Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-25438.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 25439. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------------- N_acetylneuraminic_acid_3568 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1951 -0.0206 0.1813 C 1.3683 -0.0174 0.2288 O -0.6891 1.3359 0.3167 C -0.8142 -0.6875 -1.0865 C 1.8612 0.692 1.5232 N 1.8725 -1.3195 0.112 C -0.3199 2.0793 1.5034 C -2.3692 -0.7628 -1.1095 O -0.3299 -0.0369 -2.2615 C 1.2337 2.1038 1.6434 O 3.2827 0.8166 1.5386 C 2.9588 -1.7084 -0.4856 C -0.9321 3.4002 1.4229 O -0.8803 1.4256 2.6469 C -2.9424 -1.489 -2.3528 O -2.8405 -1.4311 0.0616 C 3.0888 -3.0631 -0.9671 O 3.8987 -0.9489 -0.6798 O -2.1505 3.53 1.374 O -0.2914 4.4413 1.4071 O -4.3662 -1.4922 -2.3505 H -0.5518 -0.6059 1.0358 H 1.7066 0.5839 -0.6234 H -0.4491 -1.717 -1.1409 H 1.5842 0.0983 2.3997 H 1.3365 -1.9969 0.4723 H -2.7723 0.253 -1.0891 H -0.6685 0.8812 -2.2148 H 1.5182 2.5522 2.5996 H 1.6606 2.7284 0.8523 H 3.4984 1.2726 2.379 H -0.523 1.8885 3.4305 H -2.5991 -2.5255 -2.3825 H -2.6191 -0.9939 -3.2703 H -3.8183 -1.3677 0.0306 H 3.2791 -3.0456 -2.0423 H 3.9218 -3.5647 -0.4718 H 2.1868 -3.6574 -0.8042 H -2.5142 4.3327 1.3453 H -4.6208 -1.9633 -3.1721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5641 estimate D2E/DX2 ! ! R2 R(1,3) 1.45 estimate D2E/DX2 ! ! R3 R(1,4) 1.5606 estimate D2E/DX2 ! ! R4 R(1,22) 1.0954 estimate D2E/DX2 ! ! R5 R(2,5) 1.5562 estimate D2E/DX2 ! ! R6 R(2,6) 1.4012 estimate D2E/DX2 ! ! R7 R(2,23) 1.0965 estimate D2E/DX2 ! ! R8 R(3,7) 1.4482 estimate D2E/DX2 ! ! R9 R(4,8) 1.557 estimate D2E/DX2 ! ! R10 R(4,9) 1.4277 estimate D2E/DX2 ! ! R11 R(4,24) 1.0937 estimate D2E/DX2 ! ! R12 R(5,10) 1.5496 estimate D2E/DX2 ! ! R13 R(5,11) 1.427 estimate D2E/DX2 ! ! R14 R(5,25) 1.0943 estimate D2E/DX2 ! ! R15 R(6,12) 1.2994 estimate D2E/DX2 ! ! R16 R(6,26) 0.9359 estimate D2E/DX2 ! ! R17 R(7,10) 1.5601 estimate D2E/DX2 ! ! R18 R(7,13) 1.4581 estimate D2E/DX2 ! ! R19 R(7,14) 1.4314 estimate D2E/DX2 ! ! R20 R(8,15) 1.5497 estimate D2E/DX2 ! ! R21 R(8,16) 1.4284 estimate D2E/DX2 ! ! R22 R(8,27) 1.093 estimate D2E/DX2 ! ! R23 R(9,28) 0.9797 estimate D2E/DX2 ! ! R24 R(10,29) 1.0938 estimate D2E/DX2 ! ! R25 R(10,30) 1.0946 estimate D2E/DX2 ! ! R26 R(11,31) 0.9802 estimate D2E/DX2 ! ! R27 R(12,17) 1.4436 estimate D2E/DX2 ! ! R28 R(12,18) 1.2239 estimate D2E/DX2 ! ! R29 R(13,19) 1.2263 estimate D2E/DX2 ! ! R30 R(13,20) 1.2226 estimate D2E/DX2 ! ! R31 R(14,32) 0.9777 estimate D2E/DX2 ! ! R32 R(15,21) 1.4238 estimate D2E/DX2 ! ! R33 R(15,33) 1.0923 estimate D2E/DX2 ! ! R34 R(15,34) 1.0915 estimate D2E/DX2 ! ! R35 R(16,35) 0.9803 estimate D2E/DX2 ! ! R36 R(17,36) 1.0921 estimate D2E/DX2 ! ! R37 R(17,37) 1.0912 estimate D2E/DX2 ! ! R38 R(17,38) 1.0924 estimate D2E/DX2 ! ! R39 R(19,39) 0.8817 estimate D2E/DX2 ! ! R40 R(21,40) 0.9807 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.6203 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.9658 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.6305 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9071 estimate D2E/DX2 ! ! A5 A(3,1,22) 108.426 estimate D2E/DX2 ! ! A6 A(4,1,22) 106.0336 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.0466 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.8081 estimate D2E/DX2 ! ! A9 A(1,2,23) 106.6133 estimate D2E/DX2 ! ! A10 A(5,2,6) 112.2709 estimate D2E/DX2 ! ! A11 A(5,2,23) 107.3832 estimate D2E/DX2 ! ! A12 A(6,2,23) 109.4998 estimate D2E/DX2 ! ! A13 A(1,3,7) 118.0279 estimate D2E/DX2 ! ! A14 A(1,4,8) 115.3963 estimate D2E/DX2 ! ! A15 A(1,4,9) 109.8332 estimate D2E/DX2 ! ! A16 A(1,4,24) 108.0739 estimate D2E/DX2 ! ! A17 A(8,4,9) 110.405 estimate D2E/DX2 ! ! A18 A(8,4,24) 106.6869 estimate D2E/DX2 ! ! A19 A(9,4,24) 105.9485 estimate D2E/DX2 ! ! A20 A(2,5,10) 110.5836 estimate D2E/DX2 ! ! A21 A(2,5,11) 111.3639 estimate D2E/DX2 ! ! A22 A(2,5,25) 109.8001 estimate D2E/DX2 ! ! A23 A(10,5,11) 108.8431 estimate D2E/DX2 ! ! A24 A(10,5,25) 109.2479 estimate D2E/DX2 ! ! A25 A(11,5,25) 106.9106 estimate D2E/DX2 ! ! A26 A(2,6,12) 128.1187 estimate D2E/DX2 ! ! A27 A(2,6,26) 115.7483 estimate D2E/DX2 ! ! A28 A(12,6,26) 116.0527 estimate D2E/DX2 ! ! A29 A(3,7,10) 109.6017 estimate D2E/DX2 ! ! A30 A(3,7,13) 108.2252 estimate D2E/DX2 ! ! A31 A(3,7,14) 108.6859 estimate D2E/DX2 ! ! A32 A(10,7,13) 114.1323 estimate D2E/DX2 ! ! A33 A(10,7,14) 108.9871 estimate D2E/DX2 ! ! A34 A(13,7,14) 107.0638 estimate D2E/DX2 ! ! A35 A(4,8,15) 113.8226 estimate D2E/DX2 ! ! A36 A(4,8,16) 109.88 estimate D2E/DX2 ! ! A37 A(4,8,27) 108.8501 estimate D2E/DX2 ! ! A38 A(15,8,16) 108.4501 estimate D2E/DX2 ! ! A39 A(15,8,27) 108.3033 estimate D2E/DX2 ! ! A40 A(16,8,27) 107.3271 estimate D2E/DX2 ! ! A41 A(4,9,28) 105.6987 estimate D2E/DX2 ! ! A42 A(5,10,7) 112.4564 estimate D2E/DX2 ! ! A43 A(5,10,29) 109.632 estimate D2E/DX2 ! ! A44 A(5,10,30) 107.8105 estimate D2E/DX2 ! ! A45 A(7,10,29) 110.1158 estimate D2E/DX2 ! ! A46 A(7,10,30) 109.4194 estimate D2E/DX2 ! ! A47 A(29,10,30) 107.2444 estimate D2E/DX2 ! ! A48 A(5,11,31) 105.6098 estimate D2E/DX2 ! ! A49 A(6,12,17) 120.6338 estimate D2E/DX2 ! ! A50 A(6,12,18) 121.9552 estimate D2E/DX2 ! ! A51 A(17,12,18) 117.4038 estimate D2E/DX2 ! ! A52 A(7,13,19) 121.0148 estimate D2E/DX2 ! ! A53 A(7,13,20) 123.5132 estimate D2E/DX2 ! ! A54 A(19,13,20) 115.4707 estimate D2E/DX2 ! ! A55 A(7,14,32) 106.3175 estimate D2E/DX2 ! ! A56 A(8,15,21) 111.6923 estimate D2E/DX2 ! ! A57 A(8,15,33) 110.5014 estimate D2E/DX2 ! ! A58 A(8,15,34) 110.6251 estimate D2E/DX2 ! ! A59 A(21,15,33) 108.1923 estimate D2E/DX2 ! ! A60 A(21,15,34) 107.3714 estimate D2E/DX2 ! ! A61 A(33,15,34) 108.3289 estimate D2E/DX2 ! ! A62 A(8,16,35) 105.8379 estimate D2E/DX2 ! ! A63 A(12,17,36) 109.2112 estimate D2E/DX2 ! ! A64 A(12,17,37) 110.4082 estimate D2E/DX2 ! ! A65 A(12,17,38) 112.733 estimate D2E/DX2 ! ! A66 A(36,17,37) 108.7372 estimate D2E/DX2 ! ! A67 A(36,17,38) 107.4231 estimate D2E/DX2 ! ! A68 A(37,17,38) 108.2129 estimate D2E/DX2 ! ! A69 A(13,19,39) 120.4977 estimate D2E/DX2 ! ! A70 A(15,21,40) 105.0306 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 54.6996 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.467 estimate D2E/DX2 ! ! D3 D(3,1,2,23) -61.4525 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 179.0821 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -56.1505 estimate D2E/DX2 ! ! D6 D(4,1,2,23) 62.93 estimate D2E/DX2 ! ! D7 D(22,1,2,5) -63.0361 estimate D2E/DX2 ! ! D8 D(22,1,2,6) 61.7313 estimate D2E/DX2 ! ! D9 D(22,1,2,23) -179.1882 estimate D2E/DX2 ! ! D10 D(2,1,3,7) -58.1676 estimate D2E/DX2 ! ! D11 D(4,1,3,7) 174.5555 estimate D2E/DX2 ! ! D12 D(22,1,3,7) 59.0704 estimate D2E/DX2 ! ! D13 D(2,1,4,8) 176.9417 estimate D2E/DX2 ! ! D14 D(2,1,4,9) -57.5007 estimate D2E/DX2 ! ! D15 D(2,1,4,24) 57.6477 estimate D2E/DX2 ! ! D16 D(3,1,4,8) -58.8268 estimate D2E/DX2 ! ! D17 D(3,1,4,9) 66.7308 estimate D2E/DX2 ! ! D18 D(3,1,4,24) -178.1208 estimate D2E/DX2 ! ! D19 D(22,1,4,8) 58.1638 estimate D2E/DX2 ! ! D20 D(22,1,4,9) -176.2787 estimate D2E/DX2 ! ! D21 D(22,1,4,24) -61.1302 estimate D2E/DX2 ! ! D22 D(1,2,5,10) -53.6678 estimate D2E/DX2 ! ! D23 D(1,2,5,11) -174.8232 estimate D2E/DX2 ! ! D24 D(1,2,5,25) 66.9607 estimate D2E/DX2 ! ! D25 D(6,2,5,10) -177.5901 estimate D2E/DX2 ! ! D26 D(6,2,5,11) 61.2544 estimate D2E/DX2 ! ! D27 D(6,2,5,25) -56.9617 estimate D2E/DX2 ! ! D28 D(23,2,5,10) 61.9998 estimate D2E/DX2 ! ! D29 D(23,2,5,11) -59.1557 estimate D2E/DX2 ! ! D30 D(23,2,5,25) -177.3717 estimate D2E/DX2 ! ! D31 D(1,2,6,12) 144.9097 estimate D2E/DX2 ! ! D32 D(1,2,6,26) -31.6764 estimate D2E/DX2 ! ! D33 D(5,2,6,12) -91.593 estimate D2E/DX2 ! ! D34 D(5,2,6,26) 91.8209 estimate D2E/DX2 ! ! D35 D(23,2,6,12) 27.5843 estimate D2E/DX2 ! ! D36 D(23,2,6,26) -149.0018 estimate D2E/DX2 ! ! D37 D(1,3,7,10) 55.2619 estimate D2E/DX2 ! ! D38 D(1,3,7,13) -179.6962 estimate D2E/DX2 ! ! D39 D(1,3,7,14) -63.7525 estimate D2E/DX2 ! ! D40 D(1,4,8,15) -177.3476 estimate D2E/DX2 ! ! D41 D(1,4,8,16) -55.5087 estimate D2E/DX2 ! ! D42 D(1,4,8,27) 61.7559 estimate D2E/DX2 ! ! D43 D(9,4,8,15) 57.3895 estimate D2E/DX2 ! ! D44 D(9,4,8,16) 179.2285 estimate D2E/DX2 ! ! D45 D(9,4,8,27) -63.507 estimate D2E/DX2 ! ! D46 D(24,4,8,15) -57.2917 estimate D2E/DX2 ! ! D47 D(24,4,8,16) 64.5473 estimate D2E/DX2 ! ! D48 D(24,4,8,27) -178.1882 estimate D2E/DX2 ! ! D49 D(1,4,9,28) -64.2168 estimate D2E/DX2 ! ! D50 D(8,4,9,28) 64.1441 estimate D2E/DX2 ! ! D51 D(24,4,9,28) 179.2907 estimate D2E/DX2 ! ! D52 D(2,5,10,7) 52.0953 estimate D2E/DX2 ! ! D53 D(2,5,10,29) 174.9522 estimate D2E/DX2 ! ! D54 D(2,5,10,30) -68.6124 estimate D2E/DX2 ! ! D55 D(11,5,10,7) 174.7334 estimate D2E/DX2 ! ! D56 D(11,5,10,29) -62.4096 estimate D2E/DX2 ! ! D57 D(11,5,10,30) 54.0257 estimate D2E/DX2 ! ! D58 D(25,5,10,7) -68.8618 estimate D2E/DX2 ! ! D59 D(25,5,10,29) 53.9952 estimate D2E/DX2 ! ! D60 D(25,5,10,30) 170.4306 estimate D2E/DX2 ! ! D61 D(2,5,11,31) 179.7862 estimate D2E/DX2 ! ! D62 D(10,5,11,31) 57.6193 estimate D2E/DX2 ! ! D63 D(25,5,11,31) -60.2735 estimate D2E/DX2 ! ! D64 D(2,6,12,17) -155.8579 estimate D2E/DX2 ! ! D65 D(2,6,12,18) 23.14 estimate D2E/DX2 ! ! D66 D(26,6,12,17) 20.7193 estimate D2E/DX2 ! ! D67 D(26,6,12,18) -160.2827 estimate D2E/DX2 ! ! D68 D(3,7,10,5) -50.2975 estimate D2E/DX2 ! ! D69 D(3,7,10,29) -172.8823 estimate D2E/DX2 ! ! D70 D(3,7,10,30) 69.4806 estimate D2E/DX2 ! ! D71 D(13,7,10,5) -171.8531 estimate D2E/DX2 ! ! D72 D(13,7,10,29) 65.5621 estimate D2E/DX2 ! ! D73 D(13,7,10,30) -52.075 estimate D2E/DX2 ! ! D74 D(14,7,10,5) 68.5309 estimate D2E/DX2 ! ! D75 D(14,7,10,29) -54.0538 estimate D2E/DX2 ! ! D76 D(14,7,10,30) -171.6909 estimate D2E/DX2 ! ! D77 D(3,7,13,19) 61.1495 estimate D2E/DX2 ! ! D78 D(3,7,13,20) -119.2937 estimate D2E/DX2 ! ! D79 D(10,7,13,19) -176.5381 estimate D2E/DX2 ! ! D80 D(10,7,13,20) 3.0186 estimate D2E/DX2 ! ! D81 D(14,7,13,19) -55.8449 estimate D2E/DX2 ! ! D82 D(14,7,13,20) 123.7119 estimate D2E/DX2 ! ! D83 D(3,7,14,32) 173.3004 estimate D2E/DX2 ! ! D84 D(10,7,14,32) 53.9011 estimate D2E/DX2 ! ! D85 D(13,7,14,32) -70.009 estimate D2E/DX2 ! ! D86 D(4,8,15,21) -178.0205 estimate D2E/DX2 ! ! D87 D(4,8,15,33) 61.4846 estimate D2E/DX2 ! ! D88 D(4,8,15,34) -58.4797 estimate D2E/DX2 ! ! D89 D(16,8,15,21) 59.3524 estimate D2E/DX2 ! ! D90 D(16,8,15,33) -61.1425 estimate D2E/DX2 ! ! D91 D(16,8,15,34) 178.8932 estimate D2E/DX2 ! ! D92 D(27,8,15,21) -56.8187 estimate D2E/DX2 ! ! D93 D(27,8,15,33) -177.3136 estimate D2E/DX2 ! ! D94 D(27,8,15,34) 62.7221 estimate D2E/DX2 ! ! D95 D(4,8,16,35) 174.5808 estimate D2E/DX2 ! ! D96 D(15,8,16,35) -60.4304 estimate D2E/DX2 ! ! D97 D(27,8,16,35) 56.3703 estimate D2E/DX2 ! ! D98 D(6,12,17,36) 121.623 estimate D2E/DX2 ! ! D99 D(6,12,17,37) -118.8655 estimate D2E/DX2 ! ! D100 D(6,12,17,38) 2.2963 estimate D2E/DX2 ! ! D101 D(18,12,17,36) -57.4194 estimate D2E/DX2 ! ! D102 D(18,12,17,37) 62.0922 estimate D2E/DX2 ! ! D103 D(18,12,17,38) -176.746 estimate D2E/DX2 ! ! D104 D(7,13,19,39) 178.4996 estimate D2E/DX2 ! ! D105 D(20,13,19,39) -1.091 estimate D2E/DX2 ! ! D106 D(8,15,21,40) 179.5613 estimate D2E/DX2 ! ! D107 D(33,15,21,40) -58.6031 estimate D2E/DX2 ! ! D108 D(34,15,21,40) 58.1178 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 228 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564125 0.000000 3 O 1.449987 2.464151 0.000000 4 C 1.560563 2.634835 2.465516 0.000000 5 C 2.556729 1.556172 2.893835 3.983882 0.000000 6 N 2.442727 1.401187 3.695246 3.009017 2.457182 7 C 2.484573 2.978385 1.448174 3.821923 2.584993 8 C 2.635097 4.039254 3.043242 1.556992 5.190745 9 O 2.446571 3.014276 2.942910 1.427744 4.433528 10 C 2.948267 2.553174 2.459057 4.408810 1.549640 11 O 3.825998 2.464966 4.187828 5.092942 1.427033 12 C 3.638751 2.428897 4.818571 3.954598 3.316915 13 C 3.713033 4.289255 2.354583 4.797945 3.891906 14 O 2.939418 3.603562 2.339751 4.290435 3.052326 15 C 4.015659 5.235685 4.492622 2.602912 6.546351 16 O 3.000330 4.443028 3.514241 2.444783 5.361885 17 C 4.621648 3.696835 5.939013 4.570683 4.670051 18 O 4.285141 2.845377 5.221229 4.737632 3.420112 19 O 4.225267 5.126157 2.840361 5.062318 4.916324 20 O 4.628219 4.901326 3.315214 5.726775 4.324860 21 O 5.096439 6.458507 5.350997 3.855119 7.652241 22 H 1.095437 2.164339 2.075221 2.140016 2.782925 23 H 2.151610 1.096473 2.681170 2.861005 2.154873 24 H 2.165757 2.840363 3.391518 1.093676 4.270620 25 H 2.846286 2.184675 3.322414 4.303881 1.094286 26 H 2.517189 1.994674 3.903181 2.961401 2.934260 27 H 2.886301 4.353682 2.736543 2.172257 5.337242 28 H 2.603583 3.305634 2.572094 1.937810 4.517502 29 H 3.924649 3.499429 3.400469 5.433514 2.176380 30 H 3.383913 2.830832 2.783346 4.642408 2.153433 31 H 4.488228 3.290104 4.668216 5.869429 1.936469 32 H 3.782788 4.178559 3.166813 5.208057 3.279301 33 H 4.315879 5.371193 5.083718 2.871189 6.745448 34 H 4.328583 5.394128 4.692487 2.849654 6.774436 35 H 3.868458 5.363153 4.145262 3.276462 6.223097 36 H 5.115182 4.240171 6.364671 4.819678 5.356574 37 H 5.471385 4.426572 6.774807 5.575467 5.132796 38 H 4.457687 3.871257 5.870286 4.231548 4.943692 39 H 5.067972 5.936645 3.656476 5.831471 5.694776 40 H 5.882703 7.156952 6.206022 4.524113 8.432840 6 7 8 9 10 6 N 0.000000 7 C 4.277202 0.000000 8 C 4.449044 4.370859 0.000000 9 O 3.482690 4.318897 2.452097 0.000000 10 C 3.804239 1.560088 5.364396 4.719712 0.000000 11 O 2.930320 3.817640 6.438238 5.312260 2.422038 12 C 1.299391 5.390053 5.447109 4.094299 4.694835 13 C 5.644449 1.458097 5.080244 5.074555 2.533765 14 O 4.641034 1.431420 4.595265 5.151139 2.436383 15 C 5.411768 5.872014 1.549748 2.990332 6.805706 16 O 4.714591 4.555779 1.428364 3.693738 5.621096 17 C 2.384111 6.645817 5.924645 4.745616 6.078895 18 O 2.206757 5.633200 6.285368 4.605928 4.671023 19 O 6.426105 2.339310 4.964246 5.408717 3.682313 20 O 6.288606 2.364134 6.142734 5.789161 2.801013 21 O 6.709330 6.631795 2.461730 4.291566 7.761529 22 H 2.690699 2.735457 2.816003 3.353385 3.301464 23 H 2.047259 3.296392 4.319958 2.686279 2.769858 24 H 2.667881 4.628273 2.144357 2.023040 5.018232 25 H 2.706815 2.890210 5.355871 5.040719 2.171836 26 H 0.935940 4.519097 4.213942 3.753951 4.265886 27 H 5.048719 4.008827 1.093049 2.724680 5.190381 28 H 4.088247 3.921986 2.610901 0.979662 4.472004 29 H 4.615598 2.191780 6.313361 5.809407 1.093765 30 H 4.120490 2.183493 5.681234 4.615704 1.094627 31 H 3.808126 3.999607 7.123287 6.156696 2.522076 32 H 5.200204 1.947144 5.572203 6.011931 2.515169 33 H 5.260435 6.441984 2.186434 3.370021 7.233854 34 H 5.632090 6.125283 2.187445 2.678425 6.970241 35 H 5.691586 5.127353 1.940521 4.381060 6.338386 36 H 3.098218 7.196485 6.163164 4.703744 6.654650 37 H 3.095380 7.331314 6.916212 5.807353 6.620562 38 H 2.530609 6.672203 5.406390 4.643869 6.331712 39 H 7.260271 3.149247 5.657843 6.072362 4.370768 40 H 7.304980 7.529984 3.281040 4.790828 8.602646 11 12 13 14 15 11 O 0.000000 12 C 3.252372 0.000000 13 C 4.944989 6.699199 0.000000 14 O 4.350837 5.862866 2.323769 0.000000 15 C 7.694846 6.193443 6.496268 6.143627 0.000000 16 O 6.687844 5.831655 5.369971 4.322834 2.417243 17 C 4.622575 1.443591 7.978345 6.997369 6.385400 18 O 2.901335 1.223914 6.831738 6.288404 7.063376 19 O 6.075302 7.550092 1.226270 2.768065 6.301310 20 O 5.092144 7.208670 1.222553 3.313360 7.505538 21 O 8.886019 7.561760 7.068746 6.755669 1.423805 22 H 4.120644 3.981768 4.042686 2.613532 4.239982 23 H 2.685607 2.615652 4.368252 4.253866 5.375959 24 H 5.246445 3.470342 5.743875 4.940577 2.781588 25 H 2.035276 3.671328 4.264792 2.810088 6.752473 26 H 3.583360 1.905954 5.931178 4.621319 5.152488 27 H 6.624611 6.087430 4.427341 4.348833 2.158804 28 H 5.450153 4.780530 4.432573 4.896668 3.287478 29 H 2.692859 5.454035 2.847402 2.650333 7.794518 30 H 2.599461 4.812535 2.738429 3.372544 7.017602 31 H 0.980171 4.169348 5.007009 4.389555 8.455783 32 H 4.383105 6.355821 2.546185 0.977736 7.120924 33 H 7.819222 5.929261 7.236980 6.622713 1.092277 34 H 7.825259 6.275192 6.646820 6.625003 1.091537 35 H 7.580860 6.805264 5.744695 4.824872 2.542147 36 H 5.266825 2.077020 8.443350 7.699405 6.420785 37 H 4.862710 2.091270 8.698279 7.595364 7.413766 38 H 5.167822 2.120399 8.031017 6.866883 5.780036 39 H 6.782652 8.354688 1.838102 3.579808 6.910245 40 H 9.611652 8.045657 7.967915 7.703035 1.926977 16 17 18 19 20 16 O 0.000000 17 C 6.235242 0.000000 18 O 6.796985 2.282175 0.000000 19 O 5.177935 8.740708 7.802016 0.000000 20 O 6.541664 8.566131 7.139072 2.070704 0.000000 21 O 2.854771 7.743290 8.449555 6.633530 8.119728 22 H 2.620719 4.827360 4.782037 4.447009 5.067534 23 H 5.020515 3.915254 2.675436 5.248460 4.795255 24 H 2.691940 3.789318 4.439139 6.062218 6.666471 25 H 5.232948 4.857326 3.992099 5.174612 4.833713 26 H 4.235107 2.505835 2.998417 6.596882 6.706290 27 H 2.040822 6.735273 6.790753 4.146351 5.470625 28 H 3.904653 5.588520 5.154106 4.700208 5.092610 29 H 6.427005 6.835183 5.355273 3.989680 2.874962 30 H 6.179527 6.236300 4.569350 3.929277 2.655585 31 H 7.270625 5.492035 3.801521 6.165708 5.034663 32 H 5.266881 7.543363 6.670595 3.093941 3.265666 33 H 2.688793 5.885964 6.899729 7.140141 8.259712 34 H 3.367747 6.493569 7.013874 6.500368 7.539075 35 H 0.980344 7.181770 7.760937 5.345442 6.933849 36 H 6.669521 1.092051 2.576133 9.186413 8.983346 37 H 7.110940 1.091244 2.624158 9.519169 9.239987 38 H 5.565947 1.092398 3.206563 8.672684 8.753300 39 H 5.914030 9.562356 8.551118 0.881719 2.226309 40 H 3.729547 8.093795 8.934341 7.546241 8.985081 21 22 23 24 25 21 O 0.000000 22 H 5.177084 0.000000 23 H 6.646199 3.044493 0.000000 24 H 4.105769 2.446040 3.195151 0.000000 25 H 7.778261 2.630326 3.064298 4.468274 0.000000 26 H 6.383080 2.412072 2.828084 2.422628 2.857637 27 H 2.679061 3.191164 4.515187 3.046447 5.583435 28 H 4.395956 3.576519 2.874377 2.819936 5.194343 29 H 8.688315 4.087049 3.781194 6.007302 2.462913 30 H 8.024569 4.005739 2.603591 5.308979 3.052492 31 H 9.584583 4.662303 3.563602 6.075373 2.245790 32 H 7.721352 3.457954 4.806995 5.822610 2.950874 33 H 2.047285 4.422791 5.594806 2.611081 6.874137 34 H 2.036343 4.792366 5.311046 3.125079 7.142096 35 H 2.446494 3.501541 5.895844 3.584122 6.078552 36 H 7.807602 5.486586 4.202297 4.059209 5.699838 37 H 8.747326 5.571396 4.705420 4.792333 5.208402 38 H 7.072549 4.494128 4.272225 3.290363 4.973267 39 H 7.142710 5.323211 5.978665 6.858914 5.986550 40 H 0.980705 6.008803 7.281490 4.646452 8.590528 26 27 28 29 30 26 H 0.000000 27 H 4.937839 0.000000 28 H 4.418596 2.467349 0.000000 29 H 5.025210 6.107472 5.545480 0.000000 30 H 4.751621 5.435737 4.271295 1.761926 0.000000 31 H 4.358778 7.238023 6.214439 2.367960 2.797798 32 H 5.225421 5.306693 5.736309 2.301606 3.481473 33 H 4.890629 3.069681 3.919304 8.219277 7.497496 34 H 5.537132 2.517114 2.904293 8.009232 7.011931 35 H 5.211809 2.230362 4.474440 7.102366 6.889962 36 H 3.346144 6.957643 5.570732 7.482204 6.658628 37 H 3.167507 7.730903 6.623815 7.254465 6.816845 38 H 2.260470 6.321793 5.544495 7.112806 6.618105 39 H 7.460151 4.757822 5.290914 4.582979 4.499531 40 H 6.983710 3.559189 4.962689 9.559790 8.812708 31 32 33 34 35 31 H 0.000000 32 H 4.201981 0.000000 33 H 8.618408 7.588449 0.000000 34 H 8.629914 7.589637 1.770420 0.000000 35 H 8.125286 5.746404 2.941088 3.531819 0.000000 36 H 6.184079 8.291734 5.910962 6.364450 7.581909 37 H 5.630790 8.044973 6.874071 7.564654 8.061536 38 H 6.013149 7.485500 5.164985 6.022670 6.480806 39 H 6.825255 3.779821 7.806318 7.048931 5.993636 40 H 10.354089 8.673099 2.242054 2.226249 3.355001 36 37 38 39 40 36 H 0.000000 37 H 1.774542 0.000000 38 H 1.760770 1.768985 0.000000 39 H 9.973839 10.348569 9.516378 0.000000 40 H 8.053337 9.101215 7.404076 8.030211 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186749 -0.159579 0.268146 2 6 0 1.235632 -0.730406 -0.044063 3 8 0 -0.293605 1.190949 -0.248687 4 6 0 -1.373917 -1.025266 -0.257757 5 6 0 2.328743 0.229542 0.508458 6 7 0 1.370249 -2.032378 0.456007 7 6 0 0.653812 2.178105 0.225796 8 6 0 -2.794350 -0.505463 0.111566 9 8 0 -1.258832 -1.198203 -1.670308 10 6 0 2.107741 1.669092 -0.020918 11 8 0 3.636722 -0.202768 0.136003 12 6 0 2.032031 -3.024979 -0.058975 13 6 0 0.349650 3.449468 -0.420091 14 8 0 0.457551 2.363570 1.631515 15 6 0 -3.943230 -1.426023 -0.372545 16 8 0 -2.902986 -0.353580 1.527671 17 6 0 1.678275 -4.388197 0.257959 18 8 0 2.959355 -2.850301 -0.838413 19 8 0 -0.735760 3.996668 -0.258242 20 8 0 1.136588 4.045505 -1.141273 21 8 0 -5.220989 -0.886320 -0.051180 22 1 0 -0.297967 -0.123307 1.357319 23 1 0 1.334577 -0.745658 -1.135956 24 1 0 -1.282869 -2.025188 0.175825 25 1 0 2.295839 0.238380 1.602213 26 1 0 0.887088 -2.220642 1.235169 27 1 0 -2.935565 0.482780 -0.333618 28 1 0 -1.352406 -0.302335 -2.055538 29 1 0 2.827944 2.346979 0.446092 30 1 0 2.314794 1.666031 -1.095779 31 1 0 4.251838 0.456418 0.520504 32 1 0 1.179174 2.949501 1.934688 33 1 0 -3.863633 -2.412463 0.089698 34 1 0 -3.905318 -1.550710 -1.456275 35 1 0 -3.779395 0.056045 1.686372 36 1 0 1.435629 -4.920188 -0.664367 37 1 0 2.513088 -4.894467 0.745392 38 1 0 0.807416 -4.456744 0.913885 39 1 0 -0.905277 4.775009 -0.636233 40 1 0 -5.866889 -1.534710 -0.403580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2806937 0.2689220 0.1537643 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1931.6092647896 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.25390569 A.U. after 14 cycles Convg = 0.5586D-08 -V/T = 2.0079 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20511 -19.17920 -19.17616 -19.15916 -19.15528 Alpha occ. eigenvalues -- -19.14678 -19.14100 -19.12735 -19.07658 -14.34699 Alpha occ. eigenvalues -- -10.32219 -10.32145 -10.25930 -10.25746 -10.25695 Alpha occ. eigenvalues -- -10.24581 -10.24271 -10.23445 -10.23059 -10.19802 Alpha occ. eigenvalues -- -10.17644 -1.17656 -1.07966 -1.03837 -1.03010 Alpha occ. eigenvalues -- -1.02550 -1.01653 -1.01380 -1.01184 -1.01021 Alpha occ. eigenvalues -- -0.93781 -0.80112 -0.79034 -0.75881 -0.74501 Alpha occ. eigenvalues -- -0.72475 -0.69300 -0.65927 -0.63641 -0.60420 Alpha occ. eigenvalues -- -0.60132 -0.59175 -0.56840 -0.53342 -0.53223 Alpha occ. eigenvalues -- -0.51752 -0.51182 -0.50514 -0.49571 -0.48410 Alpha occ. eigenvalues -- -0.47412 -0.47163 -0.46505 -0.46078 -0.45891 Alpha occ. eigenvalues -- -0.44561 -0.43869 -0.42187 -0.41655 -0.41197 Alpha occ. eigenvalues -- -0.40714 -0.39525 -0.39218 -0.38435 -0.36863 Alpha occ. eigenvalues -- -0.36395 -0.35953 -0.35246 -0.34536 -0.33902 Alpha occ. eigenvalues -- -0.33250 -0.31902 -0.31754 -0.31186 -0.29079 Alpha occ. eigenvalues -- -0.28394 -0.27272 -0.26780 -0.26700 -0.26145 Alpha occ. eigenvalues -- -0.23980 -0.21772 Alpha virt. eigenvalues -- -0.01129 0.03813 0.04524 0.04933 0.06716 Alpha virt. eigenvalues -- 0.07452 0.07596 0.08830 0.09538 0.11551 Alpha virt. eigenvalues -- 0.12414 0.13534 0.13931 0.14592 0.14785 Alpha virt. eigenvalues -- 0.15677 0.16456 0.16533 0.17297 0.17623 Alpha virt. eigenvalues -- 0.17995 0.18841 0.19265 0.20104 0.20840 Alpha virt. eigenvalues -- 0.21635 0.22435 0.23597 0.24235 0.24494 Alpha virt. eigenvalues -- 0.25240 0.25841 0.26619 0.27952 0.28939 Alpha virt. eigenvalues -- 0.30404 0.31127 0.32428 0.35649 0.39002 Alpha virt. eigenvalues -- 0.42081 0.46662 0.49732 0.51940 0.52033 Alpha virt. eigenvalues -- 0.53381 0.54249 0.55445 0.55851 0.56760 Alpha virt. eigenvalues -- 0.57354 0.58785 0.59036 0.59290 0.60550 Alpha virt. eigenvalues -- 0.60819 0.61846 0.62287 0.62771 0.63125 Alpha virt. eigenvalues -- 0.63646 0.65321 0.66192 0.66797 0.68488 Alpha virt. eigenvalues -- 0.70390 0.71772 0.72971 0.74320 0.75540 Alpha virt. eigenvalues -- 0.76723 0.78392 0.79092 0.79645 0.80227 Alpha virt. eigenvalues -- 0.80366 0.81365 0.81955 0.82257 0.83182 Alpha virt. eigenvalues -- 0.84380 0.84978 0.85374 0.85874 0.86425 Alpha virt. eigenvalues -- 0.87810 0.88526 0.88679 0.89713 0.90207 Alpha virt. eigenvalues -- 0.91270 0.91630 0.91889 0.93181 0.93250 Alpha virt. eigenvalues -- 0.94867 0.95795 0.96180 0.96689 0.97214 Alpha virt. eigenvalues -- 0.97677 0.97869 0.99225 0.99939 1.01013 Alpha virt. eigenvalues -- 1.01823 1.02681 1.04519 1.05871 1.06597 Alpha virt. eigenvalues -- 1.07500 1.08839 1.10344 1.11924 1.12324 Alpha virt. eigenvalues -- 1.13627 1.14884 1.17153 1.18747 1.19662 Alpha virt. eigenvalues -- 1.20915 1.21902 1.23908 1.25321 1.27399 Alpha virt. eigenvalues -- 1.28921 1.30445 1.31203 1.32679 1.33751 Alpha virt. eigenvalues -- 1.35242 1.36628 1.37021 1.40404 1.43055 Alpha virt. eigenvalues -- 1.43965 1.45181 1.47208 1.49184 1.50331 Alpha virt. eigenvalues -- 1.52786 1.53612 1.54407 1.56405 1.58901 Alpha virt. eigenvalues -- 1.60797 1.61664 1.63235 1.63894 1.64480 Alpha virt. eigenvalues -- 1.66311 1.69303 1.70899 1.71095 1.72804 Alpha virt. eigenvalues -- 1.73577 1.74260 1.75492 1.75833 1.76988 Alpha virt. eigenvalues -- 1.78667 1.80130 1.80224 1.81035 1.82192 Alpha virt. eigenvalues -- 1.84533 1.85256 1.86097 1.86669 1.87281 Alpha virt. eigenvalues -- 1.88414 1.89472 1.90577 1.91266 1.91894 Alpha virt. eigenvalues -- 1.92903 1.93737 1.95567 1.96634 1.96948 Alpha virt. eigenvalues -- 1.97499 1.98691 1.99957 2.01971 2.03040 Alpha virt. eigenvalues -- 2.05397 2.06557 2.07056 2.07417 2.09705 Alpha virt. eigenvalues -- 2.11562 2.12470 2.12827 2.14307 2.15272 Alpha virt. eigenvalues -- 2.16614 2.18148 2.18979 2.22091 2.22938 Alpha virt. eigenvalues -- 2.23760 2.27016 2.28753 2.29019 2.30756 Alpha virt. eigenvalues -- 2.32174 2.35978 2.36707 2.38801 2.38976 Alpha virt. eigenvalues -- 2.40267 2.40620 2.41544 2.43553 2.43705 Alpha virt. eigenvalues -- 2.45387 2.47466 2.49972 2.50155 2.53090 Alpha virt. eigenvalues -- 2.55289 2.56372 2.59373 2.59840 2.60669 Alpha virt. eigenvalues -- 2.62622 2.63928 2.66581 2.67778 2.70654 Alpha virt. eigenvalues -- 2.72694 2.74122 2.78250 2.81773 2.84059 Alpha virt. eigenvalues -- 2.86093 2.87258 2.88064 2.91631 2.93405 Alpha virt. eigenvalues -- 2.93995 2.95559 2.96090 2.98633 3.02384 Alpha virt. eigenvalues -- 3.04403 3.05636 3.17053 3.20328 3.28936 Alpha virt. eigenvalues -- 3.71934 3.77262 3.82130 3.86557 3.89102 Alpha virt. eigenvalues -- 3.93143 4.03989 4.10178 4.15881 4.20302 Alpha virt. eigenvalues -- 4.23722 4.26729 4.33125 4.34797 4.43875 Alpha virt. eigenvalues -- 4.48185 4.51454 4.55246 4.60602 4.71671 Alpha virt. eigenvalues -- 4.81679 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.100324 2 C 0.026242 3 O -0.560485 4 C 0.100327 5 C 0.149570 6 N -0.567980 7 C 0.492981 8 C 0.103501 9 O -0.620791 10 C -0.323474 11 O -0.598675 12 C 0.582579 13 C 0.513224 14 O -0.630062 15 C -0.034909 16 O -0.641106 17 C -0.528013 18 O -0.502762 19 O -0.466106 20 O -0.496423 21 O -0.638435 22 H 0.163099 23 H 0.179804 24 H 0.145919 25 H 0.108480 26 H 0.314050 27 H 0.133928 28 H 0.401577 29 H 0.125441 30 H 0.185745 31 H 0.384869 32 H 0.401179 33 H 0.125583 34 H 0.134328 35 H 0.411914 36 H 0.195378 37 H 0.184086 38 H 0.125313 39 H 0.418476 40 H 0.401308 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.263424 2 C 0.206045 3 O -0.560485 4 C 0.246246 5 C 0.258050 6 N -0.253930 7 C 0.492981 8 C 0.237428 9 O -0.219214 10 C -0.012288 11 O -0.213806 12 C 0.582579 13 C 0.513224 14 O -0.228883 15 C 0.225001 16 O -0.229192 17 C -0.023236 18 O -0.502762 19 O -0.047630 20 O -0.496423 21 O -0.237127 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7004.3768 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0216 Y= 1.8692 Z= 2.9631 Tot= 5.3336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137332264 RMS 0.017548897 Step number 1 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00459 0.00509 Eigenvalues --- 0.01173 0.01276 0.01317 0.01320 0.01325 Eigenvalues --- 0.01334 0.01377 0.01512 0.01676 0.01911 Eigenvalues --- 0.02150 0.02221 0.02530 0.02930 0.03023 Eigenvalues --- 0.03703 0.03727 0.03990 0.04001 0.04155 Eigenvalues --- 0.04574 0.04627 0.04685 0.04769 0.04837 Eigenvalues --- 0.05117 0.05231 0.05593 0.05709 0.05797 Eigenvalues --- 0.06882 0.07288 0.07532 0.07535 0.07694 Eigenvalues --- 0.07868 0.07874 0.08211 0.09284 0.10925 Eigenvalues --- 0.11320 0.11671 0.13906 0.14409 0.15184 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16896 0.17075 0.17711 0.18614 0.19146 Eigenvalues --- 0.19836 0.19850 0.20222 0.22005 0.22045 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25179 Eigenvalues --- 0.26465 0.26682 0.26772 0.27048 0.27065 Eigenvalues --- 0.27673 0.34075 0.34192 0.34283 0.34322 Eigenvalues --- 0.34381 0.34391 0.34463 0.34537 0.34551 Eigenvalues --- 0.34577 0.34636 0.34669 0.36824 0.37204 Eigenvalues --- 0.37331 0.39097 0.40786 0.41225 0.41315 Eigenvalues --- 0.41419 0.41892 0.45424 0.51248 0.51318 Eigenvalues --- 0.51352 0.51450 0.51827 0.60988 0.67363 Eigenvalues --- 0.76394 0.92658 0.93670 0.942611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=1.539D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.531D-01. Angle between NR and scaled steps= 58.38 degrees. Angle between quadratic step and forces= 19.