 -0.00012 -0.00205 -0.00032 -0.00238 0.59674 D53 -1.44780 -0.00021 -0.00143 -0.00029 -0.00172 -1.44952 D54 2.67699 -0.00002 -0.00137 0.00010 -0.00126 2.67572 D55 2.67568 0.00002 0.00459 0.00371 0.00830 2.68398 D56 0.52220 0.00007 0.00470 0.00369 0.00840 0.53059 D57 -1.48213 0.00021 0.00621 0.00404 0.01025 -1.47187 D58 2.79308 -0.00014 -0.01055 -0.00191 -0.01246 2.78061 D59 0.74356 -0.00013 -0.01057 -0.00077 -0.01133 0.73224 D60 -1.32247 -0.00018 -0.00909 -0.00293 -0.01201 -1.33449 D61 0.60726 -0.00004 -0.01181 0.00063 -0.01117 0.59609 D62 -1.44225 -0.00004 -0.01182 0.00177 -0.01003 -1.45228 D63 2.77490 -0.00009 -0.01034 -0.00039 -0.01072 2.76418 D64 -1.45191 -0.00011 -0.01080 -0.00048 -0.01130 -1.46321 D65 2.78176 -0.00011 -0.01081 0.00067 -0.01016 2.77160 D66 0.71573 -0.00016 -0.00933 -0.00150 -0.01085 0.70488 D67 -2.26927 0.00001 -0.00013 0.00233 0.00220 -2.26707 D68 -0.19058 -0.00013 -0.00006 -0.00007 -0.00012 -0.19070 D69 1.93744 -0.00017 -0.00044 0.00075 0.00032 1.93776 D70 -0.07731 -0.00011 -0.00314 -0.00419 -0.00733 -0.08464 D71 3.03695 0.00001 0.00279 -0.00001 0.00279 3.03974 D72 2.00188 -0.00016 -0.00425 -0.00429 -0.00855 1.99333 D73 -1.16704 -0.00004 0.00168 -0.00011 0.00157 -1.16548 D74 -2.15567 -0.00020 -0.00388 -0.00443 -0.00831 -2.16398 D75 0.95859 -0.00008 0.00205 -0.00025 0.00181 0.96040 D76 1.83228 -0.00012 -0.00110 0.00007 -0.00104 1.83124 D77 -0.22296 0.00002 -0.00041 -0.00008 -0.00049 -0.22345 D78 -2.42942 -0.00014 -0.00117 0.00009 -0.00108 -2.43049 D79 0.91846 -0.00009 0.00665 -0.00965 -0.00301 0.91546 D80 2.96936 -0.00007 0.00647 -0.01003 -0.00355 2.96580 D81 -1.23908 0.00000 0.00553 -0.00832 -0.00279 -1.24187 Item Value Threshold Converged? Maximum Force 0.000594 0.002500 YES RMS Force 0.000144 0.001667 YES Maximum Displacement 0.031300 0.010000 NO RMS Displacement 0.005387 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485669 0.000000 3 H 7.770610 5.737910 0.000000 4 H 5.741843 4.186273 2.447054 0.000000 5 H 7.491093 5.400004 2.791836 3.851899 0.000000 6 H 4.446511 2.072035 3.887061 3.032193 3.468950 7 H 7.363552 5.878467 2.500165 2.457871 3.061047 8 H 8.587359 6.849489 2.767074 3.890411 2.377039 9 H 4.219590 4.766565 6.680313 4.501680 6.653930 10 H 8.085989 5.691904 2.309455 4.061231 2.579490 11 H 6.135592 3.956493 2.949618 2.780665 4.276116 12 H 6.588444 5.450021 4.270098 3.648975 3.262992 13 C 1.081729 2.130323 6.876623 4.796015 6.634827 14 C 2.125200 1.084238 5.690276 3.823247 5.419871 15 C 2.187555 3.430553 7.192832 4.947792 7.034210 16 C 3.928914 3.357275 4.877880 2.805754 4.803666 17 C 6.895357 4.763220 1.097957 2.176333 2.191723 18 C 5.600538 3.659285 2.206849 1.091856 3.311219 19 C 6.826786 4.844050 2.201637 2.796890 1.096064 20 C 4.591849 2.572969 3.350411 2.173647 3.108069 21 C 7.518060 5.877254 2.647656 3.084791 2.173898 22 N 3.375180 3.752669 6.217736 4.008154 6.130468 23 N 3.390249 2.080437 4.549339 2.672717 4.354948 24 O 2.706813 4.507938 8.340116 6.043474 8.196699 25 O 5.154422 4.391155 4.344451 2.537022 4.393687 26 O 5.508843 3.628753 3.308824 2.842499 2.044500 27 O 7.177823 4.804838 2.089694 3.295350 2.609782 28 O 5.626410 3.677266 2.950880 2.029193 4.432450 29 O 7.443059 6.101509 4.026805 3.987087 2.846299 6 7 8 9 10 6 H 0.000000 7 H 4.418165 0.000000 8 H 5.095861 1.772840 0.000000 9 H 5.281617 5.051630 6.535301 0.000000 10 H 3.668323 4.360105 4.004562 8.016706 0.000000 11 H 2.596061 4.663454 5.379901 6.670301 2.915679 12 H 4.381229 2.227675 2.802431 4.139726 5.427727 13 C 3.792433 6.317090 7.580385 3.304401 7.373875 14 C 2.443613 5.406086 6.549098 3.685512 6.038214 15 C 4.701193 6.161670 7.559182 2.072579 8.061436 16 C 3.342764 3.648134 5.059344 2.027152 6.018564 17 C 2.833698 2.629010 2.974301 6.187827 1.973636 18 C 2.160479 2.939673 3.981689 5.090821 3.216285 19 C 2.981809 2.180010 2.156135 5.744113 2.773655 20 C 1.097663 3.422418 4.306955 4.502051 3.753723 21 C 4.258917 1.099672 1.097161 5.493615 3.985652 22 N 4.381604 4.892215 6.339398 1.014500 7.350219 23 N 2.051987 4.028693 5.221732 3.238785 5.218830 24 O 5.908268 7.175980 8.607681 2.483640 9.275909 25 O 3.869376 2.635207 4.128594 2.460509 5.807495 26 O 2.062811 2.920706 3.365176 4.825257 3.629370 27 O 2.814684 4.037246 4.070488 7.232830 0.968637 28 O 2.558981 4.227840 5.240257 5.845260 3.548655 29 O 4.769117 2.073382 2.025977 5.089873 5.127694 11 12 13 14 15 11 H 0.000000 12 H 5.740306 0.000000 13 C 5.532615 5.556307 0.000000 14 C 4.320879 4.839651 1.349546 0.000000 15 C 6.328475 5.266495 1.454204 2.428953 0.000000 16 C 4.801598 2.995734 2.847243 2.416628 2.520752 17 C 2.424092 3.873956 6.034618 4.787206 6.478325 18 C 1.913331 3.920240 4.740616 3.565430 5.190337 19 C 3.715582 2.656463 5.907141 4.724735 6.212164 20 C 2.803800 3.427564 3.734284 2.466765 4.320058 21 C 4.841030 1.902776 6.500847 5.506494 6.463436 22 N 5.894070 4.030355 2.383131 2.671094 1.414142 23 N 3.830754 3.579457 2.410224 1.382887 2.848256 24 O 7.484043 6.198694 2.396332 3.576505 1.218764 25 O 5.000980 2.146894 4.072704 3.553417 3.618827 26 O 3.772516 2.478061 4.614963 3.458456 5.002600 27 O 2.048744 5.047103 6.469865 5.139717 7.181347 28 O 0.974809 5.304256 4.945671 3.822990 5.599658 29 O 5.909374 0.973862 6.422264 5.600905 6.211982 16 17 18 19 20 16 C 0.000000 17 C 4.252346 0.000000 18 C 3.178746 1.540166 0.000000 19 C 3.877005 1.532598 2.395112 0.000000 20 C 2.485326 2.376794 1.548307 2.345677 0.000000 21 C 3.968827 2.554796 3.223359 1.543199 3.373172 22 N 1.379441 5.607846 4.431630 5.239396 3.702457 23 N 1.398781 3.708714 2.552078 3.533943 1.472472 24 O 3.593362 7.664669 6.362743 7.373260 5.536219 25 O 1.225715 3.923070 3.148745 3.416072 2.822791 26 O 2.910443 2.376808 2.378472 1.448787 1.405107 27 O 5.225450 1.430827 2.352550 2.477694 2.914811 28 O 4.067801 2.475307 1.404498 3.663388 2.471956 29 O 3.878694 3.766615 4.181475 2.448110 3.872536 21 22 23 24 25 21 C 0.000000 22 N 5.255756 0.000000 23 N 4.164230 2.333512 0.000000 24 O 7.518008 2.287407 4.063830 0.000000 25 O 3.077581 2.280940 2.314704 4.566341 0.000000 26 O 2.464110 4.187131 2.366527 6.173610 2.847190 27 O 3.798067 6.525139 4.357621 8.394453 5.129692 28 O 4.579722 5.111764 3.243288 6.728336 4.276617 29 O 1.405598 4.980798 4.316018 7.165777 2.977200 26 27 28 29 26 O 0.000000 27 O 3.065570 0.000000 28 O 3.595062 2.639050 0.000000 29 O 2.746856 4.915397 5.585374 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.881684 -1.865814 -1.096745 2 1 0 1.426686 -2.180743 -1.325560 3 1 0 -3.379363 -0.350090 1.218887 4 1 0 -0.963576 -0.388512 1.606919 5 1 0 -3.164993 0.660756 -1.374679 6 1 0 -0.557559 -1.614789 -1.136362 7 1 0 -2.068639 1.778638 1.255598 8 1 0 -3.505099 2.270880 0.340588 9 1 0 2.974378 1.698216 0.971932 10 1 0 -4.181737 -1.569440 -0.570795 11 1 0 -1.897997 -2.849906 0.712218 12 1 0 -0.821487 2.687395 -0.351045 13 6 0 3.179523 -1.153594 -0.684619 14 6 0 1.846723 -1.324054 -0.810559 15 6 0 3.701513 0.013560 0.008193 16 6 0 1.307191 0.709659 0.378141 17 6 0 -2.737591 -0.602589 0.364556 18 6 0 -1.321787 -1.027381 0.797178 19 6 0 -2.458331 0.603579 -0.538787 20 6 0 -0.525173 -0.724283 -0.495414 21 6 0 -2.465381 1.934703 0.241933 22 7 0 2.674250 0.862419 0.481446 23 7 0 0.907639 -0.446308 -0.300600 24 8 0 4.872092 0.297758 0.193558 25 8 0 0.522989 1.523772 0.852085 26 8 0 -1.157945 0.358702 -1.128714 27 8 0 -3.255108 -1.734216 -0.341746 28 8 0 -1.221983 -2.363397 1.218742 29 8 0 -1.757002 2.946510 -0.429000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8454755 0.3229618 0.2604235 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1328.7817819349 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.014140722 A.U. after 10 cycles Convg = 0.7552D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000258346 RMS 0.000068050 Step number 29 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 4.81D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00409 0.00452 0.00533 0.00611 0.00681 Eigenvalues --- 0.00918 0.01164 0.02049 0.02371 0.02589 Eigenvalues --- 0.02659 0.02711 0.02770 0.02828 0.03057 Eigenvalues --- 0.03357 0.03780 0.04271 0.05055 0.05234 Eigenvalues --- 0.05338 0.05809 0.05952 0.06224 0.06234 Eigenvalues --- 0.06566 0.06978 0.07276 0.08125 0.08716 Eigenvalues --- 0.11095 0.11808 0.13032 0.14251 0.15630 Eigenvalues --- 0.15690 0.15999 0.16078 0.16314 0.17343 Eigenvalues --- 0.17645 0.19935 0.21203 0.21497 0.22373 Eigenvalues --- 0.22541 0.23663 0.24881 0.25066 0.25309 Eigenvalues --- 0.26566 0.27913 0.28660 0.29514 0.33831 Eigenvalues --- 0.34155 0.34314 0.34475 0.34699 0.35081 Eigenvalues --- 0.35984 0.37614 0.39098 0.40023 0.41645 Eigenvalues --- 0.43229 0.46840 0.47654 0.48371 0.50376 Eigenvalues --- 0.51416 0.51483 0.51608 0.51963 0.54129 Eigenvalues --- 0.58025 0.60271 0.61119 0.61329 0.93302 Eigenvalues --- 1.009521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.27961 -0.06370 -0.17984 -0.20318 0.13226 DIIS coeff's: 0.01877 0.01608 Cosine: 0.957 > 0.500 Length: 0.842 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00482738 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04417 -0.00009 -0.00013 -0.00010 -0.00023 2.04394 R2 2.04891 -0.00007 -0.00009 -0.00009 -0.00018 2.04873 R3 2.07484 0.00003 -0.00006 0.00011 0.00006 2.07489 R4 2.06331 -0.00000 0.00004 -0.00002 0.00002 2.06333 R5 2.07126 0.00004 -0.00002 0.00007 0.00006 2.07132 R6 2.07428 -0.00005 -0.00005 -0.00008 -0.00012 2.07416 R7 2.07808 0.00002 0.00022 0.00012 0.00035 2.07842 R8 2.07333 -0.00004 -0.00006 -0.00001 -0.00007 2.07326 R9 1.91713 -0.00011 -0.00015 -0.00008 -0.00023 1.91689 R10 1.83046 0.00000 -0.00002 0.00000 -0.00002 1.83044 R11 1.84212 -0.00004 0.00007 -0.00006 0.00001 1.84213 R12 1.84033 -0.00003 0.00016 0.00008 0.00025 1.84058 R13 2.55027 -0.00001 0.00001 0.00003 0.00005 2.55032 R14 2.74805 -0.00006 -0.00007 -0.00015 -0.00022 2.74782 R15 2.61328 -0.00013 -0.00029 -0.00011 -0.00039 2.61288 R16 2.67234 0.00001 0.00013 0.00007 0.00019 2.67253 R17 2.30313 -0.00011 -0.00014 -0.00003 -0.00017 2.30296 R18 2.60677 -0.00026 -0.00040 -0.00036 -0.00076 2.60600 R19 2.64331 0.00005 -0.00019 0.00009 -0.00010 2.64322 R20 2.31627 0.00006 0.00023 0.00010 0.00033 2.31660 R21 2.91049 0.00001 0.00083 -0.00031 0.00052 2.91101 R22 2.89619 -0.00002 -0.00057 0.00014 -0.00043 2.89576 R23 2.70387 -0.00011 0.00019 -0.00032 -0.00013 2.70374 R24 2.92588 0.00008 0.00032 0.00018 0.00049 2.92637 R25 2.65412 -0.00015 -0.00023 -0.00024 -0.00047 2.65365 R26 2.91622 -0.00002 0.00052 0.00023 0.00076 2.91698 R27 2.73781 -0.00019 0.00013 -0.00043 -0.00030 2.73751 R28 2.78257 -0.00009 0.00031 -0.00006 0.00024 2.78281 R29 2.65527 0.00011 0.00014 0.00001 0.00015 2.65542 R30 2.65619 -0.00014 -0.00013 -0.00055 -0.00068 2.65551 A1 2.12039 0.00003 0.00008 0.00011 0.00020 2.12059 A2 2.06798 -0.00001 -0.00017 -0.00000 -0.00017 2.06781 A3 2.09478 -0.00002 0.00008 -0.00011 -0.00003 2.09475 A4 2.12554 0.00000 0.00005 -0.00017 -0.00012 2.12542 A5 1.99720 0.00003 0.00008 0.00006 0.00013 1.99733 A6 2.16044 -0.00003 -0.00013 0.00012 -0.00001 2.16043 A7 1.96109 0.00002 -0.00001 0.00004 0.00003 1.96112 A8 2.21978 -0.00000 0.00000 0.00009 0.00009 2.21987 A9 2.10230 -0.00002 0.00001 -0.00012 -0.00011 2.10219 A10 1.99428 0.00002 0.00024 0.00005 0.00029 1.99457 A11 2.13121 0.00011 -0.00003 -0.00003 -0.00007 2.13115 A12 2.15768 -0.00013 -0.00021 -0.00001 -0.00023 2.15746 A13 1.96295 -0.00006 -0.00086 0.00020 -0.00066 1.96229 A14 1.96508 0.00004 0.00032 0.00046 0.00078 1.96586 A15 1.93325 0.00002 0.00019 0.00019 0.00038 1.93363 A16 1.78762 -0.00003 0.00027 -0.00020 0.00008 1.78770 A17 1.82658 0.00001 0.00005 -0.00079 -0.00075 1.82584 A18 1.97946 0.00001 -0.00004 0.00003 -0.00001 1.97945 A19 1.92679 -0.00005 0.00016 -0.00017 -0.00001 1.92678 A20 1.91324 0.00005 0.00054 0.00023 0.00077 1.91401 A21 1.88670 -0.00000 0.00017 -0.00012 0.00005 1.88675 A22 1.75633 -0.00003 -0.00058 0.00006 -0.00052 1.75581 A23 1.99544 0.00003 -0.00042 -0.00001 -0.00044 1.99500 A24 1.98257 0.00001 0.00014 0.00004 0.00018 1.98275 A25 1.95313 -0.00005 -0.00098 -0.00027 -0.00124 1.95188 A26 1.91546 0.00012 0.00076 0.00018 0.00095 1.91641 A27 1.85144 -0.00005 0.00038 -0.00029 0.00008 1.85152 A28 1.96041 -0.00008 -0.00013 -0.00013 -0.00026 1.96014 A29 1.84474 0.00009 -0.00022 0.00020 -0.00002 1.84472 A30 1.93467 -0.00004 0.00018 0.00030 0.00049 1.93515 A31 1.88966 -0.00008 -0.00043 -0.00000 -0.00043 1.88922 A32 1.83291 0.00001 -0.00032 -0.00014 -0.00046 1.83245 A33 1.92711 0.00009 0.00070 -0.00042 0.00028 1.92739 A34 2.01214 0.00017 0.00001 0.00054 0.00055 2.01268 A35 1.87073 -0.00002 0.00023 -0.00002 0.00021 1.87094 A36 1.93086 -0.00017 -0.00017 0.00001 -0.00016 1.93070 A37 1.87810 -0.00000 -0.00054 -0.00014 -0.00068 1.87742 A38 1.92014 -0.00003 -0.00002 -0.00043 -0.00045 1.91969 A39 1.93942 -0.00000 0.00088 -0.00031 0.00057 1.94000 A40 1.89032 0.00002 -0.00048 0.00026 -0.00022 1.89010 A41 1.87543 -0.00000 -0.00052 0.00030 -0.00022 1.87520 A42 1.95749 0.00002 0.00058 0.00034 0.00092 1.95841 A43 2.02798 -0.00001 -0.00004 -0.00009 -0.00011 2.02787 A44 2.00493 0.00002 0.00021 0.00005 0.00028 2.00521 A45 2.25025 -0.00002 -0.00021 0.00003 -0.00017 2.25007 A46 2.10541 0.00002 0.00005 -0.00011 -0.00007 2.10533 A47 2.08538 0.00023 0.00026 -0.00003 0.00021 2.08559 A48 2.09227 -0.00025 -0.00022 0.00020 -0.00004 2.09223 A49 1.92939 -0.00003 0.00002 -0.00010 -0.00007 1.92932 A50 1.90519 -0.00001 0.00015 -0.00019 -0.00003 1.90515 A51 1.84367 0.00006 0.00017 0.00012 0.00028 1.84396 A52 1.82801 -0.00014 -0.00090 0.00001 -0.00089 1.82712 D1 0.00347 -0.00002 -0.00041 -0.00057 -0.00098 0.00249 D2 3.13906 -0.00002 0.00022 -0.00027 -0.00005 3.13900 D3 3.13621 -0.00002 -0.00022 -0.00053 -0.00074 3.13546 D4 -0.01139 -0.00002 0.00042 -0.00023 0.00019 -0.01121 D5 3.13108 0.00002 0.00194 0.00094 0.00288 3.13396 D6 -0.00514 -0.00002 0.00162 -0.00038 0.00123 -0.00390 D7 -0.00192 0.00002 0.00174 0.00090 0.00264 0.00073 D8 -3.13813 -0.00002 0.00143 -0.00043 0.00100 -3.13713 D9 -3.13159 0.00000 -0.00245 -0.00087 -0.00331 -3.13490 D10 -0.00734 0.00006 0.00223 0.00286 0.00510 -0.00225 D11 0.01561 -0.00000 -0.00304 -0.00114 -0.00418 0.01143 D12 3.13986 0.00006 0.00164 0.00259 0.00423 -3.13910 D13 -3.13777 -0.00002 -0.00137 -0.00123 -0.00260 -3.14037 D14 0.01258 -0.00000 -0.00163 -0.00030 -0.00193 0.01065 D15 -0.00114 0.00001 -0.00108 -0.00000 -0.00108 -0.00222 D16 -3.13398 0.00004 -0.00133 0.00092 -0.00041 -3.13439 D17 3.14124 0.00001 -0.00096 -0.00002 -0.00099 3.14025 D18 -0.00902 -0.00001 -0.00071 -0.00094 -0.00165 -0.01067 D19 -0.00615 0.00006 -0.00158 0.00065 -0.00093 -0.00708 D20 3.12678 0.00004 -0.00133 -0.00027 -0.00160 3.12519 D21 -0.00540 0.00001 0.00302 0.00163 0.00465 -0.00075 D22 -3.12958 -0.00005 -0.00168 -0.00212 -0.00379 -3.13337 D23 -3.14111 -0.00004 0.00365 0.00095 0.00460 -3.13651 D24 0.01790 -0.00010 -0.00105 -0.00280 -0.00384 0.01406 D25 -0.71670 0.00001 -0.00009 -0.00034 -0.00043 -0.71714 D26 -2.73676 -0.00001 -0.00047 -0.00056 -0.00104 -2.73780 D27 1.41493 -0.00001 -0.00005 -0.00064 -0.00069 1.41424 D28 1.39718 0.00001 0.00003 0.00018 0.00021 1.39739 D29 -0.62288 -0.00001 -0.00035 -0.00004 -0.00039 -0.62327 D30 -2.75438 -0.00001 0.00007 -0.00012 -0.00005 -2.75443 D31 -2.81660 0.00001 0.00012 -0.00018 -0.00006 -2.81666 D32 1.44653 -0.00001 -0.00026 -0.00040 -0.00067 1.44586 D33 -0.68497 -0.00001 0.00016 -0.00048 -0.00032 -0.68529 D34 -1.64235 -0.00004 0.00010 0.00028 0.00038 -1.64196 D35 0.52137 0.00003 0.00026 0.00022 0.00049 0.52186 D36 2.63319 -0.00001 0.00027 0.00065 0.00092 2.63410 D37 2.52842 0.00003 0.00079 -0.00006 0.00073 2.52916 D38 -1.59104 0.00010 0.00095 -0.00012 0.00083 -1.59021 D39 0.52078 0.00006 0.00096 0.00031 0.00126 0.52204 D40 0.57030 0.00003 0.00060 0.00096 0.00157 0.57186 D41 2.73402 0.00009 0.00076 0.00090 0.00167 2.73569 D42 -1.43735 0.00006 0.00077 0.00133 0.00210 -1.43525 D43 0.92628 0.00005 -0.00092 0.00132 0.00041 0.92669 D44 3.04587 -0.00001 -0.00181 0.00118 -0.00063 3.04523 D45 -1.30300 -0.00003 -0.00148 0.00051 -0.00097 -1.30397 D46 2.70925 -0.00001 -0.00127 0.00050 -0.00077 2.70848 D47 0.66299 -0.00007 -0.00057 0.00035 -0.00022 0.66277 D48 -1.49495 0.00005 -0.00054 -0.00000 -0.00055 -1.49550 D49 -1.54378 -0.00006 -0.00117 0.00043 -0.00074 -1.54452 D50 2.69315 -0.00012 -0.00047 0.00028 -0.00019 2.69296 D51 0.53521 -0.00000 -0.00044 -0.00008 -0.00052 0.53469 D52 0.59674 -0.00004 -0.00198 0.00047 -0.00151 0.59523 D53 -1.44952 -0.00011 -0.00128 0.00032 -0.00096 -1.45048 D54 2.67572 0.00001 -0.00125 -0.00004 -0.00129 2.67443 D55 2.68398 -0.00001 0.00148 -0.00069 0.00078 2.68476 D56 0.53059 0.00004 0.00143 -0.00037 0.00106 0.53165 D57 -1.47187 0.00005 0.00238 -0.00046 0.00191 -1.46996 D58 2.78061 -0.00007 -0.01044 -0.00043 -0.01087 2.76974 D59 0.73224 -0.00006 -0.00950 -0.00016 -0.00966 0.72257 D60 -1.33449 -0.00008 -0.00890 -0.00090 -0.00979 -1.34428 D61 0.59609 -0.00004 -0.00965 -0.00013 -0.00977 0.58632 D62 -1.45228 -0.00003 -0.00870 0.00014 -0.00856 -1.46085 D63 2.76418 -0.00005 -0.00810 -0.00060 -0.00870 2.75548 D64 -1.46321 -0.00007 -0.00940 -0.00049 -0.00990 -1.47311 D65 2.77160 -0.00006 -0.00846 -0.00023 -0.00869 2.76291 D66 0.70488 -0.00008 -0.00786 -0.00097 -0.00882 0.69606 D67 -2.26707 -0.00001 -0.00010 -0.00002 -0.00012 -2.26719 D68 -0.19070 -0.00005 -0.00115 -0.00037 -0.00152 -0.19221 D69 1.93776 -0.00011 -0.00135 -0.00023 -0.00157 1.93618 D70 -0.08464 -0.00009 -0.00519 -0.00258 -0.00777 -0.09241 D71 3.03974 -0.00003 -0.00055 0.00112 0.00058 3.04032 D72 1.99333 -0.00008 -0.00594 -0.00238 -0.00832 1.98502 D73 -1.16548 -0.00002 -0.00129 0.00132 0.00003 -1.16545 D74 -2.16398 -0.00012 -0.00575 -0.00201 -0.00776 -2.17174 D75 0.96040 -0.00006 -0.00111 0.00169 0.00059 0.96099 D76 1.83124 -0.00003 0.00082 0.00008 0.00091 1.83215 D77 -0.22345 0.00003 0.00082 0.00033 0.00115 -0.22230 D78 -2.43049 -0.00006 0.00075 -0.00033 0.00042 -2.43007 D79 0.91546 -0.00004 -0.00048 -0.00153 -0.00202 0.91344 D80 2.96580 -0.00004 -0.00097 -0.00169 -0.00266 2.96314 D81 -1.24187 -0.00001 -0.00155 -0.00099 -0.00254 -1.24441 Item Value Threshold Converged? Maximum Force 0.000258 0.002500 YES RMS Force 0.000068 0.001667 YES Maximum Displacement 0.028177 0.010000 NO RMS Displacement 0.004828 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485653 