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05845410 RMS(Int)= 0.00075209 Iteration 2 RMS(Cart)= 0.00127838 RMS(Int)= 0.00007700 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00007699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95577 -0.01041 0.00000 -0.01657 -0.01656 2.93921 R2 2.74008 -0.01381 0.00000 -0.01924 -0.01920 2.72088 R3 2.94904 -0.01885 0.00000 -0.03037 -0.03037 2.91867 R4 2.07008 0.00305 0.00000 0.00439 0.00439 2.07447 R5 2.94074 -0.00921 0.00000 -0.01354 -0.01356 2.92718 R6 2.64786 0.03816 0.00000 0.04727 0.04727 2.69513 R7 2.07203 -0.00043 0.00000 -0.00062 -0.00062 2.07141 R8 2.73665 -0.02804 0.00000 -0.03903 -0.03901 2.69764 R9 2.94229 -0.01593 0.00000 -0.02553 -0.02553 2.91675 R10 2.69804 -0.00162 0.00000 -0.00211 -0.00211 2.69593 R11 2.06675 0.00066 0.00000 0.00095 0.00095 2.06770 R12 2.92839 -0.00639 0.00000 -0.00965 -0.00969 2.91871 R13 2.69670 -0.00377 0.00000 -0.00492 -0.00492 2.69178 R14 2.06790 0.00516 0.00000 0.00741 0.00741 2.07531 R15 2.45549 0.08404 0.00000 0.08185 0.08185 2.53735 R16 1.76867 0.08684 0.00000 0.09018 0.09018 1.85885 R17 2.94814 -0.01368 0.00000 -0.02237 -0.02238 2.92576 R18 2.75540 0.04210 0.00000 0.05806 0.05806 2.81346 R19 2.70499 0.00263 0.00000 0.00346 0.00346 2.70845 R20 2.92860 -0.01744 0.00000 -0.02769 -0.02769 2.90091 R21 2.69922 -0.00056 0.00000 -0.00073 -0.00073 2.69849 R22 2.06556 0.00590 0.00000 0.00846 0.00846 2.07402 R23 1.85129 -0.00655 0.00000 -0.00755 -0.00755 1.84374 R24 2.06692 0.00245 0.00000 0.00351 0.00351 2.07043 R25 2.06854 -0.00068 0.00000 -0.00098 -0.00098 2.06757 R26 1.85225 -0.00884 0.00000 -0.01020 -0.01020 1.84206 R27 2.72799 0.05337 0.00000 0.07173 0.07173 2.79972 R28 2.31286 0.01794 0.00000 0.01391 0.01391 2.32678 R29 2.31731 0.13733 0.00000 0.10732 0.10732 2.42463 R30 2.31029 0.02414 0.00000 0.01863 0.01863 2.32892 R31 1.84765 -0.00620 0.00000 -0.00712 -0.00712 1.84054 R32 2.69060 0.00706 0.00000 0.00914 0.00914 2.69975 R33 2.06410 0.00592 0.00000 0.00848 0.00848 2.07259 R34 2.06271 0.00512 0.00000 0.00733 0.00733 2.07003 R35 1.85258 -0.00928 0.00000 -0.01071 -0.01071 1.84187 R36 2.06368 0.00062 0.00000 0.00089 0.00089 2.06457 R37 2.06215 0.00197 0.00000 0.00282 0.00282 2.06497 R38 2.06433 0.00520 0.00000 0.00744 0.00744 2.07177 R39 1.66621 0.11325 0.00000 0.10138 0.10138 1.76759 R40 1.85326 -0.01215 0.00000 -0.01403 -0.01403 1.83923 A1 1.91323 0.00840 0.00000 0.01452 0.01438 1.92761 A2 2.00653 -0.00423 0.00000 -0.00841 -0.00842 1.99812 A3 1.87851 0.00121 0.00000 0.00437 0.00432 1.88283 A4 1.91824 -0.01124 0.00000 -0.02320 -0.02319 1.89505 A5 1.89239 0.00105 0.00000 0.00313 0.00310 1.89549 A6 1.85064 0.00521 0.00000 0.01067 0.01073 1.86136 A7 1.92068 -0.01030 0.00000 -0.01807 -0.01802 1.90266 A8 1.93397 -0.00125 0.00000 -0.00400 -0.00392 1.93005 A9 1.86075 0.00423 0.00000 0.00781 0.00781 1.86856 A10 1.95950 0.00944 0.00000 0.01741 0.01734 1.97684 A11 1.87419 0.00140 0.00000 0.00302 0.00304 1.87723 A12 1.91113 -0.00367 0.00000 -0.00639 -0.00644 1.90470 A13 2.05998 -0.00742 0.00000 -0.01631 -0.01618 2.04380 A14 2.01405 -0.01308 0.00000 -0.02390 -0.02388 1.99017 A15 1.91695 0.00775 0.00000 0.01397 0.01397 1.93092 A16 1.88625 0.00109 0.00000 0.00129 0.00131 1.88755 A17 1.92693 0.00208 0.00000 0.00348 0.00354 1.93047 A18 1.86204 0.00540 0.00000 0.01013 0.01010 1.87214 A19 1.84915 -0.00264 0.00000 -0.00377 -0.00382 1.84533 A20 1.93005 0.00154 0.00000 0.00305 0.00305 1.93310 A21 1.94367 -0.00608 0.00000 -0.01261 -0.01260 1.93107 A22 1.91637 -0.00244 0.00000 -0.00623 -0.00622 1.91016 A23 1.89967 0.00382 0.00000 0.00720 0.00721 1.90688 A24 1.90674 -0.00101 0.00000 -0.00128 -0.00130 1.90543 A25 1.86594 0.00435 0.00000 0.01028 0.01022 1.87616 A26 2.23609 -0.00915 0.00000 -0.01596 -0.01596 2.22013 A27 2.02019 0.00341 0.00000 0.00570 0.00570 2.02589 A28 2.02550 0.00572 0.00000 0.01020 0.01020 2.03571 A29 1.91291 0.00669 0.00000 0.01075 0.01073 1.92364 A30 1.88889 -0.00553 0.00000 -0.01133 -0.01130 1.87758 A31 1.89693 -0.00518 0.00000 -0.01037 -0.01038 1.88654 A32 1.99198 -0.00515 0.00000 -0.00900 -0.00903 1.98295 A33 1.90218 0.00305 0.00000 0.00809 0.00812 1.91031 A34 1.86862 0.00586 0.00000 0.01134 0.01134 1.87996 A35 1.98658 -0.00492 0.00000 -0.00994 -0.00992 1.97666 A36 1.91777 -0.00626 0.00000 -0.01280 -0.01276 1.90501 A37 1.89979 0.00234 0.00000 0.00380 0.00381 1.90360 A38 1.89281 0.00698 0.00000 0.01276 0.01266 1.90547 A39 1.89025 -0.00048 0.00000 -0.00046 -0.00051 1.88974 A40 1.87321 0.00284 0.00000 0.00783 0.00781 1.88102 A41 1.84479 0.00244 0.00000 0.00476 0.00476 1.84955 A42 1.96274 -0.00489 0.00000 -0.00781 -0.00783 1.95490 A43 1.91344 0.00174 0.00000 0.00348 0.00347 1.91691 A44 1.88165 0.00355 0.00000 0.00647 0.00648 1.88812 A45 1.92188 0.00044 0.00000 -0.00060 -0.00058 1.92131 A46 1.90973 0.00053 0.00000 0.00072 0.00074 1.91047 A47 1.87177 -0.00116 0.00000 -0.00188 -0.00190 1.86987 A48 1.84324 0.00287 0.00000 0.00559 0.00559 1.84883 A49 2.10546 -0.02091 0.00000 -0.03469 -0.03469 2.07077 A50 2.12852 0.00831 0.00000 0.01377 0.01377 2.14228 A51 2.04908 0.01258 0.00000 0.02085 0.02085 2.06993 A52 2.11211 -0.04011 0.00000 -0.06652 -0.06653 2.04558 A53 2.15571 -0.01819 0.00000 -0.03017 -0.03017 2.12554 A54 2.01534 0.05829 0.00000 0.09666 0.09665 2.11199 A55 1.85559 0.00427 0.00000 0.00831 0.00831 1.86390 A56 1.94940 -0.02682 0.00000 -0.04694 -0.04695 1.90245 A57 1.92861 -0.00050 0.00000 -0.00398 -0.00388 1.92473 A58 1.93077 0.00126 0.00000 0.00030 0.00051 1.93128 A59 1.88831 0.01334 0.00000 0.02445 0.02405 1.91236 A60 1.87398 0.01492 0.00000 0.02863 0.02841 1.90240 A61 1.89070 -0.00092 0.00000 0.00005 -0.00026 1.89044 A62 1.84722 -0.00002 0.00000 -0.00003 -0.00003 1.84719 A63 1.90609 -0.00283 0.00000 -0.00581 -0.00581 1.90028 A64 1.92699 0.00009 0.00000 -0.00001 -0.00004 1.92695 A65 1.96756 0.00692 0.00000 0.01398 0.01397 1.98153 A66 1.89782 -0.00188 0.00000 -0.00464 -0.00466 1.89316 A67 1.87489 -0.00065 0.00000 -0.00089 -0.00088 1.87401 A68 1.88867 -0.00192 0.00000 -0.00320 -0.00323 1.88545 A69 2.10308 -0.03227 0.00000 -0.06289 -0.06289 2.04019 A70 1.83313 0.00666 0.00000 0.01297 0.01297 1.84610 D1 0.95469 0.00410 0.00000 0.00998 0.01004 0.96473 D2 3.13229 0.00794 0.00000 0.01655 0.01666 -3.13423 D3 -1.07255 0.00537 0.00000 0.01134 0.01142 -1.06113 D4 3.12557 -0.00728 0.00000 -0.01555 -0.01561 3.10996 D5 -0.98001 -0.00343 0.00000 -0.00899 -0.00899 -0.98900 D6 1.09834 -0.00600 0.00000 -0.01420 -0.01423 1.08411 D7 -1.10019 -0.00244 0.00000 -0.00418 -0.00424 -1.10443 D8 1.07742 0.00141 0.00000 0.00238 0.00238 1.07980 D9 -3.12742 -0.00117 0.00000 -0.00283 -0.00286 -3.13028 D10 -1.01522 -0.00559 0.00000 -0.01225 -0.01231 -1.02752 D11 3.04657 0.00187 0.00000 0.00481 0.00488 3.05145 D12 1.03097 0.00115 0.00000 0.00290 0.00292 1.03389 D13 3.08822 0.00059 0.00000 0.00281 0.00276 3.09097 D14 -1.00358 -0.00031 0.00000 0.00057 0.00045 -1.00313 D15 1.00614 0.00126 0.00000 0.00421 0.00411 1.01025 D16 -1.02672 -0.00047 0.00000 -0.00291 -0.00276 -1.02948 D17 1.16467 -0.00136 0.00000 -0.00515 -0.00507 1.15960 D18 -3.10879 0.00021 0.00000 -0.00151 -0.00141 -3.11020 D19 1.01515 -0.00204 0.00000 -0.00509 -0.00507 1.01008 D20 -3.07664 -0.00294 0.00000 -0.00733 -0.00738 -3.08402 D21 -1.06692 -0.00137 0.00000 -0.00369 -0.00371 -1.07064 D22 -0.93668 0.00066 0.00000 0.00045 0.00042 -0.93625 D23 -3.05124 -0.00113 0.00000 -0.00226 -0.00228 -3.05352 D24 1.16868 -0.00121 0.00000 -0.00323 -0.00328 1.16540 D25 -3.09953 0.00315 0.00000 0.00654 0.00660 -3.09293 D26 1.06909 0.00136 0.00000 0.00383 0.00390 1.07299 D27 -0.99417 0.00128 0.00000 0.00286 0.00289 -0.99128 D28 1.08210 0.00107 0.00000 0.00195 0.00194 1.08404 D29 -1.03246 -0.00072 0.00000 -0.00076 -0.00076 -1.03322 D30 -3.09572 -0.00080 0.00000 -0.00173 -0.00177 -3.09749 D31 2.52915 0.00001 0.00000 -0.00296 -0.00295 2.52621 D32 -0.55286 0.00031 0.00000 -0.00217 -0.00216 -0.55502 D33 -1.59860 -0.00747 0.00000 -0.01681 -0.01681 -1.61541 D34 1.60258 -0.00717 0.00000 -0.01602 -0.01602 1.58655 D35 0.48144 -0.00217 0.00000 -0.00625 -0.00626 0.47517 D36 -2.60057 -0.00188 0.00000 -0.00546 -0.00548 -2.60605 D37 0.96450 0.00262 0.00000 0.00610 0.00614 0.97064 D38 -3.13629 -0.00312 0.00000 -0.00565 -0.00570 3.14120 D39 -1.11269 -0.00191 0.00000 -0.00382 -0.00374 -1.11643 D40 -3.09530 0.00023 0.00000 0.00056 0.00055 -3.09475 D41 -0.96881 0.00119 0.00000 0.00063 0.00070 -0.96811 D42 1.07784 0.00241 0.00000 0.00499 0.00503 1.08287 D43 1.00164 -0.00173 0.00000 -0.00248 -0.00252 0.99911 D44 3.12813 -0.00077 0.00000 -0.00241 -0.00237 3.12575 D45 -1.10841 0.00045 0.00000 0.00196 0.00195 -1.10645 D46 -0.99993 -0.00261 0.00000 -0.00533 -0.00539 -1.00532 D47 1.12656 -0.00165 0.00000 -0.00525 -0.00524 1.12132 D48 -3.10997 -0.00043 0.00000 -0.00089 -0.00091 -3.11089 D49 -1.12080 0.00548 0.00000 0.01097 0.01096 -1.10983 D50 1.11953 -0.00415 0.00000 -0.00702 -0.00700 1.11253 D51 3.12921 0.00178 0.00000 0.00453 0.00452 3.13373 D52 0.90923 0.00082 0.00000 0.00204 0.00203 0.91126 D53 3.05349 -0.00073 0.00000 -0.00161 -0.00162 3.05187 D54 -1.19751 0.00080 0.00000 0.00163 0.00164 -1.19587 D55 3.04967 -0.00324 0.00000 -0.00694 -0.00694 3.04273 D56 -1.08925 -0.00479 0.00000 -0.01059 -0.01060 -1.09985 D57 0.94293 -0.00326 0.00000 -0.00735 -0.00733 0.93560 D58 -1.20186 0.00354 0.00000 0.00867 0.00866 -1.19320 D59 0.94239 0.00198 0.00000 0.00502 0.00501 0.94740 D60 2.97458 0.00352 0.00000 0.00826 0.00827 2.98285 D61 3.13786 0.00177 0.00000 0.00388 0.00389 -3.14143 D62 1.00565 0.00121 0.00000 0.00337 0.00342 1.00907 D63 -1.05197 -0.00198 0.00000 -0.00453 -0.00459 -1.05656 D64 -2.72023 -0.00724 0.00000 -0.01885 -0.01885 -2.73909 D65 0.40387 -0.00899 0.00000 -0.02353 -0.02352 0.38035 D66 0.36162 -0.00761 0.00000 -0.01978 -0.01978 0.34184 D67 -2.79746 -0.00936 0.00000 -0.02445 -0.02445 -2.82191 D68 -0.87786 -0.00354 0.00000 -0.00749 -0.00752 -0.88538 D69 -3.01736 -0.00269 0.00000 -0.00608 -0.00612 -3.02349 D70 1.21267 -0.00185 0.00000 -0.00387 -0.00392 1.20875 D71 -2.99940 0.00222 0.00000 0.00544 0.00544 -2.99396 D72 1.14428 0.00307 0.00000 0.00684 0.00685 1.15112 D73 -0.90888 0.00391 0.00000 0.00905 0.00905 -0.89983 D74 1.19609 -0.00407 0.00000 -0.00892 -0.00888 1.18721 D75 -0.94342 -0.00321 0.00000 -0.00751 -0.00747 -0.95089 D76 -2.99657 -0.00237 0.00000 -0.00530 -0.00527 -3.00184 D77 1.06726 -0.00234 0.00000 -0.00394 -0.00405 1.06321 D78 -2.08207 -0.00419 0.00000 -0.00899 -0.00900 -2.09106 D79 -3.08117 -0.00129 0.00000 -0.00454 -0.00455 -3.08572 D80 0.05268 -0.00314 0.00000 -0.00958 -0.00949 0.04319 D81 -0.97468 0.00347 0.00000 0.00803 0.00800 -0.96667 D82 2.15918 0.00162 0.00000 0.00299 0.00306 2.16224 D83 3.02466 0.00333 0.00000 0.00546 0.00545 3.03011 D84 0.94075 -0.00349 0.00000 -0.00616 -0.00610 0.93466 D85 -1.22189 -0.00270 0.00000 -0.00712 -0.00718 -1.22906 D86 -3.10704 -0.00309 0.00000 -0.00698 -0.00696 -3.11401 D87 1.07311 -0.00173 0.00000 -0.00388 -0.00402 1.06909 D88 -1.02066 -0.00107 0.00000 -0.00155 -0.00151 -1.02217 D89 1.03589 0.00316 0.00000 0.00683 0.00690 1.04280 D90 -1.06714 0.00452 0.00000 0.00993 0.00985 -1.05729 D91 3.12228 0.00518 0.00000 0.01226 0.01236 3.13463 D92 -0.99167 -0.00366 0.00000 -0.00897 -0.00893 -1.00060 D93 -3.09471 -0.00230 0.00000 -0.00587 -0.00598 -3.10069 D94 1.09471 -0.00164 0.00000 -0.00354 -0.00347 1.09123 D95 3.04701 0.00333 0.00000 0.00787 0.00788 3.05489 D96 -1.05471 -0.00225 0.00000 -0.00441 -0.00448 -1.05919 D97 0.98385 0.00232 0.00000 0.00582 0.00587 0.98972 D98 2.12272 0.00069 0.00000 0.00117 0.00115 2.12388 D99 -2.07459 -0.00334 0.00000 -0.00818 -0.00818 -2.08278 D100 0.04008 -0.00097 0.00000 -0.00267 -0.00266 0.03742 D101 -1.00216 0.00239 0.00000 0.00567 0.00566 -0.99649 D102 1.08371 -0.00165 0.00000 -0.00367 -0.00367 1.08004 D103 -3.08480 0.00072 0.00000 0.00183 0.00185 -3.08295 D104 3.11541 -0.00062 0.00000 -0.00160 -0.00176 3.11365 D105 -0.01904 0.00138 0.00000 0.00353 0.00368 -0.01537 D106 3.13394 0.00155 0.00000 0.00384 0.00382 3.13775 D107 -1.02282 -0.00711 0.00000 -0.01444 -0.01494 -1.03775 D108 1.01435 0.00653 0.00000 0.01327 0.01379 1.02814 Item Value Threshold Converged? Maximum Force 0.137332 0.002500 NO RMS Force 0.017549 0.001667 NO Maximum Displacement 0.246349 0.010000 NO RMS Displacement 0.058362 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555362 0.000000 3 O 1.439827 2.461038 0.000000 4 C 1.544494 2.606866 2.423956 0.000000 5 C 2.527536 1.548998 2.877959 3.940309 0.000000 6 N 2.452136 1.426201 3.709095 2.994807 2.485675 7 C 2.446154 2.959578 1.427531 3.759249 2.564128 8 C 2.590208 3.989429 2.965327 1.543480 5.116142 9 O 2.444101 2.999965 2.910034 1.426626 4.403067 10 C 2.916620 2.545743 2.441806 4.355564 1.544513 11 O 3.793037 2.446234 4.169388 5.044725 1.424430 12 C 3.682741 2.480465 4.860709 3.972477 3.380298 13 C 3.702990 4.295663 2.353320 4.752606 3.897789 14 O 2.891293 3.581057 2.315756 4.220260 3.034955 15 C 3.959001 5.175978 4.398569 2.570944 6.464539 16 O 2.937016 4.371353 3.435749 2.422277 5.263881 17 C 4.678506 3.768005 5.994101 4.607618 4.753011 18 O 4.327129 2.901916 5.265702 4.743563 3.506900 19 O 4.183714 5.121678 2.815481 4.971558 4.927722 20 O 4.607790 4.886762 3.311642 5.678557 4.304032 21 O 5.003780 6.370539 5.212379 3.804669 7.528946 22 H 1.097761 2.161612 2.070424 2.135892 2.757912 23 H 2.149668 1.096145 2.683763 2.834002 2.150658 24 H 2.153017 2.814291 3.357821 1.094181 4.236221 25 H 2.810056 2.176696 3.301016 4.256973 1.098206 26 H 2.549496 2.057891 3.937495 2.968312 2.991342 27 H 2.845986 4.305655 2.650954 2.166506 5.256270 28 H 2.603384 3.289593 2.542502 1.937313 4.480852 29 H 3.892677 3.494440 3.381803 5.381383 2.175787 30 H 3.360289 2.829236 2.769297 4.593526 2.153408 31 H 4.456362 3.272012 4.654314 5.821026 1.934261 32 H 3.732718 4.156886 3.143616 5.136797 3.263850 33 H 4.258671 5.309201 4.996261 2.835445 6.667594 34 H 4.277805 5.338710 4.599507 2.819712 6.697286 35 H 3.801105 5.287387 4.059440 3.251236 6.115763 36 H 5.169783 4.313871 6.417577 4.851731 5.443767 37 H 5.532953 4.501008 6.837020 5.616350 5.228438 38 H 4.518185 3.938397 5.923781 4.287285 5.010377 39 H 5.077693 5.977727 3.679679 5.789616 5.748085 40 H 5.809444 7.095711 6.079568 4.493417 8.334545 6 7 8 9 10 6 N 0.000000 7 C 4.281533 0.000000 8 C 4.415041 4.269870 0.000000 9 O 3.482844 4.265169 2.442872 0.000000 10 C 3.828429 1.548245 5.275009 4.676114 0.000000 11 O 2.942967 3.800221 6.363148 5.276233 2.421911 12 C 1.342706 5.426477 5.451359 4.110223 4.748830 13 C 5.675381 1.488819 4.990224 5.025838 2.541727 14 O 4.635193 1.433250 4.478847 5.093935 2.435003 15 C 5.364388 5.755497 1.535093 2.960697 6.704793 16 O 4.650852 4.447727 1.427978 3.677680 5.516866 17 C 2.430055 6.695182 5.943329 4.792486 6.155094 18 O 2.259939 5.682085 6.278256 4.603551 4.744126 19 O 6.433162 2.368408 4.804866 5.328612 3.716624 20 O 6.300736 2.380825 6.062716 5.737443 2.783499 21 O 6.641464 6.460897 2.413647 4.258034 7.611715 22 H 2.699804 2.701894 2.775631 3.357107 3.274356 23 H 2.064045 3.284444 4.276264 2.669081 2.767079 24 H 2.640932 4.574497 2.140577 2.019621 4.975740 25 H 2.728183 2.866278 5.272766 5.009563 2.169268 26 H 0.983661 4.542184 4.185563 3.785361 4.316640 27 H 5.024024 3.896400 1.097526 2.720014 5.088902 28 H 4.090533 3.868543 2.603496 0.975667 4.421940 29 H 4.643561 2.182287 6.220354 5.767386 1.095622 30 H 4.150651 2.173227 5.598852 4.573653 1.094109 31 H 3.818036 3.992845 7.046256 6.118324 2.528751 32 H 5.195732 1.951788 5.452438 5.956605 2.521370 33 H 5.201164 6.333365 2.174043 3.336008 7.140590 34 H 5.592479 6.010470 2.177777 2.642819 6.870937 35 H 5.623288 5.007946 1.936166 4.365592 6.222986 36 H 3.143420 7.245434 6.176453 4.751671 6.736251 37 H 3.146612 7.392241 6.941145 5.853183 6.708483 38 H 2.569155 6.711705 5.442712 4.712113 6.393583 39 H 7.316192 3.217813 5.547921 6.031025 4.438532 40 H 7.265884 7.369070 3.242273 4.780663 8.471326 11 12 13 14 15 11 O 0.000000 12 C 3.293456 0.000000 13 C 4.951603 6.756537 0.000000 14 O 4.339312 5.898887 2.359933 0.000000 15 C 7.613903 6.180755 6.380878 6.011572 0.000000 16 O 6.588043 5.814563 5.286683 4.187688 2.415712 17 C 4.699006 1.481549 8.052161 7.034646 6.387006 18 O 2.980037 1.231276 6.896331 6.343752 7.036726 19 O 6.101926 7.592552 1.283061 2.775538 6.108292 20 O 5.068246 7.240507 1.232411 3.343967 7.402321 21 O 8.769496 7.539837 6.889985 6.556568 1.428644 22 H 4.091506 4.034007 4.039837 2.558302 4.187850 23 H 2.667475 2.644354 4.374898 4.239457 5.319723 24 H 5.205011 3.477668 5.709502 4.877644 2.761140 25 H 2.043445 3.739545 4.271763 2.782501 6.663122 26 H 3.631207 1.988657 5.983166 4.618595 5.106932 27 H 6.543550 6.098068 4.313538 4.224695 2.148875 28 H 5.406937 4.796324 4.377275 4.843250 3.257175 29 H 2.702905 5.515268 2.851404 2.652903 7.690459 30 H 2.603704 4.864354 2.733340 3.371079 6.922421 31 H 0.974774 4.204435 5.023618 4.393333 8.371656 32 H 4.378664 6.395399 2.587118 0.973969 6.985454 33 H 7.740773 5.903418 7.136299 6.497888 1.096765 34 H 7.748449 6.262336 6.525179 6.500497 1.095413 35 H 7.472766 6.783622 5.644078 4.670852 2.546032 36 H 5.356353 2.106190 8.514810 7.732502 6.414702 37 H 4.953564 2.125565 8.784337 7.649723 7.423524 38 H 5.224101 2.166569 8.096866 6.888156 5.803785 39 H 6.848124 8.442353 1.899190 3.635839 6.756281 40 H 9.524899 8.054992 7.790497 7.509537 1.935013 16 17 18 19 20 16 O 0.000000 17 C 6.222380 0.000000 18 O 6.775174 2.336105 0.000000 19 O 5.021809 8.784147 7.864760 0.000000 20 O 6.465718 8.623348 7.175433 2.189587 0.000000 21 O 2.811665 7.738902 8.415584 6.357829 7.962948 22 H 2.548559 4.882333 4.836542 4.399521 5.053863 23 H 4.959712 3.979779 2.704910 5.256817 4.781512 24 H 2.673307 3.810806 4.436860 5.978596 6.625264 25 H 5.119700 4.935313 4.087770 5.173333 4.817933 26 H 4.159753 2.555269 3.094435 6.606892 6.746837 27 H 2.049525 6.765332 6.787829 3.960469 5.374378 28 H 3.894656 5.635954 5.151080 4.623599 5.036678 29 H 6.316205 6.919028 5.440962 4.032119 2.850751 30 H 6.085862 6.319487 4.636556 3.969323 2.622055 31 H 7.169798 5.560920 3.870237 6.211421 5.018015 32 H 5.122925 7.584968 6.736381 3.123797 3.305593 33 H 2.683087 5.866572 6.862852 6.963592 8.166485 34 H 3.368859 6.503319 6.981881 6.310530 7.428149 35 H 0.974677 7.161791 7.735354 5.160176 6.847957 36 H 6.650882 1.092523 2.626955 9.225416 9.043869 37 H 7.107160 1.092737 2.680656 9.579070 9.305634 38 H 5.564709 1.096335 3.262196 8.697889 8.804810 39 H 5.814051 9.654508 8.654230 0.935369 2.351621 40 H 3.685989 8.122098 8.932205 7.263884 8.830753 21 22 23 24 25 21 O 0.000000 22 H 5.077403 0.000000 23 H 6.570323 3.046427 0.000000 24 H 4.074166 2.444909 3.166396 0.000000 25 H 7.639759 2.590027 3.060738 4.431082 0.000000 26 H 6.308502 2.426466 2.888873 2.409087 2.893351 27 H 2.624351 3.154590 4.473983 3.048453 5.494586 28 H 4.355929 3.581354 2.856909 2.816349 5.157915 29 H 8.527628 4.055867 3.780933 5.967416 2.464574 30 H 7.886857 3.987113 2.606559 5.270227 3.054998 31 H 9.459761 4.634025 3.544837 6.034157 2.258073 32 H 7.514175 3.395677 4.796966 5.757817 2.920639 33 H 2.072105 4.370366 5.534610 2.579690 6.789140 34 H 2.063956 4.749402 5.255731 3.107142 7.060822 35 H 2.403066 3.420728 5.833613 3.561241 5.951998 36 H 7.802784 5.535742 4.277183 4.071075 5.778153 37 H 8.750413 5.635692 4.768165 4.821760 5.306078 38 H 7.086279 4.548595 4.336946 3.336275 5.030036 39 H 6.898893 5.330349 6.027184 6.824564 6.031139 40 H 0.973280 5.924957 7.233788 4.637917 8.474797 26 27 28 29 30 26 H 0.000000 27 H 4.925059 0.000000 28 H 4.453463 2.463472 0.000000 29 H 5.075638 5.998912 5.495197 0.000000 30 H 4.814393 5.340212 4.219957 1.761771 0.000000 31 H 4.400463 7.153284 6.169036 2.387967 2.803485 32 H 5.221452 5.178097 5.683787 2.312846 3.490446 33 H 4.825810 3.064605 3.887378 8.125083 7.409990 34 H 5.509407 2.506804 2.864247 7.907750 6.915460 35 H 5.127913 2.238861 4.466595 6.976079 6.787382 36 H 3.392790 6.985299 5.620515 7.572851 6.751886 37 H 3.223833 7.764817 6.669570 7.353429 6.908067 38 H 2.284794 6.368275 5.610450 7.177817 6.689405 39 H 7.522759 4.618861 5.248486 4.653932 4.565819 40 H 6.934442 3.506856 4.939588 9.416246 8.695381 31 32 33 34 35 31 H 0.000000 32 H 4.214438 0.000000 33 H 8.537950 7.460004 0.000000 34 H 8.549042 7.463413 1.777037 0.000000 35 H 8.014256 5.580225 2.939619 3.541285 0.000000 36 H 6.265921 8.333022 5.879599 6.368450 7.557422 37 H 5.715541 8.104547 6.866307 7.580085 8.049543 38 H 6.062006 7.505483 5.167909 6.058856 6.469993 39 H 6.907247 3.851627 7.672019 6.890715 5.860455 40 H 10.256382 8.471292 2.282008 2.269343 3.298794 36 37 38 39 40 36 H 0.000000 37 H 1.773167 0.000000 38 H 1.763756 1.771313 0.000000 39 H 10.059926 10.457393 9.592530 0.000000 40 H 8.083139 9.137711 7.449284 7.771336 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069397 -0.223449 0.271845 2 6 0 1.436648 0.013258 -0.036292 3 8 0 -0.865351 0.856990 -0.249893 4 6 0 -0.632043 -1.555623 -0.270560 5 6 0 1.854390 1.396869 0.520939 6 7 0 2.226952 -1.060214 0.470783 7 6 0 -0.572815 2.169942 0.228046 8 6 0 -2.107831 -1.812456 0.101484 9 8 0 -0.447976 -1.641260 -1.682668 10 6 0 0.919671 2.505818 -0.010146 11 8 0 3.197591 1.700252 0.156562 12 6 0 3.335687 -1.581922 -0.078204 13 6 0 -1.510532 3.111910 -0.442748 14 8 0 -0.851372 2.204279 1.633546 15 6 0 -2.629439 -3.169881 -0.390280 16 8 0 -2.252594 -1.740398 1.520277 17 6 0 3.719412 -2.968137 0.276973 18 8 0 4.034643 -0.964527 -0.882148 19 8 0 -2.764962 2.935042 -0.239358 20 8 0 -1.106434 4.033700 -1.153975 21 8 0 -4.006360 -3.296938 -0.031157 22 1 0 -0.189768 -0.252097 1.362610 23 1 0 1.539665 0.051202 -1.126926 24 1 0 -0.042700 -2.373156 0.155524 25 1 0 1.805878 1.378993 1.617928 26 1 0 1.893368 -1.494165 1.288094 27 1 0 -2.731188 -1.024020 -0.339374 28 1 0 -0.978131 -0.917895 -2.066863 29 1 0 1.170406 3.461545 0.463251 30 1 0 1.100854 2.620185 -1.083071 31 1 0 3.387079 2.576661 0.538906 32 1 0 -0.549915 3.071327 1.959073 33 1 0 -2.054362 -3.985528 0.064582 34 1 0 -2.536114 -3.248322 -1.478889 35 1 0 -3.207439 -1.828342 1.695017 36 1 0 3.768286 -3.566319 -0.635933 37 1 0 4.703171 -2.981189 0.752497 38 1 0 3.009417 -3.459408 0.952627 39 1 0 -3.349111 3.543161 -0.644176 40 1 0 -4.288045 -4.166236 -0.366193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2860869 0.2691654 0.1557779 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1933.7631379572 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.30509530 A.U. after 15 cycles Convg = 0.9449D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.049466158 RMS 0.007284974 Step number 2 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.69D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00461 0.00514 Eigenvalues --- 0.01173 0.01276 0.01317 0.01320 0.01325 Eigenvalues --- 0.01334 0.01377 0.01512 0.01677 0.01980 Eigenvalues --- 0.02149 0.02223 0.02544 0.02959 0.03027 Eigenvalues --- 0.03793 0.03812 0.03990 0.04080 0.04192 Eigenvalues --- 0.04563 0.04651 0.04720 0.04786 0.05123 Eigenvalues --- 0.05126 0.05287 0.05686 0.05696 0.05799 Eigenvalues --- 0.06859 0.07231 0.07441 0.07444 0.07542 Eigenvalues --- 0.07857 0.07896 0.08143 0.09236 0.10903 Eigenvalues --- 0.11332 0.11356 0.13708 0.14396 0.15144 Eigenvalues --- 0.15688 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16839 0.16946 0.17485 0.18569 0.19122 Eigenvalues --- 0.19791 0.19858 0.20264 0.21885 0.22048 Eigenvalues --- 0.24572 0.24996 0.25000 0.25139 0.26433 Eigenvalues --- 0.26447 0.26720 0.26978 0.27036 0.27497 Eigenvalues --- 0.28277 0.34075 0.34196 0.34283 0.34320 Eigenvalues --- 0.34381 0.34391 0.34465 0.34540 0.34564 Eigenvalues --- 0.34576 0.34645 0.34670 0.36329 0.36935 Eigenvalues --- 0.37283 0.39338 0.40794 0.41225 0.41315 Eigenvalues --- 0.41419 0.41903 0.45456 0.51239 0.51305 Eigenvalues --- 0.51341 0.51445 0.51820 0.61764 0.66111 Eigenvalues --- 0.74291 0.87475 0.93803 1.001791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.70764 -0.70764 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 0.280 Iteration 1 RMS(Cart)= 0.09349489 RMS(Int)= 0.00422839 Iteration 2 RMS(Cart)= 0.00631442 RMS(Int)= 0.00006359 Iteration 3 RMS(Cart)= 0.00002611 RMS(Int)= 0.00006268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93921 -0.00531 -0.00328 -0.00026 -0.00345 2.93576 R2 2.72088 -0.00653 -0.00381 -0.00050 -0.00425 2.71663 R3 2.91867 -0.00941 -0.00602 -0.00344 -0.00946 2.90921 R4 2.07447 0.00096 0.00087 -0.00034 0.00053 2.07500 R5 2.92718 -0.00658 -0.00269 -0.00336 -0.00606 2.92112 R6 2.69513 0.01640 0.00937 0.00152 0.01089 2.70602 R7 2.07141 -0.00041 -0.00012 -0.00034 -0.00046 2.07096 R8 2.69764 -0.01690 -0.00773 -0.00846 -0.01618 2.68147 R9 2.91675 -0.00755 -0.00506 -0.00217 -0.00724 2.90952 R10 2.69593 -0.00083 -0.00042 -0.00022 -0.00064 2.69529 R11 2.06770 0.00020 0.00019 -0.00009 0.00010 2.06780 R12 2.91871 -0.00344 -0.00192 -0.00286 -0.00484 2.91386 R13 2.69178 -0.00177 -0.00098 -0.00033 -0.00131 2.69048 R14 2.07531 0.00280 0.00147 0.00106 0.00253 2.07784 R15 2.53735 0.03081 0.01623 -0.00127 0.01496 2.55230 R16 1.85885 0.02771 0.01788 -0.00475 0.01312 1.87197 R17 2.92576 -0.00819 -0.00444 -0.00687 -0.01139 2.91437 R18 2.81346 0.02522 0.01151 0.01111 0.02262 2.83608 R19 2.70845 0.00044 0.00069 -0.00069 -0.00001 2.70844 R20 2.90091 -0.00889 -0.00549 -0.00341 -0.00890 2.89201 R21 2.69849 -0.00099 -0.00014 -0.00090 -0.00104 2.69745 R22 2.07402 0.00281 0.00168 0.00067 0.00235 2.07637 R23 1.84374 -0.00298 -0.00150 -0.00039 -0.00189 1.84186 R24 2.07043 0.00128 0.00070 0.00044 0.00113 2.07156 R25 2.06757 -0.00032 -0.00019 -0.00007 -0.00026 2.06730 R26 1.84206 -0.00413 -0.00202 -0.00063 -0.00265 1.83941 R27 2.79972 0.02422 0.01422 0.00396 0.01818 2.81790 R28 2.32678 -0.00624 0.00276 -0.00672 -0.00396 2.32282 R29 2.42463 0.04947 0.02128 -0.00178 0.01950 2.44413 R30 2.32892 -0.01403 0.00369 -0.01184 -0.00815 2.32077 R31 1.84054 -0.00287 -0.00141 -0.00042 -0.00183 1.83871 R32 2.69975 0.00274 0.00181 -0.00004 0.00178 2.70152 R33 2.07259 0.00290 0.00168 0.00077 0.00245 2.07504 R34 2.07003 0.00212 0.00145 0.00014 0.00159 2.07162 R35 1.84187 -0.00404 -0.00212 -0.00039 -0.00252 1.83936 R36 2.06457 0.00051 0.00018 0.00037 0.00055 2.06512 R37 2.06497 0.00102 0.00056 0.00034 0.00090 2.06587 R38 2.07177 0.00140 0.00148 -0.00090 0.00058 2.07235 R39 1.76759 0.03794 0.02010 -0.00367 0.01642 1.78402 R40 1.83923 -0.00499 -0.00278 -0.00023 -0.00302 1.83622 A1 1.92761 0.00369 0.00285 -0.00287 -0.00025 1.92736 A2 1.99812 -0.00168 -0.00167 -0.00618 -0.00814 1.98998 A3 1.88283 0.00112 0.00086 0.01283 0.01364 1.89647 A4 1.89505 -0.00738 -0.00460 -0.02092 -0.02568 1.86937 A5 1.89549 0.00101 0.00061 0.00672 0.00736 1.90285 A6 1.86136 0.00347 0.00213 0.01209 0.01434 1.87570 A7 1.90266 -0.00497 -0.00357 0.00339 -0.00013 1.90253 A8 1.93005 -0.00095 -0.00078 -0.00609 -0.00693 1.92312 A9 1.86856 0.00278 0.00155 0.00699 0.00852 1.87709 A10 1.97684 0.00434 0.00344 -0.00463 -0.00122 1.97561 A11 1.87723 0.00112 0.00060 0.00752 0.00808 1.88531 A12 1.90470 -0.00229 -0.00128 -0.00615 -0.00739 1.89731 A13 2.04380 -0.00468 -0.00321 -0.00242 -0.00554 2.03826 A14 1.99017 -0.00773 -0.00473 -0.00727 -0.01200 1.97817 A15 1.93092 0.00404 0.00277 0.00109 0.00384 1.93476 A16 1.88755 0.00088 0.00026 0.00081 0.00107 1.88862 A17 1.93047 0.00163 0.00070 0.00089 0.00159 1.93206 A18 1.87214 0.00301 0.00200 0.00294 0.00493 1.87707 A19 1.84533 -0.00143 -0.00076 0.00235 0.00157 1.84690 A20 1.93310 0.00009 0.00060 -0.00318 -0.00263 1.93047 A21 1.93107 -0.00454 -0.00250 -0.00949 -0.01192 1.91915 A22 1.91016 -0.00178 -0.00123 -0.00838 -0.00959 1.90056 A23 1.90688 0.00334 0.00143 0.00544 0.00678 1.91366 A24 1.90543 -0.00024 -0.00026 0.00181 0.00151 1.90695 A25 1.87616 0.00327 0.00203 0.01445 0.01638 1.89255 A26 2.22013 -0.00772 -0.00316 -0.00881 -0.01197 2.20816 A27 2.02589 0.00405 0.00113 0.00645 0.00758 2.03347 A28 2.03571 0.00367 0.00202 0.00255 0.00457 2.04028 A29 1.92364 0.00412 0.00213 -0.00225 -0.00022 1.92341 A30 1.87758 -0.00355 -0.00224 -0.00787 -0.01010 1.86748 A31 1.88654 -0.00344 -0.00206 -0.00378 -0.00581 1.88073 A32 1.98295 -0.00397 -0.00179 -0.00436 -0.00625 1.97669 A33 1.91031 0.00279 0.00161 0.01031 0.01195 1.92226 A34 1.87996 0.00391 0.00225 0.00783 0.01007 1.89002 A35 1.97666 -0.00157 -0.00197 -0.00345 -0.00545 1.97121 A36 1.90501 -0.00478 -0.00253 -0.00949 -0.01202 1.89299 A37 1.90360 0.00107 0.00076 -0.00003 0.00076 1.90436 A38 1.90547 0.00351 0.00251 -0.00046 0.00194 1.90741 A39 1.88974 -0.00085 -0.00010 -0.00037 -0.00052 1.88923 A40 1.88102 0.00290 0.00155 0.01493 0.01648 1.89750 A41 1.84955 0.00158 0.00094 0.00178 0.00272 1.85227 A42 1.95490 -0.00260 -0.00155 -0.00458 -0.00616 1.94874 A43 1.91691 0.00090 0.00069 0.00292 0.00361 1.92052 A44 1.88812 0.00228 0.00128 0.00332 0.00460 1.89272 A45 1.92131 0.00033 -0.00011 -0.00055 -0.00062 1.92068 A46 1.91047 -0.00001 0.00015 0.00025 0.00039 1.91086 A47 1.86987 -0.00079 -0.00038 -0.00115 -0.00154 1.86833 A48 1.84883 0.00320 0.00111 0.00612 0.00723 1.85606 A49 2.07077 -0.01332 -0.00688 -0.00963 -0.01652 2.05424 A50 2.14228 0.00310 0.00273 -0.00047 0.00224 2.14453 A51 2.06993 0.01020 0.00413 0.00989 0.01400 2.08393 A52 2.04558 -0.01971 -0.01319 -0.00722 -0.02045 2.02514 A53 2.12554 0.00174 -0.00598 0.01714 0.01113 2.13667 A54 2.11199 0.01794 0.01916 -0.01007 0.00905 2.12105 A55 1.86390 0.00337 0.00165 0.00495 0.00660 1.87050 A56 1.90245 -0.01518 -0.00931 -0.01014 -0.01947 1.88297 A57 1.92473 -0.00059 -0.00077 -0.00546 -0.00622 1.91850 A58 1.93128 0.00070 0.00010 -0.00040 -0.00019 1.93109 A59 1.91236 0.00712 0.00477 0.00299 0.00753 1.91989 A60 1.90240 0.00869 0.00563 0.01091 0.01647 1.91886 A61 1.89044 -0.00036 -0.00005 0.00245 0.00226 1.89270 A62 1.84719 -0.00003 -0.00001 -0.00006 -0.00007 1.84712 A63 1.90028 -0.00251 -0.00115 -0.00489 -0.00605 1.89423 A64 1.92695 -0.00072 -0.00001 -0.00281 -0.00284 1.92411 A65 1.98153 0.00305 0.00277 0.00224 0.00501 1.98653 A66 1.89316 -0.00092 -0.00092 -0.00338 -0.00434 1.88882 A67 1.87401 0.00090 -0.00017 0.00471 0.00454 1.87855 A68 1.88545 0.00010 -0.00064 0.00411 0.00346 1.88890 A69 2.04019 -0.02699 -0.01247 -0.04193 -0.05440 1.98580 A70 1.84610 0.00587 0.00257 0.00954 0.01211 1.85822 D1 0.96473 0.00311 0.00199 -0.00674 -0.00471 0.96002 D2 -3.13423 0.00447 0.00330 -0.01442 -0.01106 3.13790 D3 -1.06113 0.00284 0.00226 -0.02104 -0.01876 -1.07989 D4 3.10996 -0.00501 -0.00309 -0.04126 -0.04439 3.06558 D5 -0.98900 -0.00364 -0.00178 -0.04894 -0.05074 -1.03973 D6 1.08411 -0.00527 -0.00282 -0.05556 -0.05844 1.02567 D7 -1.10443 -0.00089 -0.00084 -0.02094 -0.02183 -1.12625 D8 1.07980 0.00048 0.00047 -0.02862 -0.02818 1.05162 D9 -3.13028 -0.00115 -0.00057 -0.03524 -0.03588 3.11702 D10 -1.02752 -0.00339 -0.00244 -0.00056 -0.00300 -1.03052 D11 3.05145 0.00142 0.00097 0.02412 0.02502 3.07647 D12 1.03389 0.00072 0.00058 0.01742 0.01800 1.05189 D13 3.09097 0.00087 0.00055 -0.08675 -0.08636 3.00462 D14 -1.00313 0.00033 0.00009 -0.09034 -0.09042 -1.09355 D15 1.01025 0.00130 0.00081 -0.08648 -0.08583 0.92442 D16 -1.02948 -0.00120 -0.00055 -0.11111 -0.11144 -1.14092 D17 1.15960 -0.00175 -0.00101 -0.11470 -0.11550 1.04410 D18 -3.11020 -0.00078 -0.00028 -0.11084 -0.11091 3.06207 D19 1.01008 -0.00192 -0.00100 -0.10744 -0.10848 0.90160 D20 -3.08402 -0.00247 -0.00146 -0.11103 -0.11255 3.08662 D21 -1.07064 -0.00150 -0.00074 -0.10716 -0.10795 -1.17859 D22 -0.93625 -0.00010 0.00008 0.00133 0.00131 -0.93494 D23 -3.05352 -0.00132 -0.00045 0.00298 0.00247 -3.05104 D24 1.16540 -0.00149 -0.00065 -0.00385 -0.00459 1.16081 D25 -3.09293 0.00180 0.00131 0.00992 0.01120 -3.08173 D26 1.07299 0.00058 0.00077 0.01158 0.01236 1.08535 D27 -0.99128 0.00041 0.00057 0.00475 0.00530 -0.98598 D28 1.08404 0.00120 0.00038 0.01534 0.01569 1.09973 D29 -1.03322 -0.00002 -0.00015 0.01700 0.01685 -1.01637 D30 -3.09749 -0.00019 -0.00035 0.01016 0.00979 -3.08770 D31 2.52621 -0.00070 -0.00058 -0.03336 -0.03394 2.49226 D32 -0.55502 -0.00074 -0.00043 -0.03746 -0.03790 -0.59292 D33 -1.61541 -0.00477 -0.00333 -0.03685 -0.04016 -1.65556 D34 1.58655 -0.00482 -0.00318 -0.04096 -0.04411 1.54244 D35 0.47517 -0.00214 -0.00124 -0.03459 -0.03585 0.43932 D36 -2.60605 -0.00219 -0.00109 -0.03869 -0.03981 -2.64586 D37 0.97064 0.00220 0.00122 0.01604 0.01731 0.98795 D38 3.14120 -0.00247 -0.00113 0.00398 0.00286 -3.13913 D39 -1.11643 -0.00150 -0.00074 0.00713 0.00647 -1.10996 D40 -3.09475 -0.00004 0.00011 -0.04366 -0.04357 -3.13832 D41 -0.96811 -0.00006 0.00014 -0.05343 -0.05324 -1.02135 D42 1.08287 0.00132 0.00100 -0.04090 -0.03989 1.04298 D43 0.99911 -0.00076 -0.00050 -0.04018 -0.04072 0.95840 D44 3.12575 -0.00078 -0.00047 -0.04995 -0.05039 3.07537 D45 -1.10645 0.00059 0.00039 -0.03742 -0.03703 -1.14348 D46 -1.00532 -0.00159 -0.00107 -0.04507 -0.04619 -1.05150 D47 1.12132 -0.00161 -0.00104 -0.05484 -0.05586 1.06547 D48 -3.11089 -0.00023 -0.00018 -0.04231 -0.04250 3.12980 D49 -1.10983 0.00376 0.00217 0.02641 0.02859 -1.08124 D50 1.11253 -0.00207 -0.00139 0.01838 0.01699 1.12952 D51 3.13373 0.00149 0.00090 0.02358 0.02447 -3.12498 D52 0.91126 0.00037 0.00040 0.00919 0.00955 0.92081 D53 3.05187 -0.00036 -0.00032 0.00742 0.00708 3.05895 D54 -1.19587 0.00048 0.00033 0.00953 0.00986 -1.18602 D55 3.04273 -0.00303 -0.00138 -0.00113 -0.00257 3.04016 D56 -1.09985 -0.00376 -0.00210 -0.00291 -0.00504 -1.10489 D57 0.93560 -0.00292 -0.00145 -0.00080 -0.00226 0.93333 D58 -1.19320 0.00268 0.00172 0.02041 0.02209 -1.17112 D59 0.94740 0.00195 0.00099 0.01863 0.01961 0.96702 D60 2.98285 0.00279 0.00164 0.02074 0.02239 3.00524 D61 -3.14143 0.00105 0.00077 0.00698 0.00777 -3.13366 D62 1.00907 0.00167 0.00068 0.01352 0.01431 1.02338 D63 -1.05656 -0.00173 -0.00091 0.00019 -0.00085 -1.05741 D64 -2.73909 -0.00665 -0.00374 -0.05670 -0.06046 -2.79955 D65 0.38035 -0.00781 -0.00466 -0.06748 -0.07212 0.30823 D66 0.34184 -0.00659 -0.00392 -0.05246 -0.05640 0.28544 D67 -2.82191 -0.00776 -0.00485 -0.06324 -0.06807 -2.88997 D68 -0.88538 -0.00268 -0.00149 -0.01939 -0.02087 -0.90625 D69 -3.02349 -0.00227 -0.00121 -0.01957 -0.02080 -3.04429 D70 1.20875 -0.00149 -0.00078 -0.01800 -0.01879 1.18996 D71 -2.99396 0.00165 0.00108 -0.00458 -0.00348 -2.99744 D72 1.15112 0.00206 0.00136 -0.00476 -0.00341 1.14771 D73 -0.89983 0.00283 0.00179 -0.00319 -0.00140 -0.90123 D74 1.18721 -0.00269 -0.00176 -0.01906 -0.02077 1.16644 D75 -0.95089 -0.00228 -0.00148 -0.01924 -0.02071 -0.97160 D76 -3.00184 -0.00151 -0.00104 -0.01767 -0.01870 -3.02054 D77 1.06321 -0.00152 -0.00080 -0.00739 -0.00824 1.05497 D78 -2.09106 -0.00283 -0.00178 -0.02116 -0.02297 -2.11403 D79 -3.08572 -0.00142 -0.00090 -0.01874 -0.01962 -3.10534 D80 0.04319 -0.00274 -0.00188 -0.03250 -0.03436 0.00884 D81 -0.96667 0.00233 0.00159 -0.00294 -0.00135 -0.96802 D82 2.16224 0.00101 0.00061 -0.01671 -0.01608 2.14616 D83 3.03011 0.00205 0.00108 -0.01133 -0.01028 3.01984 D84 0.93466 -0.00250 -0.00121 -0.01235 -0.01346 0.92119 D85 -1.22906 -0.00185 -0.00142 -0.01843 -0.01992 -1.24898 D86 -3.11401 -0.00243 -0.00138 -0.01577 -0.01713 -3.13114 D87 1.06909 -0.00127 -0.00080 -0.00971 -0.01059 1.05851 D88 -1.02217 -0.00089 -0.00030 -0.00898 -0.00927 -1.03145 D89 1.04280 0.00223 0.00137 -0.00095 0.00047 1.04326 D90 -1.05729 0.00338 0.00195 0.00511 0.00701 -1.05028 D91 3.13463 0.00377 0.00245 0.00584 0.00832 -3.14023 D92 -1.00060 -0.00269 -0.00177 -0.01829 -0.02002 -1.02063 D93 -3.10069 -0.00153 -0.00119 -0.01224 -0.01348 -3.11417 D94 1.09123 -0.00114 -0.00069 -0.01151 -0.01217 1.07906 D95 3.05489 0.00218 0.00156 0.02963 0.03117 3.08606 D96 -1.05919 -0.00061 -0.00089 0.01879 0.01786 -1.04133 D97 0.98972 0.00189 0.00116 0.02643 0.02766 1.01738 D98 2.12388 0.00057 0.00023 -0.00616 -0.00597 2.11791 D99 -2.08278 -0.00252 -0.00162 -0.01498 -0.01661 -2.09938 D100 0.03742 -0.00077 -0.00053 -0.01016 -0.01069 0.02673 D101 -0.99649 0.00176 0.00112 0.00429 0.00541 -0.99108 D102 1.08004 -0.00133 -0.00073 -0.00453 -0.00523 1.07481 D103 -3.08295 0.00042 0.00037 0.00029 0.00068 -3.08227 D104 3.11365 -0.00030 -0.00035 -0.00360 -0.00397 3.10968 D105 -0.01537 0.00113 0.00073 0.00985 0.01060 -0.00476 D106 3.13775 0.00124 0.00076 0.01116 0.01189 -3.13354 D107 -1.03775 -0.00452 -0.00296 0.00004 -0.00312 -1.04088 D108 1.02814 0.00433 0.00273 0.01118 0.01414 1.04228 Item Value Threshold Converged? Maximum Force 0.049466 0.002500 NO RMS Force 0.007285 0.001667 NO Maximum Displacement 0.562687 0.010000 NO RMS Displacement 0.094930 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553537 0.000000 3 O 1.437577 2.457486 0.000000 4 C 1.539486 2.594295 2.395550 0.000000 5 C 2.523325 1.545793 2.870515 3.925997 0.000000 6 N 2.449354 1.431966 3.707041 3.003523 2.486684 7 C 2.432803 2.947454 1.418971 3.726858 2.551678 8 C 2.572692 3.965475 2.980663 1.539650 5.094270 9 O 2.442866 3.038501 2.815051 1.426287 4.401789 10 C 2.907559 2.538689 2.429698 4.322022 1.541950 11 O 3.782014 2.432898 4.158530 5.017260 1.423738 12 C 3.675359 2.485257 4.855818 3.956439 3.398436 13 C 3.697064 4.293256 2.347554 4.714772 3.895727 14 O 2.867344 3.560217 2.303959 4.194670 3.021800 15 C 3.938225 5.149702 4.369580 2.559203 6.438245 16 O 2.932683 4.315004 3.543567 2.408298 5.247386 17 C 4.685739 3.783719 6.007003 4.641935 4.755904 18 O 4.292962 2.891781 5.233179 4.657961 3.555149 19 O 4.157145 5.105064 2.793350 4.911850 4.919446 20 O 4.613733 4.901039 3.316055 5.648729 4.314026 21 O 4.966201 6.329452 5.199534 3.784429 7.486690 22 H 1.098044 2.170424 2.073999 2.142579 2.776767 23 H 2.154341 1.095902 2.696549 2.801500 2.153737 24 H 2.149471 2.763379 3.335468 1.094233 4.209623 25 H 2.796271 2.167779 3.285077 4.248053 1.099547 26 H 2.564587 2.073187 3.946801 3.028899 2.982974 27 H 2.809712 4.293314 2.649269 2.164626 5.221743 28 H 2.592253 3.336950 2.425132 1.938187 4.472140 29 H 3.887734 3.490515 3.370788 5.355330 2.176613 30 H 3.345280 2.821088 2.749972 4.539674 2.154481 31 H 4.454173 3.263372 4.654943 5.802355 1.937639 32 H 3.706196 4.131133 3.133847 5.108668 3.243178 33 H 4.243526 5.263696 4.973485 2.813290 6.642141 34 H 4.248645 5.328850 4.513774 2.811423 6.664177 35 H 3.797416 5.239850 4.182458 3.239641 6.104645 36 H 5.163629 4.335983 6.429055 4.846614 5.468141 37 H 5.546372 4.507840 6.846212 5.661557 5.220554 38 H 4.542951 3.959236 5.952394 4.385932 4.990611 39 H 5.057394 5.958994 3.661395 5.737977 5.730855 40 H 5.784121 7.070536 6.058987 4.486056 8.305081 6 7 8 9 10 6 N 0.000000 7 C 4.268342 0.000000 8 C 4.369821 4.271388 0.000000 9 O 3.598382 4.166823 2.440734 0.000000 10 C 3.826722 1.542216 5.266366 4.604948 0.000000 11 O 2.935567 3.792510 6.331736 5.279001 2.425019 12 C 1.350620 5.421455 5.389866 4.221443 4.759830 13 C 5.674451 1.500791 5.009773 4.885885 2.541372 14 O 4.604148 1.433246 4.455368 5.011298 2.440194 15 C 5.345922 5.721225 1.530385 2.928456 6.665855 16 O 4.504147 4.559021 1.427427 3.667066 5.572940 17 C 2.433128 6.690523 5.901735 4.999430 6.162177 18 O 2.266545 5.677049 6.173675 4.606663 4.770998 19 O 6.413376 2.372545 4.802002 5.153474 3.717212 20 O 6.318626 2.395201 6.093035 5.611663 2.794188 21 O 6.581020 6.437971 2.393674 4.236282 7.580569 22 H 2.693755 2.703123 2.721117 3.363152 3.290032 23 H 2.063540 3.294130 4.267467 2.688751 2.774310 24 H 2.608482 4.554179 2.140977 2.020537 4.934878 25 H 2.717205 2.844900 5.231954 5.014448 2.169128 26 H 0.990606 4.526713 4.157517 3.945349 4.309154 27 H 4.993017 3.862652 1.098767 2.736215 5.066855 28 H 4.199354 3.740163 2.611935 0.974668 4.339766 29 H 4.645049 2.176966 6.214669 5.696366 1.096220 30 H 4.152906 2.168104 5.588316 4.476910 1.093970 31 H 3.808149 3.999951 7.026791 6.113635 2.545610 32 H 5.156129 1.955604 5.427312 5.875244 2.530101 33 H 5.160933 6.317412 2.166341 3.278997 7.104328 34 H 5.632543 5.912129 2.174121 2.609629 6.789289 35 H 5.476543 5.138326 1.934700 4.360423 6.297263 36 H 3.142527 7.251428 6.096833 4.949225 6.767495 37 H 3.155220 7.381455 6.918130 6.044435 6.699915 38 H 2.569275 6.701345 5.442886 4.993935 6.385648 39 H 7.298059 3.214830 5.569834 5.849894 4.423209 40 H 7.236163 7.338265 3.230249 4.768528 8.438234 11 12 13 14 15 11 O 0.000000 12 C 3.306876 0.000000 13 C 4.954226 6.761261 0.000000 14 O 4.334430 5.882023 2.378378 0.000000 15 C 7.574587 6.134562 6.340136 5.978566 0.000000 16 O 6.541421 5.635623 5.454261 4.288148 2.413024 17 C 4.694119 1.491170 8.065000 6.997776 6.391893 18 O 3.052420 1.229182 6.892677 6.345747 6.913692 19 O 6.101538 7.576960 1.293380 2.784006 6.039771 20 O 5.087230 7.268825 1.228100 3.356919 7.366795 21 O 8.718854 7.459190 6.884242 6.507350 1.429585 22 H 4.104633 4.030526 4.046188 2.544721 4.160592 23 H 2.651266 2.628644 4.393308 4.238732 5.281714 24 H 5.145370 3.389611 5.682738 4.891639 2.774347 25 H 2.055752 3.755515 4.263605 2.755847 6.637106 26 H 3.613393 2.004022 5.981937 4.575462 5.133513 27 H 6.518793 6.074899 4.307306 4.119420 2.145288 28 H 5.416991 4.921009 4.199938 4.713826 3.228319 29 H 2.712861 5.534149 2.845819 2.668908 7.657942 30 H 2.611491 4.875899 2.729122 3.375223 6.864273 31 H 0.973372 4.213654 5.041603 4.407592 8.342882 32 H 4.371077 6.375131 2.619069 0.973002 6.951336 33 H 7.685426 5.807646 7.112149 6.514492 1.098064 34 H 7.714525 6.293198 6.389449 6.406043 1.096256 35 H 7.435701 6.604937 5.851103 4.772330 2.535802 36 H 5.389667 2.110370 8.541451 7.697219 6.359291 37 H 4.924298 2.132323 8.786271 7.621295 7.453563 38 H 5.189546 2.178778 8.109522 6.829468 5.888717 39 H 6.834926 8.425772 1.883799 3.646959 6.705078 40 H 9.487444 8.003364 7.761056 7.461218 1.943050 16 17 18 19 20 16 O 0.000000 17 C 5.999580 0.000000 18 O 6.592235 2.352459 0.000000 19 O 5.203096 8.775044 7.837595 0.000000 20 O 6.627387 8.661961 7.201303 2.200503 0.000000 21 O 2.789053 7.682169 8.281559 6.327929 7.969349 22 H 2.505180 4.866651 4.829746 4.378171 5.068658 23 H 4.920642 3.999433 2.643531 5.262369 4.822217 24 H 2.635092 3.784244 4.266366 5.943196 6.593211 25 H 5.081894 4.916109 4.152487 5.155850 4.818466 26 H 3.999633 2.548528 3.113482 6.586618 6.759534 27 H 2.061917 6.762707 6.735975 3.913062 5.398129 28 H 3.908795 5.842486 5.194879 4.399732 4.887939 29 H 6.388391 6.924149 5.491744 4.036811 2.843719 30 H 6.134731 6.341251 4.651136 3.966992 2.641680 31 H 7.152829 5.542519 3.945598 6.231611 5.047536 32 H 5.213103 7.535443 6.750623 3.153810 3.331751 33 H 2.672634 5.818911 6.676334 6.925691 8.134907 34 H 3.366924 6.629921 6.912595 6.129056 7.300691 35 H 0.973346 6.926817 7.558600 5.390210 7.054008 36 H 6.377762 1.092814 2.639634 9.219788 9.110113 37 H 6.917135 1.093213 2.695985 9.567499 9.323405 38 H 5.344579 1.096642 3.276727 8.691287 8.838819 39 H 6.028993 9.650695 8.619302 0.944061 2.323406 40 H 3.662612 8.110113 8.812840 7.202499 8.811199 21 22 23 24 25 21 O 0.000000 22 H 5.002000 0.000000 23 H 6.544292 3.056801 0.000000 24 H 4.070031 2.496804 3.055562 0.000000 25 H 7.576789 2.598878 3.058584 4.437199 0.000000 26 H 6.265653 2.423091 2.904369 2.479820 2.861799 27 H 2.609097 3.038558 4.515507 3.049989 5.413161 28 H 4.342699 3.552065 2.932721 2.817369 5.135399 29 H 8.498778 4.079347 3.787296 5.943833 2.474620 30 H 7.854994 3.994865 2.612112 5.188997 3.058562 31 H 9.420240 4.658594 3.535381 5.991991 2.277496 32 H 7.464162 3.377693 4.795732 5.764690 2.881299 33 H 2.079261 4.385101 5.443961 2.580640 6.788521 34 H 2.077153 4.715807 5.233314 3.137549 7.029718 35 H 2.369384 3.357596 5.816503 3.524098 5.905756 36 H 7.695421 5.496486 4.315119 3.963666 5.772458 37 H 8.718216 5.644525 4.760904 4.827693 5.292716 38 H 7.082543 4.528348 4.378165 3.415363 4.970468 39 H 6.902977 5.318440 6.027784 6.793646 6.008796 40 H 0.971684 5.871582 7.213627 4.653301 8.431768 26 27 28 29 30 26 H 0.000000 27 H 4.885871 0.000000 28 H 4.581942 2.492422 0.000000 29 H 5.066555 5.965326 5.402563 0.000000 30 H 4.814784 5.346003 4.132998 1.761137 0.000000 31 H 4.376138 7.130685 6.164629 2.413854 2.824144 32 H 5.161521 5.077669 5.558124 2.334582 3.505726 33 H 4.858386 3.060131 3.839020 8.106440 7.333205 34 H 5.601858 2.498396 2.817880 7.824844 6.813000 35 H 4.955364 2.262725 4.492121 7.065321 6.865469 36 H 3.371428 6.975563 5.842156 7.606066 6.805652 37 H 3.240003 7.766233 6.856026 7.343262 6.904153 38 H 2.263378 6.387843 5.866721 7.157103 6.704894 39 H 7.508212 4.608583 5.020933 4.637038 4.543634 40 H 6.932945 3.495724 4.930326 9.385349 8.654858 31 32 33 34 35 31 H 0.000000 32 H 4.226510 0.000000 33 H 8.501702 7.474388 0.000000 34 H 8.514167 7.368241 1.780225 0.000000 35 H 8.006941 5.675598 2.917546 3.536036 0.000000 36 H 6.288921 8.294371 5.730700 6.458182 7.274230 37 H 5.670528 8.058818 6.861149 7.718791 7.842328 38 H 6.007038 7.422729 5.227489 6.281281 6.228619 39 H 6.911974 3.880355 7.647041 6.712407 6.138520 40 H 10.227916 8.421784 2.299994 2.298663 3.255349 36 37 38 39 40 36 H 0.000000 37 H 1.771011 0.000000 38 H 1.767177 1.774168 0.000000 39 H 10.062568 10.446624 9.596525 0.000000 40 H 8.013002 9.153298 7.505748 7.735780 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045869 0.218473 0.266145 2 6 0 -1.418402 -0.198517 -0.042897 3 8 0 0.965029 -0.763290 -0.241707 4 6 0 0.452073 1.574690 -0.338578 5 6 0 -1.667719 -1.616211 0.520539 6 7 0 -2.329514 0.780247 0.469375 7 6 0 0.826123 -2.085777 0.253480 8 6 0 1.834116 2.063204 0.132413 9 8 0 0.390082 1.534483 -1.762950 10 6 0 -0.604190 -2.602752 -0.002196 11 8 0 -2.964786 -2.067325 0.144846 12 6 0 -3.478919 1.189385 -0.109976 13 6 0 1.884270 -2.916696 -0.411554 14 8 0 1.095885 -2.056184 1.660799 15 6 0 2.226723 3.413909 -0.470525 16 8 0 1.814871 2.169953 1.555713 17 6 0 -4.048482 2.496351 0.327088 18 8 0 -4.044243 0.550496 -0.994915 19 8 0 3.107557 -2.555067 -0.197958 20 8 0 1.615624 -3.900865 -1.095272 21 8 0 3.523784 3.755247 0.024283 22 1 0 0.167510 0.293311 1.354861 23 1 0 -1.526355 -0.242948 -1.132564 24 1 0 -0.285066 2.321725 -0.028881 25 1 0 -1.617647 -1.576986 1.618244 26 1 0 -2.065634 1.232694 1.310184 27 1 0 2.594319 1.323959 -0.155502 28 1 0 1.034447 0.858961 -2.043025 29 1 0 -0.738747 -3.583919 0.467810 30 1 0 -0.756471 -2.738408 -1.076988 31 1 0 -3.068398 -2.955033 0.530450 32 1 0 0.890134 -2.940200 2.011391 33 1 0 1.498456 4.181067 -0.175840 34 1 0 2.247087 3.357274 -1.565127 35 1 0 2.716378 2.429956 1.814725 36 1 0 -4.126661 3.150204 -0.545039 37 1 0 -5.051329 2.353424 0.738163 38 1 0 -3.440748 3.015398 1.078004 39 1 0 3.747221 -3.115037 -0.608464 40 1 0 3.748896 4.616891 -0.364384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2844809 0.2721366 0.1573435 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1936.3035484523 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.31748854 A.U. after 15 cycles Convg = 0.5647D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.040593120 RMS 0.005527528 Step number 3 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00247 0.00468 0.00506 Eigenvalues --- 0.01163 0.01250 0.01283 0.01318 0.01324 Eigenvalues --- 0.01334 0.01376 0.01511 0.01640 0.01994 Eigenvalues --- 0.02156 0.02215 0.02594 0.02769 0.02987 Eigenvalues --- 0.03878 0.03892 0.03989 0.04153 0.04277 Eigenvalues --- 0.04514 0.04666 0.04784 0.04884 0.05120 Eigenvalues --- 0.05253 0.05400 0.05728 0.05748 0.05817 Eigenvalues --- 0.06795 0.07201 0.07371 0.07413 0.07458 Eigenvalues --- 0.07871 0.07937 0.08088 0.09158 0.10945 Eigenvalues --- 0.11258 0.11374 0.13618 0.14299 0.14781 Eigenvalues --- 0.15538 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16100 Eigenvalues --- 0.16784 0.16810 0.17578 0.18479 0.19048 Eigenvalues --- 0.19702 0.19841 0.20304 0.21581 0.22321 Eigenvalues --- 0.24505 0.24999 0.25018 0.25133 0.26436 Eigenvalues --- 0.26574 0.26707 0.26962 0.27018 0.27468 Eigenvalues --- 0.28567 0.34067 0.34184 0.34284 0.34325 Eigenvalues --- 0.34373 0.34391 0.34461 0.34531 0.34573 Eigenvalues --- 0.34575 0.34654 0.34675 0.36018 0.37262 Eigenvalues --- 0.37307 0.39193 0.40942 0.41225 0.41360 Eigenvalues --- 0.41432 0.41942 0.45439 0.51258 0.51337 Eigenvalues --- 0.51372 0.51450 0.51825 0.61481 0.65633 Eigenvalues --- 0.72784 0.86315 0.93818 1.006221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 3.88778 -2.88778 Cosine: 0.960 > 0.500 Length: 1.042 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.12545953 RMS(Int)= 0.00836611 Iteration 2 RMS(Cart)= 0.01239626 RMS(Int)= 0.00016466 Iteration 3 RMS(Cart)= 0.00018112 RMS(Int)= 0.00014420 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93576 -0.00430 -0.00463 -0.00379 -0.00826 2.92750 R2 2.71663 -0.00315 -0.00570 0.00719 0.00161 2.71824 R3 2.90921 -0.00582 -0.01269 0.00475 -0.00795 2.90126 R4 2.07500 0.00013 0.00072 -0.00285 -0.00213 2.07287 R5 2.92112 -0.00465 -0.00813 0.00030 -0.00789 2.91324 R6 2.70602 0.01214 0.01461 0.00385 0.01846 2.72448 R7 2.07096 -0.00057 -0.00062 -0.00155 -0.00216 2.06879 R8 2.68147 -0.01149 -0.02170 -0.00061 -0.02224 2.65922 R9 2.90952 -0.00463 -0.00971 0.00408 -0.00562 2.90389 R10 2.69529 -0.00158 -0.00086 -0.00446 -0.00532 2.68997 R11 2.06780 0.00012 0.00013 -0.00008 0.00006 2.06786 R12 2.91386 -0.00217 -0.00650 0.00008 -0.00655 2.90731 R13 2.69048 -0.00200 -0.00175 -0.00346 -0.00521 2.68526 R14 2.07784 0.00194 0.00340 0.00009 0.00348 2.08132 R15 2.55230 0.02215 0.02006 0.00393 0.02399 2.57629 R16 1.87197 0.02041 0.01761 0.00507 0.02268 1.89465 R17 2.91437 -0.00542 -0.01528 0.00094 -0.01449 2.89987 R18 2.83608 0.01918 0.03035 0.00959 0.03994 2.87602 R19 2.70844 -0.00112 -0.00001 -0.00639 -0.00639 2.70205 R20 2.89201 -0.00547 -0.01193 0.00442 -0.00752 2.88449 R21 2.69745 -0.00084 -0.00140 -0.00073 -0.00213 2.69532 R22 2.07637 0.00203 0.00315 0.00051 0.00365 2.08002 R23 1.84186 -0.00207 -0.00253 -0.00018 -0.00272 1.83914 R24 2.07156 0.00114 0.00152 0.00139 0.00291 2.07447 R25 2.06730 -0.00021 -0.00035 0.00007 -0.00029 2.06701 R26 1.83941 -0.00283 -0.00355 -0.00013 -0.00368 1.83572 R27 2.81790 0.01816 0.02439 0.00724 0.03163 2.84953 R28 2.32282 -0.00570 -0.00531 -0.00283 -0.00814 2.31468 R29 2.44413 0.04059 0.02616 0.01533 0.04148 2.48562 R30 2.32077 -0.01166 -0.01093 -0.00417 -0.01510 2.30568 R31 1.83871 -0.00200 -0.00245 -0.00017 -0.00263 1.83608 R32 2.70152 0.00167 0.00238 -0.00092 0.00146 2.70299 R33 2.07504 0.00198 0.00329 -0.00007 0.00322 2.07826 R34 2.07162 0.00115 0.00214 -0.00166 0.00048 2.07210 R35 1.83936 -0.00248 -0.00338 0.00092 -0.00245 1.83690 R36 2.06512 0.00051 0.00074 0.00083 0.00156 2.06668 R37 2.06587 0.00068 0.00121 -0.00012 0.00109 2.06696 R38 2.07235 0.00066 0.00078 -0.00172 -0.00094 2.07141 R39 1.78402 0.02934 0.02203 0.00953 0.03156 1.81557 R40 1.83622 -0.00344 -0.00405 -0.00018 -0.00422 1.83199 A1 1.92736 0.00257 -0.00034 0.00769 0.00671 1.93407 A2 1.98998 -0.00088 -0.01091 0.00538 -0.00614 1.98384 A3 1.89647 0.00073 0.01829 -0.00075 0.01737 1.91384 A4 1.86937 -0.00521 -0.03444 -0.00197 -0.03663 1.83274 A5 1.90285 0.00042 0.00987 -0.00875 0.00114 1.90399 A6 1.87570 0.00238 0.01923 -0.00255 0.01680 1.89250 A7 1.90253 -0.00318 -0.00017 0.00951 0.00919 1.91172 A8 1.92312 -0.00038 -0.00930 0.00289 -0.00648 1.91664 A9 1.87709 0.00195 0.01144 0.00404 0.01531 1.89240 A10 1.97561 0.00239 -0.00164 -0.01351 -0.01508 1.96054 A11 1.88531 0.00084 0.01083 0.00213 0.01258 1.89789 A12 1.89731 -0.00158 -0.00991 -0.00433 -0.01410 1.88320 A13 2.03826 -0.00352 -0.00743 0.00390 -0.00351 2.03475 A14 1.97817 -0.00551 -0.01609 -0.00213 -0.01820 1.95997 A15 1.93476 0.00151 0.00515 -0.01542 -0.01023 1.92452 A16 1.88862 0.00117 0.00144 0.00703 0.00852 1.89714 A17 1.93206 0.00243 0.00214 0.01214 0.01410 1.94616 A18 1.87707 0.00168 0.00661 -0.00215 0.00443 1.88150 A19 1.84690 -0.00099 0.00211 0.00112 0.00316 1.85006 A20 1.93047 0.00019 -0.00352 0.00727 0.00356 1.93403 A21 1.91915 -0.00364 -0.01599 -0.00696 -0.02277 1.89638 A22 1.90056 -0.00116 -0.01287 0.00016 -0.01263 1.88793 A23 1.91366 0.00281 0.00909 0.00776 0.01672 1.93038 A24 1.90695 -0.00033 0.00203 -0.00307 -0.00114 1.90581 A25 1.89255 0.00216 0.02197 -0.00546 0.01612 1.90867 A26 2.20816 -0.00699 -0.01606 -0.01362 -0.02984 2.17831 A27 2.03347 0.00332 0.01016 0.00418 0.01418 2.04765 A28 2.04028 0.00368 0.00614 0.01077 0.01675 2.05703 A29 1.92341 0.00286 -0.00030 0.00428 0.00368 1.92710 A30 1.86748 -0.00238 -0.01355 0.00141 -0.01215 1.85533 A31 1.88073 -0.00223 -0.00780 0.00508 -0.00276 1.87797 A32 1.97669 -0.00294 -0.00839 -0.00544 -0.01403 1.96267 A33 1.92226 0.00213 0.01603 0.00178 0.01787 1.94012 A34 1.89002 0.00243 0.01350 -0.00676 0.00677 1.89680 A35 1.97121 -0.00077 -0.00731 0.00579 -0.00161 1.96959 A36 1.89299 -0.00369 -0.01612 -0.00415 -0.02028 1.87271 A37 1.90436 0.00093 0.00102 0.00555 0.00666 1.91103 A38 1.90741 0.00256 0.00260 0.00099 0.00335 1.91076 A39 1.88923 -0.00075 -0.00069 0.00059 -0.00017 1.88905 A40 1.89750 0.00187 0.02210 -0.00936 0.01277 1.91026 A41 1.85227 0.00043 0.00365 -0.00759 -0.00394 1.84833 A42 1.94874 -0.00180 -0.00827 -0.00012 -0.00848 1.94025 A43 1.92052 0.00059 0.00484 0.00248 0.00737 1.92789 A44 1.89272 0.00177 0.00617 0.00127 0.00739 1.90011 A45 1.92068 0.00043 -0.00083 0.00273 0.00202 1.92270 A46 1.91086 -0.00035 0.00052 -0.00525 -0.00472 1.90614 A47 1.86833 -0.00058 -0.00207 -0.00124 -0.00338 1.86495 A48 1.85606 0.00275 0.00970 0.00627 0.01597 1.87202 A49 2.05424 -0.00974 -0.02216 -0.00373 -0.02595 2.02829 A50 2.14453 0.00186 0.00301 -0.00198 0.00097 2.14549 A51 2.08393 0.00786 0.01878 0.00662 0.02534 2.10927 A52 2.02514 -0.01493 -0.02743 -0.00855 -0.03613 1.98900 A53 2.13667 0.00074 0.01493 -0.00118 0.01359 2.15026 A54 2.12105 0.01418 0.01214 0.01088 0.02287 2.14392 A55 1.87050 0.00246 0.00885 0.00148 0.01033 1.88084 A56 1.88297 -0.01040 -0.02612 0.00138 -0.02480 1.85818 A57 1.91850 -0.00041 -0.00835 0.00162 -0.00677 1.91174 A58 1.93109 0.00062 -0.00026 0.00164 0.00157 1.93266 A59 1.91989 0.00480 0.01010 -0.00027 0.00940 1.92929 A60 1.91886 0.00584 0.02209 -0.00348 0.01852 1.93738 A61 1.89270 -0.00034 0.00304 -0.00090 0.00194 1.89465 A62 1.84712 -0.00019 -0.00009 -0.00194 -0.00203 1.84509 A63 1.89423 -0.00164 -0.00812 0.00142 -0.00677 1.88746 A64 1.92411 -0.00076 -0.00381 -0.00404 -0.00791 1.91619 A65 1.98653 0.00204 0.00671 -0.00078 0.00594 1.99247 A66 1.88882 -0.00077 -0.00583 -0.00257 -0.00854 1.88028 A67 1.87855 0.00081 0.00609 0.00427 0.01037 1.88892 A68 1.88890 0.00023 0.00464 0.00175 0.00639 1.89530 A69 1.98580 -0.01961 -0.07297 -0.01085 -0.08382 1.90198 A70 1.85822 0.00426 0.01625 0.00244 0.01868 1.87690 D1 0.96002 0.00202 -0.00631 -0.02789 -0.03410 0.92593 D2 3.13790 0.00259 -0.01483 -0.03645 -0.05118 3.08672 D3 -1.07989 0.00163 -0.02516 -0.03766 -0.06283 -1.14272 D4 3.06558 -0.00346 -0.05954 -0.02102 -0.08061 2.98496 D5 -1.03973 -0.00289 -0.06806 -0.02957 -0.09770 -1.13743 D6 1.02567 -0.00385 -0.07839 -0.03078 -0.10935 0.91632 D7 -1.12625 -0.00049 -0.02928 -0.02132 -0.05069 -1.17694 D8 1.05162 0.00008 -0.03779 -0.02988 -0.06777 0.98385 D9 3.11702 -0.00088 -0.04813 -0.03109 -0.07942 3.03760 D10 -1.03052 -0.00220 -0.00402 0.02200 0.01801 -1.01251 D11 3.07647 0.00074 0.03357 0.01178 0.04522 3.12169 D12 1.05189 0.00052 0.02414 0.02030 0.04431 1.09620 D13 3.00462 0.00036 -0.11584 0.08382 -0.03242 2.97220 D14 -1.09355 0.00055 -0.12129 0.08608 -0.03548 -1.12903 D15 0.92442 0.00087 -0.11513 0.08306 -0.03241 0.89202 D16 -1.14092 -0.00071 -0.14948 0.09567 -0.05340 -1.19432 D17 1.04410 -0.00052 -0.15493 0.09793 -0.05646 0.98764 D18 3.06207 -0.00020 -0.14877 0.09491 -0.05339 3.00869 D19 0.90160 -0.00168 -0.14551 0.08318 -0.06253 0.83907 D20 3.08662 -0.00149 -0.15097 0.08545 -0.06559 3.02103 D21 -1.17859 -0.00117 -0.14480 0.08243 -0.06252 -1.24111 D22 -0.93494 -0.00000 0.00176 0.02060 0.02214 -0.91280 D23 -3.05104 -0.00124 0.00332 0.01074 0.01397 -3.03707 D24 1.16081 -0.00102 -0.00615 0.02137 0.01496 1.17577 D25 -3.08173 0.00117 0.01502 0.01920 0.03413 -3.04760 D26 1.08535 -0.00006 0.01658 0.00934 0.02596 1.11131 D27 -0.98598 0.00015 0.00711 0.01997 0.02695 -0.95903 D28 1.09973 0.00107 0.02105 0.03166 0.05270 1.15243 D29 -1.01637 -0.00016 0.02260 0.02180 0.04453 -0.97184 D30 -3.08770 0.00005 0.01313 0.03244 0.04552 -3.04218 D31 2.49226 -0.00057 -0.04553 -0.01419 -0.05976 2.43250 D32 -0.59292 -0.00096 -0.05084 -0.04388 -0.09474 -0.68765 D33 -1.65556 -0.00328 -0.05386 -0.00926 -0.06311 -1.71867 D34 1.54244 -0.00367 -0.05917 -0.03895 -0.09809 1.44435 D35 0.43932 -0.00178 -0.04809 -0.01818 -0.06628 0.37304 D36 -2.64586 -0.00217 -0.05340 -0.04788 -0.10126 -2.74712 D37 0.98795 0.00148 0.02323 -0.00742 0.01591 1.00386 D38 -3.13913 -0.00192 0.00383 -0.01058 -0.00674 3.13732 D39 -1.10996 -0.00142 0.00868 -0.01519 -0.00635 -1.11631 D40 -3.13832 -0.00034 -0.05845 0.05024 -0.00830 3.13656 D41 -1.02135 -0.00019 -0.07142 0.05234 -0.01903 -1.04038 D42 1.04298 0.00047 -0.05350 0.04186 -0.01167 1.03132 D43 0.95840 -0.00005 -0.05462 0.06277 0.00814 0.96654 D44 3.07537 0.00010 -0.06759 0.06487 -0.00259 3.07278 D45 -1.14348 0.00075 -0.04967 0.05440 0.00478 -1.13871 D46 -1.05150 -0.00110 -0.06195 0.05625 -0.00580 -1.05730 D47 1.06547 -0.00095 -0.07492 0.05836 -0.01653 1.04894 D48 3.12980 -0.00029 -0.05701 0.04788 -0.00916 3.12064 D49 -1.08124 0.00327 0.03835 0.08169 0.12010 -0.96114 D50 1.12952 -0.00097 0.02279 0.07644 0.09916 1.22868 D51 -3.12498 0.00167 0.03282 0.08063 0.11347 -3.01151 D52 0.92081 0.00006 0.01281 -0.01055 0.00214 0.92296 D53 3.05895 -0.00020 0.00949 -0.00540 0.00404 3.06299 D54 -1.18602 0.00045 0.01322 -0.00478 0.00846 -1.17756 D55 3.04016 -0.00251 -0.00345 -0.00942 -0.01300 3.02716 D56 -1.10489 -0.00278 -0.00676 -0.00427 -0.01110 -1.11600 D57 0.93333 -0.00212 -0.00304 -0.00365 -0.00669 0.92664 D58 -1.17112 0.00158 0.02962 -0.01329 0.01625 -1.15487 D59 0.96702 0.00132 0.02631 -0.00815 0.01815 0.98517 D60 3.00524 0.00197 0.03004 -0.00753 0.02256 3.02781 D61 -3.13366 0.00095 0.01042 0.01560 0.02598 -3.10769 D62 1.02338 0.00124 0.01920 0.00601 0.02562 1.04900 D63 -1.05741 -0.00128 -0.00114 0.00847 0.00695 -1.05046 D64 -2.79955 -0.00601 -0.08110 -0.08857 -0.16965 -2.96920 D65 0.30823 -0.00643 -0.09674 -0.05671 -0.15349 0.15474 D66 0.28544 -0.00563 -0.07566 -0.05897 -0.13458 0.15086 D67 -2.88997 -0.00605 -0.09130 -0.02710 -0.11842 -3.00839 D68 -0.90625 -0.00197 -0.02799 0.00152 -0.02642 -0.93267 D69 -3.04429 -0.00180 -0.02790 -0.00348 -0.03140 -3.07569 D70 1.18996 -0.00114 -0.02521 -0.00045 -0.02568 1.16428 D71 -2.99744 0.00102 -0.00466 0.00034 -0.00428 -3.00171 D72 1.14771 0.00119 -0.00458 -0.00466 -0.00926 1.13845 D73 -0.90123 0.00185 -0.00188 -0.00163 -0.00354 -0.90477 D74 1.16644 -0.00162 -0.02786 0.01154 -0.01619 1.15025 D75 -0.97160 -0.00145 -0.02777 0.00653 -0.02117 -0.99277 D76 -3.02054 -0.00079 -0.02508 0.00956 -0.01545 -3.03599 D77 1.05497 -0.00149 -0.01105 -0.04751 -0.05865 0.99632 D78 -2.11403 -0.00188 -0.03081 -0.00040 -0.03135 -2.14538 D79 -3.10534 -0.00139 -0.02632 -0.04456 -0.07078 3.10707 D80 0.00884 -0.00178 -0.04609 0.00255 -0.04348 -0.03464 D81 -0.96802 0.00112 -0.00181 -0.05077 -0.05252 -1.02054 D82 2.14616 0.00073 -0.02157 -0.00367 -0.02522 2.12094 D83 3.01984 0.00133 -0.01378 -0.01793 -0.03177 2.98807 D84 0.92119 -0.00203 -0.01806 -0.02727 -0.04515 0.87605 D85 -1.24898 -0.00137 -0.02672 -0.01711 -0.04398 -1.29296 D86 -3.13114 -0.00186 -0.02297 -0.04875 -0.07166 3.08039 D87 1.05851 -0.00116 -0.01420 -0.05020 -0.06453 0.99397 D88 -1.03145 -0.00086 -0.01244 -0.05116 -0.06360 -1.09505 D89 1.04326 0.00154 0.00063 -0.04799 -0.04725 0.99601 D90 -1.05028 0.00225 0.00940 -0.04944 -0.04013 -1.09041 D91 -3.14023 0.00255 0.01116 -0.05040 -0.03919 3.10376 D92 -1.02063 -0.00170 -0.02686 -0.03765 -0.06442 -1.08505 D93 -3.11417 -0.00099 -0.01808 -0.03910 -0.05729 3.11172 D94 1.07906 -0.00070 -0.01632 -0.04007 -0.05636 1.02271 D95 3.08606 0.00174 0.04181 0.04471 0.08644 -3.11068 D96 -1.04133 0.00004 0.02396 0.04982 0.07373 -0.96760 D97 1.01738 0.00166 0.03710 0.04570 0.08294 1.10032 D98 2.11791 0.00066 -0.00801 0.01422 0.00617 2.12408 D99 -2.09938 -0.00169 -0.02228 0.00960 -0.01259 -2.11198 D100 0.02673 -0.00051 -0.01435 0.00831 -0.00601 0.02071 D101 -0.99108 0.00118 0.00726 -0.01634 -0.00917 -1.00025 D102 1.07481 -0.00118 -0.00702 -0.02095 -0.02793 1.04688 D103 -3.08227 -0.00000 0.00092 -0.02224 -0.02135 -3.10361 D104 3.10968 0.00010 -0.00533 0.02835 0.02309 3.13277 D105 -0.00476 0.00071 0.01422 -0.01810 -0.00394 -0.00871 D106 -3.13354 0.00096 0.01595 0.01348 0.02936 -3.10418 D107 -1.04088 -0.00305 -0.00419 0.01612 0.01166 -1.02922 D108 1.04228 0.00314 0.01897 0.01269 0.03200 1.07428 Item Value Threshold Converged? Maximum Force 0.040593 0.002500 NO RMS Force 0.005528 0.001667 NO Maximum Displacement 0.768354 0.010000 NO RMS Displacement 0.128312 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549165 0.000000 3 O 1.438429 2.460212 0.000000 4 C 1.535281 2.581932 2.360066 0.000000 5 C 2.524584 1.541619 2.864385 3.912965 0.000000 6 N 2.448010 1.441735 3.713089 3.042981 2.478739 7 C 2.420919 2.933774 1.407199 3.687000 2.535122 8 C 2.551227 3.939551 2.950167 1.536674 5.075067 9 O 2.428458 3.033120 2.726594 1.423470 4.349316 10 C 2.902432 2.535528 2.416919 4.279527 1.538485 11 O 3.764944 2.407732 4.144964 4.973921 1.420980 12 C 3.659110 2.486204 4.854913 3.947330 3.410103 13 C 3.699661 4.299265 2.344954 4.669725 3.894784 14 O 2.852962 3.537455 2.289434 4.179595 3.011141 15 C 3.917522 5.128449 4.318042 2.552043 6.416851 16 O 2.895421 4.250761 3.548353 2.387288 5.228520 17 C 4.729220 3.810871 6.063957 4.790894 4.718308 18 O 4.208551 2.861450 5.169980 4.488683 3.623542 19 O 4.109642 5.074085 2.740915 4.804466 4.909350 20 O 4.626343 4.925547 3.323814 5.607285 4.323444 21 O 4.919108 6.280077 5.158008 3.762711 7.441327 22 H 1.096917 2.178597 2.074704 2.150644 2.819280 23 H 2.161145 1.094758 2.741822 2.754155 2.158605 24 H 2.152129 2.744176 3.310679 1.094262 4.212335 25 H 2.797398 2.156067 3.274278 4.258395 1.101390 26 H 2.608035 2.100177 3.974819 3.181066 2.948732 27 H 2.786187 4.275082 2.615289 2.168356 5.190135 28 H 2.518655 3.251996 2.264528 1.931991 4.314023 29 H 3.891388 3.491438 3.360279 5.325409 2.180075 30 H 3.326606 2.821032 2.723753 4.461255 2.156802 31 H 4.458374 3.248476 4.666736 5.778706 1.944719 32 H 3.679669 4.088135 3.120668 5.083687 3.206923 33 H 4.204192 5.206564 4.905909 2.771821 6.604588 34 H 4.249722 5.351286 4.445168 2.834318 6.656743 35 H 3.782226 5.193274 4.229512 3.221816 6.111499 36 H 5.204601 4.397373 6.517877 4.958991 5.490938 37 H 5.578837 4.496448 6.866401 5.800835 5.136217 38 H 4.635808 3.997714 6.047756 4.679269 4.906815 39 H 5.017904 5.924149 3.614912 5.637295 5.707401 40 H 5.753810 7.043361 6.024111 4.482468 8.276583 6 7 8 9 10 6 N 0.000000 7 C 4.245963 0.000000 8 C 4.363391 4.239502 0.000000 9 O 3.697562 4.056867 2.447749 0.000000 10 C 3.822845 1.534546 5.230895 4.490871 0.000000 11 O 2.910354 3.784257 6.288381 5.200258 2.434068 12 C 1.363316 5.409439 5.346896 4.287464 4.771752 13 C 5.678417 1.521925 4.977696 4.747413 2.540671 14 O 4.553933 1.429862 4.438257 4.932496 2.446115 15 C 5.372032 5.667067 1.526408 2.940214 6.609934 16 O 4.402280 4.579994 1.426300 3.656550 5.573798 17 C 2.438948 6.683464 5.998153 5.287343 6.151406 18 O 2.274727 5.659923 5.990777 4.457145 4.815202 19 O 6.375672 2.381668 4.698872 4.952760 3.720825 20 O 6.344325 2.416307 6.062229 5.476672 2.804698 21 O 6.540415 6.391514 2.369288 4.265184 7.527729 22 H 2.673539 2.712145 2.684072 3.356586 3.324371 23 H 2.060900 3.331799 4.233251 2.653986 2.808030 24 H 2.651248 4.531982 2.141716 2.020498 4.906792 25 H 2.681316 2.820045 5.226668 4.986335 2.166615 26 H 1.002607 4.494106 4.241418 4.147492 4.283126 27 H 4.988667 3.813834 1.100699 2.750333 5.020643 28 H 4.216474 3.538414 2.664654 0.973231 4.116859 29 H 4.641083 2.172833 6.191882 5.583110 1.097761 30 H 4.167321 2.157786 5.522298 4.319761 1.093817 31 H 3.773804 4.023538 7.008967 6.039657 2.582192 32 H 5.075092 1.958639 5.406995 5.786000 2.531450 33 H 5.157947 6.257796 2.159173 3.236304 7.031821 34 H 5.739533 5.827098 2.171937 2.659142 6.717884 35 H 5.371414 5.211456 1.931398 4.357657 6.341467 36 H 3.149231 7.295084 6.136672 5.271223 6.831616 37 H 3.163009 7.331598 7.033674 6.269433 6.625446 38 H 2.568524 6.686663 5.679739 5.437135 6.342584 39 H 7.263346 3.214105 5.488906 5.639196 4.403253 40 H 7.228875 7.294917 3.216553 4.824755 8.393467 11 12 13 14 15 11 O 0.000000 12 C 3.302350 0.000000 13 C 4.961411 6.772157 0.000000 14 O 4.335988 5.851173 2.398879 0.000000 15 C 7.524702 6.114126 6.266347 5.950799 0.000000 16 O 6.491140 5.494617 5.501773 4.334975 2.411678 17 C 4.611857 1.507908 8.099031 6.932647 6.572785 18 O 3.165119 1.224874 6.883425 6.338666 6.703828 19 O 6.103018 7.540942 1.315332 2.810200 5.883790 20 O 5.112838 7.308767 1.220111 3.366716 7.290609 21 O 8.650543 7.381301 6.843974 6.460626 1.430359 22 H 4.132341 4.009265 4.065177 2.551670 4.134213 23 H 2.612683 2.588780 4.453008 4.258321 5.231451 24 H 5.104539 3.352376 5.652657 4.909733 2.774037 25 H 2.066350 3.753533 4.257719 2.733845 6.640271 26 H 3.557924 2.035025 5.979695 4.497384 5.277287 27 H 6.475466 6.052749 4.260141 4.059254 2.143109 28 H 5.238010 4.924413 3.978375 4.548382 3.314230 29 H 2.737212 5.553030 2.836654 2.690525 7.613836 30 H 2.628653 4.901812 2.716503 3.375730 6.766550 31 H 0.971422 4.195385 5.081202 4.445691 8.314644 32 H 4.355911 6.320627 2.665251 0.971612 6.921393 33 H 7.604743 5.733586 7.033666 6.508368 1.099767 34 H 7.688136 6.370782 6.254971 6.342374 1.096509 35 H 7.409701 6.453407 5.963508 4.867906 2.500498 36 H 5.395593 2.120590 8.639966 7.656392 6.467492 37 H 4.766527 2.141727 8.762870 7.545932 7.658506 38 H 5.043729 2.197348 8.146743 6.729924 6.267667 39 H 6.817617 8.388268 1.864132 3.678542 6.561262 40 H 9.436553 7.958047 7.714147 7.416537 1.954860 16 17 18 19 20 16 O 0.000000 17 C 5.923136 0.000000 18 O 6.363696 2.380856 0.000000 19 O 5.207931 8.773533 7.765450 0.000000 20 O 6.667717 8.718864 7.237789 2.226939 0.000000 21 O 2.734943 7.762778 8.049166 6.212874 7.932186 22 H 2.453619 4.853494 4.781630 4.343892 5.095085 23 H 4.846460 4.034158 2.517442 5.279104 4.909222 24 H 2.606524 3.935925 4.044837 5.855359 6.561295 25 H 5.079644 4.823190 4.235062 5.146821 4.815797 26 H 3.961515 2.546406 3.144434 6.550953 6.768443 27 H 2.071569 6.864455 6.593282 3.784222 5.359368 28 H 3.932731 6.053680 5.010384 4.143500 4.668231 29 H 6.416425 6.889182 5.575541 4.059333 2.828697 30 H 6.103949 6.373465 4.688941 3.950079 2.658470 31 H 7.141619 5.417114 4.060810 6.281224 5.099104 32 H 5.253357 7.415716 6.752631 3.234017 3.365573 33 H 2.685136 5.969136 6.389282 6.779728 8.044863 34 H 3.365822 6.953404 6.774359 5.890835 7.166477 35 H 0.972048 6.821289 7.324275 5.467157 7.158432 36 H 6.201333 1.093641 2.671885 9.258239 9.258139 37 H 6.906437 1.093788 2.713686 9.529520 9.301732 38 H 5.367161 1.096145 3.299771 8.707787 8.886392 39 H 6.067279 9.657863 8.535652 0.960760 2.292333 40 H 3.609593 8.247365 8.595740 7.071571 8.768272 21 22 23 24 25 21 O 0.000000 22 H 4.916756 0.000000 23 H 6.496772 3.067001 0.000000 24 H 4.037245 2.538655 2.954218 0.000000 25 H 7.535748 2.645528 3.054880 4.481782 0.000000 26 H 6.308258 2.420583 2.933006 2.692439 2.777068 27 H 2.610900 2.972819 4.524800 3.055279 5.376578 28 H 4.466479 3.483755 2.858290 2.811056 4.997404 29 H 8.455690 4.130561 3.817611 5.936347 2.485014 30 H 7.778356 4.011622 2.652060 5.113418 3.061789 31 H 9.377307 4.712656 3.513640 5.972969 2.298799 32 H 7.418801 3.372236 4.802254 5.769221 2.821215 33 H 2.087885 4.373107 5.319118 2.542443 6.798184 34 H 2.091074 4.704856 5.234580 3.182564 7.042672 35 H 2.274447 3.317529 5.767300 3.478546 5.923019 36 H 7.699553 5.448431 4.415649 4.016380 5.718495 37 H 8.837973 5.663619 4.717591 4.995478 5.186871 38 H 7.327402 4.529565 4.452819 3.770641 4.799303 39 H 6.820168 5.299363 6.035607 6.708514 5.993662 40 H 0.969448 5.802710 7.183676 4.639352 8.408314 26 27 28 29 30 26 H 0.000000 27 H 4.940155 0.000000 28 H 4.686046 2.559914 0.000000 29 H 5.027176 5.920717 5.173280 0.000000 30 H 4.815658 5.285214 3.872249 1.760050 0.000000 31 H 4.299938 7.109148 5.986178 2.470641 2.865651 32 H 5.033830 5.020828 5.378685 2.355322 3.514546 33 H 5.009296 3.056871 3.863879 8.056309 7.201752 34 H 5.824576 2.475980 2.936418 7.753516 6.700315 35 H 4.898205 2.302149 4.553507 7.140345 6.879259 36 H 3.343094 7.059762 6.124010 7.651640 6.932633 37 H 3.276040 7.866590 6.989906 7.242691 6.850888 38 H 2.236982 6.598090 6.211149 7.065819 6.720340 39 H 7.481810 4.511268 4.761113 4.629155 4.494796 40 H 7.016051 3.501824 5.085406 9.347914 8.585168 31 32 33 34 35 31 H 0.000000 32 H 4.249513 0.000000 33 H 8.447467 7.463244 0.000000 34 H 8.497241 7.302327 1.783059 0.000000 35 H 8.026615 5.770997 2.889983 3.500921 0.000000 36 H 6.257614 8.214363 5.757615 6.757409 7.060051 37 H 5.459742 7.918982 7.059611 8.035702 7.806802 38 H 5.801344 7.242252 5.625453 6.807348 6.213161 39 H 6.940447 3.963257 7.509154 6.468041 6.258772 40 H 10.198860 8.377690 2.319222 2.340142 3.145644 36 37 38 39 40 36 H 0.000000 37 H 1.766655 0.000000 38 H 1.774121 1.778326 0.000000 39 H 10.118462 10.406781 9.629538 0.000000 40 H 8.069851 9.332515 7.826235 7.630234 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007375 0.225985 0.270357 2 6 0 -1.374382 -0.393327 -0.056924 3 8 0 1.071147 -0.619755 -0.201018 4 6 0 0.249811 1.583382 -0.404763 5 6 0 -1.430858 -1.838595 0.476553 6 7 0 -2.422051 0.433306 0.488665 7 6 0 1.095892 -1.936273 0.295345 8 6 0 1.514755 2.278925 0.122023 9 8 0 0.289086 1.430459 -1.819449 10 6 0 -0.223853 -2.652508 -0.021062 11 8 0 -2.647186 -2.434496 0.046863 12 6 0 -3.593922 0.723431 -0.144721 13 6 0 2.294910 -2.614367 -0.351802 14 8 0 1.317774 -1.862391 1.705953 15 6 0 1.771735 3.627079 -0.546080 16 8 0 1.341347 2.468740 1.524960 17 6 0 -4.451465 1.786045 0.495011 18 8 0 -3.941208 0.178127 -1.185082 19 8 0 3.437730 -2.000823 -0.133572 20 8 0 2.208051 -3.635398 -1.014089 21 8 0 2.920255 4.186148 0.097559 22 1 0 0.105999 0.355611 1.355114 23 1 0 -1.494964 -0.414985 -1.144805 24 1 0 -0.602863 2.236512 -0.195529 25 1 0 -1.412307 -1.799451 1.577090 26 1 0 -2.265980 0.836743 1.393155 27 1 0 2.389214 1.634398 -0.055307 28 1 0 0.969102 0.756991 -1.996080 29 1 0 -0.226734 -3.655248 0.425687 30 1 0 -0.309896 -2.787178 -1.103141 31 1 0 -2.676037 -3.331299 0.419116 32 1 0 1.195921 -2.754001 2.072304 33 1 0 0.896614 4.278678 -0.407990 34 1 0 1.946359 3.500522 -1.621171 35 1 0 2.138997 2.934185 1.828263 36 1 0 -4.603820 2.585913 -0.235092 37 1 0 -5.432271 1.370487 0.743415 38 1 0 -4.018905 2.226451 1.400807 39 1 0 4.142698 -2.490792 -0.564859 40 1 0 3.077277 5.059773 -0.292252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2881691 0.2720970 0.1595422 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1941.0202316903 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.33127795 A.U. after 15 cycles Convg = 0.3964D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022077152 RMS 0.002655298 Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00231 0.00242 0.00473 0.00501 Eigenvalues --- 0.01126 0.01192 0.01280 0.01319 0.01327 Eigenvalues --- 0.01334 0.01376 0.01512 0.01606 0.02030 Eigenvalues --- 0.02158 0.02220 0.02632 0.02725 0.03009 Eigenvalues --- 0.03989 0.03990 0.04015 0.04194 0.04284 Eigenvalues --- 0.04503 0.04682 0.04814 0.04894 0.05086 Eigenvalues --- 0.05405 0.05504 0.05708 0.05819 0.05899 Eigenvalues --- 0.06778 0.07128 0.07343 0.07347 0.07379 Eigenvalues --- 0.07926 0.08015 0.08028 0.09140 0.10984 Eigenvalues --- 0.11153 0.11423 0.13504 0.14233 0.15013 Eigenvalues --- 0.15838 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16018 0.16463 Eigenvalues --- 0.16739 0.16957 0.17411 0.18350 0.19033 Eigenvalues --- 0.19636 0.19697 0.20333 0.21556 0.22333 Eigenvalues --- 0.24643 0.25000 0.25019 0.25117 0.26470 Eigenvalues --- 0.26573 0.26702 0.26996 0.27002 0.27501 Eigenvalues --- 0.28875 0.34065 0.34180 0.34283 0.34324 Eigenvalues --- 0.34382 0.34392 0.34472 0.34524 0.34573 Eigenvalues --- 0.34575 0.34656 0.34675 0.35925 0.37245 Eigenvalues --- 0.37659 0.39522 0.40991 0.41225 0.41360 Eigenvalues --- 0.41432 0.41957 0.45561 0.51264 0.51336 Eigenvalues --- 0.51401 0.51494 0.51837 0.62237 0.66103 Eigenvalues --- 0.72694 0.85968 0.93818 1.007291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.96423 -0.96423 Cosine: 0.965 > 0.500 Length: 1.036 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.16145075 RMS(Int)= 0.01213474 Iteration 2 RMS(Cart)= 0.01878558 RMS(Int)= 0.00020160 Iteration 3 RMS(Cart)= 0.00021722 RMS(Int)= 0.00016689 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92750 -0.00243 -0.00576 -0.00480 -0.01050 2.91700 R2 2.71824 0.00059 0.00112 0.00935 0.01053 2.72877 R3 2.90126 -0.00121 -0.00554 0.00813 0.00259 2.90385 R4 2.07287 -0.00013 -0.00149 -0.00129 -0.00278 2.07010 R5 2.91324 -0.00183 -0.00550 -0.00159 -0.00714 2.90609 R6 2.72448 0.00560 0.01288 0.00133 0.01421 2.73869 R7 2.06879 -0.00039 -0.00151 -0.00086 -0.00237 2.06642 R8 2.65922 -0.00486 -0.01552 0.00260 -0.01286 2.64636 R9 2.90389 -0.00199 -0.00392 0.00110 -0.00283 2.90107 R10 2.68997 -0.00047 -0.00372 0.00004 -0.00367 2.68629 R11 2.06786 0.00029 0.00004 0.00094 0.00098 2.06884 R12 2.90731 -0.00129 -0.00457 -0.00248 -0.00710 2.90021 R13 2.68526 -0.00082 -0.00364 -0.00037 -0.00401 2.68126 R14 2.08132 0.00102 0.00243 0.00069 0.00312 2.08444 R15 2.57629 0.00984 0.01674 0.00074 0.01748 2.59377 R16 1.89465 0.00820 0.01582 -0.00121 0.01461 1.90926 R17 2.89987 -0.00189 -0.01011 0.00438 -0.00580 2.89407 R18 2.87602 0.00994 0.02787 0.00728 0.03515 2.91117 R19 2.70205 -0.00088 -0.00446 -0.00246 -0.00692 2.69513 R20 2.88449 -0.00224 -0.00524 0.00172 -0.00352 2.88097 R21 2.69532 -0.00039 -0.00149 -0.00022 -0.00171 2.69361 R22 2.08002 0.00057 0.00255 -0.00128 0.00127 2.08129 R23 1.83914 -0.00050 -0.00189 0.00111 -0.00079 1.83835 R24 2.07447 0.00025 0.00203 -0.00080 0.00123 2.07569 R25 2.06701 0.00002 -0.00020 0.00048 0.00028 2.06730 R26 1.83572 -0.00120 -0.00257 0.00012 -0.00245 1.83327 R27 2.84953 0.00822 0.02207 0.00185 0.02392 2.87346 R28 2.31468 -0.00319 -0.00568 -0.00165 -0.00733 2.30735 R29 2.48562 0.02208 0.02895 0.00899 0.03794 2.52356 R30 2.30568 -0.00671 -0.01053 -0.00333 -0.01386 2.29181 R31 1.83608 -0.00073 -0.00183 0.00039 -0.00145 1.83463 R32 2.70299 0.00065 0.00102 -0.00046 0.00057 2.70355 R33 2.07826 0.00088 0.00225 0.00001 0.00225 2.08051 R34 2.07210 0.00066 0.00033 0.00034 0.00068 2.07278 R35 1.83690 -0.00063 -0.00171 0.00144 -0.00027 1.83664 R36 2.06668 0.00035 0.00109 0.00067 0.00176 2.06844 R37 2.06696 0.00020 0.00076 -0.00043 0.00033 2.06729 R38 2.07141 0.00003 -0.00066 -0.00139 -0.00205 2.06937 R39 1.81557 0.01383 0.02202 0.00316 0.02518 1.84076 R40 1.83199 -0.00130 -0.00295 0.00060 -0.00234 1.82965 A1 1.93407 0.00079 0.00468 -0.00362 0.00072 1.93480 A2 1.98384 -0.00143 -0.00429 -0.00659 -0.01114 1.97270 A3 1.91384 0.00050 0.01212 -0.00293 0.00914 1.92298 A4 1.83274 -0.00112 -0.02556 0.01486 -0.01075 1.82199 A5 1.90399 -0.00002 0.00079 -0.00354 -0.00276 1.90123 A6 1.89250 0.00127 0.01172 0.00250 0.01426 1.90676 A7 1.91172 -0.00102 0.00641 0.00180 0.00799 1.91971 A8 1.91664 -0.00071 -0.00452 -0.00044 -0.00492 1.91171 A9 1.89240 0.00123 0.01068 0.00710 0.01757 1.90997 A10 1.96054 0.00128 -0.01052 0.00395 -0.00647 1.95407 A11 1.89789 0.00024 0.00878 -0.00225 0.00602 1.90392 A12 1.88320 -0.00099 -0.00984 -0.01016 -0.01988 1.86332 A13 2.03475 -0.00173 -0.00245 -0.00090 -0.00342 2.03133 A14 1.95997 -0.00199 -0.01270 0.00320 -0.00950 1.95048 A15 1.92452 0.00210 -0.00714 0.01247 0.00536 1.92989 A16 1.89714 -0.00018 0.00594 -0.00608 -0.00014 1.89700 A17 1.94616 -0.00055 0.00984 -0.00922 0.00052 1.94667 A18 1.88150 0.00093 0.00309 -0.00451 -0.00146 1.88004 A19 1.85006 -0.00022 0.00220 0.00370 0.00586 1.85592 A20 1.93403 0.00013 0.00249 -0.00949 -0.00713 1.92691 A21 1.89638 -0.00166 -0.01588 -0.00053 -0.01625 1.88014 A22 1.88793 -0.00056 -0.00882 0.00224 -0.00651 1.88142 A23 1.93038 0.00123 0.01167 0.00317 0.01471 1.94509 A24 1.90581 -0.00022 -0.00079 0.00047 -0.00047 1.90534 A25 1.90867 0.00105 0.01125 0.00428 0.01519 1.92386 A26 2.17831 -0.00381 -0.02082 -0.00705 -0.02822 2.15010 A27 2.04765 0.00160 0.00990 0.00113 0.01069 2.05834 A28 2.05703 0.00222 0.01169 0.00621 0.01756 2.07459 A29 1.92710 0.00124 0.00257 0.00492 0.00728 1.93438 A30 1.85533 -0.00113 -0.00848 -0.00064 -0.00912 1.84621 A31 1.87797 -0.00098 -0.00192 -0.00147 -0.00350 1.87447 A32 1.96267 -0.00137 -0.00979 -0.00206 -0.01190 1.95077 A33 1.94012 0.00088 0.01247 -0.00155 0.01093 1.95105 A34 1.89680 0.00128 0.00473 0.00084 0.00563 1.90243 A35 1.96959 -0.00111 -0.00113 -0.00739 -0.00860 1.96099 A36 1.87271 -0.00098 -0.01415 0.00404 -0.01014 1.86258 A37 1.91103 0.00022 0.00465 -0.00426 0.00044 1.91147 A38 1.91076 0.00090 0.00234 -0.00193 0.00021 1.91097 A39 1.88905 0.00003 -0.00012 0.00123 0.00106 1.89011 A40 1.91026 0.00101 0.00891 0.00882 0.01774 1.92801 A41 1.84833 0.00023 -0.00275 -0.00098 -0.00373 1.84460 A42 1.94025 -0.00073 -0.00592 -0.00088 -0.00685 1.93340 A43 1.92789 0.00019 0.00514 0.00120 0.00637 1.93426 A44 1.90011 0.00089 0.00516 0.00134 0.00645 1.90656 A45 1.92270 0.00017 0.00141 -0.00038 0.00110 1.92380 A46 1.90614 -0.00022 -0.00329 -0.00046 -0.00373 1.90241 A47 1.86495 -0.00028 -0.00236 -0.00081 -0.00323 1.86171 A48 1.87202 0.00112 0.01114 0.00031 0.01145 1.88348 A49 2.02829 -0.00455 -0.01811 -0.00224 -0.02040 2.00789 A50 2.14549 0.00128 0.00067 0.00198 0.00261 2.14810 A51 2.10927 0.00327 0.01768 -0.00010 0.01754 2.12681 A52 1.98900 -0.00635 -0.02521 0.00012 -0.02621 1.96280 A53 2.15026 0.00089 0.00949 0.00353 0.01190 2.16216 A54 2.14392 0.00546 0.01596 -0.00366 0.01118 2.15510 A55 1.88084 0.00123 0.00721 0.00152 0.00873 1.88957 A56 1.85818 -0.00449 -0.01730 0.00103 -0.01630 1.84188 A57 1.91174 0.00009 -0.00472 0.00474 0.00004 1.91178 A58 1.93266 -0.00013 0.00109 -0.00565 -0.00448 1.92818 A59 1.92929 0.00207 0.00656 0.00254 0.00890 1.93819 A60 1.93738 0.00257 0.01292 -0.00287 0.00994 1.94733 A61 1.89465 -0.00013 0.00136 0.00030 0.00154 1.89619 A62 1.84509 -0.00044 -0.00142 -0.00350 -0.00492 1.84017 A63 1.88746 0.00013 -0.00472 0.00900 0.00421 1.89168 A64 1.91619 -0.00110 -0.00552 -0.00859 -0.01416 1.90204 A65 1.99247 0.00067 0.00414 -0.00239 0.00173 1.99420 A66 1.88028 -0.00042 -0.00596 -0.00097 -0.00702 1.87325 A67 1.88892 0.00025 0.00723 0.00183 0.00902 1.89794 A68 1.89530 0.00042 0.00446 0.00133 0.00578 1.90108 A69 1.90198 -0.00707 -0.05848 0.01203 -0.04645 1.85553 A70 1.87690 0.00203 0.01304 0.00184 0.01487 1.89177 D1 0.92593 0.00084 -0.02379 0.01470 -0.00904 0.91689 D2 3.08672 0.00129 -0.03571 0.02058 -0.01510 3.07161 D3 -1.14272 0.00041 -0.04384 0.01224 -0.03171 -1.17442 D4 2.98496 -0.00099 -0.05625 0.02680 -0.02945 2.95551 D5 -1.13743 -0.00054 -0.06817 0.03267 -0.03552 -1.17295 D6 0.91632 -0.00142 -0.07630 0.02433 -0.05212 0.86419 D7 -1.17694 0.00003 -0.03537 0.02334 -0.01205 -1.18899 D8 0.98385 0.00049 -0.04729 0.02922 -0.01812 0.96573 D9 3.03760 -0.00040 -0.05542 0.02087 -0.03472 3.00288 D10 -1.01251 -0.00080 0.01257 0.00899 0.02151 -0.99101 D11 3.12169 0.00119 0.03155 0.00968 0.04118 -3.12031 D12 1.09620 0.00031 0.03092 0.00077 0.03152 1.12772 D13 2.97220 0.00010 -0.02262 -0.14491 -0.16773 2.80447 D14 -1.12903 -0.00050 -0.02476 -0.14514 -0.17001 -1.29904 D15 0.89202 0.00030 -0.02261 -0.13726 -0.16003 0.73199 D16 -1.19432 -0.00052 -0.03726 -0.14316 -0.18023 -1.37454 D17 0.98764 -0.00112 -0.03939 -0.14339 -0.18251 0.80513 D18 3.00869 -0.00032 -0.03725 -0.13551 -0.17253 2.83616 D19 0.83907 -0.00051 -0.04363 -0.13856 -0.18231 0.65676 D20 3.02103 -0.00111 -0.04577 -0.13879 -0.18459 2.83644 D21 -1.24111 -0.00031 -0.04362 -0.13091 -0.17461 -1.41572 D22 -0.91280 -0.00032 0.01545 -0.02353 -0.00819 -0.92099 D23 -3.03707 -0.00084 0.00975 -0.02112 -0.01143 -3.04851 D24 1.17577 -0.00086 0.01044 -0.02720 -0.01693 1.15884 D25 -3.04760 0.00044 0.02382 -0.02694 -0.00315 -3.05075 D26 1.11131 -0.00008 0.01812 -0.02453 -0.00640 1.10491 D27 -0.95903 -0.00010 0.01880 -0.03060 -0.01190 -0.97092 D28 1.15243 0.00072 0.03677 -0.01523 0.02157 1.17400 D29 -0.97184 0.00020 0.03107 -0.01283 0.01832 -0.95352 D30 -3.04218 0.00019 0.03176 -0.01890 0.01283 -3.02935 D31 2.43250 -0.00075 -0.04170 -0.03802 -0.07976 2.35274 D32 -0.68765 -0.00109 -0.06611 -0.05453 -0.12060 -0.80826 D33 -1.71867 -0.00168 -0.04403 -0.03333 -0.07744 -1.79611 D34 1.44435 -0.00202 -0.06844 -0.04984 -0.11828 1.32608 D35 0.37304 -0.00125 -0.04625 -0.04041 -0.08667 0.28638 D36 -2.74712 -0.00160 -0.07066 -0.05693 -0.12751 -2.87462 D37 1.00386 0.00059 0.01110 -0.01535 -0.00423 0.99963 D38 3.13732 -0.00106 -0.00470 -0.01541 -0.02015 3.11717 D39 -1.11631 -0.00062 -0.00443 -0.01548 -0.01983 -1.13614 D40 3.13656 0.00019 -0.00579 -0.09548 -0.10135 3.03522 D41 -1.04038 -0.00003 -0.01328 -0.09969 -0.11294 -1.15332 D42 1.03132 0.00073 -0.00814 -0.08918 -0.09735 0.93397 D43 0.96654 -0.00065 0.00568 -0.10730 -0.10164 0.86490 D44 3.07278 -0.00087 -0.00181 -0.11151 -0.11323 2.95955 D45 -1.13871 -0.00011 0.00333 -0.10100 -0.09764 -1.23635 D46 -1.05730 -0.00064 -0.00404 -0.10403 -0.10813 -1.16544 D47 1.04894 -0.00085 -0.01153 -0.10824 -0.11972 0.92922 D48 3.12064 -0.00009 -0.00639 -0.09773 -0.10413 3.01650 D49 -0.96114 0.00154 0.08380 0.03664 0.12048 -0.84066 D50 1.22868 0.00011 0.06919 0.04335 0.11250 1.34118 D51 -3.01151 0.00080 0.07917 0.03532 0.11450 -2.89702 D52 0.92296 0.00001 0.00150 0.01197 0.01343 0.93639 D53 3.06299 -0.00013 0.00282 0.01172 0.01453 3.07752 D54 -1.17756 0.00017 0.00590 0.01221 0.01817 -1.15939 D55 3.02716 -0.00118 -0.00907 0.00713 -0.00204 3.02511 D56 -1.11600 -0.00132 -0.00775 0.00688 -0.00095 -1.11694 D57 0.92664 -0.00102 -0.00467 0.00737 0.00269 0.92934 D58 -1.15487 0.00075 0.01134 0.01470 0.02600 -1.12887 D59 0.98517 0.00061 0.01266 0.01445 0.02710 1.01226 D60 3.02781 0.00091 0.01574 0.01495 0.03074 3.05854 D61 -3.10769 0.00052 0.01813 0.00610 0.02417 -3.08352 D62 1.04900 0.00066 0.01788 0.01623 0.03446 1.08346 D63 -1.05046 -0.00051 0.00485 0.01092 0.01546 -1.03500 D64 -2.96920 -0.00331 -0.11837 -0.04347 -0.16189 -3.13109 D65 0.15474 -0.00394 -0.10710 -0.06639 -0.17356 -0.01882 D66 0.15086 -0.00297 -0.09390 -0.02694 -0.12077 0.03008 D67 -3.00839 -0.00360 -0.08263 -0.04986 -0.13244 -3.14084 D68 -0.93267 -0.00107 -0.01843 0.00140 -0.01703 -0.94970 D69 -3.07569 -0.00093 -0.02191 0.00074 -0.02120 -3.09689 D70 1.16428 -0.00056 -0.01792 0.00222 -0.01572 1.14856 D71 -3.00171 0.00041 -0.00298 0.00024 -0.00273 -3.00444 D72 1.13845 0.00055 -0.00646 -0.00042 -0.00690 1.13155 D73 -0.90477 0.00092 -0.00247 0.00106 -0.00142 -0.90619 D74 1.15025 -0.00092 -0.01130 0.00177 -0.00942 1.14083 D75 -0.99277 -0.00078 -0.01477 0.00111 -0.01359 -1.00636 D76 -3.03599 -0.00041 -0.01078 0.00259 -0.00812 -3.04410 D77 0.99632 -0.00008 -0.04092 0.01888 -0.02215 0.97417 D78 -2.14538 -0.00181 -0.02188 -0.08249 -0.10447 -2.24986 D79 