0.000000 3 H 7.767012 5.735309 0.000000 4 H 5.736470 4.182563 2.446833 0.000000 5 H 7.495441 5.403466 2.791208 3.851950 0.000000 6 H 4.446862 2.072516 3.886780 3.032395 3.469625 7 H 7.369030 5.882653 2.493950 2.458259 3.060440 8 H 8.588808 6.851180 2.774106 3.894626 2.375190 9 H 4.219244 4.766299 6.680207 4.501777 6.654129 10 H 8.083744 5.689892 2.309837 4.061035 2.578588 11 H 6.128216 3.950010 2.949127 2.780787 4.274964 12 H 6.585014 5.447607 4.265109 3.635607 3.271190 13 C 1.081606 2.130195 6.874058 4.792145 6.637987 14 C 2.125234 1.084140 5.688242 3.820287 5.422422 15 C 2.187242 3.430313 7.191295 4.945597 7.036083 16 C 3.928447 3.357018 4.878722 2.807665 4.803513 17 C 6.893286 4.761735 1.097986 2.176578 2.190657 18 C 5.595932 3.655665 2.206646 1.091868 3.311051 19 C 6.828755 4.845807 2.202006 2.797161 1.096094 20 C 4.591965 2.573178 3.350357 2.174449 3.108090 21 C 7.519316 5.878463 2.648257 3.084209 2.174967 22 N 3.375033 3.752516 6.217269 4.007769 6.131011 23 N 3.390026 2.080263 4.549838 2.674353 4.354924 24 O 2.706509 4.507667 8.338306 6.040966 8.198623 25 O 5.154115 4.390963 4.346277 2.540987 4.391911 26 O 5.513176 3.632273 3.309068 2.843787 2.044450 27 O 7.174589 4.802010 2.089923 3.294972 2.608717 28 O 5.618700 3.670854 2.949772 2.029023 4.431549 29 O 7.439383 6.098837 4.026291 3.979488 2.852505 6 7 8 9 10 6 H 0.000000 7 H 4.420923 0.000000 8 H 5.096942 1.772512 0.000000 9 H 5.281242 5.059608 6.534339 0.000000 10 H 3.667080 4.356037 4.008808 8.015831 0.000000 11 H 2.594626 4.661131 5.384100 6.669827 2.914265 12 H 4.378270 2.226547 2.801536 4.125045 5.428867 13 C 3.792573 6.323044 7.581349 3.304232 7.371969 14 C 2.443718 5.411354 6.550118 3.685330 6.036421 15 C 4.701044 6.168694 7.559249 2.072505 8.059924 16 C 3.342492 3.656097 5.059072 2.026869 6.018090 17 C 2.833631 2.625500 2.978254 6.187477 1.973544 18 C 2.160337 2.939330 3.985355 5.090363 3.215914 19 C 2.982233 2.180168 2.156289 5.743642 2.773822 20 C 1.097599 3.425972 4.307756 4.501866 3.752657 21 C 4.259226 1.099855 1.097122 5.492365 3.986752 22 N 4.381310 4.899769 6.338788 1.014377 7.349142 23 N 2.051701 4.034837 5.221890 3.238594 5.218006 24 O 5.908057 7.183047 8.607466 2.483427 9.274267 25 O 3.868939 2.643962 4.127338 2.460356 5.807326 26 O 2.063030 2.925852 3.364137 4.825950 3.628082 27 O 2.813191 4.033781 4.074216 7.231512 0.968629 28 O 2.558407 4.226126 5.244228 5.845272 3.547249 29 O 4.765946 2.073610 2.025477 5.077610 5.130828 11 12 13 14 15 11 H 0.000000 12 H 5.732579 0.000000 13 C 5.527312 5.550744 0.000000 14 C 4.316294 4.834407 1.349570 0.000000 15 C 6.325484 5.257283 1.454086 2.428851 0.000000 16 C 4.802212 2.980832 2.846892 2.416353 2.520376 17 C 2.424063 3.869662 6.033082 4.785958 6.477304 18 C 1.913312 3.910638 4.737164 3.562520 5.188237 19 C 3.715198 2.657928 5.908499 4.725873 6.212707 20 C 2.803244 3.421578 3.734368 2.466847 4.320014 21 C 4.840665 1.901933 6.501559 5.507085 6.463307 22 N 5.893070 4.017267 2.383138 2.671032 1.414243 23 N 3.831053 3.569512 2.410052 1.382678 2.848057 24 O 7.480811 6.189388 2.396201 3.576363 1.218676 25 O 5.002984 2.124595 4.072516 3.553224 3.618662 26 O 3.771715 2.479726 4.618380 3.461370 5.004791 27 O 2.047671 5.045239 6.467154 5.137224 7.179214 28 O 0.974813 5.294000 4.940253 3.818469 5.596865 29 O 5.905434 0.973992 6.416828 5.595820 6.203533 16 17 18 19 20 16 C 0.000000 17 C 4.252718 0.000000 18 C 3.179523 1.540440 0.000000 19 C 3.876572 1.532368 2.395223 0.000000 20 C 2.485367 2.376692 1.548569 2.345552 0.000000 21 C 3.967831 2.554713 3.222944 1.543599 3.372923 22 N 1.379038 5.607345 4.430834 5.239152 3.702324 23 N 1.398730 3.709012 2.552850 3.533689 1.472600 24 O 3.592858 7.663457 6.360426 7.373716 5.536076 25 O 1.225890 3.923779 3.150664 3.414473 2.822580 26 O 2.910623 2.376482 2.378934 1.448630 1.405187 27 O 5.224676 1.430756 2.352040 2.477430 2.913461 28 O 4.069209 2.474989 1.404250 3.663019 2.472121 29 O 3.867024 3.765123 4.175895 2.448913 3.867204 21 22 23 24 25 21 C 0.000000 22 N 5.254796 0.000000 23 N 4.163639 2.333350 0.000000 24 O 7.517723 2.287349 4.063538 0.000000 25 O 3.075125 2.280690 2.314670 4.566027 0.000000 26 O 2.464729 4.188142 2.366569 6.175761 2.845809 27 O 3.798363 6.523610 4.356590 8.392167 5.129376 28 O 4.578964 5.111234 3.244587 6.725274 4.279544 29 O 1.405237 4.969744 4.307340 7.157020 2.961503 26 27 28 29 26 O 0.000000 27 O 3.063970 0.000000 28 O 3.595039 2.637867 0.000000 29 O 2.745026 4.915701 5.579594 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.880577 -1.873762 -1.083770 2 1 0 1.425711 -2.185483 -1.318147 3 1 0 -3.378679 -0.350334 1.220322 4 1 0 -0.962815 -0.387038 1.606640 5 1 0 -3.167911 0.659343 -1.373319 6 1 0 -0.558442 -1.615038 -1.136336 7 1 0 -2.076830 1.776518 1.258744 8 1 0 -3.504554 2.275489 0.334390 9 1 0 2.973741 1.700835 0.966089 10 1 0 -4.181073 -1.571211 -0.568803 11 1 0 -1.896716 -2.848997 0.712569 12 1 0 -0.815161 2.681955 -0.336840 13 6 0 3.178494 -1.157973 -0.678065 14 6 0 1.845712 -1.326862 -0.806553 15 6 0 3.700607 0.012282 0.009151 16 6 0 1.306814 0.712319 0.372467 17 6 0 -2.737650 -0.602167 0.365199 18 6 0 -1.321160 -1.026271 0.797228 19 6 0 -2.459585 0.603566 -0.538703 20 6 0 -0.526095 -0.723639 -0.496739 21 6 0 -2.465672 1.935048 0.242205 22 7 0 2.673437 0.864059 0.477639 23 7 0 0.906977 -0.444483 -0.304575 24 8 0 4.871078 0.296127 0.195168 25 8 0 0.522506 1.528221 0.843605 26 8 0 -1.160374 0.358218 -1.130638 27 8 0 -3.254045 -1.734635 -0.340432 28 8 0 -1.221185 -2.361893 1.219173 29 8 0 -1.749172 2.944321 -0.423141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8459594 0.3232474 0.2605137 279 basis functions, 524 primitive gaussians, 279 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1329.0361742153 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) (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) = -911.014147198 A.U. after 10 cycles Convg = 0.6431D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000146063 RMS 0.000025569 Step number 30 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.53D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00406 0.00472 0.00530 0.00623 0.00673 Eigenvalues --- 0.00896 0.01144 0.02001 0.02312 0.02586 Eigenvalues --- 0.02660 0.02704 0.02789 0.02824 0.03050 Eigenvalues --- 0.03356 0.03778 0.04233 0.05111 0.05163 Eigenvalues --- 0.05329 0.05799 0.05960 0.06087 0.06226 Eigenvalues --- 0.06504 0.06935 0.07273 0.07927 0.08646 Eigenvalues --- 0.11015 0.11802 0.13207 0.14146 0.15639 Eigenvalues --- 0.15649 0.15989 0.16079 0.16342 0.17336 Eigenvalues --- 0.17761 0.19661 0.20795 0.21506 0.22405 Eigenvalues --- 0.22568 0.23482 0.24799 0.25077 0.25231 Eigenvalues --- 0.26582 0.27891 0.28584 0.29503 0.33816 Eigenvalues --- 0.33871 0.34225 0.34421 0.34693 0.35078 Eigenvalues --- 0.35851 0.37666 0.38096 0.39364 0.41714 Eigenvalues --- 0.43177 0.46419 0.47360 0.48372 0.50240 Eigenvalues --- 0.51344 0.51477 0.51516 0.51809 0.53892 Eigenvalues --- 0.57765 0.59871 0.61072 0.61309 0.93371 Eigenvalues --- 1.007411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.11723 0.00174 -0.18648 0.01859 0.10204 DIIS coeff's: -0.03304 0.00684 -0.02691 Cosine: 0.912 > 0.500 Length: 0.977 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00164317 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04394 -0.00000 -0.00004 -0.00001 -0.00005 2.04389 R2 2.04873 -0.00000 -0.00003 -0.00002 -0.00004 2.04869 R3 2.07489 0.00001 0.00004 -0.00002 0.00002 2.07491 R4 2.06333 0.00000 0.00006 -0.00002 0.00004 2.06337 R5 2.07132 0.00002 0.00002 0.00004 0.00006 2.07138 R6 2.07416 0.00001 -0.00006 0.00005 -0.00001 2.07415 R7 2.07842 0.00001 0.00009 0.00002 0.00011 2.07854 R8 2.07326 0.00000 0.00002 -0.00002 0.00000 2.07326 R9 1.91689 0.00000 -0.00004 0.00000 -0.00003 1.91686 R10 1.83044 0.00002 0.00000 0.00003 0.00003 1.83048 R11 1.84213 -0.00004 -0.00007 -0.00002 -0.00010 1.84203 R12 1.84058 -0.00001 0.00003 0.00002 0.00006 1.84064 R13 2.55032 0.00001 0.00000 0.00003 0.00003 2.55035 R14 2.74782 -0.00001 -0.00001 -0.00007 -0.00008 2.74774 R15 2.61288 -0.00001 -0.00005 -0.00001 -0.00007 2.61282 R16 2.67253 0.00002 -0.00002 0.00006 0.00004 2.67257 R17 2.30296 0.00001 -0.00003 0.00002 -0.00001 2.30295 R18 2.60600 -0.00007 -0.00011 -0.00015 -0.00026 2.60574 R19 2.64322 0.00005 0.00002 0.00005 0.00006 2.64328 R20 2.31660 0.00001 0.00004 0.00003 0.00007 2.31667 R21 2.91101 -0.00001 0.00009 -0.00005 0.00004 2.91105 R22 2.89576 0.00005 -0.00011 0.00021 0.00010 2.89585 R23 2.70374 -0.00003 -0.00006 -0.00003 -0.00009 2.70365 R24 2.92637 -0.00002 0.00009 -0.00009 0.00000 2.92638 R25 2.65365 -0.00004 -0.00018 0.00001 -0.00017 2.65348 R26 2.91698 0.00003 0.00020 0.00013 0.00033 2.91731 R27 2.73751 -0.00015 -0.00013 -0.00026 -0.00039 2.73712 R28 2.78281 -0.00005 0.00013 -0.00009 0.00003 2.78284 R29 2.65542 0.00002 0.00010 0.00003 0.00013 2.65555 R30 2.65551 -0.00005 -0.00017 -0.00011 -0.00028 2.65523 A1 2.12059 0.00000 0.00006 -0.00002 0.00004 2.12063 A2 2.06781 0.00000 -0.00006 0.00006 -0.00001 2.06780 A3 2.09475 -0.00001 0.00000 -0.00004 -0.00003 2.09472 A4 2.12542 0.00000 -0.00001 -0.00005 -0.00006 2.12536 A5 1.99733 0.00001 0.00002 0.00001 0.00002 1.99735 A6 2.16043 -0.00001 -0.00001 0.00004 0.00004 2.16046 A7 1.96112 0.00001 -0.00001 0.00000 -0.00000 1.96112 A8 2.21987 0.00001 0.00001 0.00008 0.00009 2.21996 A9 2.10219 -0.00002 -0.00000 -0.00009 -0.00009 2.10210 A10 1.99457 -0.00001 0.00003 0.00002 0.00005 1.99461 A11 2.13115 0.00005 0.00002 0.00001 0.00003 2.13118 A12 2.15746 -0.00004 -0.00005 -0.00002 -0.00008 2.15738 A13 1.96229 -0.00000 -0.00025 0.00017 -0.00008 1.96221 A14 1.96586 0.00000 0.00009 -0.00014 -0.00005 1.96581 A15 1.93363 -0.00001 0.00009 -0.00008 0.00001 1.93364 A16 1.78770 -0.00002 -0.00004 -0.00008 -0.00013 1.78757 A17 1.82584 0.00004 0.00006 0.00015 0.00021 1.82605 A18 1.97945 -0.00000 0.00002 0.00002 0.00004 1.97949 A19 1.92678 -0.00001 -0.00014 0.00012 -0.00002 1.92676 A20 1.91401 0.00001 0.00007 -0.00006 0.00002 1.91403 A21 1.88675 -0.00001 0.00017 -0.00018 -0.00001 1.88674 A22 1.75581 -0.00001 -0.00008 -0.00006 -0.00015 1.75566 A23 1.99500 0.00004 0.00005 0.00018 0.00023 1.99523 A24 1.98275 -0.00001 -0.00009 0.00002 -0.00007 1.98267 A25 1.95188 0.00000 -0.00052 0.00027 -0.00025 1.95163 A26 1.91641 0.00002 0.00032 -0.00013 0.00019 1.91660 A27 1.85152 -0.00001 0.00008 0.00008 0.00017 1.85169 A28 1.96014 -0.00003 -0.00013 -0.00007 -0.00020 1.95994 A29 1.84472 0.00001 0.00006 -0.00024 -0.00018 1.84454 A30 1.93515 0.00000 0.00019 0.00010 0.00029 1.93544 A31 1.88922 -0.00002 -0.00002 0.00004 0.00002 1.88925 A32 1.83245 0.00002 -0.00001 0.00001 -0.00001 1.83244 A33 1.92739 0.00003 0.00017 -0.00012 0.00005 1.92744 A34 2.01268 0.00004 -0.00001 0.00012 0.00012 2.01280 A35 1.87094 -0.00001 0.00001 -0.00012 -0.00011 1.87083 A36 1.93070 -0.00006 -0.00013 0.00006 -0.00007 1.93064 A37 1.87742 0.00000 -0.00016 -0.00010 -0.00026 1.87716 A38 1.91969 -0.00002 -0.00021 -0.00001 -0.00021 1.91947 A39 1.94000 -0.00001 -0.00002 0.00022 0.00020 1.94019 A40 1.89010 -0.00000 -0.00002 -0.00013 -0.00015 1.88995 A41 1.87520 0.00001 0.00017 -0.00011 0.00005 1.87526 A42 1.95841 0.00001 0.00024 0.00011 0.00035 1.95876 A43 2.02787 -0.00001 -0.00001 -0.00005 -0.00006 2.02782 A44 2.00521 -0.00000 0.00000 0.00002 0.00003 2.00523 A45 2.25007 0.00001 -0.00000 0.00002 0.00002 2.25009 A46 2.10533 0.00000 -0.00001 -0.00005 -0.00007 2.10526 A47 2.08559 0.00006 0.00005 -0.00005 -0.00001 2.08558 A48 2.09223 -0.00007 -0.00001 0.00012 0.00010 2.09233 A49 1.92932 0.00002 -0.00005 0.00018 0.00012 1.92944 A50 1.90515 0.00002 -0.00001 0.00013 0.00011 1.90526 A51 1.84396 -0.00000 0.00017 -0.00008 0.00009 1.84404 A52 1.82712 0.00006 -0.00000 0.00022 0.00022 1.82734 D1 0.00249 -0.00000 -0.00011 -0.00007 -0.00018 0.00231 D2 3.13900 0.00000 0.00006 0.00027 0.00033 3.13934 D3 3.13546 0.00000 0.00002 -0.00000 0.00002 3.13549 D4 -0.01121 0.00001 0.00020 0.00034 0.00054 -0.01067 D5 3.13396 -0.00002 0.00018 -0.00061 -0.00042 3.13353 D6 -0.00390 -0.00000 0.00012 -0.00011 0.00001 -0.00389 D7 0.00073 -0.00003 0.00006 -0.00068 -0.00062 0.00010 D8 -3.13713 -0.00001 -0.00001 -0.00018 -0.00019 -3.13732 D9 -3.13490 0.00002 -0.00042 0.00024 -0.00018 -3.13508 D10 -0.00225 0.00004 0.00112 0.00175 0.00287 0.00063 D11 0.01143 0.00001 -0.00058 -0.00008 -0.00066 0.01077 D12 -3.13910 0.00003 0.00096 0.00143 0.00239 -3.13671 D13 -3.14037 0.00001 -0.00034 -0.00003 -0.00037 -3.14074 D14 0.01065 0.00003 0.00008 0.00091 0.00099 0.01164 D15 -0.00222 -0.00001 -0.00028 -0.00049 -0.00077 -0.00300 D16 -3.13439 0.00002 0.00014 0.00045 0.00059 -3.13380 D17 3.14025 0.00001 -0.00001 0.00024 0.00024 3.14049 D18 -0.01067 -0.00002 -0.00042 -0.00069 -0.00111 -0.01178 D19 -0.00708 0.00003 0.00006 0.00046 0.00052 -0.00656 D20 3.12519 0.00000 -0.00036 -0.00047 -0.00083 3.12436 D21 -0.00075 -0.00000 0.00064 0.00021 0.00085 0.00010 D22 -3.13337 -0.00003 -0.00091 -0.00131 -0.00221 -3.13558 D23 -3.13651 -0.00003 0.00058 -0.00001 0.00056 -3.13594 D24 0.01406 -0.00005 -0.00097 -0.00153 -0.00250 0.01156 D25 -0.71714 0.00001 -0.00011 -0.00035 -0.00046 -0.71759 D26 -2.73780 0.00001 -0.00010 -0.00030 -0.00039 -2.73819 D27 1.41424 0.00001 0.00004 -0.00037 -0.00032 1.41391 D28 1.39739 -0.00001 -0.00015 -0.00048 -0.00064 1.39675 D29 -0.62327 -0.00001 -0.00014 -0.00043 -0.00057 -0.62384 D30 -2.75443 -0.00000 0.00000 -0.00050 -0.00050 -2.75493 D31 -2.81666 -0.00001 -0.00013 -0.00043 -0.00056 -2.81722 D32 1.44586 -0.00001 -0.00011 -0.00038 -0.00050 1.44537 D33 -0.68529 -0.00000 0.00003 -0.00045 -0.00043 -0.68572 D34 -1.64196 0.00000 -0.00008 0.00072 0.00064 -1.64133 D35 0.52186 0.00001 -0.00015 0.00070 0.00054 0.52240 D36 2.63410 0.00001 0.00005 0.00062 0.00067 2.63477 D37 2.52916 0.00002 0.00020 0.00064 0.00083 2.52999 D38 -1.59021 0.00003 0.00013 0.00061 0.00074 -1.58947 D39 0.52204 0.00002 0.00032 0.00054 0.00086 0.52291 D40 0.57186 -0.00001 0.00014 0.00050 0.00064 0.57251 D41 2.73569 0.00000 0.00007 0.00048 0.00055 2.73623 D42 -1.43525 -0.00001 0.00027 0.00041 0.00067 -1.43458 D43 0.92669 0.00000 -0.00069 0.00091 0.00022 0.92691 D44 3.04523 0.00002 -0.00090 0.00116 0.00026 3.04549 D45 -1.30397 0.00001 -0.00091 0.00115 0.00025 -1.30373 D46 2.70848 -0.00000 -0.00008 0.00023 0.00015 2.70863 D47 0.66277 -0.00004 -0.00005 0.00012 0.00007 0.66284 D48 -1.49550 0.00002 0.00011 0.00004 0.00016 -1.49534 D49 -1.54452 -0.00001 -0.00026 0.00032 0.00006 -1.54446 D50 2.69296 -0.00005 -0.00022 0.00020 -0.00002 2.69294 D51 0.53469 0.00001 -0.00006 0.00013 0.00007 0.53476 D52 0.59523 0.00002 -0.00029 0.00050 0.00020 0.59543 D53 -1.45048 -0.00002 -0.00026 0.00038 0.00012 -1.45036 D54 2.67443 0.00004 -0.00010 0.00031 0.00021 2.67465 D55 2.68476 0.00002 0.00012 0.00106 0.00117 2.68594 D56 0.53165 0.00002 0.00014 0.00091 0.00105 0.53270 D57 -1.46996 0.00001 0.00027 0.00087 0.00114 -1.46883 D58 2.76974 -0.00001 -0.00236 -0.00026 -0.00261 2.76713 D59 0.72257 -0.00000 -0.00203 -0.00006 -0.00209 0.72048 D60 -1.34428 -0.00003 -0.00237 0.00010 -0.00227 -1.34655 D61 0.58632 -0.00001 -0.00182 -0.00046 -0.00228 0.58404 D62 -1.46085 -0.00000 -0.00150 -0.00026 -0.00176 -1.46261 D63 2.75548 -0.00002 -0.00183 -0.00010 -0.00194 2.75355 D64 -1.47311 -0.00001 -0.00194 -0.00018 -0.00212 -1.47523 D65 2.76291 0.00000 -0.00162 0.00001 -0.00160 2.76131 D66 0.69606 -0.00002 -0.00195 0.00018 -0.00177 0.69428 D67 -2.26719 -0.00003 0.00017 -0.00072 -0.00054 -2.26774 D68 -0.19221 -0.00002 -0.00036 -0.00048 -0.00084 -0.19305 D69 1.93618 -0.00005 -0.00037 -0.00066 -0.00103 1.93516 D70 -0.09241 -0.00003 -0.00208 -0.00062 -0.00270 -0.09511 D71 3.04032 -0.00001 -0.00055 0.00087 0.00033 3.04064 D72 1.98502 -0.00001 -0.00212 -0.00049 -0.00261 1.98241 D73 -1.16545 0.00001 -0.00059 0.00100 0.00042 -1.16503 D74 -2.17174 -0.00005 -0.00220 -0.00051 -0.00272 -2.17445 D75 0.96099 -0.00002 -0.00067 0.00098 0.00031 0.96130 D76 1.83215 0.00000 0.00031 0.00014 0.00046 1.83261 D77 -0.22230 0.00001 0.00024 0.00023 0.00047 -0.22183 D78 -2.43007 0.00001 0.00032 0.00012 0.00044 -2.42963 D79 0.91344 -0.00002 -0.00133 0.00038 -0.00095 0.91249 D80 2.96314 -0.00001 -0.00144 0.00032 -0.00112 2.96202 D81 -1.24441 0.00000 -0.00122 0.00014 -0.00107 -1.24548 Item Value Threshold Converged? Maximum Force 0.000146 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.008660 0.010000 YES RMS Displacement 0.001643 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,13) 1.0816 -DE/DX = 0.0 ! ! R2 R(2,14) 1.0841 -DE/DX = 0.0 ! ! R3 R(3,17) 1.098 -DE/DX = 0.0 ! ! R4 R(4,18) 1.0919 -DE/DX = 0.0 ! ! R5 R(5,19) 1.0961 -DE/DX = 0.0 ! ! R6 R(6,20) 1.0976 -DE/DX = 0.0 ! ! R7 R(7,21) 1.0999 -DE/DX = 0.0 ! ! R8 R(8,21) 1.0971 -DE/DX = 0.0 ! ! R9 R(9,22) 1.0144 -DE/DX = 0.0 ! ! R10 R(10,27) 0.9686 -DE/DX = 0.0 ! ! R11 R(11,28) 0.9748 -DE/DX = 0.0 ! ! R12 R(12,29) 0.974 -DE/DX = 0.0 ! ! R13 R(13,14) 1.3496 -DE/DX = 0.0 ! ! R14 R(13,15) 1.4541 -DE/DX = 0.0 ! ! R15 R(14,23) 1.3827 -DE/DX = 0.0 ! ! R16 R(15,22) 1.4142 -DE/DX = 0.0 ! ! R17 R(15,24) 1.2187 -DE/DX = 0.0 ! ! R18 R(16,22) 1.379 -DE/DX = -0.0001 ! ! R19 R(16,23) 1.3987 -DE/DX = 0.0 ! ! R20 R(16,25) 1.2259 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5404 -DE/DX = 0.0 ! ! R22 R(17,19) 1.5324 -DE/DX = 0.0 ! ! R23 R(17,27) 1.4308 -DE/DX = 0.0 ! ! R24 R(18,20) 1.5486 -DE/DX = 0.0 ! ! R25 R(18,28) 1.4042 -DE/DX = 0.0 ! ! R26 R(19,21) 1.5436 -DE/DX = 0.0 ! ! R27 R(19,26) 1.4486 -DE/DX = -0.0001 ! ! R28 R(20,23) 1.4726 -DE/DX = -0.0001 ! ! R29 R(20,26) 1.4052 -DE/DX = 0.0 ! ! R30 R(21,29) 1.4052 -DE/DX = 0.0 ! ! A1 A(1,13,14) 121.5006 -DE/DX = 0.0 ! ! A2 A(1,13,15) 118.477 -DE/DX = 0.0 ! ! A3 A(14,13,15) 120.0206 -DE/DX = 0.0 ! ! A4 A(2,14,13) 121.7777 -DE/DX = 0.0 ! ! A5 A(2,14,23) 114.4385 -DE/DX = 0.0 ! ! A6 A(13,14,23) 123.7833 -DE/DX = 0.0 ! ! A7 A(13,15,22) 112.364 -DE/DX = 0.0 ! ! A8 A(13,15,24) 127.1893 -DE/DX = 0.0 ! ! A9 A(22,15,24) 120.4464 -DE/DX = 0.0 ! ! A10 A(22,16,23) 114.2803 -DE/DX = 0.0 ! ! A11 A(22,16,25) 122.1057 -DE/DX = 0.0001 ! ! A12 A(23,16,25) 123.6131 -DE/DX = 0.0 ! ! A13 A(3,17,18) 112.4309 -DE/DX = 0.0 ! ! A14 A(3,17,19) 112.6357 -DE/DX = 0.0 ! ! A15 A(3,17,27) 110.7889 -DE/DX = 0.0 ! ! A16 A(18,17,19) 102.4274 -DE/DX = 0.0 ! ! A17 A(18,17,27) 