3.10707 -0.00010 -0.04938 0.02330 -0.02599 3.08108 D80 -0.03464 -0.00183 -0.03034 -0.07807 -0.10831 -0.14295 D81 -1.02054 0.00102 -0.03665 0.02052 -0.01611 -1.03665 D82 2.12094 -0.00071 -0.01760 -0.08085 -0.09843 2.02251 D83 2.98807 0.00034 -0.02216 -0.02623 -0.04842 2.93965 D84 0.87605 -0.00108 -0.03150 -0.03039 -0.06179 0.81425 D85 -1.29296 -0.00084 -0.03068 -0.02732 -0.05808 -1.35104 D86 3.08039 -0.00032 -0.05000 0.08819 0.03819 3.11858 D87 0.99397 -0.00025 -0.04503 0.08200 0.03691 1.03088 D88 -1.09505 -0.00006 -0.04438 0.08213 0.03777 -1.05728 D89 0.99601 0.00101 -0.03297 0.08917 0.05623 1.05224 D90 -1.09041 0.00109 -0.02800 0.08298 0.05495 -1.03546 D91 3.10376 0.00128 -0.02735 0.08311 0.05580 -3.12362 D92 -1.08505 -0.00074 -0.04495 0.07892 0.03399 -1.05106 D93 3.11172 -0.00066 -0.03998 0.07273 0.03271 -3.13875 D94 1.02271 -0.00047 -0.03933 0.07286 0.03356 1.05627 D95 -3.11068 0.00160 0.06031 0.06906 0.12932 -2.98137 D96 -0.96760 0.00018 0.05144 0.06141 0.11281 -0.85479 D97 1.10032 0.00135 0.05787 0.06699 0.12495 1.22527 D98 2.12408 0.00021 0.00431 -0.00798 -0.00369 2.12038 D99 -2.11198 -0.00083 -0.00879 -0.00873 -0.01747 -2.12945 D100 0.02071 -0.00063 -0.00419 -0.01519 -0.01939 0.00132 D101 -1.00025 0.00084 -0.00640 0.01440 0.00798 -0.99227 D102 1.04688 -0.00019 -0.01949 0.01365 -0.00580 1.04108 D103 -3.10361 0.00000 -0.01489 0.00719 -0.00773 -3.11134 D104 3.13277 -0.00073 0.01611 -0.05119 -0.03500 3.09777 D105 -0.00871 0.00099 -0.00275 0.04976 0.04693 0.03822 D106 -3.10418 0.00028 0.02049 0.01233 0.03278 -3.07140 D107 -1.02922 -0.00115 0.00814 0.02001 0.02797 -1.00124 D108 1.07428 0.00177 0.02233 0.02019 0.04272 1.11701 Item Value Threshold Converged? Maximum Force 0.022077 0.002500 NO RMS Force 0.002655 0.001667 NO Maximum Displacement 0.952888 0.010000 NO RMS Displacement 0.163736 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543609 0.000000 3 O 1.444002 2.460683 0.000000 4 C 1.536650 2.568994 2.355737 0.000000 5 C 2.524039 1.537838 2.865501 3.903435 0.000000 6 N 2.445202 1.449254 3.718408 3.046611 2.476327 7 C 2.417366 2.918012 1.400392 3.676551 2.523536 8 C 2.542969 3.900685 3.047221 1.535178 5.062911 9 O 2.432554 3.121545 2.623755 1.421526 4.388413 10 C 2.900273 2.523089 2.414937 4.259063 1.534726 11 O 3.751318 2.388856 4.145419 4.941662 1.418859 12 C 3.629248 2.482377 4.836662 3.884425 3.433701 13 C 3.709732 4.296225 2.346841 4.663283 3.896263 14 O 2.852528 3.524901 2.278073 4.187620 3.002618 15 C 3.903048 5.099617 4.326726 2.541946 6.397791 16 O 2.940145 4.165835 3.782537 2.376439 5.233508 17 C 4.763952 3.821516 6.100441 4.877717 4.676134 18 O 4.100289 2.838747 5.081778 4.254025 3.726578 19 O 4.096413 5.057409 2.717090 4.773908 4.908150 20 O 4.662717 4.955604 3.358710 5.635865 4.338870 21 O 4.894305 6.231464 5.204950 3.746575 7.414093 22 H 1.095448 2.179295 2.076439 2.161298 2.833265 23 H 2.168332 1.093502 2.770112 2.731736 2.158808 24 H 2.153606 2.666154 3.293143 1.094781 4.157896 25 H 2.785721 2.149093 3.258544 4.251311 1.103041 26 H 2.658235 2.119666 4.014111 3.290741 2.907287 27 H 2.732528 4.242865 2.714929 2.167867 5.163393 28 H 2.469473 3.299254 2.097933 1.927424 4.300110 29 H 3.895994 3.484724 3.357843 5.313016 2.181861 30 H 3.312942 2.804446 2.713801 4.415387 2.158360 31 H 4.459493 3.236328 4.687442 5.761275 1.949649 32 H 3.658293 4.043084 3.109467 5.074939 3.159956 33 H 4.230077 5.189584 4.928143 2.776979 6.608964 34 H 4.187731 5.321185 4.346250 2.801670 6.602964 35 H 3.844393 5.127103 4.522940 3.205853 6.153301 36 H 5.243059 4.448970 6.584680 5.036246 5.505224 37 H 5.592786 4.464105 6.861146 5.852825 5.056491 38 H 4.724324 4.011480 6.125657 4.902060 4.802204 39 H 5.021814 5.916857 3.609621 5.630574 5.703560 40 H 5.739175 7.011425 6.054924 4.477888 8.258802 6 7 8 9 10 6 N 0.000000 7 C 4.234367 0.000000 8 C 4.257749 4.327164 0.000000 9 O 3.858886 3.953702 2.445343 0.000000 10 C 3.816289 1.531478 5.280042 4.444526 0.000000 11 O 2.882713 3.780697 6.249009 5.261387 2.441483 12 C 1.372565 5.394547 5.178863 4.421310 4.774029 13 C 5.682498 1.540526 5.128190 4.590108 2.543375 14 O 4.541869 1.426200 4.498298 4.841139 2.449660 15 C 5.333356 5.676839 1.524546 2.875892 6.601176 16 O 4.148727 4.841923 1.425397 3.639903 5.718281 17 C 2.441929 6.672688 5.934444 5.590564 6.116866 18 O 2.281243 5.635165 5.692512 4.397918 4.862979 19 O 6.363506 2.393411 4.841269 4.729822 3.729279 20 O 6.376724 2.434584 6.243304 5.390939 2.820665 21 O 6.438956 6.446892 2.353530 4.205180 7.551305 22 H 2.667236 2.719919 2.617604 3.348678 3.340763 23 H 2.051848 3.341554 4.229004 2.774156 2.809839 24 H 2.613218 4.509149 2.139699 2.023555 4.837511 25 H 2.675340 2.795347 5.180429 5.013218 2.164196 26 H 1.010339 4.486155 4.199422 4.375414 4.257025 27 H 4.873069 3.884925 1.101369 2.793832 5.081115 28 H 4.317549 3.365616 2.713225 0.972814 4.025525 29 H 4.640839 2.171422 6.249116 5.530439 1.098410 30 H 4.159371 2.152461 5.573341 4.255762 1.093966 31 H 3.740854 4.046488 6.994147 6.094911 2.617017 32 H 5.021113 1.960731 5.455420 5.694009 2.521364 33 H 5.152583 6.290019 2.158458 3.164046 7.028269 34 H 5.749219 5.717421 2.167334 2.565968 6.628847 35 H 5.105420 5.559592 1.927104 4.331489 6.557576 36 H 3.156187 7.324707 6.029848 5.632822 6.863691 37 H 3.165260 7.282232 6.970491 6.494365 6.533735 38 H 2.563264 6.671829 5.740396 5.850162 6.268133 39 H 7.262568 3.223267 5.676880 5.432475 4.402247 40 H 7.163424 7.332108 3.208175 4.770639 8.407321 11 12 13 14 15 11 O 0.000000 12 C 3.314074 0.000000 13 C 4.971318 6.763289 0.000000 14 O 4.333822 5.849349 2.416190 0.000000 15 C 7.480654 5.997262 6.296341 5.967457 0.000000 16 O 6.414167 5.133524 5.865602 4.635624 2.409586 17 C 4.508053 1.520567 8.108627 6.915120 6.633426 18 O 3.345325 1.220997 6.846859 6.344524 6.384116 19 O 6.112335 7.509306 1.335408 2.823559 5.889226 20 O 5.147554 7.341370 1.212776 3.347409 7.357528 21 O 8.596003 7.203194 6.961287 6.499794 1.430658 22 H 4.132496 3.992441 4.088033 2.565966 4.107634 23 H 2.587323 2.537410 4.472825 4.265213 5.206365 24 H 4.991539 3.194139 5.626180 4.955850 2.812432 25 H 2.076575 3.793949 4.251297 2.709350 6.612770 26 H 3.474190 2.060009 5.995450 4.478061 5.344603 27 H 6.456507 5.919877 4.443430 4.004143 2.142764 28 H 5.267924 5.026840 3.759713 4.359894 3.301679 29 H 2.753589 5.572656 2.831651 2.704105 7.613698 30 H 2.646799 4.891110 2.708888 3.375237 6.738377 31 H 0.970124 4.202308 5.121410 4.467154 8.289229 32 H 4.319527 6.287964 2.714432 0.970847 6.932728 33 H 7.559267 5.609875 7.062761 6.598263 1.100959 34 H 7.638424 6.337875 6.127651 6.226849 1.096866 35 H 7.363755 6.059567 6.453602 5.252701 2.446156 36 H 5.382772 2.135439 8.702233 7.647368 6.482383 37 H 4.595396 2.142624 8.716442 7.528852 7.707032 38 H 4.844841 2.208974 8.165166 6.691245 6.515678 39 H 6.823514 8.366992 1.860899 3.685085 6.606886 40 H 9.392924 7.812361 7.793453 7.446044 1.964238 16 17 18 19 20 16 O 0.000000 17 C 5.586257 0.000000 18 O 5.913143 2.400584 0.000000 19 O 5.622604 8.783004 7.678113 0.000000 20 O 7.021085 8.748971 7.275432 2.245192 0.000000 21 O 2.747608 7.718247 7.701408 6.323267 8.084985 22 H 2.496439 4.874860 4.713389 4.339464 5.125696 23 H 4.762894 4.031594 2.401745 5.287061 4.980449 24 H 2.537368 3.999658 3.652272 5.832527 6.546491 25 H 5.074485 4.773687 4.367582 5.134622 4.805999 26 H 3.758774 2.552228 3.166126 6.563102 6.791124 27 H 2.083900 6.795065 6.385972 3.945659 5.597739 28 H 3.983125 6.291004 4.978913 3.849808 4.548894 29 H 6.595614 6.842800 5.674112 4.073575 2.801998 30 H 6.220281 6.344062 4.708053 3.947584 2.702909 31 H 7.114687 5.280126 4.253717 6.326400 5.152510 32 H 5.522937 7.333598 6.765729 3.298118 3.360448 33 H 2.658674 6.065087 6.008659 6.796159 8.092532 34 H 3.362326 7.133299 6.527694 5.705117 7.096697 35 H 0.971906 6.416954 6.844120 6.032758 7.640567 36 H 5.745598 1.094572 2.697726 9.299862 9.370492 37 H 6.623197 1.093963 2.723209 9.498494 9.254243 38 H 5.142531 1.095061 3.313601 8.748977 8.901307 39 H 6.523297 9.680004 8.456991 0.974087 2.279611 40 H 3.606219 8.263483 8.254359 7.132612 8.885973 21 22 23 24 25 21 O 0.000000 22 H 4.851633 0.000000 23 H 6.473246 3.073018 0.000000 24 H 4.063299 2.621072 2.793768 0.000000 25 H 7.480168 2.648740 3.051589 4.476666 0.000000 26 H 6.284028 2.455038 2.950294 2.847441 2.709934 27 H 2.576713 2.766878 4.595407 3.051982 5.259472 28 H 4.462445 3.394741 2.993157 2.803629 4.944096 29 H 8.491064 4.159703 3.817705 5.885929 2.497603 30 H 7.799021 4.014966 2.649095 4.984480 3.064773 31 H 9.347314 4.727823 3.498570 5.880961 2.313497 32 H 7.458225 3.361932 4.781862 5.784453 2.750021 33 H 2.095325 4.443178 5.250570 2.602262 6.833501 34 H 2.098550 4.620501 5.228748 3.217060 6.971843 35 H 2.245671 3.360358 5.707976 3.388393 5.945851 36 H 7.584944 5.435766 4.492987 4.033400 5.693212 37 H 8.804357 5.708050 4.625295 5.025946 5.146408 38 H 7.448442 4.588436 4.476686 4.054120 4.658647 39 H 6.990794 5.309635 6.055301 6.699506 5.977718 40 H 0.968208 5.758644 7.167960 4.685521 8.369662 26 27 28 29 30 26 H 0.000000 27 H 4.826009 0.000000 28 H 4.822613 2.665318 0.000000 29 H 4.993198 5.972524 5.064086 0.000000 30 H 4.797533 5.402866 3.800279 1.758577 0.000000 31 H 4.197716 7.106973 6.006467 2.518667 2.914341 32 H 4.950851 4.972871 5.198249 2.360062 3.512951 33 H 5.161099 3.057889 3.838034 8.071690 7.142960 34 H 5.931106 2.484407 2.882850 7.659383 6.602169 35 H 4.666168 2.359873 4.627721 7.402331 7.071305 36 H 3.321832 6.986384 6.442314 7.672950 6.992777 37 H 3.315866 7.789695 7.148924 7.143784 6.735353 38 H 2.226242 6.592525 6.521708 6.953725 6.665767 39 H 7.504724 4.744096 4.500148 4.621551 4.486273 40 H 7.041271 3.482249 5.085503 9.371817 8.589612 31 32 33 34 35 31 H 0.000000 32 H 4.237927 0.000000 33 H 8.424908 7.540714 0.000000 34 H 8.452060 7.187271 1.785306 0.000000 35 H 8.040876 6.138198 2.769297 3.471725 0.000000 36 H 6.212067 8.151571 5.767991 6.952721 6.510783 37 H 5.254806 7.835125 7.147702 8.174177 7.462929 38 H 5.546727 7.108347 5.973704 7.160803 5.912985 39 H 6.977901 4.015328 7.549687 6.316134 6.884238 40 H 10.176483 8.408114 2.329224 2.374890 3.075636 36 37 38 39 40 36 H 0.000000 37 H 1.763005 0.000000 38 H 1.779770 1.781275 0.000000 39 H 10.185408 10.375793 9.684186 0.000000 40 H 8.016132 9.355548 8.031042 7.745681 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126155 0.161385 0.263634 2 6 0 -0.592731 -1.272444 -0.066778 3 8 0 1.231006 0.375580 -0.180636 4 6 0 -0.941341 1.241536 -0.464403 5 6 0 0.421043 -2.293444 0.476146 6 7 0 -1.920193 -1.486721 0.473839 7 6 0 2.196350 -0.506789 0.319998 8 6 0 -0.800473 2.612762 0.211368 9 8 0 -0.581590 1.297551 -1.838513 10 6 0 1.835261 -1.956719 -0.015777 11 8 0 0.013087 -3.580708 0.040619 12 6 0 -2.932027 -2.086047 -0.233928 13 6 0 3.527502 -0.084221 -0.330150 14 8 0 2.279116 -0.294315 1.727851 15 6 0 -1.481288 3.722709 -0.581569 16 8 0 -1.410751 2.502033 1.494745 17 6 0 -4.254129 -2.204082 0.507853 18 8 0 -2.802435 -2.471284 -1.385289 19 8 0 3.819028 1.199826 -0.107550 20 8 0 4.273631 -0.850169 -0.902374 21 8 0 -1.289460 4.914793 0.185843 22 1 0 -0.178330 0.336264 1.343774 23 1 0 -0.671367 -1.388625 -1.151243 24 1 0 -1.999498 0.962360 -0.434250 25 1 0 0.398033 -2.238414 1.577573 26 1 0 -2.097351 -1.192825 1.424115 27 1 0 0.266788 2.865063 0.312920 28 1 0 0.390829 1.319741 -1.855147 29 1 0 2.574033 -2.642764 0.420185 30 1 0 1.881757 -2.093363 -1.100179 31 1 0 0.620249 -4.232224 0.425355 32 1 0 2.801962 -1.015382 2.114164 33 1 0 -2.552052 3.492095 -0.692892 34 1 0 -1.035694 3.809758 -1.580059 35 1 0 -1.444796 3.408367 1.844032 36 1 0 -5.022735 -1.682769 -0.071426 37 1 0 -4.541868 -3.258402 0.556536 38 1 0 -4.238935 -1.792874 1.522661 39 1 0 4.687758 1.358423 -0.518646 40 1 0 -1.762550 5.638268 -0.250272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2866081 0.2732456 0.1602385 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1940.8681327102 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.33642466 A.U. after 15 cycles Convg = 0.9750D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007108674 RMS 0.000764981 Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.46D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00230 0.00316 0.00481 0.00498 Eigenvalues --- 0.00969 0.01163 0.01280 0.01327 0.01332 Eigenvalues --- 0.01334 0.01375 0.01512 0.01575 0.02118 Eigenvalues --- 0.02204 0.02333 0.02630 0.02767 0.03034 Eigenvalues --- 0.03991 0.04048 0.04082 0.04260 0.04281 Eigenvalues --- 0.04548 0.04707 0.04819 0.05057 0.05061 Eigenvalues --- 0.05554 0.05595 0.05709 0.05863 0.06013 Eigenvalues --- 0.06741 0.07084 0.07249 0.07263 0.07369 Eigenvalues --- 0.07926 0.07959 0.08088 0.09075 0.10864 Eigenvalues --- 0.11189 0.11445 0.13428 0.14262 0.14949 Eigenvalues --- 0.15848 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16018 0.16025 0.16461 Eigenvalues --- 0.16630 0.16980 0.17363 0.18289 0.18953 Eigenvalues --- 0.19556 0.19709 0.20252 0.21751 0.22313 Eigenvalues --- 0.24741 0.24996 0.25011 0.25074 0.26471 Eigenvalues --- 0.26593 0.26685 0.26991 0.27002 0.27528 Eigenvalues --- 0.28906 0.34078 0.34194 0.34283 0.34319 Eigenvalues --- 0.34384 0.34395 0.34464 0.34529 0.34573 Eigenvalues --- 0.34577 0.34654 0.34676 0.35787 0.37262 Eigenvalues --- 0.37686 0.39519 0.41039 0.41233 0.41372 Eigenvalues --- 0.41432 0.41947 0.45525 0.51264 0.51334 Eigenvalues --- 0.51413 0.51508 0.51841 0.62408 0.65826 Eigenvalues --- 0.72571 0.85546 0.93818 1.006911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06826 -0.06826 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.09969604 RMS(Int)= 0.00434052 Iteration 2 RMS(Cart)= 0.00824099 RMS(Int)= 0.00009979 Iteration 3 RMS(Cart)= 0.00004180 RMS(Int)= 0.00009732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009732 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91700 -0.00007 -0.00072 -0.00394 -0.00465 2.91235 R2 2.72877 0.00013 0.00072 0.00367 0.00439 2.73315 R3 2.90385 0.00099 0.00018 0.00482 0.00500 2.90885 R4 2.07010 0.00041 -0.00019 0.00059 0.00040 2.07049 R5 2.90609 0.00021 -0.00049 -0.00163 -0.00213 2.90396 R6 2.73869 0.00132 0.00097 0.00806 0.00903 2.74772 R7 2.06642 0.00039 -0.00016 0.00050 0.00034 2.06676 R8 2.64636 -0.00026 -0.00088 -0.00585 -0.00672 2.63964 R9 2.90107 0.00020 -0.00019 -0.00059 -0.00078 2.90028 R10 2.68629 -0.00024 -0.00025 -0.00132 -0.00157 2.68472 R11 2.06884 -0.00035 0.00007 -0.00067 -0.00060 2.06824 R12 2.90021 0.00012 -0.00048 -0.00229 -0.00277 2.89744 R13 2.68126 0.00009 -0.00027 -0.00078 -0.00105 2.68020 R14 2.08444 0.00024 0.00021 0.00194 0.00215 2.08660 R15 2.59377 0.00210 0.00119 0.00998 0.01117 2.60495 R16 1.90926 0.00059 0.00100 0.00612 0.00712 1.91638 R17 2.89407 -0.00011 -0.00040 -0.00230 -0.00270 2.89137 R18 2.91117 0.00226 0.00240 0.01887 0.02127 2.93244 R19 2.69513 -0.00098 -0.00047 -0.00434 -0.00481 2.69031 R20 2.88097 -0.00104 -0.00024 -0.00572 -0.00596 2.87501 R21 2.69361 0.00053 -0.00012 0.00079 0.00068 2.69429 R22 2.08129 0.00052 0.00009 0.00193 0.00202 2.08330 R23 1.83835 -0.00004 -0.00005 -0.00035 -0.00040 1.83795 R24 2.07569 -0.00016 0.00008 -0.00028 -0.00020 2.07550 R25 2.06730 0.00010 0.00002 0.00044 0.00045 2.06775 R26 1.83327 -0.00006 -0.00017 -0.00110 -0.00126 1.83201 R27 2.87346 0.00139 0.00163 0.01179 0.01342 2.88688 R28 2.30735 0.00036 -0.00050 -0.00211 -0.00261 2.30474 R29 2.52356 0.00711 0.00259 0.02180 0.02439 2.54795 R30 2.29181 -0.00057 -0.00095 -0.00565 -0.00660 2.28522 R31 1.83463 -0.00003 -0.00010 -0.00061 -0.00071 1.83393 R32 2.70355 0.00084 0.00004 0.00247 0.00251 2.70607 R33 2.08051 -0.00010 0.00015 0.00054 0.00069 2.08120 R34 2.07278 -0.00018 0.00005 -0.00007 -0.00003 2.07275 R35 1.83664 0.00045 -0.00002 0.00070 0.00068 1.83731 R36 2.06844 -0.00014 0.00012 0.00015 0.00027 2.06871 R37 2.06729 0.00022 0.00002 0.00079 0.00081 2.06810 R38 2.06937 -0.00008 -0.00014 -0.00089 -0.00103 2.06833 R39 1.84076 0.00209 0.00172 0.01197 0.01368 1.85444 R40 1.82965 0.00002 -0.00016 -0.00085 -0.00101 1.82863 A1 1.93480 0.00018 0.00005 0.00357 0.00361 1.93840 A2 1.97270 0.00053 -0.00076 0.00310 0.00232 1.97502 A3 1.92298 0.00005 0.00062 0.00180 0.00242 1.92541 A4 1.82199 -0.00003 -0.00073 0.00161 0.00087 1.82286 A5 1.90123 -0.00045 -0.00019 -0.01254 -0.01273 1.88850 A6 1.90676 -0.00032 0.00097 0.00175 0.00271 1.90947 A7 1.91971 -0.00007 0.00055 0.00261 0.00313 1.92284 A8 1.91171 0.00046 -0.00034 0.00171 0.00138 1.91310 A9 1.90997 -0.00007 0.00120 0.00685 0.00804 1.91801 A10 1.95407 -0.00028 -0.00044 -0.00197 -0.00240 1.95167 A11 1.90392 0.00014 0.00041 0.00165 0.00198 1.90590 A12 1.86332 -0.00019 -0.00136 -0.01097 -0.01232 1.85100 A13 2.03133 -0.00001 -0.00023 -0.00417 -0.00443 2.02691 A14 1.95048 -0.00269 -0.00065 -0.01687 -0.01762 1.93285 A15 1.92989 0.00108 0.00037 0.01359 0.01404 1.94393 A16 1.89700 0.00018 -0.00001 -0.00917 -0.00932 1.88768 A17 1.94667 0.00150 0.00004 0.01071 0.01081 1.95749 A18 1.88004 0.00061 -0.00010 -0.00158 -0.00188 1.87816 A19 1.85592 -0.00062 0.00040 0.00333 0.00376 1.85968 A20 1.92691 -0.00007 -0.00049 -0.00598 -0.00649 1.92042 A21 1.88014 -0.00005 -0.00111 -0.00554 -0.00662 1.87352 A22 1.88142 -0.00000 -0.00044 -0.00155 -0.00199 1.87943 A23 1.94509 0.00009 0.00100 0.00459 0.00554 1.95063 A24 1.90534 -0.00007 -0.00003 -0.00010 -0.00018 1.90516 A25 1.92386 0.00010 0.00104 0.00837 0.00937 1.93323 A26 2.15010 -0.00001 -0.00193 -0.00899 -0.01105 2.13905 A27 2.05834 0.00020 0.00073 0.00487 0.00547 2.06381 A28 2.07459 -0.00020 0.00120 0.00369 0.00475 2.07934 A29 1.93438 -0.00005 0.00050 0.00285 0.00332 1.93769 A30 1.84621 0.00039 -0.00062 0.00036 -0.00026 1.84595 A31 1.87447 -0.00006 -0.00024 -0.00084 -0.00111 1.87336 A32 1.95077 -0.00046 -0.00081 -0.00810 -0.00890 1.94187 A33 1.95105 0.00059 0.00075 0.00732 0.00805 1.95910 A34 1.90243 -0.00041 0.00038 -0.00176 -0.00136 1.90108 A35 1.96099 0.00052 -0.00059 0.00232 0.00174 1.96273 A36 1.86258 -0.00054 -0.00069 -0.00424 -0.00494 1.85764 A37 1.91147 0.00017 0.00003 0.00104 0.00106 1.91253 A38 1.91097 0.00052 0.00001 0.00473 0.00474 1.91572 A39 1.89011 -0.00029 0.00007 -0.00081 -0.00074 1.88937 A40 1.92801 -0.00040 0.00121 -0.00314 -0.00193 1.92608 A41 1.84460 0.00060 -0.00025 0.00359 0.00334 1.84794 A42 1.93340 0.00010 -0.00047 -0.00098 -0.00145 1.93195 A43 1.93426 0.00013 0.00043 0.00501 0.00544 1.93971 A44 1.90656 0.00005 0.00044 0.00154 0.00197 1.90853 A45 1.92380 -0.00026 0.00008 -0.00266 -0.00258 1.92123 A46 1.90241 -0.00001 -0.00025 -0.00097 -0.00122 1.90118 A47 1.86171 -0.00002 -0.00022 -0.00202 -0.00225 1.85946 A48 1.88348 0.00029 0.00078 0.00534 0.00613 1.88960 A49 2.00789 -0.00034 -0.00139 -0.00833 -0.00975 1.99814 A50 2.14810 0.00024 0.00018 0.00238 0.00253 2.15063 A51 2.12681 0.00011 0.00120 0.00632 0.00749 2.13429 A52 1.96280 -0.00081 -0.00179 -0.00914 -0.01171 1.95109 A53 2.16216 -0.00030 0.00081 0.00665 0.00669 2.16885 A54 2.15510 0.00127 0.00076 0.00806 0.00805 2.16315 A55 1.88957 0.00034 0.00060 0.00529 0.00588 1.89545 A56 1.84188 -0.00066 -0.00111 -0.00871 -0.00987 1.83201 A57 1.91178 -0.00071 0.00000 -0.01032 -0.01038 1.90140 A58 1.92818 0.00024 -0.00031 0.00249 0.00221 1.93040 A59 1.93819 0.00002 0.00061 -0.00289 -0.00242 1.93576 A60 1.94733 0.00099 0.00068 0.01784 0.01852 1.96585 A61 1.89619 0.00007 0.00011 0.00095 0.00103 1.89722 A62 1.84017 -0.00029 -0.00034 -0.00364 -0.00398 1.83620 A63 1.89168 0.00040 0.00029 0.00530 0.00558 1.89726 A64 1.90204 -0.00031 -0.00097 -0.00793 -0.00891 1.89313 A65 1.99420 -0.00029 0.00012 -0.00193 -0.00183 1.99237 A66 1.87325 -0.00005 -0.00048 -0.00221 -0.00269 1.87057 A67 1.89794 0.00014 0.00062 0.00515 0.00575 1.90370 A68 1.90108 0.00012 0.00039 0.00161 0.00198 1.90306 A69 1.85553 -0.00010 -0.00317 -0.01531 -0.01848 1.83704 A70 1.89177 -0.00008 0.00102 0.00465 0.00567 1.89744 D1 0.91689 -0.00019 -0.00062 -0.00272 -0.00335 0.91354 D2 3.07161 -0.00028 -0.00103 -0.00231 -0.00335 3.06826 D3 -1.17442 -0.00028 -0.00216 -0.01062 -0.01281 -1.18723 D4 2.95551 0.00023 -0.00201 0.00369 0.00168 2.95719 D5 -1.17295 0.00014 -0.00242 0.00410 0.00168 -1.17128 D6 0.86419 0.00013 -0.00356 -0.00421 -0.00778 0.85641 D7 -1.18899 0.00023 -0.00082 0.00948 0.00865 -1.18034 D8 0.96573 0.00014 -0.00124 0.00989 0.00865 0.97438 D9 3.00288 0.00013 -0.00237 0.00158 -0.00081 3.00207 D10 -0.99101 0.00004 0.00147 0.00941 0.01086 -0.98015 D11 -3.12031 -0.00067 0.00281 0.00278 0.00558 -3.11473 D12 1.12772 -0.00008 0.00215 0.00569 0.00782 1.13555 D13 2.80447 -0.00024 -0.01145 0.07828 0.06690 2.87137 D14 -1.29904 0.00054 -0.01160 0.09001 0.07839 -1.22064 D15 0.73199 0.00051 -0.01092 0.09631 0.08532 0.81731 D16 -1.37454 0.00024 -0.01230 0.08537 0.07315 -1.30140 D17 0.80513 0.00103 -0.01246 0.09709 0.08464 0.88977 D18 2.83616 0.00100 -0.01178 0.10340 0.09157 2.92772 D19 0.65676 -0.00044 -0.01244 0.07253 0.06015 0.71691 D20 2.83644 0.00034 -0.01260 0.08425 0.07164 2.90808 D21 -1.41572 0.00031 -0.01192 0.09055 0.07857 -1.33716 D22 -0.92099 0.00021 -0.00056 -0.00253 -0.00309 -0.92407 D23 -3.04851 0.00018 -0.00078 -0.00099 -0.00180 -3.05030 D24 1.15884 0.00009 -0.00116 -0.00703 -0.00820 1.15064 D25 -3.05075 -0.00013 -0.00022 -0.00520 -0.00541 -3.05616 D26 1.10491 -0.00016 -0.00044 -0.00367 -0.00412 1.10079 D27 -0.97092 -0.00026 -0.00081 -0.00970 -0.01052 -0.98145 D28 1.17400 0.00018 0.00147 0.00849 0.00997 1.18398 D29 -0.95352 0.00015 0.00125 0.01003 0.01127 -0.94225 D30 -3.02935 0.00005 0.00088 0.00399 0.00487 -3.02449 D31 2.35274 -0.00050 -0.00544 -0.06133 -0.06678 2.28597 D32 -0.80826 -0.00079 -0.00823 -0.08726 -0.09549 -0.90374 D33 -1.79611 -0.00046 -0.00529 -0.05814 -0.06345 -1.85956 D34 1.32608 -0.00074 -0.00807 -0.08407 -0.09216 1.23392 D35 0.28638 -0.00056 -0.00592 -0.06418 -0.07008 0.21630 D36 -2.87462 -0.00085 -0.00870 -0.09010 -0.09879 -2.97341 D37 0.99963 0.00001 -0.00029 -0.00276 -0.00306 0.99657 D38 3.11717 -0.00033 -0.00138 -0.01073 -0.01212 3.10506 D39 -1.13614 -0.00064 -0.00135 -0.01298 -0.01432 -1.15046 D40 3.03522 0.00066 -0.00692 0.11141 0.10446 3.13968 D41 -1.15332 0.00126 -0.00771 0.11584 0.10810 -1.04521 D42 0.93397 0.00057 -0.00664 0.11021 0.10354 1.03750 D43 0.86490 0.00013 -0.00694 0.09817 0.09125 0.95615 D44 2.95955 0.00073 -0.00773 0.10260 0.09489 3.05444 D45 -1.23635 0.00004 -0.00666 0.09697 0.09032 -1.14602 D46 -1.16544 -0.00032 -0.00738 0.08918 0.08181 -1.08362 D47 0.92922 0.00028 -0.00817 0.09361 0.08545 1.01467 D48 3.01650 -0.00041 -0.00711 0.08798 0.08089 3.09739 D49 -0.84066 0.00133 0.00822 0.08578 0.09396 -0.74670 D50 1.34118 -0.00026 0.00768 0.08181 0.08955 1.43072 D51 -2.89702 0.00090 0.00782 0.08759 0.09538 -2.80163 D52 0.93639 0.00004 0.00092 0.00737 0.00828 0.94467 D53 3.07752 -0.00013 0.00099 0.00677 0.00777 3.08528 D54 -1.15939 -0.00004 0.00124 0.00819 0.00944 -1.14995 D55 3.02511 -0.00001 -0.00014 -0.00058 -0.00074 3.02438 D56 -1.11694 -0.00018 -0.00006 -0.00117 -0.00126 -1.11820 D57 0.92934 -0.00009 0.00018 0.00024 0.00042 0.92976 D58 -1.12887 0.00013 0.00177 0.01288 0.01465 -1.11421 D59 1.01226 -0.00004 0.00185 0.01229 0.01414 1.02640 D60 3.05854 0.00005 0.00210 0.01371 0.01581 3.07435 D61 -3.08352 0.00006 0.00165 0.01242 0.01406 -3.06945 D62 1.08346 0.00012 0.00235 0.02062 0.02303 1.10649 D63 -1.03500 0.00009 0.00105 0.01195 0.01295 -1.02205 D64 -3.13109 -0.00111 -0.01105 -0.09102 -0.10207 3.05003 D65 -0.01882 -0.00066 -0.01185 -0.07709 -0.08895 -0.10777 D66 0.03008 -0.00083 -0.00824 -0.06488 -0.07312 -0.04303 D67 -3.14084 -0.00038 -0.00904 -0.05095 -0.06000 3.08235 D68 -0.94970 -0.00018 -0.00116 -0.01034 -0.01151 -0.96121 D69 -3.09689 -0.00024 -0.00145 -0.01419 -0.01565 -3.11254 D70 1.14856 -0.00007 -0.00107 -0.00967 -0.01075 1.13780 D71 -3.00444 -0.00034 -0.00019 -0.00746 -0.00765 -3.01209 D72 1.13155 -0.00040 -0.00047 -0.01131 -0.01179 1.11976 D73 -0.90619 -0.00023 -0.00010 -0.00679 -0.00689 -0.91308 D74 1.14083 0.00010 -0.00064 -0.00460 -0.00522 1.13561 D75 -1.00636 0.00004 -0.00093 -0.00845 -0.00936 -1.01572 D76 -3.04410 0.00021 -0.00055 -0.00393 -0.00446 -3.04857 D77 0.97417 -0.00168 -0.00151 -0.10519 -0.10671 0.86746 D78 -2.24986 0.00049 -0.00713 -0.03151 -0.03866 -2.28852 D79 3.08108 -0.00175 -0.00177 -0.10608 -0.10785 2.97323 D80 -0.14295 0.00042 -0.00739 -0.03241 -0.03981 -0.18275 D81 -1.03665 -0.00161 -0.00110 -0.10356 -0.10464 -1.14129 D82 2.02251 0.00056 -0.00672 -0.02988 -0.03660 1.98591 D83 2.93965 -0.00022 -0.00331 -0.03497 -0.03827 2.90137 D84 0.81425 -0.00048 -0.00422 -0.04244 -0.04666 0.76759 D85 -1.35104 -0.00001 -0.00396 -0.03586 -0.03982 -1.39086 D86 3.11858 -0.00110 0.00261 -0.18773 -0.18509 2.93349 D87 1.03088 -0.00038 0.00252 -0.17401 -0.17152 0.85936 D88 -1.05728 -0.00017 0.00258 -0.17021 -0.16763 -1.22491 D89 1.05224 -0.00110 0.00384 -0.18701 -0.18314 0.86909 D90 -1.03546 -0.00038 0.00375 -0.17329 -0.16957 -1.20503 D91 -3.12362 -0.00017 0.00381 -0.16949 -0.16568 2.99388 D92 -1.05106 -0.00076 0.00232 -0.18551 -0.18316 -1.23422 D93 -3.13875 -0.00004 0.00223 -0.17179 -0.16959 2.97484 D94 1.05627 0.00017 0.00229 -0.16799 -0.16570 0.89057 D95 -2.98137 -0.00026 0.00883 0.04262 0.05145 -2.92992 D96 -0.85479 0.00034 0.00770 0.04558 0.05327 -0.80152 D97 1.22527 0.00007 0.00853 0.04561 0.05414 1.27940 D98 2.12038 0.00030 -0.00025 0.00854 0.00830 2.12868 D99 -2.12945 0.00030 -0.00119 0.00451 0.00332 -2.12613 D100 0.00132 0.00002 -0.00132 -0.00066 -0.00197 -0.00065 D101 -0.99227 -0.00014 0.00054 -0.00514 -0.00459 -0.99687 D102 1.04108 -0.00015 -0.00040 -0.00916 -0.00958 1.03150 D103 -3.11134 -0.00042 -0.00053 -0.01434 -0.01487 -3.12620 D104 3.09777 0.00093 -0.00239 0.03525 0.03288 3.13065 D105 0.03822 -0.00114 0.00320 -0.03801 -0.03483 0.00339 D106 -3.07140 0.00089 0.00224 0.04647 0.04868 -3.02272 D107 -1.00124 -0.00033 0.00191 0.02749 0.02939 -0.97185 D108 1.11701 0.00046 0.00292 0.03903 0.04199 1.15899 Item Value Threshold Converged? Maximum Force 0.007109 0.002500 NO RMS Force 0.000765 0.001667 YES Maximum Displacement 0.461135 0.010000 NO RMS Displacement 0.100359 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541149 0.000000 3 O 1.446323 2.463558 0.000000 4 C 1.539295 2.571111 2.360459 0.000000 5 C 2.523859 1.536711 2.869809 3.906479 0.000000 6 N 2.448198 1.454032 3.725905 3.051571 2.477278 7 C 2.413028 2.910792 1.396836 3.675914 2.519890 8 C 2.529522 3.901085 2.987126 1.534765 5.051734 9 O 2.445847 3.092747 2.687926 1.420695 4.380404 10 C 2.895123 2.515260 2.413615 4.255947 1.533258 11 O 3.745795 2.381721 4.148782 4.937339 1.418301 12 C 3.609818 2.484300 4.826045 3.839863 3.462077 13 C 3.717718 4.298564 2.353086 4.674080 3.899150 14 O 2.852176 3.521810 2.272229 4.189037 3.002766 15 C 3.895969 5.095903 4.331160 2.540463 6.392776 16 O 2.852024 4.141072 3.609765 2.372021 5.156799 17 C 4.788556 3.825617 6.122763 4.925680 4.653232 18 O 4.034677 2.839186 5.033699 4.111796 3.809274 19 O 4.060471 5.022425 2.666664 4.710604 4.906007 20 O 4.678476 4.969068 3.375860 5.660048 4.346600 21 O 4.862390 6.191963 5.216987 3.728693 7.375687 22 H 1.095659 2.179046 2.069392 2.165768 2.831593 23 H 2.172181 1.093682 2.785738 2.738129 2.159410 24 H 2.148772 2.693591 3.303397 1.094463 4.175931 25 H 2.781160 2.147447 3.254488 4.250191 1.104181 26 H 2.703642 2.130345 4.049988 3.364653 2.875223 27 H 2.762338 4.259285 2.660993 2.169079 5.182524 28 H 2.452471 3.185475 2.145888 1.928849 4.207974 29 H 3.894506 3.481026 3.354457 5.312156 2.184409 30 H 3.300850 2.792754 2.707821 4.403248 2.158695 31 H 4.460622 3.232105 4.701132 5.762853 1.952780 32 H 3.640386 4.014139 3.102636 5.063653 3.130342 33 H 4.139575 5.095126 4.859694 2.691551 6.514129 34 H 4.270325 5.414610 4.443010 2.880384 6.699203 35 H 3.778770 5.108636 4.376560 3.197035 6.092359 36 H 5.279883 4.485086 6.633823 5.097530 5.516782 37 H 5.595419 4.436739 6.850113 5.866864 5.011532 38 H 4.780548 4.010088 6.169554 5.023884 4.730841 39 H 4.993436 5.884862 3.570911 5.575780 5.701517 40 H 5.707710 6.966894 6.091805 4.459736 8.219487 6 7 8 9 10 6 N 0.000000 