104.6128 -DE/DX = 0.0 ! ! A18 A(19,17,27) 113.4142 -DE/DX = 0.0 ! ! A19 A(4,18,17) 110.3962 -DE/DX = 0.0 ! ! A20 A(4,18,20) 109.6647 -DE/DX = 0.0 ! ! A21 A(4,18,28) 108.1029 -DE/DX = 0.0 ! ! A22 A(17,18,20) 100.6002 -DE/DX = 0.0 ! ! A23 A(17,18,28) 114.3051 -DE/DX = 0.0 ! ! A24 A(20,18,28) 113.6031 -DE/DX = 0.0 ! ! A25 A(5,19,17) 111.8347 -DE/DX = 0.0 ! ! A26 A(5,19,21) 109.8021 -DE/DX = 0.0 ! ! A27 A(5,19,26) 106.0843 -DE/DX = 0.0 ! ! A28 A(17,19,21) 112.3079 -DE/DX = 0.0 ! ! A29 A(17,19,26) 105.6947 -DE/DX = 0.0 ! ! A30 A(21,19,26) 110.8761 -DE/DX = 0.0 ! ! A31 A(6,20,18) 108.2446 -DE/DX = 0.0 ! ! A32 A(6,20,23) 104.9914 -DE/DX = 0.0 ! ! A33 A(6,20,26) 110.4316 -DE/DX = 0.0 ! ! A34 A(18,20,23) 115.3182 -DE/DX = 0.0 ! ! A35 A(18,20,26) 107.1969 -DE/DX = 0.0 ! ! A36 A(23,20,26) 110.6211 -DE/DX = -0.0001 ! ! A37 A(7,21,8) 107.5681 -DE/DX = 0.0 ! ! A38 A(7,21,19) 109.9899 -DE/DX = 0.0 ! ! A39 A(7,21,29) 111.1536 -DE/DX = 0.0 ! ! A40 A(8,21,19) 108.2948 -DE/DX = 0.0 ! ! A41 A(8,21,29) 107.4413 -DE/DX = 0.0 ! ! A42 A(19,21,29) 112.2089 -DE/DX = 0.0 ! ! A43 A(9,22,15) 116.1885 -DE/DX = 0.0 ! ! A44 A(9,22,16) 114.8899 -DE/DX = 0.0 ! ! A45 A(15,22,16) 128.9197 -DE/DX = 0.0 ! ! A46 A(14,23,16) 120.6267 -DE/DX = 0.0 ! ! A47 A(14,23,20) 119.4952 -DE/DX = 0.0001 ! ! A48 A(16,23,20) 119.8761 -DE/DX = -0.0001 ! ! A49 A(19,26,20) 110.5417 -DE/DX = 0.0 ! ! A50 A(10,27,17) 109.1571 -DE/DX = 0.0 ! ! A51 A(11,28,18) 105.651 -DE/DX = 0.0 ! ! A52 A(12,29,21) 104.6863 -DE/DX = 0.0001 ! ! D1 D(1,13,14,2) 0.1427 -DE/DX = 0.0 ! ! D2 D(1,13,14,23) 179.8517 -DE/DX = 0.0 ! ! D3 D(15,13,14,2) 179.6489 -DE/DX = 0.0 ! ! D4 D(15,13,14,23) -0.642 -DE/DX = 0.0 ! ! D5 D(1,13,15,22) 179.5626 -DE/DX = 0.0 ! ! D6 D(1,13,15,24) -0.2235 -DE/DX = 0.0 ! ! D7 D(14,13,15,22) 0.0415 -DE/DX = 0.0 ! ! D8 D(14,13,15,24) -179.7446 -DE/DX = 0.0 ! ! D9 D(2,14,23,16) -179.6167 -DE/DX = 0.0 ! ! D10 D(2,14,23,20) -0.1287 -DE/DX = 0.0 ! ! D11 D(13,14,23,16) 0.6549 -DE/DX = 0.0 ! ! D12 D(13,14,23,20) -179.8571 -DE/DX = 0.0 ! ! D13 D(13,15,22,9) -179.9297 -DE/DX = 0.0 ! ! D14 D(13,15,22,16) 0.6105 -DE/DX = 0.0 ! ! D15 D(24,15,22,9) -0.1274 -DE/DX = 0.0 ! ! D16 D(24,15,22,16) -179.5872 -DE/DX = 0.0 ! ! D17 D(23,16,22,9) 179.9231 -DE/DX = 0.0 ! ! D18 D(23,16,22,15) -0.6113 -DE/DX = 0.0 ! ! D19 D(25,16,22,9) -0.4056 -DE/DX = 0.0 ! ! D20 D(25,16,22,15) 179.06 -DE/DX = 0.0 ! ! D21 D(22,16,23,14) -0.0429 -DE/DX = 0.0 ! ! D22 D(22,16,23,20) -179.529 -DE/DX = 0.0 ! ! D23 D(25,16,23,14) -179.7086 -DE/DX = 0.0 ! ! D24 D(25,16,23,20) 0.8054 -DE/DX = -0.0001 ! ! D25 D(3,17,18,4) -41.0889 -DE/DX = 0.0 ! ! D26 D(3,17,18,20) -156.8642 -DE/DX = 0.0 ! ! D27 D(3,17,18,28) 81.0297 -DE/DX = 0.0 ! ! D28 D(19,17,18,4) 80.0645 -DE/DX = 0.0 ! ! D29 D(19,17,18,20) -35.7109 -DE/DX = 0.0 ! ! D30 D(19,17,18,28) -157.8169 -DE/DX = 0.0 ! ! D31 D(27,17,18,4) -161.3829 -DE/DX = 0.0 ! ! D32 D(27,17,18,20) 82.8417 -DE/DX = 0.0 ! ! D33 D(27,17,18,28) -39.2643 -DE/DX = 0.0 ! ! D34 D(3,17,19,5) -94.0776 -DE/DX = 0.0 ! ! D35 D(3,17,19,21) 29.9002 -DE/DX = 0.0 ! ! D36 D(3,17,19,26) 150.9231 -DE/DX = 0.0 ! ! D37 D(18,17,19,5) 144.91 -DE/DX = 0.0 ! ! D38 D(18,17,19,21) -91.1121 -DE/DX = 0.0 ! ! D39 D(18,17,19,26) 29.9107 -DE/DX = 0.0 ! ! D40 D(27,17,19,5) 32.7654 -DE/DX = 0.0 ! ! D41 D(27,17,19,21) 156.7432 -DE/DX = 0.0 ! ! D42 D(27,17,19,26) -82.2339 -DE/DX = 0.0 ! ! D43 D(3,17,27,10) 53.0955 -DE/DX = 0.0 ! ! D44 D(18,17,27,10) 174.479 -DE/DX = 0.0 ! ! D45 D(19,17,27,10) -74.712 -DE/DX = 0.0 ! ! D46 D(4,18,20,6) 155.1846 -DE/DX = 0.0 ! ! D47 D(4,18,20,23) 37.9742 -DE/DX = 0.0 ! ! D48 D(4,18,20,26) -85.6856 -DE/DX = 0.0 ! ! D49 D(17,18,20,6) -88.4944 -DE/DX = 0.0 ! ! D50 D(17,18,20,23) 154.2952 -DE/DX = -0.0001 ! ! D51 D(17,18,20,26) 30.6354 -DE/DX = 0.0 ! ! D52 D(28,18,20,6) 34.104 -DE/DX = 0.0 ! ! D53 D(28,18,20,23) -83.1064 -DE/DX = 0.0 ! ! D54 D(28,18,20,26) 153.2338 -DE/DX = 0.0 ! ! D55 D(4,18,28,11) 153.8256 -DE/DX = 0.0 ! ! D56 D(17,18,28,11) 30.4614 -DE/DX = 0.0 ! ! D57 D(20,18,28,11) -84.2225 -DE/DX = 0.0 ! ! D58 D(5,19,21,7) 158.6945 -DE/DX = 0.0 ! ! D59 D(5,19,21,8) 41.4005 -DE/DX = 0.0 ! ! D60 D(5,19,21,29) -77.0216 -DE/DX = 0.0 ! ! D61 D(17,19,21,7) 33.5937 -DE/DX = 0.0 ! ! D62 D(17,19,21,8) -83.7003 -DE/DX = 0.0 ! ! D63 D(17,19,21,29) 157.8776 -DE/DX = 0.0 ! ! D64 D(26,19,21,7) -84.4028 -DE/DX = 0.0 ! ! D65 D(26,19,21,8) 158.3032 -DE/DX = 0.0 ! ! D66 D(26,19,21,29) 39.881 -DE/DX = 0.0 ! ! D67 D(5,19,26,20) -129.9006 -DE/DX = 0.0 ! ! D68 D(17,19,26,20) -11.013 -DE/DX = 0.0 ! ! D69 D(21,19,26,20) 110.9351 -DE/DX = 0.0 ! ! D70 D(6,20,23,14) -5.2947 -DE/DX = 0.0 ! ! D71 D(6,20,23,16) 174.1972 -DE/DX = 0.0 ! ! D72 D(18,20,23,14) 113.733 -DE/DX = 0.0 ! ! D73 D(18,20,23,16) -66.7751 -DE/DX = 0.0 ! ! D74 D(26,20,23,14) -124.4314 -DE/DX = 0.0 ! ! D75 D(26,20,23,16) 55.0605 -DE/DX = 0.0 ! ! D76 D(6,20,26,19) 104.9744 -DE/DX = 0.0 ! ! D77 D(18,20,26,19) -12.737 -DE/DX = 0.0 ! ! D78 D(23,20,26,19) -139.2329 -DE/DX = 0.0 ! ! D79 D(7,21,29,12) 52.3361 -DE/DX = 0.0 ! ! D80 D(8,21,29,12) 169.7756 -DE/DX = 0.0 ! ! D81 D(19,21,29,12) -71.2992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485653 0.000000 3 H 7.767012 5.735309 0.000000 4 H 5.736470 4.182563 2.446833 0.000000 5 H 7.495441 5.403466 2.791208 3.851950 0.000000 6 H 4.446862 2.072516 3.886780 3.032395 3.469625 7 H 7.369030 5.882653 2.493950 2.458259 3.060440 8 H 8.588808 6.851180 2.774106 3.894626 2.375190 9 H 4.219244 4.766299 6.680207 4.501777 6.654129 10 H 8.083744 5.689892 2.309837 4.061035 2.578588 11 H 6.128216 3.950010 2.949127 2.780787 4.274964 12 H 6.585014 5.447607 4.265109 3.635607 3.271190 13 C 1.081606 2.130195 6.874058 4.792145 6.637987 14 C 2.125234 1.084140 5.688242 3.820287 5.422422 15 C 2.187242 3.430313 7.191295 4.945597 7.036083 16 C 3.928447 3.357018 4.878722 2.807665 4.803513 17 C 6.893286 4.761735 1.097986 2.176578 2.190657 18 C 5.595932 3.655665 2.206646 1.091868 3.311051 19 C 6.828755 4.845807 2.202006 2.797161 1.096094 20 C 4.591965 2.573178 3.350357 2.174449 3.108090 21 C 7.519316 5.878463 2.648257 3.084209 2.174967 22 N 3.375033 3.752516 6.217269 4.007769 6.131011 23 N 3.390026 2.080263 4.549838 2.674353 4.354924 24 O 2.706509 4.507667 8.338306 6.040966 8.198623 25 O 5.154115 4.390963 4.346277 2.540987 4.391911 26 O 5.513176 3.632273 3.309068 2.843787 2.044450 27 O 7.174589 4.802010 2.089923 3.294972 2.608717 28 O 5.618700 3.670854 2.949772 2.029023 4.431549 29 O 7.439383 6.098837 4.026291 3.979488 2.852505 6 7 8 9 10 6 H 0.000000 7 H 4.420923 0.000000 8 H 5.096942 1.772512 0.000000 9 H 5.281242 5.059608 6.534339 0.000000 10 H 3.667080 4.356037 4.008808 8.015831 0.000000 11 H 2.594626 4.661131 5.384100 6.669827 2.914265 12 H 4.378270 2.226547 2.801536 4.125045 5.428867 13 C 3.792573 6.323044 7.581349 3.304232 7.371969 14 C 2.443718 5.411354 6.550118 3.685330 6.036421 15 C 4.701044 6.168694 7.559249 2.072505 8.059924 16 C 3.342492 3.656097 5.059072 2.026869 6.018090 17 C 2.833631 2.625500 2.978254 6.187477 1.973544 18 C 2.160337 2.939330 3.985355 5.090363 3.215914 19 C 2.982233 2.180168 2.156289 5.743642 2.773822 20 C 1.097599 3.425972 4.307756 4.501866 3.752657 21 C 4.259226 1.099855 1.097122 5.492365 3.986752 22 N 4.381310 4.899769 6.338788 1.014377 7.349142 23 N 2.051701 4.034837 5.221890 3.238594 5.218006 24 O 5.908057 7.183047 8.607466 2.483427 9.274267 25 O 3.868939 2.643962 4.127338 2.460356 5.807326 26 O 2.063030 2.925852 3.364137 4.825950 3.628082 27 O 2.813191 4.033781 4.074216 7.231512 0.968629 28 O 2.558407 4.226126 5.244228 5.845272 3.547249 29 O 4.765946 2.073610 2.025477 5.077610 5.130828 11 12 13 14 15 11 H 0.000000 12 H 5.732579 0.000000 13 C 5.527312 5.550744 0.000000 14 C 4.316294 4.834407 1.349570 0.000000 15 C 6.325484 5.257283 1.454086 2.428851 0.000000 16 C 4.802212 2.980832 2.846892 2.416353 2.520376 17 C 2.424063 3.869662 6.033082 4.785958 6.477304 18 C 1.913312 3.910638 4.737164 3.562520 5.188237 19 C 3.715198 2.657928 5.908499 4.725873 6.212707 20 C 2.803244 3.421578 3.734368 2.466847 4.320014 21 C 4.840665 1.901933 6.501559 5.507085 6.463307 22 N 5.893070 4.017267 2.383138 2.671032 1.414243 23 N 3.831053 3.569512 2.410052 1.382678 2.848057 24 O 7.480811 6.189388 2.396201 3.576363 1.218676 25 O 5.002984 2.124595 4.072516 3.553224 3.618662 26 O 3.771715 2.479726 4.618380 3.461370 5.004791 27 O 2.047671 5.045239 6.467154 5.137224 7.179214 28 O 0.974813 5.294000 4.940253 3.818469 5.596865 29 O 5.905434 0.973992 6.416828 5.595820 6.203533 16 17 18 19 20 16 C 0.000000 17 C 4.252718 0.000000 18 C 3.179523 1.540440 0.000000 19 C 3.876572 1.532368 2.395223 0.000000 20 C 2.485367 2.376692 1.548569 2.345552 0.000000 21 C 3.967831 2.554713 3.222944 1.543599 3.372923 22 N 1.379038 5.607345 4.430834 5.239152 3.702324 23 N 1.398730 3.709012 2.552850 3.533689 1.472600 24 O 3.592858 7.663457 6.360426 7.373716 5.536076 25 O 1.225890 3.923779 3.150664 3.414473 2.822580 26 O 2.910623 2.376482 2.378934 1.448630 1.405187 27 O 5.224676 1.430756 2.352040 2.477430 2.913461 28 O 4.069209 2.474989 1.404250 3.663019 2.472121 29 O 3.867024 3.765123 4.175895 2.448913 3.867204 21 22 23 24 25 21 C 0.000000 