7 C 4.232122 0.000000 8 C 4.295368 4.269314 0.000000 9 O 3.807435 4.005112 2.453258 0.000000 10 C 3.813714 1.530048 5.236117 4.459270 0.000000 11 O 2.872259 3.779876 6.238674 5.226300 2.444380 12 C 1.378478 5.392283 5.175908 4.289401 4.785748 13 C 5.690787 1.551779 5.062456 4.670603 2.543813 14 O 4.544005 1.423653 4.454394 4.893531 2.453018 15 C 5.322452 5.675962 1.521391 2.933587 6.599057 16 O 4.213522 4.645891 1.425755 3.647841 5.576093 17 C 2.445311 6.669396 6.052796 5.549734 6.095241 18 O 2.286896 5.632396 5.573650 4.145047 4.912186 19 O 6.339018 2.404011 4.697758 4.728697 3.730624 20 O 6.393382 2.446122 6.186256 5.485388 2.828318 21 O 6.365479 6.451404 2.343176 4.292715 7.543025 22 H 2.675294 2.708085 2.622809 3.367555 3.333551 23 H 2.046931 3.345891 4.226798 2.734904 2.807733 24 H 2.627340 4.510698 2.137697 2.025380 4.853747 25 H 2.677864 2.784892 5.172635 5.007613 2.163623 26 H 1.014107 4.488834 4.323921 4.395356 4.238006 27 H 4.939237 3.852582 1.102436 2.763565 5.050629 28 H 4.206355 3.388409 2.767184 0.972602 3.958775 29 H 4.643925 2.168209 6.206790 5.547302 1.098306 30 H 4.152727 2.150484 5.514384 4.255570 1.094206 31 H 3.726866 4.059668 6.986099 6.075986 2.635939 32 H 4.990487 1.962147 5.407359 5.734561 2.514882 33 H 5.050069 6.213905 2.148337 3.109644 6.941258 34 H 5.825340 5.810375 2.166142 2.728031 6.728668 35 H 5.162973 5.391017 1.924908 4.340173 6.435733 36 H 3.166859 7.349905 6.147945 5.626702 6.884420 37 H 3.163184 7.251378 7.067099 6.392046 6.476291 38 H 2.559676 6.660950 5.957722 5.890535 6.212052 39 H 7.241219 3.234842 5.540228 5.438909 4.401740 40 H 7.061060 7.361663 3.199250 4.876751 8.417834 11 12 13 14 15 11 O 0.000000 12 C 3.348078 0.000000 13 C 4.975432 6.765286 0.000000 14 O 4.336933 5.858798 2.422338 0.000000 15 C 7.471775 5.932559 6.317314 5.953319 0.000000 16 O 6.368501 5.211262 5.655121 4.415828 2.411279 17 C 4.450826 1.527669 8.116197 6.918446 6.684855 18 O 3.489095 1.219616 6.840158 6.356844 6.202683 19 O 6.108160 7.458536 1.348317 2.880436 5.827047 20 O 5.160845 7.361218 1.209285 3.340287 7.395686 21 O 8.550519 7.078971 7.017524 6.472499 1.431988 22 H 4.128020 3.988706 4.089554 2.557829 4.086462 23 H 2.575662 2.512147 4.485456 4.270427 5.219730 24 H 5.014600 3.172492 5.646197 4.935403 2.771247 25 H 2.083573 3.833730 4.249361 2.702279 6.592640 26 H 3.413690 2.071215 6.013737 4.480641 5.403631 27 H 6.462507 5.926828 4.368512 4.038737 2.140247 28 H 5.128993 4.831025 3.826199 4.415782 3.445200 29 H 2.762627 5.599505 2.820437 2.711309 7.611095 30 H 2.653089 4.891383 2.706283 3.376293 6.736478 31 H 0.969455 4.235087 5.140337 4.482029 8.285086 32 H 4.295208 6.275512 2.742129 0.970472 6.912819 33 H 7.456389 5.451241 7.017683 6.515847 1.101325 34 H 7.734035 6.352959 6.235098 6.295502 1.096853 35 H 7.327217 6.121059 6.262705 5.065857 2.424920 36 H 5.378714 2.145882 8.748249 7.656354 6.533170 37 H 4.501840 2.142591 8.683591 7.530186 7.735255 38 H 4.712421 2.213625 8.171364 6.682125 6.671626 39 H 6.818147 8.317272 1.864734 3.739242 6.558039 40 H 9.343453 7.650195 7.895085 7.430301 1.968810 16 17 18 19 20 16 O 0.000000 17 C 5.809084 0.000000 18 O 5.891199 2.410736 0.000000 19 O 5.345483 8.765283 7.582975 0.000000 20 O 6.823158 8.756943 7.308829 2.258536 0.000000 21 O 2.636322 7.687385 7.481672 6.327937 8.158555 22 H 2.383009 4.908654 4.671959 4.322905 5.127945 23 H 4.758038 4.022173 2.360919 5.243174 5.011011 24 H 2.569384 4.068587 3.546897 5.771947 6.590414 25 H 4.982952 4.756005 4.459421 5.148153 4.802320 26 H 3.905628 2.556143 3.175502 6.575262 6.803604 27 H 2.083665 6.924162 6.260328 3.791426 5.516400 28 H 3.994395 6.188137 4.657527 3.877679 4.604555 29 H 6.443595 6.818421 5.756368 4.096133 2.783960 30 H 6.086281 6.317779 4.742592 3.917711 2.724162 31 H 7.052021 5.205073 4.406132 6.353736 5.177330 32 H 5.297534 7.290982 6.780840 3.404731 3.370116 33 H 2.731275 6.042525 5.726186 6.681882 8.063482 34 H 3.359934 7.250761 6.424154 5.696438 7.229703 35 H 0.972265 6.628525 6.799558 5.773405 7.457169 36 H 5.967918 1.094716 2.716466 9.300175 9.430941 37 H 6.844568 1.094392 2.724157 9.450322 9.212004 38 H 5.461803 1.094515 3.319744 8.759929 8.891157 39 H 6.255604 9.662548 8.361968 0.981328 2.282377 40 H 3.504942 8.181495 8.001166 7.183824 9.013345 21 22 23 24 25 21 O 0.000000 22 H 4.784346 0.000000 23 H 6.465544 3.076926 0.000000 24 H 3.961720 2.586309 2.852023 0.000000 25 H 7.411907 2.641435 3.051658 4.470570 0.000000 26 H 6.263459 2.504077 2.959016 2.907491 2.666952 27 H 2.656162 2.869130 4.574586 3.054302 5.312473 28 H 4.676694 3.416967 2.833120 2.796555 4.881682 29 H 8.481779 4.158054 3.815304 5.901162 2.506452 30 H 7.804114 4.002727 2.641944 5.010120 3.066247 31 H 9.307289 4.727540 3.492085 5.901607 2.321506 32 H 7.424453 3.332617 4.765541 5.748039 2.705881 33 H 2.095063 4.348117 5.171263 2.472537 6.727727 34 H 2.112497 4.677560 5.343730 3.272544 7.047398 35 H 2.092500 3.284031 5.702991 3.390261 5.874495 36 H 7.537058 5.457295 4.542983 4.112450 5.685933 37 H 8.766191 5.745343 4.553888 5.069271 5.137391 38 H 7.513334 4.651832 4.471516 4.189081 4.580551 39 H 7.023466 5.300316 6.012651 6.650298 5.992592 40 H 0.967671 5.679223 7.165407 4.569217 8.290162 26 27 28 29 30 26 H 0.000000 27 H 4.998466 0.000000 28 H 4.799683 2.693402 0.000000 29 H 4.969006 5.951016 5.005474 0.000000 30 H 4.780482 5.325533 3.689033 1.757211 0.000000 31 H 4.124045 7.124772 5.890880 2.546527 2.939579 32 H 4.902475 5.008690 5.236082 2.362439 3.512722 33 H 5.136102 3.046182 3.856141 7.985780 7.056018 34 H 6.066652 2.423341 3.128630 7.756503 6.704996 35 H 4.806869 2.377513 4.667845 7.271014 6.951458 36 H 3.315191 7.107827 6.384628 7.688660 7.025174 37 H 3.332278 7.893697 6.970982 7.089413 6.653510 38 H 2.222177 6.830334 6.504827 6.878509 6.611846 39 H 7.519875 4.584522 4.532598 4.639010 4.453478 40 H 6.981315 3.554203 5.330767 9.381269 8.623407 31 32 33 34 35 31 H 0.000000 32 H 4.226548 0.000000 33 H 8.325110 7.445042 0.000000 34 H 8.554939 7.257042 1.786254 0.000000 35 H 7.990756 5.945496 2.848934 3.417528 0.000000 36 H 6.187380 8.118258 5.749311 7.077068 6.711412 37 H 5.147526 7.792913 7.102288 8.256720 7.682653 38 H 5.380752 7.031828 6.070850 7.372688 6.231676 39 H 7.004513 4.123530 7.451519 6.314043 6.629726 40 H 10.133396 8.384772 2.322900 2.409905 2.934717 36 37 38 39 40 36 H 0.000000 37 H 1.761723 0.000000 38 H 1.783104 1.782440 0.000000 39 H 10.191669 10.320887 9.695624 0.000000 40 H 7.912731 9.265259 8.043060 7.834573 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122657 0.165276 0.260329 2 6 0 -0.632456 -1.255371 -0.051126 3 8 0 1.243039 0.336478 -0.183984 4 6 0 -0.907100 1.265250 -0.477327 5 6 0 0.347523 -2.302758 0.500331 6 7 0 -1.969051 -1.425051 0.495620 7 6 0 2.173169 -0.575133 0.320966 8 6 0 -0.629208 2.640829 0.144012 9 8 0 -0.640986 1.243993 -1.872715 10 6 0 1.765507 -2.013177 -0.005972 11 8 0 -0.112150 -3.576023 0.077155 12 6 0 -3.013702 -1.936682 -0.244069 13 6 0 3.526451 -0.208835 -0.344221 14 8 0 2.271473 -0.348239 1.722980 15 6 0 -1.384540 3.759125 -0.558496 16 8 0 -1.044486 2.559796 1.505539 17 6 0 -4.303060 -2.152637 0.546307 18 8 0 -2.930953 -2.183310 -1.435618 19 8 0 3.794918 1.108387 -0.240248 20 8 0 4.261087 -1.007539 -0.877842 21 8 0 -1.245221 4.896138 0.300795 22 1 0 -0.157873 0.354140 1.339012 23 1 0 -0.729014 -1.387366 -1.132512 24 1 0 -1.975563 1.058885 -0.360497 25 1 0 0.333718 -2.227801 1.601877 26 1 0 -2.121363 -1.194281 1.471304 27 1 0 0.449162 2.862057 0.084513 28 1 0 0.318768 1.111893 -1.958607 29 1 0 2.490805 -2.717516 0.423127 30 1 0 1.798980 -2.153761 -1.090593 31 1 0 0.459231 -4.252141 0.472416 32 1 0 2.736235 -1.098730 2.126188 33 1 0 -2.442233 3.468712 -0.657800 34 1 0 -0.972240 3.933698 -1.559805 35 1 0 -1.047423 3.477615 1.826319 36 1 0 -5.104408 -1.574043 0.075698 37 1 0 -4.581399 -3.208557 0.473813 38 1 0 -4.233114 -1.873551 1.602329 39 1 0 4.664971 1.229873 -0.677574 40 1 0 -1.797231 5.613458 -0.041440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2891678 0.2733585 0.1617855 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.6864377967 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.33678840 A.U. after 13 cycles Convg = 0.3776D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004381076 RMS 0.000997638 Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.21D-01 RLast= 7.53D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00230 0.00238 0.00429 0.00485 0.00498 Eigenvalues --- 0.00838 0.01155 0.01279 0.01324 0.01334 Eigenvalues --- 0.01363 0.01374 0.01513 0.01562 0.02131 Eigenvalues --- 0.02206 0.02439 0.02667 0.02837 0.03050 Eigenvalues --- 0.03991 0.04043 0.04164 0.04243 0.04279 Eigenvalues --- 0.04594 0.04789 0.04813 0.05043 0.05093 Eigenvalues --- 0.05599 0.05721 0.05829 0.06030 0.06113 Eigenvalues --- 0.06722 0.07033 0.07099 0.07281 0.07375 Eigenvalues --- 0.07950 0.07966 0.08113 0.09054 0.10880 Eigenvalues --- 0.11184 0.11437 0.13383 0.14239 0.14914 Eigenvalues --- 0.15887 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16012 0.16017 0.16462 Eigenvalues --- 0.16665 0.17027 0.17293 0.18296 0.19011 Eigenvalues --- 0.19616 0.19703 0.21030 0.21886 0.22907 Eigenvalues --- 0.24950 0.25000 0.25013 0.25159 0.26479 Eigenvalues --- 0.26599 0.26776 0.26997 0.27015 0.27904 Eigenvalues --- 0.29214 0.34076 0.34195 0.34283 0.34331 Eigenvalues --- 0.34384 0.34397 0.34473 0.34531 0.34573 Eigenvalues --- 0.34576 0.34651 0.34676 0.36016 0.37263 Eigenvalues --- 0.37786 0.39712 0.41032 0.41261 0.41412 Eigenvalues --- 0.41454 0.41967 0.45626 0.51265 0.51335 Eigenvalues --- 0.51412 0.51517 0.51844 0.62694 0.66570 Eigenvalues --- 0.72948 0.85165 0.93820 1.006411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.928 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04053782 RMS(Int)= 0.00070360 Iteration 2 RMS(Cart)= 0.00140911 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91235 0.00137 0.00000 0.00418 0.00418 2.91653 R2 2.73315 0.00071 0.00000 -0.00029 -0.00029 2.73287 R3 2.90885 -0.00170 0.00000 -0.00441 -0.00441 2.90443 R4 2.07049 -0.00068 0.00000 -0.00063 -0.00063 2.06987 R5 2.90396 0.00074 0.00000 0.00283 0.00283 2.90680 R6 2.74772 -0.00125 0.00000 -0.00211 -0.00211 2.74561 R7 2.06676 0.00019 0.00000 0.00075 0.00075 2.06751 R8 2.63964 0.00108 0.00000 0.00183 0.00183 2.64147 R9 2.90028 0.00043 0.00000 0.00083 0.00083 2.90111 R10 2.68472 -0.00139 0.00000 -0.00182 -0.00182 2.68290 R11 2.06824 0.00014 0.00000 -0.00005 -0.00005 2.06819 R12 2.89744 0.00070 0.00000 0.00188 0.00188 2.89932 R13 2.68020 0.00020 0.00000 0.00064 0.00064 2.68084 R14 2.08660 -0.00039 0.00000 -0.00080 -0.00080 2.08580 R15 2.60495 -0.00232 0.00000 -0.00280 -0.00280 2.60215 R16 1.91638 -0.00302 0.00000 -0.00350 -0.00350 1.91289 R17 2.89137 0.00077 0.00000 0.00136 0.00136 2.89273 R18 2.93244 -0.00224 0.00000 -0.00558 -0.00558 2.92686 R19 2.69031 0.00037 0.00000 0.00094 0.00094 2.69126 R20 2.87501 0.00432 0.00000 0.00855 0.00855 2.88356 R21 2.69429 -0.00102 0.00000 -0.00113 -0.00113 2.69316 R22 2.08330 -0.00023 0.00000 -0.00010 -0.00010 2.08321 R23 1.83795 0.00034 0.00000 0.00034 0.00034 1.83829 R24 2.07550 -0.00004 0.00000 -0.00015 -0.00015 2.07535 R25 2.06775 0.00002 0.00000 0.00001 0.00001 2.06776 R26 1.83201 0.00051 0.00000 0.00072 0.00072 1.83273 R27 2.88688 -0.00212 0.00000 -0.00413 -0.00413 2.88275 R28 2.30474 0.00084 0.00000 0.00144 0.00144 2.30618 R29 2.54795 -0.00247 0.00000 -0.00402 -0.00402 2.54393 R30 2.28522 0.00198 0.00000 0.00275 0.00275 2.28797 R31 1.83393 0.00023 0.00000 0.00032 0.00032 1.83425 R32 2.70607 -0.00017 0.00000 0.00014 0.00014 2.70621 R33 2.08120 -0.00013 0.00000 -0.00036 -0.00036 2.08084 R34 2.07275 -0.00020 0.00000 -0.00042 -0.00042 2.07234 R35 1.83731 0.00041 0.00000 0.00049 0.00049 1.83781 R36 2.06871 -0.00017 0.00000 -0.00055 -0.00055 2.06817 R37 2.06810 -0.00005 0.00000 0.00005 0.00005 2.06815 R38 2.06833 -0.00003 0.00000 0.00028 0.00028 2.06862 R39 1.85444 -0.00403 0.00000 -0.00476 -0.00476 1.84968 R40 1.82863 0.00040 0.00000 0.00055 0.00055 1.82918 A1 1.93840 -0.00028 0.00000 -0.00009 -0.00009 1.93831 A2 1.97502 0.00121 0.00000 0.00387 0.00387 1.97889 A3 1.92541 -0.00035 0.00000 -0.00051 -0.00052 1.92489 A4 1.82286 -0.00100 0.00000 -0.00677 -0.00677 1.81609 A5 1.88850 0.00092 0.00000 0.00778 0.00777 1.89627 A6 1.90947 -0.00052 0.00000 -0.00431 -0.00431 1.90516 A7 1.92284 0.00024 0.00000 0.00011 0.00011 1.92294 A8 1.91310 0.00077 0.00000 0.00420 0.00421 1.91730 A9 1.91801 -0.00039 0.00000 -0.00347 -0.00348 1.91453 A10 1.95167 -0.00086 0.00000 -0.00355 -0.00355 1.94812 A11 1.90590 -0.00003 0.00000 -0.00076 -0.00076 1.90513 A12 1.85100 0.00026 0.00000 0.00349 0.00349 1.85449 A13 2.02691 0.00016 0.00000 0.00151 0.00150 2.02841 A14 1.93285 0.00355 0.00000 0.00678 0.00673 1.93959 A15 1.94393 -0.00145 0.00000 -0.00734 -0.00733 1.93660 A16 1.88768 -0.00066 0.00000 0.00204 0.00201 1.88970 A17 1.95749 -0.00231 0.00000 -0.00854 -0.00853 1.94896 A18 1.87816 -0.00043 0.00000 0.00377 0.00375 1.88191 A19 1.85968 0.00127 0.00000 0.00396 0.00398 1.86366 A20 1.92042 -0.00040 0.00000 0.00242 0.00241 1.92283 A21 1.87352 0.00085 0.00000 0.00414 0.00415 1.87768 A22 1.87943 0.00028 0.00000 0.00279 0.00279 1.88222 A23 1.95063 -0.00051 0.00000 -0.00338 -0.00339 1.94724 A24 1.90516 0.00031 0.00000 -0.00027 -0.00029 1.90487 A25 1.93323 -0.00051 0.00000 -0.00537 -0.00538 1.92784 A26 2.13905 0.00199 0.00000 0.00795 0.00795 2.14700 A27 2.06381 -0.00073 0.00000 -0.00251 -0.00251 2.06130 A28 2.07934 -0.00128 0.00000 -0.00562 -0.00562 2.07372 A29 1.93769 -0.00024 0.00000 -0.00141 -0.00141 1.93628 A30 1.84595 0.00043 0.00000 0.00386 0.00387 1.84982 A31 1.87336 0.00052 0.00000 0.00388 0.00388 1.87725 A32 1.94187 0.00018 0.00000 -0.00017 -0.00017 1.94170 A33 1.95910 -0.00034 0.00000 -0.00183 -0.00183 1.95727 A34 1.90108 -0.00050 0.00000 -0.00393 -0.00394 1.89714 A35 1.96273 -0.00162 0.00000 -0.00511 -0.00511 1.95762 A36 1.85764 0.00118 0.00000 0.00321 0.00322 1.86086 A37 1.91253 -0.00035 0.00000 -0.00377 -0.00377 1.90876 A38 1.91572 -0.00015 0.00000 0.00067 0.00067 1.91638 A39 1.88937 0.00092 0.00000 0.00282 0.00280 1.89217 A40 1.92608 0.00001 0.00000 0.00221 0.00221 1.92828 A41 1.84794 -0.00017 0.00000 0.00045 0.00045 1.84839 A42 1.93195 0.00063 0.00000 0.00184 0.00184 1.93379 A43 1.93971 -0.00008 0.00000 0.00036 0.00036 1.94007 A44 1.90853 -0.00042 0.00000 -0.00234 -0.00234 1.90619 A45 1.92123 -0.00019 0.00000 -0.00030 -0.00030 1.92093 A46 1.90118 -0.00010 0.00000 -0.00001 -0.00001 1.90118 A47 1.85946 0.00014 0.00000 0.00035 0.00035 1.85981 A48 1.88960 -0.00042 0.00000 -0.00217 -0.00217 1.88743 A49 1.99814 0.00163 0.00000 0.00503 0.00501 2.00315 A50 2.15063 -0.00032 0.00000 -0.00062 -0.00064 2.14999 A51 2.13429 -0.00130 0.00000 -0.00423 -0.00426 2.13004 A52 1.95109 0.00198 0.00000 0.00505 0.00502 1.95611 A53 2.16885 -0.00077 0.00000 -0.00428 -0.00430 2.16455 A54 2.16315 -0.00123 0.00000 -0.00095 -0.00097 2.16217 A55 1.89545 -0.00040 0.00000 -0.00176 -0.00176 1.89369 A56 1.83201 0.00438 0.00000 0.01241 0.01237 1.84437 A57 1.90140 0.00083 0.00000 0.00831 0.00825 1.90965 A58 1.93040 -0.00104 0.00000 -0.00412 -0.00408 1.92632 A59 1.93576 -0.00106 0.00000 0.00218 0.00204 1.93780 A60 1.96585 -0.00299 0.00000 -0.01539 -0.01537 1.95047 A61 1.89722 0.00006 0.00000 -0.00234 -0.00234 1.89488 A62 1.83620 -0.00041 0.00000 -0.00120 -0.00120 1.83500 A63 1.89726 0.00042 0.00000 0.00149 0.00149 1.89875 A64 1.89313 -0.00003 0.00000 0.00111 0.00111 1.89424 A65 1.99237 -0.00039 0.00000 -0.00161 -0.00161 1.99076 A66 1.87057 0.00014 0.00000 0.00172 0.00172 1.87228 A67 1.90370 -0.00003 0.00000 -0.00058 -0.00058 1.90311 A68 1.90306 -0.00008 0.00000 -0.00190 -0.00190 1.90116 A69 1.83704 0.00236 0.00000 0.01041 0.01041 1.84745 A70 1.89744 -0.00033 0.00000 -0.00237 -0.00237 1.89507 D1 0.91354 0.00031 0.00000 -0.00331 -0.00332 0.91023 D2 3.06826 -0.00009 0.00000 -0.00487 -0.00487 3.06340 D3 -1.18723 0.00044 0.00000 -0.00022 -0.00023 -1.18746 D4 2.95719 -0.00036 0.00000 -0.00943 -0.00944 2.94775 D5 -1.17128 -0.00077 0.00000 -0.01099 -0.01099 -1.18227 D6 0.85641 -0.00023 0.00000 -0.00635 -0.00635 0.85006 D7 -1.18034 -0.00043 0.00000 -0.01266 -0.01266 -1.19300 D8 0.97438 -0.00083 0.00000 -0.01422 -0.01421 0.96017 D9 3.00207 -0.00030 0.00000 -0.00957 -0.00957 2.99250 D10 -0.98015 -0.00009 0.00000 -0.00229 -0.00229 -0.98244 D11 -3.11473 -0.00077 0.00000 -0.00272 -0.00273 -3.11746 D12 1.13555 -0.00010 0.00000 0.00207 0.00209 1.13764 D13 2.87137 0.00062 0.00000 -0.01954 -0.01953 2.85184 D14 -1.22064 -0.00081 0.00000 -0.03108 -0.03108 -1.25172 D15 0.81731 -0.00049 0.00000 -0.02919 -0.02919 0.78812 D16 -1.30140 0.00029 0.00000 -0.02192 -0.02192 -1.32331 D17 0.88977 -0.00114 0.00000 -0.03345 -0.03346 0.85631 D18 2.92772 -0.00081 0.00000 -0.03156 -0.03157 2.89615 D19 0.71691 0.00060 0.00000 -0.01839 -0.01837 0.69854 D20 2.90808 -0.00082 0.00000 -0.02992 -0.02992 2.87816 D21 -1.33716 -0.00050 0.00000 -0.02803 -0.02803 -1.36519 D22 -0.92407 0.00001 0.00000 0.00628 0.00629 -0.91779 D23 -3.05030 0.00034 0.00000 0.00638 0.00638 -3.04392 D24 1.15064 0.00033 0.00000 0.00898 0.00897 1.15962 D25 -3.05616 -0.00054 0.00000 0.00328 0.00328 -3.05289 D26 1.10079 -0.00021 0.00000 0.00337 0.00337 1.10416 D27 -0.98145 -0.00023 0.00000 0.00597 0.00597 -0.97548 D28 1.18398 -0.00033 0.00000 0.00158 0.00158 1.18556 D29 -0.94225 0.00000 0.00000 0.00168 0.00167 -0.94058 D30 -3.02449 -0.00001 0.00000 0.00427 0.00427 -3.02022 D31 2.28597 -0.00018 0.00000 -0.00438 -0.00437 2.28160 D32 -0.90374 -0.00046 0.00000 -0.00887 -0.00886 -0.91261 D33 -1.85956 0.00007 0.00000 -0.00369 -0.00370 -1.86325 D34 1.23392 -0.00020 0.00000 -0.00819 -0.00819 1.22573 D35 0.21630 -0.00027 0.00000 -0.00442 -0.00443 0.21187 D36 -2.97341 -0.00055 0.00000 -0.00892 -0.00892 -2.98234 D37 0.99657 -0.00025 0.00000 0.00221 0.00221 0.99879 D38 3.10506 0.00009 0.00000 0.00360 0.00360 3.10865 D39 -1.15046 -0.00003 0.00000 0.00279 0.00279 -1.14767 D40 3.13968 -0.00090 0.00000 -0.04129 -0.04129 3.09839 D41 -1.04521 -0.00126 0.00000 -0.04136 -0.04137 -1.08658 D42 1.03750 -0.00076 0.00000 -0.03892 -0.03893 0.99857 D43 0.95615 0.00002 0.00000 -0.03043 -0.03042 0.92574 D44 3.05444 -0.00034 0.00000 -0.03049 -0.03049 3.02395 D45 -1.14602 0.00016 0.00000 -0.02805 -0.02806 -1.17408 D46 -1.08362 0.00004 0.00000 -0.03277 -0.03275 -1.11638 D47 1.01467 -0.00032 0.00000 -0.03284 -0.03283 0.98184 D48 3.09739 0.00018 0.00000 -0.03040 -0.03039 3.06699 D49 -0.74670 -0.00133 0.00000 -0.01992 -0.01995 -0.76665 D50 1.43072 0.00049 0.00000 -0.02308 -0.02305 1.40767 D51 -2.80163 -0.00052 0.00000 -0.02077 -0.02076 -2.82240 D52 0.94467 -0.00012 0.00000 -0.00480 -0.00481 0.93986 D53 3.08528 0.00002 0.00000 -0.00364 -0.00364 3.08164 D54 -1.14995 -0.00012 0.00000 -0.00444 -0.00444 -1.15440 D55 3.02438 0.00035 0.00000 -0.00017 -0.00018 3.02420 D56 -1.11820 0.00049 0.00000 0.00099 0.00098 -1.11721 D57 0.92976 0.00035 0.00000 0.00018 0.00018 0.92994 D58 -1.11421 -0.00042 0.00000 -0.00945 -0.00945 -1.12366 D59 1.02640 -0.00028 0.00000 -0.00829 -0.00828 1.01812 D60 3.07435 -0.00042 0.00000 -0.00909 -0.00909 3.06526 D61 -3.06945 -0.00029 0.00000 -0.00191 -0.00191 -3.07136 D62 1.10649 -0.00005 0.00000 -0.00556 -0.00554 1.10095 D63 -1.02205 0.00027 0.00000 0.00094 0.00092 -1.02113 D64 3.05003 0.00051 0.00000 0.01381 0.01381 3.06384 D65 -0.10777 0.00083 0.00000 0.02673 0.02674 -0.08103 D66 -0.04303 0.00077 0.00000 0.01826 0.01825 -0.02479 D67 3.08235 0.00110 0.00000 0.03117 0.03118 3.11353 D68 -0.96121 0.00026 0.00000 0.00242 0.00241 -0.95879 D69 -3.11254 0.00006 0.00000 0.00090 0.00090 -3.11164 D70 1.13780 0.00007 0.00000 0.00066 0.00065 1.13845 D71 -3.01209 -0.00023 0.00000 -0.00139 -0.00139 -3.01349 D72 1.11976 -0.00043 0.00000 -0.00291 -0.00291 1.11685 D73 -0.91308 -0.00042 0.00000 -0.00315 -0.00316 -0.91624 D74 1.13561 0.00053 0.00000 0.00514 0.00514 1.14075 D75 -1.01572 0.00033 0.00000 0.00363 0.00363 -1.01209 D76 -3.04857 0.00033 0.00000 0.00338 0.00338 -3.04518 D77 0.86746 0.00054 0.00000 -0.00723 -0.00724 0.86023 D78 -2.28852 -0.00088 0.00000 -0.02040 -0.02040 -2.30892 D79 2.97323 0.00060 0.00000 -0.00664 -0.00665 2.96658 D80 -0.18275 -0.00081 0.00000 -0.01981 -0.01981 -0.20256 D81 -1.14129 -0.00005 0.00000 -0.01184 -0.01184 -1.15313 D82 1.98591 -0.00147 0.00000 -0.02501 -0.02501 1.96091 D83 2.90137 -0.00031 0.00000 -0.00301 -0.00301 2.89837 D84 0.76759 -0.00015 0.00000 -0.00274 -0.00273 0.76486 D85 -1.39086 0.00021 0.00000 0.00155 0.00155 -1.38931 D86 2.93349 0.00208 0.00000 0.09201 0.09205 3.02554 D87 0.85936 0.00054 0.00000 0.07867 0.07863 0.93800 D88 -1.22491 0.00058 0.00000 0.07884 0.07884 -1.14607 D89 0.86909 0.00172 0.00000 0.09077 0.09081 0.95990 D90 -1.20503 0.00018 0.00000 0.07742 0.07739 -1.12765 D91 2.99388 0.00022 0.00000 0.07759 0.07759 3.07148 D92 -1.23422 0.00123 0.00000 0.08596 0.08599 -1.14822 D93 2.97484 -0.00030 0.00000 0.07262 0.07257 3.04742 D94 0.89057 -0.00026 0.00000 0.07278 0.07278 0.96335 D95 -2.92992 0.00119 0.00000 0.01662 0.01662 -2.91330 D96 -0.80152 -0.00013 0.00000 0.01279 0.01279 -0.78873 D97 1.27940 0.00092 0.00000 0.01805 0.01805 1.29745 D98 2.12868 0.00011 0.00000 0.00759 0.00758 2.13626 D99 -2.12613 0.00049 0.00000 0.01103 0.01103 -2.11511 D100 -0.00065 0.00010 0.00000 0.00833 0.00832 0.00767 D101 -0.99687 -0.00022 0.00000 -0.00523 -0.00523 -1.00209 D102 1.03150 0.00016 0.00000 -0.00179 -0.00178 1.02972 D103 -3.12620 -0.00023 0.00000 -0.00449 -0.00449 -3.13069 D104 3.13065 -0.00097 0.00000 -0.01123 -0.01125 3.11940 D105 0.00339 0.00043 0.00000 0.00192 0.00193 0.00532 D106 -3.02272 -0.00091 0.00000 -0.00328 -0.00332 -3.02604 D107 -0.97185 0.00204 0.00000 0.01471 0.01471 -0.95715 D108 1.15899 -0.00079 0.00000 0.00231 0.00235 1.16134 Item Value Threshold Converged? Maximum Force 0.004381 0.002500 NO RMS Force 0.000998 0.001667 YES Maximum Displacement 0.245805 0.010000 NO RMS Displacement 0.040532 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543360 0.000000 3 O 1.446171 2.465210 0.000000 4 C 1.536959 2.574290 2.352272 0.000000 5 C 2.526997 1.538210 2.870752 3.908371 0.000000 6 N 2.452752 1.452914 3.728461 3.066315 2.474644 7 C 2.414845 2.915042 1.397806 3.670479 2.522899 8 C 2.533822 3.905244 2.999282 1.535201 5.058924 9 O 2.436987 3.106030 2.651256 1.419729 4.380962 10 C 2.897448 2.519430 2.413830 4.253729 1.534255 11 O 3.751323 2.386844 4.149213 4.943711 1.418637 12 C 3.614674 2.487404 4.831912 3.855086 3.464469 13 C 3.718771 4.301938 2.354836 4.667414 3.898858 14 O 2.857116 3.527264 2.276654 4.188643 3.007318 15 C 3.898992 5.101535 4.320073 2.540224 6.398397 16 O 2.886482 4.158389 3.669186 2.374753 5.195312 17 C 4.789142 3.827719 6.124384 4.935879 4.658429 18 O 4.048240 2.844851 5.048694 4.138913 3.807768 19 O 4.063677 5.026681 2.669752 4.703631 4.908128 20 O 4.684090 4.976330 3.383160 5.662783 4.343410 21 O 4.889747 6.227365 5.209397 3.745237 7.411080 22 H 1.095327 2.180372 2.074646 2.160302 2.840150 23 H 2.171882 1.094080 2.784895 2.737493 2.160460 24 H 2.148208 2.687652 3.294733 1.094439 4.174807 25 H 2.790667 2.150539 3.262215 4.259377 1.103755 26 H 2.709323 2.126320 4.051836 3.385918 2.865447 27 H 2.747371 4.252215 2.663594 2.166651 5.170889 28 H 2.449706 3.219645 2.107119 1.928442 4.225693 29 H 3.896407 3.484645 3.354794 5.309584 2.185491 30 H 3.303505 2.797344 2.707946 4.401068 2.157858 31 H 4.463669 3.235927 4.697979 5.766413 1.951899 32 H 3.644235 4.017559 3.105401 5.062834 3.132599 33 H 4.179755 5.143430 4.884123 2.731259 6.562563 34 H 4.229240 5.368829 4.389097 2.838625 6.651422 35 H 3.811784 5.126144 4.437960 3.197267 6.133808 36 H 5.281466 4.486610 6.635945 5.109825 5.520871 37 H 5.596715 4.439703 6.853305 5.878795 5.015742 38 H 4.776653 4.011201 6.166676 5.027301 4.738544 39 H 4.998797 5.892929 3.577207 5.572574 5.705481 40 H 5.731124 6.998875 6.075558 4.472209 8.251266 6 7 8 9 10 6 N 0.000000 7 C 4.234222 0.000000 8 C 4.299893 4.280682 0.000000 9 O 3.843909 3.972823 2.445798 0.000000 10 C 3.814034 1.530765 5.246391 4.442911 0.000000 11 O 2.875772 3.780824 6.247787 5.238760 2.442689 12 C 1.376998 5.399219 5.176968 4.343264 4.793406 13 C 5.692105 1.548828 5.077769 4.629322 2.541810 14 O 4.546999 1.424153 4.466860 4.866374 2.452525 15 C 5.347719 5.667306 1.525915 2.905028 6.593448 16 O 4.209953 4.714773 1.425160 3.642886 5.630502 17 C 2.446133 6.673752 6.042580 5.599919 6.103020 18 O 2.285834 5.645126 5.591749 4.217739 4.920695 19 O 6.343694 2.403833 4.717021 4.676592 3.729201 20 O 6.396688 2.441937 6.209529 5.461241 2.823439 21 O 6.435943 6.448282 2.357968 4.252506 7.550217 22 H 2.674480 2.717405 2.617931 3.355223 3.342180 23 H 2.048861 3.349154 4.229861 2.752229 2.812518 24 H 2.641643 4.506747 2.140864 2.027459 4.847306 25 H 2.674518 2.792293 5.185686 5.012167 2.163970 26 H 1.012256 4.486239 4.333721 4.431436 4.230750 27 H 4.927571 3.845639 1.102385 2.764458 5.046961 28 H 4.253633 3.355699 2.748428 0.972784 3.957984 29 H 4.642605 2.168564 6.216485 5.529154 1.098226 30 H 4.154632 2.151114 5.526646 4.241133 1.094214 31 H 3.729857 4.055916 6.993182 6.081307 2.629452 32 H 4.990710 1.961535 5.419409 5.707916 2.511270 33 H 5.117605 6.241798 2.158229 3.139276 6.977809 34 H 5.802285 5.757748 2.167015 2.644677 6.671164 35 H 5.159692 5.465869 1.923737 4.328393 6.494799 36 H 3.170464 7.354437 6.138925 5.682795 6.891141 37 H 3.160317 7.256468 7.059091 6.446827 6.485234 38 H 2.561108 6.662351 5.937363 5.928222 6.219362 39 H 7.248519 3.235698 5.561537 5.393307 4.403424 40 H 7.135245 7.350240 3.211318 4.829040 8.416681 11 12 13 14 15 11 O 0.000000 12 C 3.358684 0.000000 13 C 4.971990 6.773344 0.000000 14 O 4.339745 5.863750 2.416884 0.000000 15 C 7.480215 5.954308 6.299751 5.958577 0.000000 16 O 6.399372 5.184492 5.729908 4.498890 2.415127 17 C 4.468851 1.525485 8.120586 6.920890 6.707574 18 O 3.486327 1.220376 6.856361 6.366891 6.231725 19 O 6.106345 7.467171 1.346189 2.884036 5.807549 20 O 5.153767 7.375194 1.210742 3.324704 7.385978 21 O 8.590494 7.143761 6.985645 6.495387 1.432063 22 H 4.138101 3.984673 4.096464 2.572101 4.094904 23 H 2.580482 2.522338 4.489239 4.274846 5.214009 24 H 5.014820 3.176690 5.637970 4.945526 2.787889 25 H 2.079748 3.830706 4.251822 2.712642 6.613051 26 H 3.409080 2.065055 6.009901 4.479016 5.446561 27 H 6.456909 5.922795 4.377620 4.013960 2.146244 28 H 5.164065 4.901583 3.781093 4.378213 3.395638 29 H 2.760149 5.605666 2.817303 2.708519 7.605842 30 H 2.648538 4.902874 2.706319 3.376093 6.724674 31 H 0.969837 4.246061 5.130702 4.479824 8.291207 32 H 4.294621 6.277863 2.734797 0.970642 6.918893 33 H 7.511298 5.514928 7.034225 6.551934 1.101132 34 H 7.684674 6.328523 6.178469 6.263291 1.096633 35 H 7.360345 6.091625 6.347163 5.158682 2.421848 36 H 5.393115 2.144853 8.753042 7.660539 6.559219 37 H 4.520061 2.141521 8.689825 7.530401 7.758423 38 H 4.736121 2.210685 8.171340 6.681922 6.691032 39 H 6.818822 8.331073 1.868179 3.736555 6.537154 40 H 9.380026 7.719495 7.850223 7.449983 1.967506 16 17 18 19 20 16 O 0.000000 17 C 5.760141 0.000000 18 O 5.878812 2.406619 0.000000 19 O 5.431345 8.769842 7.600542 0.000000 20 O 6.898756 8.766665 7.332300 2.257311 0.000000 21 O 2.704999 7.765799 7.542077 6.283589 8.129371 22 H 2.422881 4.899629 4.676548 4.333993 5.135260 23 H 4.765675 4.030002 2.375360 5.244566 5.023684 24 H 2.560912 4.076318 3.551470 5.766786 6.587635 25 H 5.033998 4.755596 4.452721 5.157333 4.795618 26 H 3.910584 2.553315 3.171142 6.578695 6.797679 27 H 2.084668 6.904144 6.283606 3.807171 5.537660 28 H 3.990956 6.249266 4.755140 3.807883 4.585878 29 H 6.502978 6.825844 5.761523 4.094272 2.770387 30 H 6.134617 6.329139 4.755671 3.914517 2.728725 31 H 7.088255 5.225520 4.403545 6.346328 5.159904 32 H 5.379779 7.292610 6.785406 3.407589 3.345857 33 H 2.705840 6.102702 5.797853 6.689610 8.090334 34 H 3.364402 7.232709 6.405485 5.646863 7.180400 35 H 0.972525 6.574667 6.783716 5.872487 7.542643 36 H 5.908773 1.094426 2.714253 9.305370 9.442387 37 H 6.799166 1.094417 2.719467 9.456255 9.223630 38 H 5.405406 1.094664 3.316270 8.759938 8.895006 39 H 6.339160 9.671054 8.387044 0.978808 2.289417 40 H 3.561868 8.271952 8.061412 7.125640 8.969574 21 22 23 24 25 21 O 0.000000 22 H 4.831409 0.000000 23 H 6.479655 3.076082 0.000000 24 H 4.017454 2.593659 2.830487 0.000000 25 H 7.472174 2.658574 3.053670 4.484040 0.000000 26 H 6.362879 2.504795 2.958403 2.942772 2.655833 27 H 2.631452 2.828429 4.580359 3.054001 5.295850 28 H 4.597065 3.400746 2.886329 2.800691 4.894013 29 H 8.490075 4.166967 3.820344 5.896539 2.504162 30 H 7.796181 4.010286 2.647786 4.996753 3.065027 31 H 9.345015 4.736649 3.496215 5.902328 2.315150 32 H 7.451412 3.346969 4.767970 5.757341 2.712902 33 H 2.096414 4.385638 5.210369 2.529986 6.786956 34 H 2.101782 4.649388 5.283445 3.239644 7.017882 35 H 2.167369 3.323470 5.709489 3.380830 5.930490 36 H 7.618573 5.449473 4.548101 4.120474 5.687015 37 H 8.843230 5.735800 4.566157 5.076266 5.131222 38 H 7.596884 4.638194 4.477357 4.198914 4.583990 39 H 6.965747 5.310029 6.020886 6.646840 6.000051 40 H 0.967960 5.726142 7.172118 4.622968 8.350657 26 27 28 29 30 26 H 0.000000 27 H 4.979877 0.000000 28 H 4.836463 2.677250 0.000000 29 H 4.958393 5.942961 4.999868 0.000000 30 H 4.775487 5.335805 3.700772 1.757379 0.000000 31 H 4.117935 7.113082 5.915636 2.538358 2.930393 32 H 4.896858 4.984086 5.201767 2.356026 3.508829 33 H 5.218426 3.058373 3.866872 8.022314 7.088286 34 H 6.064273 2.451990 3.030152 7.699874 6.638539 35 H 4.813882 2.384959 4.655150 7.337439 7.003256 36 H 3.321165 7.094486 6.449959 7.694979 7.034635 37 H 3.319634 7.876162 7.040577 7.097382 6.668285 38 H 2.220453 6.792028 6.548007 6.886512 6.622092 39 H 7.523445 4.607448 4.472936 4.638469 4.457092 40 H 7.089649 3.536180 5.242470 9.381669 8.603279 31 32 33 34 35 31 H 0.000000 32 H 4.220859 0.000000 33 H 8.378160 7.483234 0.000000 34 H 8.502827 7.223027 1.784419 0.000000 35 H 8.030753 6.039836 2.792613 3.434531 0.000000 36 H 6.204290 8.121361 5.809456 7.066646 6.644690 37 H 5.168550 7.791387 7.164133 8.237929 7.631761 38 H 5.407823 7.032876 6.124644 7.354266 6.171031 39 H 6.998192 4.119148 7.457325 6.267412 6.726869 40 H 10.168087 8.408930 2.317941 2.396744 2.992459 36 37 38 39 40 36 H 0.000000 37 H 1.762623 0.000000 38 H 1.782620 1.781370 0.000000 39 H 10.201306 10.331632 9.697680 0.000000 40 H 8.008226 9.354159 8.142519 7.760303 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118613 0.167607 0.267053 2 6 0 -0.710817 -1.219739 -0.059324 3 8 0 1.254911 0.263408 -0.175287 4 6 0 -0.826923 1.320133 -0.462483 5 6 0 0.209329 -2.329127 0.477965 6 7 0 -2.052364 -1.324889 0.488540 7 6 0 2.132778 -0.703995 0.322050 8 6 0 -0.495732 2.671881 0.185538 9 8 0 -0.514996 1.312355 -1.847500 10 6 0 1.644335 -2.113758 -0.020345 11 8 0 -0.314831 -3.571525 0.037242 12 6 0 -3.130867 -1.763216 -0.246868 13 6 0 3.505595 -0.411095 -0.332512 14 8 0 2.244395 -0.501079 1.727246 15 6 0 -1.138751 3.839358 -0.557392 16 8 0 -0.992398 2.616662 1.520212 17 6 0 -4.428976 -1.901414 0.542384 18 8 0 -3.066798 -2.020806 -1.438028 19 8 0 3.850623 0.885745 -0.225807 20 8 0 4.201772 -1.254206 -0.852508 21 8 0 -0.877262 4.998081 0.242476 22 1 0 -0.152526 0.350659 1.346444 23 1 0 -0.812918 -1.331417 -1.142890 24 1 0 -1.907290 1.165302 -0.381048 25 1 0 0.196959 -2.274448 1.580296 26 1 0 -2.185870 -1.106987 1.468008 27 1 0 0.596796 2.818968 0.186280 28 1 0 0.443032 1.153343 -1.904107 29 1 0 2.327459 -2.862288 0.402909 30 1 0 1.671987 -2.245023 -1.106304 31 1 0 0.222184 -4.280250 0.424423 32 1 0 2.664304 -1.283589 2.119038 33 1 0 -2.221167 3.661015 -0.652580 34 1 0 -0.710755 3.934342 -1.562579 35 1 0 -0.966378 3.535061 1.839073 36 1 0 -5.195115 -1.276479 0.073069 37 1 0 -4.769154 -2.939333 0.473462 38 1 0 -4.340894 -1.625968 1.598160 39 1 0 4.731201 0.963564 -0.646034 40 1 0 -1.356779 5.748838 -0.136172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2874976 0.2734353 0.1610236 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1941.7271952491 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.33770581 A.U. after 12 cycles Convg = 0.8289D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002047365 RMS 0.000386206 Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.94D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00229 0.00248 0.00460 0.00485 0.00499 Eigenvalues --- 0.00652 0.01156 0.01256 0.01281 0.01334 Eigenvalues --- 0.01365 0.01389 0.01511 0.01553 0.02151 Eigenvalues --- 0.02205 0.02424 0.02628 0.02748 0.03042 Eigenvalues --- 0.03974 0.04041 0.04191 0.04224 0.04317 Eigenvalues --- 0.04566 0.04754 0.04818 0.05051 0.05081 Eigenvalues --- 0.05582 0.05716 0.05834 0.06034 0.06174 Eigenvalues --- 0.06739 0.07064 0.07155 0.07320 0.07383 Eigenvalues --- 0.07967 0.08002 0.08088 0.09063 0.11058 Eigenvalues --- 0.11216 0.11439 0.13434 0.14170 0.14949 Eigenvalues --- 0.15815 0.15958 0.15997 0.16000 0.16000 Eigenvalues --- 0.16005 0.16009 0.16017 0.16073 0.16501 Eigenvalues --- 0.16537 0.16889 0.17282 0.18261 0.19179 Eigenvalues --- 0.19404 0.19712 0.20570 0.21697 0.23511 Eigenvalues --- 0.24637 0.25004 0.25022 0.25106 0.26482 Eigenvalues --- 0.26579 0.26747 0.27001 0.27010 0.28438 Eigenvalues --- 0.30689 0.34076 0.34225 0.34283 0.34322 Eigenvalues --- 0.34384 0.34397 0.34484 0.34530 0.34573 Eigenvalues --- 0.34574 0.34665 0.34676 0.35862 0.37313 Eigenvalues --- 0.37681 0.39455 0.41029 0.41264 0.41370 Eigenvalues --- 0.41443 0.41966 0.45553 0.51267 0.51338 Eigenvalues --- 0.51391 0.51485 0.51839 0.62120 0.65875 Eigenvalues --- 0.72597 0.85171 0.93829 1.008011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.95782 0.00821 0.20357 -0.27242 0.00662 DIIS coeff's: 0.08756 0.00864 Cosine: 0.838 > 0.500 Length: 1.101 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03593189 RMS(Int)= 0.00062386 Iteration 2 RMS(Cart)= 0.00074089 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91653 -0.00007 -0.00047 0.00150 0.00098 2.91751 R2 2.73287 0.00049 0.00206 -0.00022 0.00181 2.73467 R3 2.90443 0.00034 0.00244 -0.00244 0.00001 2.90444 R4 2.06987 -0.00011 -0.00033 -0.00010 -0.00043 2.06944 R5 2.90680 -0.00009 0.00025 0.00090 0.00117 2.90796 R6 2.74561 -0.00115 -0.00116 -0.00101 -0.00217 2.74344 R7 2.06751 -0.00006 -0.00017 0.00068 0.00050 2.06801 R8 2.64147 0.00016 0.00215 -0.00172 0.00041 2.64188 R9 2.90111 0.00043 0.00101 0.00107 0.00208 2.90319 R10 2.68290 -0.00020 0.00013 -0.00210 -0.00196 2.68094 R11 2.06819 0.00013 0.00017 -0.00004 0.00013 2.06832 R12 2.89932 0.00002 0.00003 0.00095 0.00101 2.90033 R13 2.68084 0.00008 0.00003 0.00042 0.00046 2.68129 R14 2.08580 -0.00012 -0.00018 -0.00024 -0.00041 2.08538 R15 2.60215 -0.00151 -0.00191 -0.00011 -0.00202 2.60012 R16 1.91289 -0.00127 -0.00199 -0.00110 -0.00309 1.90980 R17 2.89273 0.00048 0.00183 0.00068 0.00256 2.89529 R18 2.92686 -0.00125 -0.00131 -0.00154 -0.00285 2.92401 R19 2.69126 0.00019 -0.00042 0.00039 -0.00003 2.69123 R20 2.88356 -0.00099 0.00111 -0.00173 -0.00061 2.88295 R21 2.69316 -0.00007 0.00006 -0.00057 -0.00051 2.69265 R22 2.08321 -0.00029 -0.00052 0.00011 -0.00042 2.08279 R23 1.83829 0.00008 0.00039 -0.00008 0.00031 1.83860 R24 2.07535 -0.00007 -0.00022 -0.00020 -0.00042 2.07493 R25 2.06776 0.00003 0.00010 0.00014 0.00023 2.06800 R26 1.83273 0.00011 0.00032 0.00013 0.00045 1.83318 R27 2.88275 -0.00118 -0.00185 -0.00116 -0.00301 2.87974 R28 2.30618 0.00037 -0.00012 0.00120 0.00108 2.30726 R29 2.54393 -0.00150 -0.00129 0.00179 0.00049 2.54442 R30 2.28797 0.00021 -0.00007 0.00109 0.00102 2.28899 R31 1.83425 0.00004 0.00027 -0.00010 0.00017 1.83442 R32 2.70621 -0.00040 -0.00040 0.00016 -0.00023 2.70597 R33 2.08084 -0.00012 -0.00027 -0.00027 -0.00054 2.08030 R34 2.07234 -0.00002 -0.00013 -0.00022 -0.00036 2.07198 R35 1.83781 0.00036 0.00050 0.00084 0.00133 1.83914 R36 2.06817 -0.00008 0.00009 -0.00069 -0.00060 2.06757 R37 2.06815 -0.00009 -0.00020 0.00017 -0.00002 2.06812 R38 2.06862 0.00002 -0.00035 0.00045 0.00011 2.06872 R39 1.84968 -0.00205 -0.00169 -0.00171 -0.00340 1.84627 R40 1.82918 0.00011 0.00046 -0.00004 0.00042 1.82960 A1 1.93831 -0.00026 -0.00079 0.00039 -0.00025 1.93806 A2 1.97889 -0.00029 -0.00064 0.00255 0.00206 1.98095 A3 1.92489 0.00004 -0.00165 -0.00052 -0.00212 1.92277 A4 1.81609 0.00059 0.00487 -0.00327 0.00166 1.81775 A5 1.89627 -0.00000 -0.00121 0.00393 0.00272 1.89899 A6 1.90516 -0.00005 -0.00069 -0.00311 -0.00383 1.90133 A7 1.92294 0.00024 0.00047 0.00146 0.00196 1.92490 A8 1.91730 0.00010 0.00031 0.00428 0.00463 1.92193 A9 1.91453 -0.00012 0.00039 -0.00215 -0.00171 1.91282 A10 1.94812 -0.00029 0.00065 -0.00466 -0.00404 1.94408 A11 1.90513 -0.00002 -0.00111 0.00011 -0.00092 1.90422 A12 1.85449 0.00008 -0.00088 0.00088 -0.00005 1.85443 A13 2.02841 0.00032 0.00054 0.00042 0.00092 2.02933 A14 1.93959 0.00066 0.00194 0.00093 0.00286 1.94244 A15 1.93660 -0.00015 0.00130 -0.00267 -0.00137 1.93522 A16 1.88970 -0.00016 -0.00078 -0.00086 -0.00167 1.88803 A17 1.94896 -0.00039 -0.00155 -0.00237 -0.00388 1.94508 A18 1.88191 -0.00013 -0.00136 0.00277 0.00143 1.88334 A19 1.86366 0.00014 0.00026 0.00248 0.00276 1.86643 A20 1.92283 0.00002 -0.00123 0.00232 0.00111 1.92394 A21 1.87768 0.00009 0.00089 0.00053 0.00137 1.87905 A22 1.88222 0.00005 0.00112 0.00198 0.00308 1.88530 A23 1.94724 -0.00011 0.00001 -0.00222 -0.00216 1.94508 A24 1.90487 0.00005 -0.00008 0.00038 0.00033 1.90520 A25 1.92784 -0.00010 -0.00084 -0.00282 -0.00355 1.92429 A26 2.14700 0.00037 -0.00039 0.00511 0.00467 2.15168 A27 2.06130 -0.00014 -0.00050 -0.00088 -0.00144 2.05986 A28 2.07372 -0.00023 0.00080 -0.00503 -0.00428 2.06944 A29 1.93628 -0.00031 0.00073 -0.00111 -0.00030 1.93598 A30 1.84982 0.00039 0.00062 0.00660 0.00724 1.85706 A31 1.87725 0.00011 0.00021 0.00201 0.00225 1.87949 A32 1.94170 0.00023 0.00041 -0.00098 -0.00053 1.94116 A33 1.95727 0.00000 -0.00140 0.00023 -0.00121 1.95606 A34 1.89714 -0.00041 -0.00060 -0.00642 -0.00705 1.89009 A35 1.95762 -0.00052 -0.00053 -0.00413 -0.00463 1.95299 A36 1.86086 0.00111 0.00166 0.00681 0.00848 1.86933 A37 1.90876 -0.00006 -0.00059 0.00004 -0.00058 1.90818 A38 1.91638 -0.00070 -0.00079 -0.00263 -0.00334 1.91305 A39 1.89217 0.00041 0.00016 0.00254 0.00270 1.89488 A40 1.92828 -0.00024 0.00002 -0.00272 -0.00271 1.92558 A41 1.84839 -0.00047 -0.00066 -0.00114 -0.00180 1.84658 A42 1.93379 0.00016 0.00034 0.00195 0.00229 1.93608 A43 1.94007 -0.00005 -0.00025 0.00168 0.00142 1.94149 A44 1.90619 -0.00014 -0.00013 -0.00268 -0.00280 1.90339 A45 1.92093 0.00001 0.00014 -0.00090 -0.00079 1.92014 A46 1.90118 -0.00004 -0.00015 -0.00028 -0.00042 1.90076 A47 1.85981 0.00006 0.00003 0.00009 0.00013 1.85994 A48 1.88743 -0.00028 -0.00056 -0.00150 -0.00206 1.88537 A49 2.00315 0.00051 0.00122 0.00214 0.00337 2.00652 A50 2.14999 -0.00020 -0.00005 -0.00058 -0.00062 2.14937 A51 2.13004 -0.00031 -0.00123 -0.00155 -0.00276 2.12727 A52 1.95611 0.00092 0.00200 0.00181 0.00373 1.95985 A53 2.16455 -0.00024 -0.00024 -0.00374 -0.00405 2.16050 A54 2.16217 -0.00070 -0.00239 0.00158 -0.00089 2.16128 A55 1.89369 -0.00029 -0.00041 -0.00136 -0.00177 1.89192 A56 1.84437 -0.00061 0.00188 -0.00050 0.00139 1.84576 A57 1.90965 0.00015 0.00134 -0.00024 0.00110 1.91075 A58 1.92632 0.00008 -0.00081 0.00032 -0.00054 1.92577 A59 1.93780 -0.00003 -0.00039 -0.00226 -0.00253 1.93528 A60 1.95047 0.00038 -0.00203 0.00210 0.00011 1.95058 A61 1.89488 0.00001 -0.00009 0.00052 0.00049 1.89537 A62 1.83500 0.00015 -0.00043 -0.00012 -0.00055 1.83444 A63 1.89875 0.00022 0.00179 0.00234 0.00416 1.90290 A64 1.89424 -0.00026 -0.00106 -0.00193 -0.00298 1.89126 A65 1.99076 0.00001 -0.00079 -0.00069 -0.00150 1.98927 A66 1.87228 0.00013 0.00016 0.00167 0.00189 1.87417 A67 1.90311 -0.00011 -0.00014 0.00029 0.00016 1.90327 A68 1.90116 0.00002 0.00003 -0.00153 -0.00153 1.89963 A69 1.84745 0.00068 0.00671 0.00107 0.00777 1.85522 A70 1.89507 -0.00061 -0.00077 -0.00410 -0.00487 1.89020 D1 0.91023 -0.00011 0.00259 -0.00479 -0.00223 0.90800 D2 3.06340 -0.00025 0.00394 -0.00678 -0.00286 3.06053 D3 -1.18746 -0.00016 0.00323 -0.00448 -0.00124 -1.18871 D4 2.94775 0.00028 0.00804 -0.00701 0.00104 2.94879 D5 -1.18227 0.00014 0.00939 -0.00900 0.00041 -1.18186 D6 0.85006 0.00023 0.00868 -0.00670 0.00202 0.85209 D7 -1.19300 0.00003 0.00554 -0.00964 -0.00407 -1.19707 D8 0.96017 -0.00011 0.00689 -0.01163 -0.00470 0.95546 D9 2.99250 -0.00002 0.00618 -0.00933 -0.00309 2.98941 D10 -0.98244 0.00001 0.00192 -0.00244 -0.00051 -0.98295 D11 -3.11746 0.00013 -0.00019 -0.00370 -0.00387 -3.12133 D12 1.13764 -0.00010 -0.00132 -0.00025 -0.00152 1.13611 D13 2.85184 -0.00007 -0.01828 -0.01907 -0.03725 2.81459 D14 -1.25172 -0.00020 -0.01784 -0.02345 -0.04121 -1.29293 D15 0.78812 -0.00020 -0.01726 -0.02246 -0.03963 0.74849 D16 -1.32331 -0.00015 -0.01589 -0.01933 -0.03534 -1.35865 D17 0.85631 -0.00028 -0.01546 -0.02370 -0.03930 0.81701 D18 2.89615 -0.00029 -0.01487 -0.02272 -0.03772 2.85843 D19 0.69854 0.00012 -0.01528 -0.01786 -0.03308 0.66545 D20 2.87816 -0.00001 -0.01484 -0.02223 -0.03705 2.84111 D21 -1.36519 -0.00001 -0.01426 -0.02125 -0.03547 -1.40065 D22 -0.91779 -0.00004 -0.00396 0.00891 0.00502 -0.91277 D23 -3.04392 0.00002 -0.00380 0.00991 0.00613 -3.03779 D24 1.15962 0.00007 -0.00404 0.01188 0.00791 1.16753 D25 -3.05289 -0.00014 -0.00513 0.00563 0.00053 -3.05236 D26 1.10416 -0.00008 -0.00498 0.00662 0.00163 1.10580 D27 -0.97548 -0.00003 -0.00522 0.00859 0.00341 -0.97207 D28 1.18556 -0.00005 -0.00369 0.00724 0.00355 1.18911 D29 -0.94058 0.00001 -0.00354 0.00823 0.00466 -0.93592 D30 -3.02022 0.00006 -0.00378 0.01020 0.00644 -3.01378 D31 2.28160 -0.00030 -0.00164 -0.03578 -0.03740 2.24419 D32 -0.91261 -0.00052 -0.00343 -0.05389 -0.05731 -0.96992 D33 -1.86325 -0.00013 -0.00032 -0.03409 -0.03443 -1.89769 D34 1.22573 -0.00035 -0.00212 -0.05221 -0.05434 1.17139 D35 0.21187 -0.00026 -0.00181 -0.03599 -0.03779 0.17407 D36 -2.98234 -0.00048 -0.00360 -0.05410 -0.05770 -3.04004 D37 0.99879 -0.00012 -0.00406 0.00368 -0.00041 0.99838 D38 3.10865 0.00023 -0.00269 0.00595 0.00326 3.11192 D39 -1.14767 0.00000 -0.00293 0.00276 -0.00020 -1.14787 D40 3.09839 0.00012 -0.01396 0.01400 0.00008 3.09846 D41 -1.08658 -0.00033 -0.01401 0.01276 -0.00127 -1.08785 D42 0.99857 -0.00001 -0.01339 0.01345 0.00005 0.99862 D43 0.92574 0.00011 -0.01595 0.01855 0.00262 0.92835 D44 3.02395 -0.00034 -0.01601 0.01732 0.00127 3.02522 D45 -1.17408 -0.00002 -0.01539 0.01800 0.00260 -1.17149 D46 -1.11638 0.00024 -0.01465 0.01519 0.00058 -1.11580 D47 0.98184 -0.00021 -0.01471 0.01395 -0.00077 0.98107 D48 3.06699 0.00011 -0.01409 0.01464 0.00056 3.06755 D49 -0.76665 -0.00040 0.00289 -0.00842 -0.00554 -0.77219 D50 1.40767 0.00006 0.00524 -0.01096 -0.00570 1.40198 D51 -2.82240 -0.00022 0.00299 -0.00741 -0.00443 -2.82683 D52 0.93986 -0.00006 0.00104 -0.00682 -0.00575 0.93411 D53 3.08164 0.00002 0.00127 -0.00543 -0.00414 3.07750 D54 -1.15440 -0.00002 0.00112 -0.00597 -0.00486 -1.15926 D55 3.02420 -0.00001 0.00133 -0.00605 -0.00469 3.01951 D56 -1.11721 0.00008 0.00156 -0.00466 -0.00308 -1.12029 D57 0.92994 0.00004 0.00140 -0.00521 -0.00380 0.92614 D58 -1.12366 -0.00017 0.00044 -0.01083 -0.01036 -1.13403 D59 1.01812 -0.00009 0.00067 -0.00943 -0.00876 1.00936 D60 3.06526 -0.00013 0.00051 -0.00998 -0.00948 3.05579 D61 -3.07136 -0.00002 0.00025 0.00112 0.00136 -3.06999 D62 1.10095 -0.00004 0.00126 -0.00074 0.00041 1.10136 D63 -1.02113 0.00004 0.00155 0.00225 0.00391 -1.01722 D64 3.06384 0.00036 -0.00115 -0.00032 -0.00148 3.06236 D65 -0.08103 0.00009 -0.00462 0.00118 -0.00343 -0.08446 D66 -0.02479 0.00058 0.00067 0.01779 0.01845 -0.00634 D67 3.11353 0.00030 -0.00280 0.01930 0.01650 3.13003 D68 -0.95879 0.00023 0.00219 0.00127 0.00345 -0.95534 D69 -3.11164 0.00017 0.00218 -0.00158 0.00061 -3.11103 D70 1.13845 0.00013 0.00215 -0.00102 0.00114 1.13960 D71 -3.01349 -0.00021 0.00058 -0.00563 -0.00505 -3.01854 D72 1.11685 -0.00026 0.00058 -0.00848 -0.00789 1.10896 D73 -0.91624 -0.00031 0.00055 -0.00792 -0.00736 -0.92360 D74 1.14075 0.00016 0.00210 0.00322 0.00528 1.14604 D75 -1.01209 0.00011 0.00209 0.00037 0.00245 -1.00965 D76 -3.04518 0.00006 0.00207 0.00093 0.00298 -3.04221 D77 0.86023 0.00007 0.00703 -0.05592 -0.04887 0.81136 D78 -2.30892 -0.00083 -0.01003 -0.06935 -0.07934 -2.38826 D79 2.96658 0.00007 0.00874 -0.05371 -0.04501 2.92157 D80 -0.20256 -0.00083 -0.00832 -0.06714 -0.07548 -0.27805 D81 -1.15313 -0.00007 0.00678 -0.05855 -0.05177 -1.20490 D82 1.96091 -0.00096 -0.01028 -0.07198 -0.08224 1.87867 D83 2.89837 -0.00030 -0.00258 -0.01880 -0.02137 2.87700 D84 0.76486 0.00000 -0.00279 -0.01892 -0.02176 0.74311 D85 -1.38931 0.00000 -0.00206 -0.01327 -0.01530 -1.40461 D86 3.02554 0.00012 0.01796 -0.02051 -0.00256 3.02298 D87 0.93800 0.00041 0.01646 -0.01743 -0.00093 0.93706 D88 -1.14607 0.00025 0.01622 -0.01812 -0.00189 -1.14796 D89 0.95990 -0.00049 0.01668 -0.02470 -0.00805 0.95185 D90 -1.12765 -0.00019 0.01518 -0.02162 -0.00642 -1.13406 D91 3.07148 -0.00035 0.01494 -0.02230 -0.00738 3.06410 D92 -1.14822 -0.00002 0.01699 -0.02136 -0.00440 -1.15262 D93 3.04742 0.00028 0.01549 -0.01828 -0.00277 3.04465 D94 0.96335 0.00012 0.01525 -0.01897 -0.00373 0.95962 D95 -2.91330 0.00034 0.00753 0.01851 0.02606 -2.88723 D96 -0.78873 -0.00002 0.00752 0.01616 0.02369 -0.76504 D97 1.29745 -0.00011 0.00735 0.01593 0.02324 1.32069 D98 2.13626 -0.00010 -0.00130 0.00601 0.00473 2.14099 D99 -2.11511 0.00003 -0.00058 0.00821 0.00759 -2.10751 D100 0.00767 -0.00012 -0.00190 0.00437 0.00248 0.01014 D101 -1.00209 0.00017 0.00210 0.00452 0.00665 -0.99544 D102 1.02972 0.00030 0.00282 0.00672 0.00951 1.03924 D103 -3.13069 0.00015 0.00150 0.00289 0.00440 -3.12629 D104 3.11940 -0.00065 -0.00856 -0.01590 -0.02448 3.09492 D105 0.00532 0.00023 0.00841 -0.00239 0.00606 0.01138 D106 -3.02604 0.00026 -0.00015 0.03037 0.03024 -2.99579 D107 -0.95715 0.00006 0.00236 0.02860 0.03104 -0.92610 D108 1.16134 0.00033 0.00095 0.02913 0.02998 1.19132 Item Value Threshold Converged? Maximum Force 0.002047 0.002500 YES RMS Force 0.000386 0.001667 YES Maximum Displacement 0.185261 0.010000 NO RMS Displacement 0.035906 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543878 0.000000 3 O 1.447127 2.466207 0.000000 4 C 1.536964 2.576467 2.354532 0.000000 5 C 2.529656 1.538829 2.872845 3.911677 0.000000 6 N 2.456225 1.451764 3.731058 3.072871 2.470824 7 C 2.416538 2.917233 1.398023 3.672890 2.526449 8 C 2.537211 3.903689 3.027848 1.536301 5.063431 9 O 2.435004 3.130203 2.631075 1.418690 4.397728 10 C 2.899321 2.521352 2.414894 4.257719 1.534791 11 O 3.754027 2.388741 4.149496 4.947232 1.418879 12 C 3.605591 2.488595 4.826918 3.835911 3.477976 13 C 3.723685 4.306244 2.360147 4.676436 3.900207 14 O 2.861232 3.531150 2.278688 4.191813 3.013073 15 C 3.898542 5.096731 4.339381 2.536905 6.399291 16 O 2.900335 4.152246 3.711562 2.382904 5.199122 17 C 4.786573 3.827915 6.123398 4.929026 4.663370 18 O 4.028512 2.848247 5.036066 4.094237 3.838388 19 O 4.057232 5.018273 2.658225 4.689222 4.908830 20 O 4.706440 5.001515 3.409326 5.703487 4.347894 21 O 4.894230 6.222547 5.244985 3.744264 7.415579 22 H 1.095102 2.179116 2.077271 2.157319 2.843181 23 H 2.171284 1.094346 2.784989 2.739611 2.160526 24 H 2.147023 2.673653 3.291658 1.094507 4.165378 25 H 2.800069 2.153233 3.271356 4.268070 1.103536 26 H 2.734006 2.123093 4.067740 3.429490 2.836111 27 H 2.750929 4.259261 2.701841 2.167022 5.183948 28 H 2.447789 3.256691 2.082630 1.926405 4.255114 29 H 3.897826 3.486616 3.355201 5.312785 2.186818 30 H 3.305681 2.799463 2.709192 4.406791 2.156364 31 H 4.465406 3.236892 4.697318 5.769123 1.950904 32 H 3.638865 4.007415 3.104197 5.059014 3.122301 33 H 4.177204 5.130104 4.895073 2.726961 6.554722 34 H 4.226760 5.372395 4.398954 2.834579 6.657683 35 H 3.829906 5.122106 4.493136 3.201241 6.145119 36 H 5.276017 4.491140 6.634434 5.099600 5.529791 37 H 5.591989 4.434865 6.848826 5.865769 5.020374 38 H 4.782672 4.010273 6.171624 5.039054 4.731542 39 H 5.001117 5.894656 3.578018 5.574059 5.709430 40 H 5.729202 6.984655 6.108442 4.464513 8.247687 6 7 8 9 10 6 N 0.000000 7 C 4.235594 0.000000 8 C 4.286818 4.305008 0.000000 9 O 3.880372 3.958402 2.442660 0.000000 10 C 3.812362 1.532120 5.265015 4.448247 0.000000 11 O 2.873984 3.782590 6.250390 5.264476 2.441547 12 C 1.375926 5.403385 5.134450 4.367821 4.805510 13 C 5.695101 1.547320 5.120395 4.614150 2.541213 14 O 4.550857 1.424138 4.482729 4.849832 2.452656 15 C 5.334397 5.685480 1.525590 2.897008 6.607203 16 O 4.183416 4.754560 1.424891 3.645770 5.653893 17 C 2.446505 6.676850 6.003333 5.634485 6.108196 18 O 2.284990 5.652876 5.530267 4.218917 4.948253 19 O 6.339074 2.405748 4.749876 4.610509 3.726999 20 O 6.414861 2.438441 6.275128 5.501274 2.826927 21 O 6.412932 6.484089 2.358845 4.245640 7.576113 22 H 2.675318 2.720818 2.606357 3.347150 3.344208 23 H 2.048028 3.351258 4.234938 2.786423 2.815659 24 H 2.639657 4.504015 2.142944 2.028646 4.837736 25 H 2.671299 2.801233 5.190547 5.029228 2.164519 26 H 1.010620 4.485363 4.356232 4.491471 4.211143 27 H 4.919403 3.878342 1.102164 2.759158 5.077826 28 H 4.295016 3.340441 2.740933 0.972947 3.976831 29 H 4.640235 2.169015 6.233684 5.532465 1.098003 30 H 4.153331 2.152082 5.552271 4.252186 1.094337 31 H 3.726678 4.056368 6.996059 6.102948 2.626505 32 H 4.977326 1.960402 5.429957 5.690027 2.501457 33 H 5.100105 6.252045 2.158539 3.132143 6.979897 34 H 5.802567 5.767488 2.166193 2.634796 6.685447 35 H 5.128834 5.523596 1.923611 4.324595 6.531913 36 H 3.174407 7.357430 6.087536 5.722971 6.901423 37 H 3.155813 7.259279 7.019646 6.471060 6.488639 38 H 2.561459 6.663423 5.915719 5.974007 6.214562 39 H 7.251474 3.237971 5.608074 5.351570 4.405443 40 H 7.099093 7.384603 3.208535 4.820766 8.438626 11 12 13 14 15 11 O 0.000000 12 C 3.385603 0.000000 13 C 4.970442 6.779278 0.000000 14 O 4.345296 5.870266 2.409515 0.000000 15 C 7.478550 5.904054 6.337611 5.971282 0.000000 16 O 6.395846 5.122388 5.787241 4.539211 2.411812 17 C 4.481662 1.523894 8.124901 6.927028 6.663025 18 O 3.542931 1.220947 6.866193 6.377153 6.152323 19 O 6.100703 7.452476 1.346450 2.906954 5.828545 20 O 5.159793 7.410481 1.211280 3.284020 7.457172 21 O 8.590066 7.080197 7.049735 6.523169 1.431939 22 H 4.142145 3.973693 4.101094 2.579120 4.085199 23 H 2.579919 2.522291 4.495566 4.278289 5.213680 24 H 5.000588 3.134273 5.639277 4.954384 2.784796 25 H 2.077279 3.842693 4.255950 2.725676 6.615963 26 H 3.371401 2.060230 6.011231 4.479942 5.475619 27 H 6.471257 5.893673 4.435427 4.024889 2.147805 28 H 5.207707 4.940770 3.764082 4.350640 3.385023 29 H 2.761054 5.622274 2.812437 2.706641 7.619037 30 H 2.642800 4.914724 2.708909 3.376138 6.744665 31 H 0.970077 4.274330 5.126174 4.483451 8.290239 32 H 4.284398 6.272848 2.733259 0.970733 6.927685 33 H 7.497652 5.452127 7.059677 6.565302 1.100847 34 H 7.692913 6.299465 6.205527 6.263370 1.096444 35 H 7.361271 6.017561 6.428789 5.219777 2.407989 36 H 5.415149 2.146283 8.759974 7.660898 6.501173 37 H 4.530493 2.137912 8.691325 7.542082 7.709762 38 H 4.729479 2.208278 8.173485 6.685483 6.671577 39 H 6.818268 8.328779 1.872360 3.742052 6.577790 40 H 9.369421 7.637385 7.917717 7.476755 1.964295 16 17 18 19 20 16 O 0.000000 17 C 5.695736 0.000000 18 O 5.801593 2.403850 0.000000 19 O 5.498846 8.761484 7.574298 0.000000 20 O 6.961467 8.791389 7.388883 2.257477 0.000000 21 O 2.697958 7.699217 7.454052 6.345858 8.218693 22 H 2.429735 4.894755 4.657555 4.341606 5.140835 23 H 4.762117 4.029164 2.375078 5.226568 5.067532 24 H 2.571908 4.059398 3.468247 5.751711 6.616190 25 H 5.040983 4.759449 4.480274 5.174345 4.783616 26 H 3.921813 2.550727 3.167393 6.590087 6.796608 27 H 2.082352 6.872715 6.244089 3.855852 5.617702 28 H 3.988833 6.291066 4.785827 3.723323 4.634587 29 H 6.526230 6.833257 5.799497 4.099091 2.745656 30 H 6.160689 6.333893 4.783168 3.900208 2.764044 31 H 7.086615 5.239475 4.464925 6.344120 5.151495 32 H 5.409724 7.283603 6.791184 3.446368 3.293636 33 H 2.705792 6.051431 5.695682 6.699263 8.148300 34 H 3.361234 7.210891 6.348045 5.640439 7.253682 35 H 0.973231 6.492336 6.692344 5.970991 7.628208 36 H 5.823537 1.094111 2.712176 9.292565 9.478692 37 H 6.740044 1.094404 2.716598 9.445796 9.243660 38 H 5.359268 1.094720 3.313648 8.761386 8.904549 39 H 6.411348 9.671676 8.378894 0.977006 2.296042 40 H 3.544363 8.183751 7.952178 7.191243 9.067334 21 22 23 24 25 21 O 0.000000 22 H 4.823432 0.000000 23 H 6.481077 3.074360 0.000000 24 H 4.015318 2.603728 2.804179 0.000000 25 H 7.476680 2.669764 3.055071 4.487832 0.000000 26 H 6.379419 2.528711 2.958056 2.996697 2.621917 27 H 2.636902 2.806357 4.600471 3.055151 5.303289 28 H 4.587392 3.383767 2.945401 2.801217 4.915756 29 H 8.516385 4.168645 3.823951 5.888102 2.502780 30 H 7.830107 4.012406 2.651434 4.981684 3.063790 31 H 9.346505 4.739777 3.496013 5.889410 2.309338 32 H 7.476637 3.343613 4.759329 5.754934 2.705511 33 H 2.094310 4.382602 5.194611 2.525369 6.786129 34 H 2.101603 4.635258 5.295114 3.236158 7.023752 35 H 2.150248 3.337010 5.706316 3.382213 5.946143 36 H 7.530661 5.435452 4.558557 4.099596 5.689932 37 H 8.776164 5.734914 4.553066 5.049092 5.139836 38 H 7.553478 4.641632 4.476938 4.214613 4.574635 39 H 7.046354 5.317464 6.019910 6.645055 6.012453 40 H 0.968180 5.712291 7.164048 4.607857 8.346853 26 27 28 29 30 26 H 0.000000 27 H 4.995315 0.000000 28 H 4.889245 2.666158 0.000000 29 H 4.930376 5.971258 5.014216 0.000000 30 H 4.759110 5.379759 3.735645 1.757385 0.000000 31 H 4.073744 7.127022 5.953691 2.537367 2.923353 32 H 4.870399 4.995002 5.178380 2.345508 3.501164 33 H 5.252557 3.059587 3.858171 8.024599 7.091266 34 H 6.101692 2.452100 3.017960 7.712825 6.662080 35 H 4.821314 2.391582 4.650161 7.376940 7.042005 36 H 3.326704 7.052335 6.496744 7.707001 7.049389 37 H 3.307449 7.846554 7.076734 7.106103 6.665960 38 H 2.218455 6.770053 6.592361 6.879145 6.617991 39 H 7.536115 4.670084 4.418381 4.641075 4.455990 40 H 7.094510 3.545760 5.236165 9.404862 8.633761 31 32 33 34 35 31 H 0.000000 32 H 4.209223 0.000000 33 H 8.365864 7.489424 0.000000 34 H 8.510489 7.222466 1.784351 0.000000 35 H 8.035921 6.093213 2.776887 3.422020 0.000000 36 H 6.226516 8.107997 5.743224 7.038122 6.533877 37 H 5.184238 7.789099 7.105495 8.209473 7.555874 38 H 5.398241 7.016165 6.107986 7.353716 6.109015 39 H 6.997414 4.139076 7.485195 6.285919 6.830986 40 H 10.160244 8.432969 2.301392 2.403829 2.961979 36 37 38 39 40 36 H 0.000000 37 H 1.763582 0.000000 38 H 1.782508 1.780433 0.000000 39 H 10.201025 10.329124 9.703434 0.000000 40 H 7.896297 9.263439 8.080231 7.849085 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141431 0.138050 0.257059 2 6 0 -0.415416 -1.347039 -0.063878 3 8 0 1.179581 0.530056 -0.185022 4 6 0 -1.084908 1.107035 -0.473129 5 6 0 0.724788 -2.228634 0.475305 6 7 0 -1.698775 -1.747760 0.483874 7 6 0 2.247817 -0.219082 0.317107 8 6 0 -1.098067 2.487342 0.201258 9 8 0 -0.745338 1.204291 -1.847144 10 6 0 2.080061 -1.704493 -0.018756 11 8 0 0.489100 -3.555814 0.032290 12 6 0 -2.672012 -2.378423 -0.256563 13 6 0 3.529198 0.359897 -0.328684 14 8 0 2.313187 0.008014 1.721501 15 6 0 -1.983858 3.478152 -0.547805 16 8 0 -1.597889 2.303327 1.522859 17 6 0 -3.901755 -2.810715 0.532810 18 8 0 -2.573277 -2.577998 -1.457035 19 8 0 3.562054 1.705107 -0.281144 20 8 0 4.428862 -0.321549 -0.768497 21 8 0 -2.030497 4.652998 0.269514 22 1 0 -0.218739 0.311729 1.335534 23 1 0 -0.489732 -1.480722 -1.147483 24 1 0 -2.099105 0.698523 -0.423445 25 1 0 0.699056 -2.183605 1.577622 26 1 0 -1.857090 -1.609586 1.472407 27 1 0 -0.071771 2.887986 0.232384 28 1 0 0.224038 1.282571 -1.875586 29 1 0 2.909930 -2.282533 0.408794 30 1 0 2.138059 -1.831346 -1.104167 31 1 0 1.168304 -4.127735 0.422977 32 1 0 2.879184 -0.674728 2.116256 33 1 0 -2.989340 3.048362 -0.674890 34 1 0 -1.565870 3.689062 -1.539266 35 1 0 -1.817009 3.197682 1.837967 36 1 0 -4.790125 -2.351480 0.088985 37 1 0 -4.010705 -3.895250 0.434671 