22 N 5.254796 0.000000 23 N 4.163639 2.333350 0.000000 24 O 7.517723 2.287349 4.063538 0.000000 25 O 3.075125 2.280690 2.314670 4.566027 0.000000 26 O 2.464729 4.188142 2.366569 6.175761 2.845809 27 O 3.798363 6.523610 4.356590 8.392167 5.129376 28 O 4.578964 5.111234 3.244587 6.725274 4.279544 29 O 1.405237 4.969744 4.307340 7.157020 2.961503 26 27 28 29 26 O 0.000000 27 O 3.063970 0.000000 28 O 3.595039 2.637867 0.000000 29 O 2.745026 4.915701 5.579594 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.880577 -1.873762 -1.083770 2 1 0 1.425711 -2.185483 -1.318147 3 1 0 -3.378679 -0.350334 1.220322 4 1 0 -0.962815 -0.387038 1.606640 5 1 0 -3.167911 0.659343 -1.373319 6 1 0 -0.558442 -1.615038 -1.136336 7 1 0 -2.076830 1.776518 1.258744 8 1 0 -3.504554 2.275489 0.334390 9 1 0 2.973741 1.700835 0.966089 10 1 0 -4.181073 -1.571211 -0.568803 11 1 0 -1.896716 -2.848997 0.712569 12 1 0 -0.815161 2.681955 -0.336840 13 6 0 3.178494 -1.157973 -0.678065 14 6 0 1.845712 -1.326862 -0.806553 15 6 0 3.700607 0.012282 0.009151 16 6 0 1.306814 0.712319 0.372467 17 6 0 -2.737650 -0.602167 0.365199 18 6 0 -1.321160 -1.026271 0.797228 19 6 0 -2.459585 0.603566 -0.538703 20 6 0 -0.526095 -0.723639 -0.496739 21 6 0 -2.465672 1.935048 0.242205 22 7 0 2.673437 0.864059 0.477639 23 7 0 0.906977 -0.444483 -0.304575 24 8 0 4.871078 0.296127 0.195168 25 8 0 0.522506 1.528221 0.843605 26 8 0 -1.160374 0.358218 -1.130638 27 8 0 -3.254045 -1.734635 -0.340432 28 8 0 -1.221185 -2.361893 1.219173 29 8 0 -1.749172 2.944321 -0.423141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8459594 0.3232474 0.2605137 ********************************************************************** 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) (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) (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 -- -19.18633 -19.17125 -19.16119 -19.14494 -19.12960 Alpha occ. eigenvalues -- -19.12914 -14.41808 -14.39577 -10.35183 -10.30976 Alpha occ. eigenvalues -- -10.29841 -10.27191 -10.26597 -10.25843 -10.25076 Alpha occ. eigenvalues -- -10.23125 -10.20975 -1.09377 -1.07509 -1.05311 Alpha occ. eigenvalues -- -1.04551 -1.03210 -1.00739 -0.98738 -0.93586 Alpha occ. eigenvalues -- -0.81044 -0.79469 -0.76407 -0.70573 -0.68686 Alpha occ. eigenvalues -- -0.65262 -0.62967 -0.60957 -0.58862 -0.56589 Alpha occ. eigenvalues -- -0.55571 -0.53747 -0.51813 -0.50230 -0.49036 Alpha occ. eigenvalues -- -0.48288 -0.48157 -0.46349 -0.46122 -0.44119 Alpha occ. eigenvalues -- -0.43884 -0.42721 -0.42239 -0.41934 -0.40550 Alpha occ. eigenvalues -- -0.40093 -0.38213 -0.37730 -0.36804 -0.34710 Alpha occ. eigenvalues -- -0.32511 -0.31281 -0.30660 -0.29456 -0.28821 Alpha occ. eigenvalues -- -0.28277 -0.26693 -0.25430 -0.24602 Alpha virt. eigenvalues -- -0.04414 -0.00401 0.03626 0.06540 0.08115 Alpha virt. eigenvalues -- 0.08927 0.09994 0.10067 0.11667 0.12348 Alpha virt. eigenvalues -- 0.12900 0.13466 0.14584 0.15366 0.15915 Alpha virt. eigenvalues -- 0.16158 0.17353 0.20048 0.20240 0.21655 Alpha virt. eigenvalues -- 0.22299 0.24508 0.25290 0.26390 0.26595 Alpha virt. eigenvalues -- 0.27727 0.28944 0.29956 0.31624 0.33818 Alpha virt. eigenvalues -- 0.35889 0.38679 0.45535 0.46982 0.48946 Alpha virt. eigenvalues -- 0.50683 0.52522 0.53025 0.53693 0.54343 Alpha virt. eigenvalues -- 0.54969 0.55559 0.57298 0.58004 0.58434 Alpha virt. eigenvalues -- 0.60502 0.60666 0.62233 0.63248 0.64237 Alpha virt. eigenvalues -- 0.66219 0.67397 0.67513 0.68305 0.69706 Alpha virt. eigenvalues -- 0.74830 0.76141 0.76730 0.77621 0.78666 Alpha virt. eigenvalues -- 0.79081 0.79853 0.80063 0.82073 0.82896 Alpha virt. eigenvalues -- 0.84264 0.84846 0.85362 0.86093 0.87129 Alpha virt. eigenvalues -- 0.87961 0.89121 0.90441 0.91788 0.92794 Alpha virt. eigenvalues -- 0.93589 0.94448 0.96948 0.97613 0.98445 Alpha virt. eigenvalues -- 1.00348 1.01303 1.02026 1.02801 1.03670 Alpha virt. eigenvalues -- 1.04987 1.06457 1.09127 1.10847 1.12072 Alpha virt. eigenvalues -- 1.12504 1.14611 1.16533 1.19050 1.19606 Alpha virt. eigenvalues -- 1.22524 1.23839 1.26563 1.30205 1.33314 Alpha virt. eigenvalues -- 1.34305 1.35224 1.36949 1.38442 1.38556 Alpha virt. eigenvalues -- 1.40998 1.41988 1.42978 1.44845 1.46735 Alpha virt. eigenvalues -- 1.48210 1.50108 1.51454 1.52692 1.55949 Alpha virt. eigenvalues -- 1.57019 1.60911 1.63647 1.65460 1.67518 Alpha virt. eigenvalues -- 1.70389 1.71889 1.72161 1.73522 1.75129 Alpha virt. eigenvalues -- 1.76420 1.77616 1.78374 1.79298 1.80364 Alpha virt. eigenvalues -- 1.80852 1.81090 1.83116 1.85337 1.85658 Alpha virt. eigenvalues -- 1.86883 1.87954 1.90707 1.92175 1.94250 Alpha virt. eigenvalues -- 1.95880 1.96592 1.97574 1.98403 2.00905 Alpha virt. eigenvalues -- 2.01753 2.03196 2.03875 2.09677 2.10939 Alpha virt. eigenvalues -- 2.11851 2.12751 2.12995 2.15205 2.16658 Alpha virt. eigenvalues -- 2.19308 2.21193 2.23430 2.25168 2.26791 Alpha virt. eigenvalues -- 2.29825 2.30606 2.32493 2.34861 2.36605 Alpha virt. eigenvalues -- 2.37738 2.40281 2.43987 2.45332 2.46549 Alpha virt. eigenvalues -- 2.49704 2.51334 2.53786 2.55038 2.57431 Alpha virt. eigenvalues -- 2.58251 2.60293 2.63089 2.63608 2.63915 Alpha virt. eigenvalues -- 2.65186 2.69566 2.73125 2.75154 2.76484 Alpha virt. eigenvalues -- 2.78655 2.83125 2.84339 2.89499 2.90688 Alpha virt. eigenvalues -- 2.93404 2.97335 2.98312 3.00727 3.01607 Alpha virt. eigenvalues -- 3.05252 3.23175 3.38969 3.78456 3.85331 Alpha virt. eigenvalues -- 3.89747 3.96888 4.00715 4.03545 4.11465 Alpha virt. eigenvalues -- 4.16846 4.20521 4.32459 4.38526 4.40918 Alpha virt. eigenvalues -- 4.48344 4.61009 4.64933 4.65838 4.71240 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.168496 2 H 0.184760 3 H 0.148553 4 H 0.182346 5 H 0.140209 6 H 0.145809 7 H 0.136813 8 H 0.134551 9 H 0.358625 10 H 0.410682 11 H 0.415635 12 H 0.424139 13 C -0.254252 14 C 0.112549 15 C 0.626433 16 C 0.813412 17 C 0.041808 18 C 0.090887 19 C 0.135021 20 C 0.288126 21 C -0.042122 22 N -0.700642 23 N -0.503715 24 O -0.497860 25 O -0.536415 26 O -0.503062 27 O -0.653735 28 O -0.637128 29 O -0.629925 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.085756 14 C 0.297309 15 C 0.626433 16 C 0.813412 17 C 0.190361 18 C 0.273233 19 C 0.275229 20 C 0.433935 21 C 0.229243 22 N -0.342017 23 N -0.503715 24 O -0.497860 25 O -0.536415 26 O -0.503062 27 O -0.243053 28 O -0.221493 29 O -0.205786 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4136.0331 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5732 Y= -3.4316 Z= -0.7634 Tot= 5.7682 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H12N2O6\MILO\22-Oct-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\uridine_3593\\0,1\H,3.9846859803,-1 .6281014719,-1.1027144598\H,1.6223712183,-2.3145060305,-0.7466418089\H ,-3.0621468454,-0.3092570017,1.8854735838\H,-0.6525608584,0.1062503141 ,1.7947081077\H,-3.3885089011,-0.297343318,-0.886563539\H,-0.391720205 3,-1.9753744303,-0.3948623917\H,-2.1875579409,1.832525978,0.9539978368 \H,-3.7928011727,1.7732274911,0.2046794273\H,2.7043057645,2.3007470886 ,-0.250193402\H,-3.8513058717,-2.1903962328,0.8020115339\H,-1.21936814 64,-2.6097777608,1.9809778862\H,-1.3395698199,2.2465739718,-1.06268085 75\C,3.2210027798,-0.9095640491,-0.8374538536\C,1.9382399161,-1.282354 2168,-0.6453984955\C,3.6011961019,0.4871092863,-0.6991706859\C,1.18809 5102,0.9596795654,-0.1460716515\C,-2.5040437685,-0.7716447985,1.060675 0407\C,-0.9887910305,-0.8243402073,1.3330509624\C,-2.5782899242,0.0461 257391,-0.2331145732\C,-0.4424237216,-0.9157848661,-0.1130427507\C,-2. 7300349607,1.558242869,0.0373907296\N,2.5039270852,1.3124676974,-0.360 2479618\N,0.9257582746,-0.4052635344,-0.3027729908\O,4.7120643557,0.96 61863992,-0.8462338918\O,0.3342950472,1.7839233047,0.161262004\O,-1.34 59304279,-0.2302376456,-0.9426514373\O,-2.888170379,-2.1394551148,0.89 15499809\O,-0.5859406723,-1.8894683545,2.1547145785\O,-2.3092333842,2. 337824702,-1.0534204322\\Version=IA64L-G03RevC.02\State=1-A\HF=-911.01 41472\RMSD=6.431e-09\RMSF=5.219e-05\Dipole=-1.5386157,-1.5844428,0.521 8938\PG=C01 [X(C9H12N2O6)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 35 minutes 26.4 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 15:56:35 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-1257.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5471. 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 22-Oct-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 ------------------------------------------------- ------------ uridine_3593 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,3.9846859803,-1.6281014719,-1.1027144598 H,0,1.6223712183,-2.3145060305,-0.7466418089 H,0,-3.0621468454,-0.3092570017,1.8854735838 H,0,-0.6525608584,0.1062503141,1.7947081077 H,0,-3.3885089011,-0.297343318,-0.886563539 H,0,-0.3917202053,-1.9753744303,-0.3948623917 H,0,-2.1875579409,1.832525978,0.9539978368 H,0,-3.7928011727,1.7732274911,0.2046794273 H,0,2.7043057645,2.3007470886,-0.250193402 H,0,-3.8513058717,-2.1903962328,0.8020115339 H,0,-1.2193681464,-2.6097777608,1.9809778862 H,0,-1.3395698199,2.2465739718,-1.0626808575 C,0,3.2210027798,-0.9095640491,-0.8374538536 C,0,1.9382399161,-1.2823542168,-0.6453984955 C,0,3.6011961019,0.4871092863,-0.6991706859 C,0,1.188095102,0.9596795654,-0.1460716515 C,0,-2.5040437685,-0.7716447985,1.0606750407 C,0,-0.9887910305,-0.8243402073,1.3330509624 C,0,-2.5782899242,0.0461257391,-0.2331145732 C,0,-0.4424237216,-0.9157848661,-0.1130427507 C,0,-2.7300349607,1.558242869,0.0373907296 N,0,2.5039270852,1.3124676974,-0.3602479618 N,0,0.9257582746,-0.4052635344,-0.3027729908 O,0,4.7120643557,0.9661863992,-0.8462338918 O,0,0.3342950472,1.7839233047,0.161262004 O,0,-1.3459304279,-0.2302376456,-0.9426514373 O,0,-2.888170379,-2.1394551148,0.8915499809 O,0,-0.5859406723,-1.8894683545,2.1547145785 O,0,-2.3092333842,2.337824702,-1.0534204322 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.485653 0.000000 3 H 7.767012 5.735309 0.000000 4 H 5.736470 4.182563 2.446833 0.000000 5 H 7.495441 5.403466 2.791208 3.851950 0.000000 6 H 4.446862 2.072516 3.886780 3.032395 3.469625 7 H 7.369030 5.882653 2.493950 2.458259 3.060440 8 H 8.588808 6.851180 2.774106 3.894626 2.375190 9 H 4.219244 4.766299 6.680207 4.501777 6.654129 10 H 8.083744 5.689892 2.309837 4.061035 2.578588 11 H 6.128216 3.950010 2.949127 2.780787 4.274964 12 H 6.585014 5.447607 4.265109 3.635607 3.271190 13 C 1.081606 2.130195 6.874058 4.792145 6.637987 14 C 2.125234 1.084140 5.688242 3.820287 5.422422 15 C 2.187242 3.430313 7.191295 4.945597 7.036083 16 C 3.928447 3.357018 4.878722 2.807665 4.803513 17 C 6.893286 4.761735 1.097986 2.176578 2.190657 18 C 5.595932 3.655665 2.206646 1.091868 3.311051 19 C 6.828755 4.845807 2.202006 2.797161 1.096094 20 C 4.591965 2.573178 3.350357 2.174449 3.108090 21 C 7.519316 5.878463 2.648257 3.084209 2.174967 22 N 3.375033 3.752516 6.217269 4.007769 6.131011 23 N 3.390026 2.080263 4.549838 2.674353 4.354924 24 O 2.706509 4.507667 8.338306 6.040966 8.198623 25 O 5.154115 4.390963 4.346277 2.540987 4.391911 26 O 5.513176 3.632273 3.309068 2.843787 2.044450 27 O 7.174589 4.802010 2.089923 3.294972 2.608717 28 O 5.618700 3.670854 2.949772 2.029023 4.431549 29 O 7.439383 6.098837 4.026291 3.979488 2.852505 6 7 8 9 10 6 H 0.000000 7 H 4.420923 0.000000 8 H 5.096942 1.772512 0.000000 9 H 5.281242 5.059608 6.534339 0.000000 10 H 3.667080 4.356037 4.008808 8.015831 0.000000 11 H 2.594626 4.661131 5.384100 6.669827 2.914265 12 H 4.378270 2.226547 2.801536 4.125045 5.428867 13 C 3.792573 6.323044 7.581349 3.304232 7.371969 14 C 2.443718 5.411354 6.550118 3.685330 6.036421 15 C 4.701044 6.168694 7.559249 2.072505 8.059924 16 C 3.342492 3.656097 5.059072 2.026869 6.018090 17 C 2.833631 2.625500 2.978254 6.187477 1.973544 18 C 2.160337 2.939330 3.985355 5.090363 3.215914 19 C 2.982233 2.180168 2.156289 5.743642 2.773822 20 C 1.097599 3.425972 4.307756 4.501866 3.752657 21 C 4.259226 1.099855 1.097122 5.492365 3.986752 22 N 4.381310 4.899769 6.338788 1.014377 7.349142 23 N 2.051701 4.034837 5.221890 3.238594 5.218006 24 O 5.908057 7.183047 8.607466 2.483427 9.274267 25 O 3.868939 2.643962 4.127338 2.460356 5.807326 26 O 2.063030 2.925852 3.364137 4.825950 3.628082 27 O 2.813191 4.033781 4.074216 7.231512 0.968629 28 O 2.558407 4.226126 5.244228 5.845272 3.547249 29 O 4.765946 2.073610 2.025477 5.077610 5.130828 11 12 13 14 15 11 H 0.000000 12 H 5.732579 0.000000 13 C 5.527312 5.550744 0.000000 14 C 4.316294 4.834407 1.349570 0.000000 15 C 6.325484 5.257283 1.454086 2.428851 0.000000 16 C 4.802212 2.980832 2.846892 2.416353 2.520376 17 C 2.424063 3.869662 6.033082 4.785958 6.477304 18 C 1.913312 3.910638 4.737164 3.562520 5.188237 19 C 3.715198 2.657928 5.908499 4.725873 6.212707 20 C 2.803244 3.421578 3.734368 2.466847 4.320014 21 C 4.840665 1.901933 6.501559 5.507085 6.463307 22 N 5.893070 4.017267 2.383138 2.671032 1.414243 23 N 3.831053 3.569512 2.410052 1.382678 2.848057 24 O 7.480811 6.189388 2.396201 3.576363 1.218676 25 O 5.002984 2.124595 4.072516 3.553224 3.618662 26 O 3.771715 2.479726 4.618380 3.461370 5.004791 27 O 2.047671 5.045239 6.467154 5.137224 7.179214 28 O 0.974813 5.294000 4.940253 3.818469 5.596865 29 O 5.905434 0.973992 6.416828 5.595820 6.203533 16 17 18 19 20 16 C 0.000000 17 C 4.252718 0.000000 18 C 3.179523 1.540440 0.000000 19 C 3.876572 1.532368 2.395223 0.000000 20 C 2.485367 2.376692 1.548569 2.345552 0.000000 21 C 3.967831 2.554713 3.222944 1.543599 3.372923 22 N 1.379038 5.607345 4.430834 5.239152 3.702324 23 N 1.398730 3.709012 2.552850 3.533689 1.472600 24 O 3.592858 7.663457 6.360426 7.373716 5.536076 25 O 1.225890 3.923779 3.150664 3.414473 2.822580 26 O 2.910623 2.376482 2.378934 1.448630 1.405187 27 O 5.224676 1.430756 2.352040 2.477430 2.913461 28 O 4.069209 2.474989 1.404250 3.663019 2.472121 29 O 3.867024 3.765123 4.175895 2.448913 3.867204 21 22 23 24 25 21 C 0.000000 22 N 5.254796 0.000000 23 N 4.163639 2.333350 0.000000 24 O 7.517723 2.287349 4.063538 0.000000 25 O 3.075125 2.280690 2.314670 4.566027 0.000000 26 O 2.464729 4.188142 2.366569 6.175761 2.845809 27 O 3.798363 6.523610 4.356590 8.392167 5.129376 28 O 4.578964 5.111234 3.244587 6.725274 4.279544 29 O 1.405237 4.969744 4.307340 7.157020 2.961503 26 27 28 29 26 O 0.000000 27 O 3.063970 0.000000 28 O 3.595039 2.637867 0.000000 29 O 2.745026 4.915701 5.579594 0.000000 Framework group C1[X(C9H12N2O6)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.880577 -1.873762 -1.083770 2 1 0 1.425711 -2.185483 -1.318147 3 1 0 -3.378679 -0.350334 1.220322 4 1 0 -0.962815 -0.387038 1.606640 5 1 0 -3.167911 0.659343 -1.373319 6 1 0 -0.558442 -1.615038 -1.136336 7 1 0 -2.076830 1.776518 1.258744 8 1 0 -3.504554 2.275489 0.334390 9 1 0 2.973741 1.700835 0.966089 10 1 0 -4.181073 -1.571211 -0.568803 11 1 0 -1.896716 -2.848997 0.712569 12 1 0 -0.815161 2.681955 -0.336840 13 6 0 3.178494 -1.157973 -0.678065 14 6 0 1.845712 -1.326862 -0.806553 15 6 0 3.700607 0.012282 0.009151 16 6 0 1.306814 0.712319 0.372467 17 6 0 -2.737650 -0.602167 0.365199 18 6 0 -1.321160 -1.026271 0.797228 19 6 0 -2.459585 0.603566 -0.538703 20 6 0 -0.526095 -0.723639 -0.496739 21 6 0 -2.465672 1.935048 0.242205 22 7 0 2.673437 0.864059 0.477639 23 7 0 0.906977 -0.444483 -0.304575 24 8 0 4.871078 0.296127 0.195168 25 8 0 0.522506 1.528221 0.843605 26 8 0 -1.160374 0.358218 -1.130638 27 8 0 -3.254045 -1.734635 -0.340432 28 8 0 -1.221185 -2.361893 1.219173 29 8 0 -1.749172 2.944321 -0.423141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8459594 0.3232474 0.2605137 213 basis functions, 327 primitive gaussians, 213 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1329.0361742153 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) (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) SCF Done: E(RPBE+HF-PBE) = -905.100890821 A.U. after 12 cycles Convg = 0.8904D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 213 NOA= 64 NOB= 64 NVA= 149 NVB= 149 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 H Isotropic = 26.2928 Anisotropy = 4.0165 XX= 28.3489 YX= -0.5169 ZX= -0.4404 XY= -1.4305 YY= 26.1640 ZY= 1.4188 XZ= -0.7065 YZ= 1.3547 ZZ= 24.3654 Eigenvalues: 23.6115 26.2963 28.9705 2 H Isotropic = 24.9484 Anisotropy = 6.4277 XX= 27.9303 YX= -1.0397 ZX= -1.4100 XY= -1.9281 YY= 24.3023 ZY= 1.7817 XZ= -1.9097 YZ= 2.0829 ZZ= 22.6127 Eigenvalues: 21.2887 24.3230 29.2336 3 H Isotropic = 28.6596 Anisotropy = 7.3665 XX= 28.5180 YX= 0.8166 ZX= -3.3809 XY= -0.2351 YY= 28.1260 ZY= 3.5760 XZ= -4.0904 YZ= 2.5108 ZZ= 29.3349 Eigenvalues: 23.8390 28.5691 33.5706 4 H Isotropic = 27.3119 Anisotropy = 4.1015 XX= 25.8792 YX= 1.1771 ZX= 0.7004 XY= 3.5031 YY= 27.7984 ZY= 1.6757 XZ= 0.2141 YZ= 0.3586 ZZ= 28.2582 Eigenvalues: 24.3002 27.5893 30.0463 5 H Isotropic = 28.0864 Anisotropy = 9.2841 XX= 31.7744 YX= -1.7356 ZX= 4.7666 XY= -1.4342 YY= 25.6732 ZY= -0.0071 XZ= 3.1893 YZ= -0.8333 ZZ= 26.8117 Eigenvalues: 24.4385 25.5451 34.2758 6 H Isotropic = 27.2860 Anisotropy = 5.0139 XX= 29.0577 YX= -0.8568 ZX= -0.0752 XY= -0.7584 YY= 27.8772 ZY= 3.3099 XZ= -0.9236 YZ= 3.3763 ZZ= 24.9232 Eigenvalues: 22.7453 28.4841 30.6286 7 H Isotropic = 28.2524 Anisotropy = 3.9092 XX= 24.8986 YX= 0.2971 ZX= -1.3788 XY= 0.3063 YY= 29.0838 ZY= -0.2954 XZ= 0.6526 YZ= 0.9911 ZZ= 30.7746 Eigenvalues: 24.8516 29.0470 30.8585 8 H Isotropic = 28.5473 Anisotropy = 8.7001 XX= 32.1748 YX= -3.2156 ZX= -2.2971 XY= -1.6692 YY= 29.4683 ZY= 0.3404 XZ= -3.2261 YZ= 1.0892 ZZ= 23.9987 Eigenvalues: 23.1532 28.1413 34.3474 9 H Isotropic = 25.7743 Anisotropy = 8.3167 XX= 25.6017 YX= 1.8641 ZX= 1.1790 XY= 2.4232 YY= 28.1270 ZY= 3.7042 XZ= 1.3947 YZ= 3.7579 ZZ= 23.5942 Eigenvalues: 21.4937 24.5105 31.3188 10 H Isotropic = 32.0359 Anisotropy = 20.8238 XX= 43.8299 YX= 1.0930 ZX= 6.2158 XY= 1.1051 YY= 27.3489 ZY= 2.1869 XZ= 6.6043 YZ= 0.7978 ZZ= 24.9288 Eigenvalues: 22.6928 27.4965 45.9184 11 H Isotropic = 30.1323 Anisotropy = 17.2767 XX= 31.6092 YX= 5.2074 ZX= 8.7635 XY= 5.5451 YY= 34.4158 ZY= 1.7440 XZ= 7.6682 YZ= 3.0191 ZZ= 24.3719 Eigenvalues: 18.9478 29.7990 41.6501 12 H Isotropic = 30.1929 Anisotropy = 20.4548 XX= 42.7482 YX= -2.4187 ZX= 0.9605 XY= -4.6616 YY= 29.2362 ZY= -2.3947 XZ= 2.7145 YZ= -1.8645 ZZ= 18.5942 Eigenvalues: 18.1287 28.6206 43.8294 13 C Isotropic = 112.9488 Anisotropy = 94.2022 XX= 104.0479 YX= 28.3668 ZX= 14.8181 XY= 23.0783 YY= 89.5376 ZY= -50.0405 XZ= 12.9984 YZ= -52.4486 ZZ= 145.2608 Eigenvalues: 44.6866 118.4094 175.7503 14 C Isotropic = 78.2060 Anisotropy = 111.7684 XX= 93.8359 YX= -2.5492 ZX= -4.1261 XY= 1.5831 YY= 31.2700 ZY= -70.4240 XZ= 5.6659 YZ= -74.4208 ZZ= 109.5122 Eigenvalues: -11.9221 93.8219 152.7183 15 C Isotropic = 65.9110 Anisotropy = 87.3091 XX= 76.0226 YX= 48.9595 ZX= 26.8923 XY= 34.7053 YY= 28.0149 ZY= -54.5457 XZ= 17.7052 YZ= -53.5062 ZZ= 93.6955 Eigenvalues: -24.6753 98.2913 124.1171 16 C Isotropic = 73.2385 Anisotropy = 69.5152 XX= 45.8709 YX= -40.6742 ZX= -24.9642 XY= -48.0024 YY= 71.0144 ZY= -28.0656 XZ= -30.6329 YZ= -28.8083 ZZ= 102.8301 Eigenvalues: -2.3862 102.5197 119.5819 17 C Isotropic = 138.3502 Anisotropy = 27.7930 XX= 129.0405 YX= 7.1794 ZX= 4.7344 XY= 14.2760 YY= 151.2505 ZY= 5.7485 XZ= 9.3150 YZ= -0.1342 ZZ= 134.7597 Eigenvalues: 122.1709 136.0009 156.8789 18 C Isotropic = 139.0318 Anisotropy = 41.6669 XX= 138.4772 YX= -11.2692 ZX= -11.7956 XY= -5.6886 YY= 147.4987 ZY= -21.4692 XZ= -9.3092 YZ= -31.0086 ZZ= 131.1196 Eigenvalues: 106.1610 144.1248 166.8098 19 C Isotropic = 127.4843 Anisotropy = 39.4392 XX= 145.8460 YX= 1.4626 ZX= -14.7132 XY= -5.7304 YY= 124.6857 ZY= -9.4393 XZ= -21.7246 YZ= -1.0901 ZZ= 111.9212 Eigenvalues: 102.5349 126.1409 153.7771 20 C Isotropic = 113.5851 Anisotropy = 24.4843 XX= 117.7347 YX= 0.1409 ZX= 5.8350 XY= -13.3517 YY= 114.1528 ZY= -16.8063 XZ= -1.2761 YZ= -12.3987 ZZ= 108.8678 Eigenvalues: 96.3611 114.4862 129.9080 21 C Isotropic = 149.8893 Anisotropy = 43.2406 XX= 139.4076 YX= 19.3593 ZX= -17.8336 XY= 13.7209 YY= 165.4780 ZY= -6.2463 XZ= -14.7501 YZ= -6.1712 ZZ= 144.7823 Eigenvalues: 123.4851 147.4664 178.7164 22 N Isotropic = 125.3049 Anisotropy = 54.3936 XX= 139.1321 YX= -33.0091 ZX= -19.8816 XY= -25.7467 YY= 96.9103 ZY= -37.6872 XZ= -15.4631 YZ= -37.1324 ZZ= 139.8724 Eigenvalues: 60.3392 154.0083 161.5674 23 N Isotropic = 142.1425 Anisotropy = 100.0172 XX= 80.2672 YX= -2.5386 ZX= -1.8894 XY= 16.7539 YY= 161.8579 ZY= -30.5693 XZ= 14.0144 YZ= -37.2871 ZZ= 184.3026 Eigenvalues: 78.7822 138.8247 208.8207 24 O Isotropic = -69.1016 Anisotropy = 611.9752 XX= -384.4364 YX= -45.8874 ZX= -40.3419 XY= -8.7640 YY= -37.6502 ZY= -216.0297 XZ= -25.7802 YZ= -215.5703 ZZ= 214.7817 Eigenvalues: -391.7482 -154.4386 338.8819 25 O Isotropic = 48.4626 Anisotropy = 418.5878 XX= -87.2194 YX= 66.7886 ZX= 25.2500 XY= 43.8102 YY= 2.5063 ZY= -181.7735 XZ= 7.0543 YZ= -173.2181 ZZ= 230.1011 Eigenvalues: -147.4180 -34.7152 327.5212 26 O Isotropic = 287.0685 Anisotropy = 83.0585 XX= 317.2942 YX= -9.5895 ZX= -28.7174 XY= 9.9597 YY= 274.2121 ZY= -74.6838 XZ= -2.0332 YZ= -56.5672 ZZ= 269.6993 Eigenvalues: 205.2173 313.5474 342.4409 27 O Isotropic = 312.6694 Anisotropy = 64.5177 XX= 336.7475 YX= 0.3986 ZX= 26.1378 XY= -13.4827 YY= 294.3285 ZY= -22.1460 XZ= 31.9800 YZ= 10.9059 ZZ= 306.9321 Eigenvalues: 288.7512 293.5758 355.6812 28 O Isotropic = 333.4924 Anisotropy = 40.5510 XX= 337.9888 YX= 44.4467 ZX= 1.2207 XY= 14.3898 YY= 315.8036 ZY= 3.9499 XZ= 14.4424 YZ= -7.6236 ZZ= 346.6849 Eigenvalues: 294.7645 345.1863 360.5264 29 O Isotropic = 333.3387 Anisotropy = 49.4097 XX= 343.5117 YX= -24.1862 ZX= 7.1491 XY= -32.5518 YY= 328.8230 ZY= 4.3065 XZ= 2.0440 YZ= -10.6635 ZZ= 327.6814 Eigenvalues: 306.8586 326.8790 366.2785 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14776 -19.14559 -19.11972 -19.11823 -19.10102 Alpha occ. eigenvalues -- -19.08539 -14.41304 -14.38439 -10.34617 -10.30199 Alpha occ. eigenvalues -- -10.29181 -10.26630 -10.25693 -10.24877 -10.24124 Alpha occ. eigenvalues -- -10.21880 -10.20141 -1.13648 -1.11402 -1.09472 Alpha occ. eigenvalues -- -1.08432 -1.05829 -1.03432 -1.02485 -0.96903 Alpha occ. eigenvalues -- -0.84134 -0.82354 -0.79241 -0.73194 -0.71223 Alpha occ. eigenvalues -- -0.67654 -0.64844 -0.62944 -0.61030 -0.58767 Alpha occ. eigenvalues -- -0.57277 -0.55413 -0.53448 -0.51565 -0.50750 Alpha occ. eigenvalues -- -0.49859 -0.49598 -0.47707 -0.46956 -0.45601 Alpha occ. eigenvalues -- -0.45097 -0.43643 -0.43254 -0.42701 -0.42149 Alpha occ. eigenvalues -- -0.40449 -0.38603 -0.38211 -0.37368 -0.34315 Alpha occ. eigenvalues -- -0.32015 -0.31852 -0.30543 -0.29894 -0.29055 Alpha occ. eigenvalues -- -0.28342 -0.27292 -0.25533 -0.24465 Alpha virt. eigenvalues -- -0.03314 0.00973 0.06985 0.09103 0.10105 Alpha virt. eigenvalues -- 0.12116 0.12641 0.13008 0.13860 0.15348 Alpha virt. eigenvalues -- 0.16285 0.17089 0.17526 0.18421 0.18956 Alpha virt. eigenvalues -- 0.19552 0.21078 0.22563 0.22855 0.24440 Alpha virt. eigenvalues -- 0.25336 0.27741 0.28575 0.30014 0.30079 Alpha virt. eigenvalues -- 0.31160 0.32273 0.34118 0.35792 0.37584 Alpha virt. eigenvalues -- 0.43762 0.47809 0.52655 0.65003 0.65844 Alpha virt. eigenvalues -- 0.66721 0.68552 0.70227 0.71004 0.72010 Alpha virt. eigenvalues -- 0.74096 0.74235 0.75403 0.76468 0.76588 Alpha virt. eigenvalues -- 0.78079 0.78811 0.80693 0.81164 0.83531 Alpha virt. eigenvalues -- 0.84907 0.86469 0.87256 0.87688 0.91210 Alpha virt. eigenvalues -- 0.92749 0.97003 0.98812 0.99773 1.00959 Alpha virt. eigenvalues -- 1.03312 1.04411 1.06168 1.07547 1.09682 Alpha virt. eigenvalues -- 1.11467 1.12254 1.13384 1.14699 1.14958 Alpha virt. eigenvalues -- 1.20155 1.21818 1.26310 1.27554 1.30323 Alpha virt. eigenvalues -- 1.38419 1.43823 1.46141 1.49776 1.53911 Alpha virt. eigenvalues -- 1.54929 1.56579 1.57520 1.57900 1.59699 Alpha virt. eigenvalues -- 1.59725 1.62972 1.64294 1.65237 1.67257 Alpha virt. eigenvalues -- 1.69180 1.70445 1.70806 1.72238 1.74461 Alpha virt. eigenvalues -- 1.79810 1.80562 1.84502 1.89672 1.91317 Alpha virt. eigenvalues -- 1.94129 1.97066 1.99738 2.02810 2.04653 Alpha virt. eigenvalues -- 2.05561 2.07487 2.08619 2.10385 2.11826 Alpha virt. eigenvalues -- 2.13772 2.16207 2.18850 2.20156 2.22869 Alpha virt. eigenvalues -- 2.29192 2.32485 2.34151 2.34975 2.36480 Alpha virt. eigenvalues -- 2.38262 2.40558 2.43121 2.44307 2.46787 Alpha virt. eigenvalues -- 2.52323 2.55542 2.60452 2.60861 2.62517 Alpha virt. eigenvalues -- 2.63502 2.67063 2.67907 2.68996 2.70957 Alpha virt. eigenvalues -- 2.74822 2.77294 2.79682 2.82240 2.83124 Alpha virt. eigenvalues -- 2.84275 2.89288 3.04611 3.23368 3.37594 Alpha virt. eigenvalues -- 3.39077 3.47744 3.50674 3.63991 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.183876 2 H 0.205715 3 H 0.169644 4 H 0.212392 5 H 0.182719 6 H 0.178631 7 H 0.138310 8 H 0.148531 9 H 0.292537 10 H 0.275021 11 H 0.264146 12 H 0.262805 13 C -0.279803 14 C 0.244293 15 C 0.679880 16 C 1.006854 17 C -0.011582 18 C 0.055969 19 C 0.034511 20 C 0.362084 21 C 0.000886 22 N -0.760940 23 N -0.839136 24 O -0.499601 25 O -0.534136 26 O -0.516163 27 O -0.486550 28 O -0.482341 29 O -0.488550 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.095928 14 C 0.450008 15 C 0.679880 16 C 1.006854 17 C 0.158062 18 C 0.268361 19 C 0.217230 20 C 0.540715 21 C 0.287727 22 N -0.468403 23 N -0.839136 24 O -0.499601 25 O -0.534136 26 O -0.516163 27 O -0.211528 28 O -0.218196 29 O -0.225745 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4135.3703 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5936 Y= -3.4716 Z= -0.5794 Tot= 5.7870 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H12N2O6\MILO\22-Oct-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\uridine_3593\\0,1\H, 0,3.9846859803,-1.6281014719,-1.1027144598\H,0,1.6223712183,-2.3145060 305,-0.7466418089\H,0,-3.0621468454,-0.3092570017,1.8854735838\H,0,-0. 6525608584,0.1062503141,1.7947081077\H,0,-3.3885089011,-0.297343318,-0 .886563539\H,0,-0.3917202053,-1.9753744303,-0.3948623917\H,0,-2.187557 9409,1.832525978,0.9539978368\H,0,-3.7928011727,1.7732274911,0.2046794 273\H,0,2.7043057645,2.3007470886,-0.250193402\H,0,-3.8513058717,-2.19 03962328,0.8020115339\H,0,-1.2193681464,-2.6097777608,1.9809778862\H,0 ,-1.3395698199,2.2465739718,-1.0626808575\C,0,3.2210027798,-0.90956404 91,-0.8374538536\C,0,1.9382399161,-1.2823542168,-0.6453984955\C,0,3.60 11961019,0.4871092863,-0.6991706859\C,0,1.188095102,0.9596795654,-0.14 60716515\C,0,-2.5040437685,-0.7716447985,1.0606750407\C,0,-0.988791030 5,-0.8243402073,1.3330509624\C,0,-2.5782899242,0.0461257391,-0.2331145 732\C,0,-0.4424237216,-0.9157848661,-0.1130427507\C,0,-2.7300349607,1. 558242869,0.0373907296\N,0,2.5039270852,1.3124676974,-0.3602479618\N,0 ,0.9257582746,-0.4052635344,-0.3027729908\O,0,4.7120643557,0.966186399 2,-0.8462338918\O,0,0.3342950472,1.7839233047,0.161262004\O,0,-1.34593 04279,-0.2302376456,-0.9426514373\O,0,-2.888170379,-2.1394551148,0.891 5499809\O,0,-0.5859406723,-1.8894683545,2.1547145785\O,0,-2.3092333842 ,2.337824702,-1.0534204322\\Version=IA64L-G03RevC.02\State=1-A\HF=-905 .1008908\RMSD=8.904e-09\Dipole=-1.5339415,-1.5735913,0.5954432\PG=C01 [X(C9H12N2O6)]\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 0 minutes 56.6 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 15:57:33 2006.