38 1 0 -3.860492 -2.554346 1.596288 39 1 0 4.418103 1.972305 -0.668864 40 1 0 -2.688042 5.257425 -0.104219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2895437 0.2709230 0.1606641 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1940.7390447879 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.33799854 A.U. after 13 cycles Convg = 0.8436D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002112040 RMS 0.000307571 Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.47D-01 DXMaxT set to 7.42D-01 Eigenvalues --- 0.00222 0.00233 0.00295 0.00466 0.00483 Eigenvalues --- 0.00519 0.01142 0.01208 0.01287 0.01335 Eigenvalues --- 0.01376 0.01393 0.01509 0.01556 0.02173 Eigenvalues --- 0.02203 0.02582 0.02639 0.03022 0.03070 Eigenvalues --- 0.03964 0.04028 0.04222 0.04316 0.04340 Eigenvalues --- 0.04627 0.04775 0.04822 0.05053 0.05099 Eigenvalues --- 0.05555 0.05715 0.05852 0.06034 0.06228 Eigenvalues --- 0.06776 0.07083 0.07174 0.07299 0.07424 Eigenvalues --- 0.07985 0.08000 0.08105 0.09047 0.11060 Eigenvalues --- 0.11242 0.11446 0.13477 0.14276 0.14944 Eigenvalues --- 0.15838 0.15968 0.15992 0.16000 0.16002 Eigenvalues --- 0.16005 0.16016 0.16044 0.16094 0.16531 Eigenvalues --- 0.16790 0.17134 0.17696 0.18273 0.18966 Eigenvalues --- 0.19710 0.19731 0.21435 0.22439 0.23876 Eigenvalues --- 0.24452 0.25021 0.25043 0.25277 0.26491 Eigenvalues --- 0.26620 0.26884 0.27009 0.27691 0.28432 Eigenvalues --- 0.31405 0.34079 0.34249 0.34286 0.34333 Eigenvalues --- 0.34396 0.34397 0.34475 0.34539 0.34572 Eigenvalues --- 0.34579 0.34667 0.34681 0.35615 0.37278 Eigenvalues --- 0.38170 0.39485 0.41037 0.41268 0.41400 Eigenvalues --- 0.41742 0.42481 0.45400 0.51268 0.51340 Eigenvalues --- 0.51424 0.51569 0.51854 0.62610 0.65199 Eigenvalues --- 0.72457 0.86038 0.93885 1.008531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.42502 0.00265 -0.24192 -0.06509 -0.21777 DIIS coeff's: 0.04692 0.03272 0.01747 Cosine: 0.846 > 0.500 Length: 0.960 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04745163 RMS(Int)= 0.00243944 Iteration 2 RMS(Cart)= 0.00264661 RMS(Int)= 0.00006254 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00006213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91751 -0.00049 0.00134 -0.00101 0.00029 2.91779 R2 2.73467 -0.00053 0.00312 -0.00179 0.00131 2.73599 R3 2.90444 0.00083 0.00113 0.00120 0.00233 2.90677 R4 2.06944 0.00011 -0.00061 0.00010 -0.00050 2.06894 R5 2.90796 -0.00064 0.00176 -0.00208 -0.00031 2.90765 R6 2.74344 -0.00072 -0.00160 -0.00233 -0.00393 2.73950 R7 2.06801 -0.00015 0.00056 -0.00011 0.00045 2.06846 R8 2.64188 -0.00047 0.00181 -0.00308 -0.00128 2.64060 R9 2.90319 -0.00026 0.00211 -0.00058 0.00152 2.90471 R10 2.68094 0.00046 -0.00176 -0.00054 -0.00231 2.67863 R11 2.06832 0.00007 0.00001 0.00034 0.00035 2.06867 R12 2.90033 -0.00021 0.00091 -0.00001 0.00092 2.90125 R13 2.68129 0.00025 0.00044 0.00091 0.00136 2.68265 R14 2.08538 0.00010 -0.00034 0.00018 -0.00015 2.08523 R15 2.60012 -0.00098 -0.00238 -0.00127 -0.00365 2.59647 R16 1.90980 0.00022 -0.00416 0.00038 -0.00378 1.90602 R17 2.89529 -0.00016 0.00284 -0.00043 0.00245 2.89773 R18 2.92401 -0.00111 -0.00143 -0.00445 -0.00588 2.91813 R19 2.69123 0.00038 -0.00078 0.00147 0.00069 2.69192 R20 2.88295 -0.00059 0.00352 -0.00319 0.00034 2.88328 R21 2.69265 -0.00016 -0.00051 -0.00113 -0.00163 2.69102 R22 2.08279 0.00003 -0.00031 0.00015 -0.00016 2.08263 R23 1.83860 -0.00008 0.00060 -0.00027 0.00032 1.83893 R24 2.07493 -0.00009 -0.00053 -0.00039 -0.00092 2.07401 R25 2.06800 0.00008 0.00028 0.00037 0.00065 2.06865 R26 1.83318 -0.00011 0.00064 -0.00019 0.00045 1.83363 R27 2.87974 -0.00046 -0.00290 -0.00169 -0.00459 2.87515 R28 2.30726 0.00024 0.00045 0.00140 0.00185 2.30911 R29 2.54442 -0.00211 0.00072 -0.00039 0.00033 2.54475 R30 2.28899 -0.00040 0.00026 0.00067 0.00093 2.28992 R31 1.83442 -0.00006 0.00038 -0.00025 0.00012 1.83454 R32 2.70597 0.00022 0.00010 0.00071 0.00082 2.70679 R33 2.08030 -0.00002 -0.00057 -0.00017 -0.00074 2.07956 R34 2.07198 0.00003 -0.00051 0.00001 -0.00049 2.07149 R35 1.83914 -0.00019 0.00142 0.00015 0.00157 1.84071 R36 2.06757 -0.00002 -0.00042 -0.00058 -0.00100 2.06657 R37 2.06812 -0.00002 -0.00000 0.00005 0.00005 2.06817 R38 2.06872 0.00008 -0.00034 0.00070 0.00036 2.06908 R39 1.84627 -0.00062 -0.00356 -0.00143 -0.00499 1.84128 R40 1.82960 -0.00004 0.00075 -0.00024 0.00051 1.83011 A1 1.93806 -0.00008 -0.00028 -0.00139 -0.00156 1.93650 A2 1.98095 -0.00071 0.00277 -0.00239 0.00049 1.98144 A3 1.92277 0.00019 -0.00202 0.00024 -0.00175 1.92102 A4 1.81775 0.00064 0.00193 0.00172 0.00367 1.82142 A5 1.89899 -0.00032 0.00125 -0.00005 0.00120 1.90019 A6 1.90133 0.00030 -0.00378 0.00204 -0.00176 1.89957 A7 1.92490 -0.00003 0.00185 0.00143 0.00331 1.92821 A8 1.92193 -0.00019 0.00447 0.00165 0.00617 1.92810 A9 1.91282 0.00008 -0.00065 -0.00094 -0.00156 1.91126 A10 1.94408 0.00022 -0.00324 -0.00169 -0.00499 1.93909 A11 1.90422 -0.00004 -0.00130 -0.00038 -0.00163 1.90259 A12 1.85443 -0.00004 -0.00137 -0.00016 -0.00159 1.85284 A13 2.02933 0.00036 0.00070 0.00086 0.00154 2.03088 A14 1.94244 -0.00042 0.00246 0.00118 0.00361 1.94606 A15 1.93522 0.00042 0.00009 0.00138 0.00147 1.93670 A16 1.88803 0.00016 -0.00250 0.00131 -0.00123 1.88681 A17 1.94508 0.00012 -0.00474 -0.00163 -0.00633 1.93875 A18 1.88334 0.00009 0.00083 0.00163 0.00245 1.88579 A19 1.86643 -0.00038 0.00396 -0.00397 0.00003 1.86646 A20 1.92394 0.00020 -0.00083 0.00275 0.00192 1.92586 A21 1.87905 -0.00034 0.00220 -0.00251 -0.00035 1.87870 A22 1.88530 -0.00006 0.00316 -0.00014 0.00302 1.88832 A23 1.94508 0.00016 -0.00165 -0.00037 -0.00198 1.94310 A24 1.90520 -0.00009 -0.00002 0.00063 0.00062 1.90582 A25 1.92429 0.00013 -0.00280 -0.00037 -0.00310 1.92119 A26 2.15168 -0.00062 0.00371 0.00011 0.00347 2.15515 A27 2.05986 0.00015 -0.00124 -0.00062 -0.00221 2.05765 A28 2.06944 0.00046 -0.00325 -0.00111 -0.00471 2.06474 A29 1.93598 -0.00026 0.00023 -0.00114 -0.00087 1.93511 A30 1.85706 0.00041 0.00547 0.01002 0.01553 1.87258 A31 1.87949 0.00001 0.00273 0.00134 0.00415 1.88364 A32 1.94116 0.00014 -0.00156 0.00097 -0.00066 1.94051 A33 1.95606 0.00022 -0.00096 -0.00053 -0.00160 1.95446 A34 1.89009 -0.00052 -0.00561 -0.01033 -0.01600 1.87409 A35 1.95299 0.00019 -0.00427 -0.00325 -0.00750 1.94549 A36 1.86933 -0.00007 0.00563 0.00536 0.01099 1.88032 A37 1.90818 -0.00004 -0.00236 -0.00088 -0.00327 1.90491 A38 1.91305 -0.00003 -0.00087 -0.00199 -0.00276 1.91029 A39 1.89488 -0.00010 0.00239 0.00113 0.00350 1.89837 A40 1.92558 0.00006 -0.00063 -0.00037 -0.00100 1.92458 A41 1.84658 -0.00014 -0.00024 -0.00236 -0.00260 1.84398 A42 1.93608 -0.00014 0.00193 0.00014 0.00207 1.93815 A43 1.94149 -0.00004 0.00158 0.00053 0.00212 1.94361 A44 1.90339 0.00003 -0.00211 -0.00198 -0.00408 1.89931 A45 1.92014 0.00012 -0.00096 0.00089 -0.00011 1.92003 A46 1.90076 0.00003 -0.00043 -0.00033 -0.00075 1.90001 A47 1.85994 -0.00000 -0.00017 0.00072 0.00057 1.86051 A48 1.88537 0.00004 -0.00130 -0.00092 -0.00221 1.88316 A49 2.00652 -0.00009 0.00326 0.00101 0.00425 2.01078 A50 2.14937 -0.00019 -0.00020 -0.00124 -0.00145 2.14792 A51 2.12727 0.00028 -0.00301 0.00019 -0.00283 2.12444 A52 1.95985 0.00052 0.00409 0.00318 0.00701 1.96685 A53 2.16050 -0.00020 -0.00223 -0.00491 -0.00741 2.15309 A54 2.16128 -0.00031 -0.00232 0.00128 -0.00130 2.15998 A55 1.89192 -0.00016 -0.00084 -0.00236 -0.00320 1.88871 A56 1.84576 -0.00060 0.00628 -0.00346 0.00282 1.84858 A57 1.91075 -0.00014 0.00311 -0.00156 0.00153 1.91229 A58 1.92577 0.00024 -0.00226 0.00152 -0.00078 1.92500 A59 1.93528 0.00022 -0.00129 -0.00058 -0.00181 1.93347 A60 1.95058 0.00026 -0.00501 0.00266 -0.00231 1.94827 A61 1.89537 0.00000 -0.00071 0.00128 0.00062 1.89599 A62 1.83444 -0.00022 -0.00188 -0.00191 -0.00379 1.83066 A63 1.90290 -0.00036 0.00501 -0.00130 0.00374 1.90664 A64 1.89126 0.00014 -0.00324 -0.00024 -0.00349 1.88776 A65 1.98927 0.00031 -0.00253 0.00221 -0.00034 1.98893 A66 1.87417 0.00004 0.00132 0.00117 0.00254 1.87671 A67 1.90327 -0.00006 0.00076 -0.00093 -0.00018 1.90309 A68 1.89963 -0.00008 -0.00114 -0.00093 -0.00211 1.89752 A69 1.85522 -0.00077 0.01068 -0.00500 0.00569 1.86091 A70 1.89020 0.00023 -0.00289 -0.00124 -0.00413 1.88607 D1 0.90800 -0.00021 -0.00071 -0.00288 -0.00363 0.90437 D2 3.06053 -0.00008 -0.00051 -0.00292 -0.00344 3.05710 D3 -1.18871 -0.00019 0.00001 -0.00271 -0.00269 -1.19140 D4 2.94879 0.00008 0.00349 -0.00320 0.00029 2.94908 D5 -1.18186 0.00021 0.00369 -0.00324 0.00048 -1.18138 D6 0.85209 0.00010 0.00421 -0.00303 0.00122 0.85331 D7 -1.19707 0.00011 -0.00090 -0.00206 -0.00296 -1.20003 D8 0.95546 0.00024 -0.00070 -0.00210 -0.00277 0.95270 D9 2.98941 0.00013 -0.00018 -0.00189 -0.00202 2.98739 D10 -0.98295 -0.00008 0.00203 -0.00396 -0.00191 -0.98486 D11 -3.12133 0.00042 -0.00254 -0.00139 -0.00391 -3.12524 D12 1.13611 -0.00010 0.00025 -0.00458 -0.00428 1.13183 D13 2.81459 0.00007 -0.02456 0.02821 0.00373 2.81832 D14 -1.29293 0.00023 -0.02878 0.02797 -0.00076 -1.29369 D15 0.74849 0.00010 -0.02541 0.02472 -0.00062 0.74786 D16 -1.35865 -0.00000 -0.02172 0.02632 0.00451 -1.35414 D17 0.81701 0.00016 -0.02595 0.02607 0.00002 0.81703 D18 2.85843 0.00003 -0.02257 0.02283 0.00015 2.85858 D19 0.66545 0.00009 -0.02114 0.02804 0.00695 0.67240 D20 2.84111 0.00025 -0.02536 0.02780 0.00246 2.84357 D21 -1.40065 0.00012 -0.02198 0.02455 0.00260 -1.39806 D22 -0.91277 0.00001 0.00104 0.00618 0.00727 -0.90550 D23 -3.03779 -0.00009 0.00218 0.00656 0.00876 -3.02904 D24 1.16753 -0.00003 0.00247 0.00845 0.01097 1.17850 D25 -3.05236 0.00012 -0.00375 0.00423 0.00052 -3.05184 D26 1.10580 0.00002 -0.00261 0.00461 0.00201 1.10781 D27 -0.97207 0.00009 -0.00232 0.00650 0.00422 -0.96784 D28 1.18911 0.00007 0.00070 0.00566 0.00636 1.19547 D29 -0.93592 -0.00003 0.00184 0.00604 0.00785 -0.92806 D30 -3.01378 0.00003 0.00213 0.00793 0.01007 -3.00371 D31 2.24419 -0.00015 -0.03224 -0.04174 -0.07395 2.17024 D32 -0.96992 -0.00036 -0.04930 -0.06830 -0.11759 -1.08751 D33 -1.89769 -0.00017 -0.02891 -0.03992 -0.06885 -1.96653 D34 1.17139 -0.00038 -0.04597 -0.06648 -0.11249 1.05890 D35 0.17407 -0.00012 -0.03309 -0.04141 -0.07446 0.09961 D36 -3.04004 -0.00033 -0.05015 -0.06796 -0.11811 3.12504 D37 0.99838 0.00010 -0.00283 0.00505 0.00219 1.00057 D38 3.11192 0.00038 -0.00115 0.01183 0.01068 3.12260 D39 -1.14787 -0.00002 -0.00359 0.00553 0.00196 -1.14591 D40 3.09846 0.00008 -0.00747 -0.00750 -0.01493 3.08354 D41 -1.08785 0.00011 -0.00727 -0.00841 -0.01572 -1.10357 D42 0.99862 0.00012 -0.00610 -0.00624 -0.01236 0.98626 D43 0.92835 -0.00024 -0.00591 -0.00896 -0.01484 0.91352 D44 3.02522 -0.00022 -0.00572 -0.00987 -0.01563 3.00960 D45 -1.17149 -0.00021 -0.00454 -0.00770 -0.01227 -1.18376 D46 -1.11580 0.00009 -0.00864 -0.00421 -0.01279 -1.12858 D47 0.98107 0.00012 -0.00844 -0.00512 -0.01358 0.96750 D48 3.06755 0.00013 -0.00726 -0.00295 -0.01022 3.05733 D49 -0.77219 0.00011 0.00781 -0.00867 -0.00087 -0.77305 D50 1.40198 -0.00003 0.00757 -0.00732 0.00028 1.40226 D51 -2.82683 -0.00008 0.00845 -0.00865 -0.00022 -2.82704 D52 0.93411 0.00005 -0.00206 -0.00607 -0.00811 0.92601 D53 3.07750 0.00008 -0.00084 -0.00445 -0.00528 3.07222 D54 -1.15926 0.00008 -0.00137 -0.00448 -0.00584 -1.16510 D55 3.01951 -0.00015 -0.00094 -0.00764 -0.00856 3.01095 D56 -1.12029 -0.00011 0.00028 -0.00603 -0.00573 -1.12602 D57 0.92614 -0.00012 -0.00024 -0.00605 -0.00629 0.91984 D58 -1.13403 0.00007 -0.00542 -0.00792 -0.01332 -1.14735 D59 1.00936 0.00010 -0.00420 -0.00631 -0.01050 0.99887 D60 3.05579 0.00009 -0.00473 -0.00633 -0.01106 3.04473 D61 -3.06999 0.00008 0.00231 -0.00067 0.00164 -3.06835 D62 1.10136 -0.00004 0.00298 -0.00220 0.00070 1.10206 D63 -1.01722 -0.00012 0.00577 -0.00250 0.00335 -1.01387 D64 3.06236 0.00019 -0.01338 0.00600 -0.00735 3.05501 D65 -0.08446 0.00002 -0.00855 -0.00317 -0.01167 -0.09613 D66 -0.00634 0.00041 0.00374 0.03267 0.03636 0.03002 D67 3.13003 0.00024 0.00856 0.02350 0.03204 -3.12112 D68 -0.95534 0.00015 0.00205 0.00161 0.00366 -0.95168 D69 -3.11103 0.00021 -0.00062 0.00021 -0.00039 -3.11142 D70 1.13960 0.00012 0.00038 -0.00097 -0.00059 1.13901 D71 -3.01854 -0.00029 -0.00400 -0.01081 -0.01481 -3.03335 D72 1.10896 -0.00023 -0.00667 -0.01221 -0.01886 1.09010 D73 -0.92360 -0.00031 -0.00567 -0.01339 -0.01905 -0.94265 D74 1.14604 0.00013 0.00511 0.00217 0.00727 1.15331 D75 -1.00965 0.00019 0.00244 0.00077 0.00321 -1.00644 D76 -3.04221 0.00011 0.00343 -0.00041 0.00302 -3.03919 D77 0.81136 -0.00062 -0.04018 -0.09101 -0.13123 0.68012 D78 -2.38826 -0.00039 -0.05788 -0.09923 -0.15712 -2.54539 D79 2.92157 -0.00059 -0.03721 -0.08553 -0.12280 2.79877 D80 -0.27805 -0.00036 -0.05491 -0.09375 -0.14869 -0.42674 D81 -1.20490 -0.00058 -0.04342 -0.09264 -0.13600 -1.34090 D82 1.87867 -0.00035 -0.06112 -0.10086 -0.16189 1.71678 D83 2.87700 -0.00014 -0.01982 -0.01778 -0.03758 2.83941 D84 0.74311 0.00004 -0.02137 -0.01694 -0.03831 0.70480 D85 -1.40461 0.00008 -0.01485 -0.01060 -0.02546 -1.43008 D86 3.02298 -0.00006 0.01645 0.01653 0.03299 3.05598 D87 0.93706 0.00009 0.01270 0.02000 0.03273 0.96979 D88 -1.14796 0.00002 0.01300 0.01847 0.03149 -1.11647 D89 0.95185 -0.00007 0.01263 0.01319 0.02580 0.97765 D90 -1.13406 0.00008 0.00887 0.01666 0.02553 -1.10853 D91 3.06410 0.00002 0.00918 0.01513 0.02429 3.08839 D92 -1.15262 -0.00006 0.01240 0.01414 0.02653 -1.12609 D93 3.04465 0.00009 0.00865 0.01761 0.02627 3.07092 D94 0.95962 0.00002 0.00896 0.01609 0.02503 0.98465 D95 -2.88723 -0.00011 0.03325 0.01657 0.04985 -2.83739 D96 -0.76504 0.00005 0.03107 0.01474 0.04582 -0.71921 D97 1.32069 -0.00005 0.03318 0.01465 0.04779 1.36848 D98 2.14099 -0.00004 0.00603 0.00419 0.01023 2.15123 D99 -2.10751 -0.00011 0.00865 0.00474 0.01335 -2.09417 D100 0.01014 0.00009 0.00307 0.00484 0.00792 0.01806 D101 -0.99544 0.00012 0.00122 0.01323 0.01448 -0.98096 D102 1.03924 0.00005 0.00384 0.01379 0.01760 1.05683 D103 -3.12629 0.00025 -0.00174 0.01388 0.01217 -3.11412 D104 3.09492 -0.00006 -0.01534 -0.01672 -0.03209 3.06283 D105 0.01138 -0.00029 0.00238 -0.00825 -0.00584 0.00554 D106 -2.99579 0.00031 0.02092 0.03822 0.05915 -2.93664 D107 -0.92610 -0.00009 0.02760 0.03401 0.06168 -0.86442 D108 1.19132 0.00024 0.02264 0.03706 0.05962 1.25094 Item Value Threshold Converged? Maximum Force 0.002112 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.342070 0.010000 NO RMS Displacement 0.047417 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544029 0.000000 3 O 1.447823 2.465575 0.000000 4 C 1.538196 2.578037 2.359422 0.000000 5 C 2.532558 1.538665 2.873452 3.915076 0.000000 6 N 2.459945 1.449682 3.732409 3.079270 2.464786 7 C 2.417719 2.918348 1.397345 3.677007 2.529711 8 C 2.542027 3.908463 3.033960 1.537107 5.071367 9 O 2.436285 3.132995 2.638059 1.417470 4.402304 10 C 2.901620 2.523301 2.414720 4.263118 1.535277 11 O 3.755892 2.388871 4.147161 4.948120 1.419597 12 C 3.581342 2.487387 4.809087 3.786649 3.502681 13 C 3.731963 4.313159 2.370626 4.694620 3.900346 14 O 2.865989 3.534470 2.281889 4.198271 3.019455 15 C 3.897890 5.095096 4.336469 2.531271 6.400255 16 O 2.926381 4.179546 3.735227 2.392499 5.233207 17 C 4.777841 3.825655 6.116044 4.907534 4.671851 18 O 3.977733 2.848467 4.996994 3.986984 3.893477 19 O 4.035110 4.987410 2.625207 4.648737 4.899855 20 O 4.743622 5.049515 3.454656 5.774676 4.360016 21 O 4.903386 6.234337 5.240227 3.745126 7.430117 22 H 1.094836 2.177778 2.078543 2.156905 2.846539 23 H 2.170451 1.094582 2.784074 2.740173 2.159356 24 H 2.147325 2.674097 3.295268 1.094693 4.166549 25 H 2.811485 2.155294 3.281525 4.278998 1.103455 26 H 2.783530 2.118265 4.098543 3.512251 2.780254 27 H 2.747836 4.256541 2.701187 2.165253 5.183962 28 H 2.447236 3.258695 2.088246 1.923665 4.259916 29 H 3.899578 3.488391 3.354519 5.317385 2.188401 30 H 3.307585 2.801393 2.708314 4.412702 2.154038 31 H 4.467191 3.236278 4.695104 5.770398 1.950222 32 H 3.626589 3.985867 3.100961 5.052214 3.100696 33 H 4.187885 5.143262 4.905258 2.734975 6.568820 34 H 4.207757 5.345641 4.382245 2.811774 6.634482 35 H 3.860831 5.149442 4.529519 3.201544 6.189136 36 H 5.259852 4.495313 6.623713 5.069612 5.543375 37 H 5.579209 4.423720 6.834886 5.830797 5.030904 38 H 4.795271 4.009360 6.180864 5.058751 4.720643 39 H 4.992295 5.880335 3.565561 5.559587 5.704691 40 H 5.729426 6.983077 6.107348 4.456617 8.251097 6 7 8 9 10 6 N 0.000000 7 C 4.235224 0.000000 8 C 4.299360 4.310080 0.000000 9 O 3.884662 3.966493 2.437084 0.000000 10 C 3.809199 1.533415 5.271743 4.458095 0.000000 11 O 2.868645 3.784397 6.256459 5.263853 2.440891 12 C 1.373994 5.404212 5.086310 4.319263 4.824871 13 C 5.698948 1.544209 5.135918 4.643735 2.539135 14 O 4.553630 1.424504 4.492353 4.858770 2.452728 15 C 5.345660 5.682748 1.525768 2.873798 6.605116 16 O 4.218310 4.780107 1.424027 3.646871 5.683572 17 C 2.446116 6.677934 5.986159 5.609196 6.115352 18 O 2.283216 5.654842 5.418210 4.105370 4.993145 19 O 6.317134 2.408821 4.728839 4.539911 3.713049 20 O 6.448272 2.431280 6.322290 5.620655 2.842122 21 O 6.446923 6.480614 2.361838 4.218296 7.577655 22 H 2.678107 2.721476 2.612992 3.347002 3.345136 23 H 2.045231 3.353482 4.236941 2.788690 2.819715 24 H 2.645955 4.506765 2.145615 2.027761 4.841607 25 H 2.665445 2.811593 5.209325 5.040199 2.165342 26 H 1.008622 4.484036 4.460124 4.557047 4.174171 27 H 4.923596 3.875874 1.102078 2.755733 5.076673 28 H 4.297738 3.348576 2.733151 0.973118 3.987067 29 H 4.635997 2.169710 6.239806 5.541912 1.097517 30 H 4.150260 2.152919 5.558121 4.263235 1.094681 31 H 3.719763 4.057983 7.002783 6.103521 2.624124 32 H 4.949978 1.958625 5.432743 5.689546 2.484671 33 H 5.123684 6.261408 2.159529 3.130876 6.992837 34 H 5.786597 5.751554 2.165592 2.588025 6.663403 35 H 5.159331 5.569356 1.920797 4.311049 6.575924 36 H 3.178938 7.355568 6.048187 5.701230 6.915323 37 H 3.148135 7.261104 6.995982 6.419974 6.494433 38 H 2.562855 6.665979 5.949331 5.987337 6.207155 39 H 7.241054 3.238302 5.601943 5.325309 4.397477 40 H 7.110573 7.384810 3.205163 4.795169 8.438581 11 12 13 14 15 11 O 0.000000 12 C 3.433654 0.000000 13 C 4.968454 6.785221 0.000000 14 O 4.352719 5.874790 2.393271 0.000000 15 C 7.475655 5.842970 6.346570 5.977919 0.000000 16 O 6.430275 5.095660 5.813590 4.570471 2.408921 17 C 4.500262 1.521464 8.129288 6.933703 6.640737 18 O 3.648868 1.221929 6.874815 6.382856 6.006723 19 O 6.077837 7.401229 1.346623 2.969487 5.782284 20 O 5.183650 7.475673 1.211774 3.197127 7.514373 21 O 8.602924 7.043049 7.045180 6.535226 1.432372 22 H 4.146839 3.950999 4.103083 2.584166 4.091806 23 H 2.574980 2.516464 4.508982 4.282185 5.205309 24 H 5.000264 3.073317 5.655515 4.959000 2.786066 25 H 2.075646 3.865827 4.257108 2.741107 6.630826 26 H 3.292238 2.054077 6.013099 4.482410 5.589356 27 H 6.469337 5.846730 4.444864 4.026321 2.150489 28 H 5.207119 4.901749 3.795979 4.359015 3.359279 29 H 2.764012 5.650705 2.801672 2.704699 7.617055 30 H 2.635349 4.932714 2.715300 3.376295 6.738756 31 H 0.970313 4.325403 5.119989 4.490313 8.288466 32 H 4.264965 6.258872 2.726435 0.970797 6.928723 33 H 7.510347 5.399985 7.081978 6.577891 1.100457 34 H 7.660591 6.209854 6.209205 6.260819 1.096183 35 H 7.401311 5.975039 6.476865 5.282209 2.383500 36 H 5.449318 2.146501 8.766528 7.653913 6.457880 37 H 4.547677 2.133221 8.691699 7.561312 7.671934 38 H 4.712560 2.206025 8.178099 6.693112 6.713784 39 H 6.803911 8.298320 1.874421 3.767342 6.553776 40 H 9.368549 7.571273 7.927809 7.488837 1.962101 16 17 18 19 20 16 O 0.000000 17 C 5.697787 0.000000 18 O 5.717307 2.400622 0.000000 19 O 5.518092 8.728517 7.487337 0.000000 20 O 6.992937 8.836028 7.493764 2.257278 0.000000 21 O 2.712566 7.708151 7.328490 6.302108 8.242371 22 H 2.461616 4.887969 4.612540 4.351472 5.138275 23 H 4.783728 4.021543 2.367465 5.171242 5.155604 24 H 2.580177 4.032014 3.341642 5.712248 6.686597 25 H 5.087074 4.768371 4.530542 5.200714 4.757780 26 H 4.056098 2.547700 3.162352 6.608706 6.789989 27 H 2.080831 6.853145 6.141134 3.838207 5.650477 28 H 3.990702 6.270126 4.695890 3.643137 4.760893 29 H 6.556078 6.845178 5.864692 4.105405 2.709103 30 H 6.187781 6.338535 4.827989 3.852588 2.847119 31 H 7.122399 5.260872 4.579368 6.333356 5.150827 32 H 5.432297 7.264491 6.792568 3.537316 3.186187 33 H 2.691867 6.035614 5.556906 6.660441 8.226039 34 H 3.358938 7.159501 6.169113 5.573219 7.322736 35 H 0.974062 6.479187 6.582625 6.019614 7.676275 36 H 5.786732 1.093583 2.706451 9.247214 9.540176 37 H 6.748825 1.094429 2.715568 9.407303 9.284803 38 H 5.413961 1.094912 3.311370 8.758065 8.921770 39 H 6.428569 9.652676 8.323955 0.974364 2.299895 40 H 3.531771 8.158320 7.795558 7.161087 9.114068 21 22 23 24 25 21 O 0.000000 22 H 4.846945 0.000000 23 H 6.481372 3.072626 0.000000 24 H 4.030487 2.601364 2.804438 0.000000 25 H 7.510816 2.683272 3.055393 4.494219 0.000000 26 H 6.524573 2.584324 2.954670 3.088606 2.557970 27 H 2.629981 2.804708 4.596650 3.055165 5.314607 28 H 4.550959 3.382663 2.947063 2.799425 4.927628 29 H 8.518387 4.169120 3.828117 5.891042 2.501549 30 H 7.823368 4.013122 2.655797 4.986801 3.062221 31 H 9.360541 4.744322 3.491876 5.889032 2.304481 32 H 7.488513 3.330495 4.741574 5.741544 2.686123 33 H 2.093113 4.393136 5.205422 2.539799 6.808727 34 H 2.100175 4.627766 5.258455 3.216567 7.016978 35 H 2.152626 3.383716 5.721644 3.372435 6.009076 36 H 7.510267 5.409563 4.570931 4.063558 5.694053 37 H 8.775637 5.736054 4.521443 5.006220 5.162413 38 H 7.633605 4.656499 4.472844 4.235436 4.561986 39 H 7.010123 5.323100 5.994251 6.630148 6.028530 40 H 0.968450 5.721809 7.153952 4.603842 8.366568 26 27 28 29 30 26 H 0.000000 27 H 5.078940 0.000000 28 H 4.942661 2.658732 0.000000 29 H 4.877516 5.969337 5.024340 0.000000 30 H 4.726021 5.378511 3.747042 1.757645 0.000000 31 H 3.983943 7.125617 5.954600 2.538899 2.914443 32 H 4.821947 4.996026 5.182086 2.329704 3.488802 33 H 5.377541 3.062702 3.854217 8.036648 7.104099 34 H 6.183606 2.463569 2.972748 7.691988 6.633837 35 H 4.958594 2.406550 4.645247 7.425711 7.077663 36 H 3.338403 7.013350 6.479528 7.724576 7.069871 37 H 3.286913 7.821760 7.033039 7.123100 6.658658 38 H 2.218407 6.794647 6.603152 6.867607 6.609548 39 H 7.553380 4.664855 4.388568 4.641630 4.431561 40 H 7.216230 3.549714 5.209038 9.405820 8.628226 31 32 33 34 35 31 H 0.000000 32 H 4.190374 0.000000 33 H 8.378764 7.492378 0.000000 34 H 8.480402 7.215213 1.784217 0.000000 35 H 8.081908 6.151487 2.721816 3.408409 0.000000 36 H 6.261398 8.077694 5.705247 6.974610 6.471041 37 H 5.212118 7.785727 7.072408 8.133886 7.551346 38 H 5.376956 6.987826 6.157991 7.366762 6.158618 39 H 6.988576 4.192939 7.470462 6.252824 6.874922 40 H 10.161563 8.443465 2.276839 2.421059 2.925448 36 37 38 39 40 36 H 0.000000 37 H 1.764818 0.000000 38 H 1.782122 1.779263 0.000000 39 H 10.175368 10.303467 9.705042 0.000000 40 H 7.839787 9.225715 8.128030 7.833771 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146336 0.114717 0.264054 2 6 0 -0.316142 -1.384287 -0.064855 3 8 0 1.140436 0.601277 -0.187243 4 6 0 -1.167077 1.018982 -0.447593 5 6 0 0.889154 -2.188790 0.452372 6 7 0 -1.556895 -1.887865 0.490592 7 6 0 2.263977 -0.070656 0.301362 8 6 0 -1.271084 2.394139 0.231246 9 8 0 -0.854098 1.152022 -1.823662 10 6 0 2.200700 -1.563451 -0.043485 11 8 0 0.746102 -3.523292 -0.010117 12 6 0 -2.525368 -2.510641 -0.259121 13 6 0 3.506858 0.595272 -0.328216 14 8 0 2.329540 0.149534 1.707217 15 6 0 -2.222459 3.318518 -0.522663 16 8 0 -1.757629 2.189317 1.553811 17 6 0 -3.698214 -3.069589 0.532627 18 8 0 -2.467356 -2.607034 -1.475860 19 8 0 3.390609 1.933999 -0.415911 20 8 0 4.511701 -0.014153 -0.623663 21 8 0 -2.320442 4.509765 0.266653 22 1 0 -0.226012 0.273636 1.344361 23 1 0 -0.392797 -1.514214 -1.148991 24 1 0 -2.148029 0.536666 -0.388777 25 1 0 0.870706 -2.166159 1.555441 26 1 0 -1.668741 -1.865346 1.492740 27 1 0 -0.272549 2.859649 0.259574 28 1 0 0.106733 1.301550 -1.861116 29 1 0 3.073524 -2.082409 0.372933 30 1 0 2.257864 -1.678273 -1.130626 31 1 0 1.468047 -4.049243 0.368930 32 1 0 2.921904 -0.516747 2.091431 33 1 0 -3.205523 2.834034 -0.621987 34 1 0 -1.832917 3.529169 -1.525409 35 1 0 -2.073592 3.064296 1.842561 36 1 0 -4.628048 -2.636304 0.153688 37 1 0 -3.743101 -4.149291 0.359414 38 1 0 -3.633308 -2.889027 1.610596 39 1 0 4.242169 2.266209 -0.753353 40 1 0 -3.053018 5.040093 -0.079729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2918806 0.2692337 0.1605447 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1940.6188859394 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.33841134 A.U. after 13 cycles Convg = 0.3868D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002668482 RMS 0.000533826 Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00132 0.00233 0.00390 0.00474 0.00481 Eigenvalues --- 0.00511 0.01138 0.01244 0.01288 0.01335 Eigenvalues --- 0.01378 0.01415 0.01509 0.01556 0.02172 Eigenvalues --- 0.02214 0.02576 0.02664 0.03035 0.03149 Eigenvalues --- 0.03965 0.04021 0.04232 0.04319 0.04392 Eigenvalues --- 0.04617 0.04816 0.04852 0.05064 0.05104 Eigenvalues --- 0.05544 0.05698 0.05853 0.06042 0.06276 Eigenvalues --- 0.06810 0.07144 0.07212 0.07268 0.07436 Eigenvalues --- 0.07982 0.08004 0.08113 0.09054 0.11053 Eigenvalues --- 0.11244 0.11463 0.13492 0.14271 0.14971 Eigenvalues --- 0.15841 0.15959 0.15993 0.16001 0.16002 Eigenvalues --- 0.16007 0.16017 0.16070 0.16088 0.16517 Eigenvalues --- 0.16838 0.17578 0.17905 0.18287 0.19225 Eigenvalues --- 0.19731 0.19978 0.21466 0.22677 0.23982 Eigenvalues --- 0.24393 0.25023 0.25093 0.25635 0.26490 Eigenvalues --- 0.26716 0.26906 0.27034 0.27673 0.28456 Eigenvalues --- 0.31267 0.34082 0.34238 0.34284 0.34356 Eigenvalues --- 0.34390 0.34403 0.34468 0.34536 0.34575 Eigenvalues --- 0.34579 0.34668 0.34680 0.35430 0.37266 Eigenvalues --- 0.38184 0.39583 0.41060 0.41272 0.41414 Eigenvalues --- 0.41830 0.42968 0.45746 0.51268 0.51342 Eigenvalues --- 0.51446 0.51616 0.51872 0.63495 0.65393 Eigenvalues --- 0.72581 0.87054 0.93872 1.007851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.14224 0.45246 -0.54401 0.01385 -0.22195 DIIS coeff's: 0.27083 0.05321 -0.20035 0.03372 Cosine: 0.762 > 0.410 Length: 1.380 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05858665 RMS(Int)= 0.00290765 Iteration 2 RMS(Cart)= 0.00347070 RMS(Int)= 0.00009106 Iteration 3 RMS(Cart)= 0.00001907 RMS(Int)= 0.00009028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91779 -0.00052 0.00123 -0.00158 -0.00030 2.91749 R2 2.73599 -0.00146 -0.00001 -0.00097 -0.00093 2.73506 R3 2.90677 -0.00040 -0.00143 0.00000 -0.00143 2.90534 R4 2.06894 0.00041 -0.00019 0.00013 -0.00006 2.06888 R5 2.90765 -0.00094 0.00034 -0.00310 -0.00279 2.90486 R6 2.73950 0.00048 -0.00130 -0.00085 -0.00214 2.73736 R7 2.06846 -0.00021 0.00049 -0.00089 -0.00040 2.06806 R8 2.64060 -0.00126 -0.00216 -0.00217 -0.00430 2.63630 R9 2.90471 -0.00031 0.00091 0.00004 0.00095 2.90566 R10 2.67863 0.00163 -0.00175 0.00282 0.00107 2.67970 R11 2.06867 -0.00009 -0.00008 0.00029 0.00021 2.06888 R12 2.90125 -0.00058 0.00054 -0.00197 -0.00147 2.89978 R13 2.68265 0.00028 0.00042 0.00114 0.00155 2.68420 R14 2.08523 0.00031 -0.00009 0.00067 0.00057 2.08580 R15 2.59647 0.00031 -0.00144 -0.00131 -0.00275 2.59372 R16 1.90602 0.00209 -0.00268 0.00248 -0.00020 1.90582 R17 2.89773 -0.00042 -0.00011 0.00085 0.00070 2.89843 R18 2.91813 -0.00049 -0.00063 -0.00542 -0.00605 2.91208 R19 2.69192 0.00098 0.00007 0.00274 0.00280 2.69472 R20 2.88328 -0.00086 -0.00112 0.00265 0.00154 2.88482 R21 2.69102 0.00027 -0.00067 -0.00069 -0.00136 2.68966 R22 2.08263 0.00008 0.00017 -0.00040 -0.00023 2.08240 R23 1.83893 -0.00004 -0.00002 0.00046 0.00044 1.83936 R24 2.07401 -0.00001 -0.00019 -0.00048 -0.00067 2.07334 R25 2.06865 0.00011 0.00017 0.00071 0.00089 2.06953 R26 1.83363 -0.00029 0.00016 -0.00018 -0.00002 1.83361 R27 2.87515 0.00062 -0.00135 -0.00111 -0.00246 2.87269 R28 2.30911 -0.00024 -0.00009 0.00105 0.00096 2.31007 R29 2.54475 -0.00267 0.00007 -0.00149 -0.00141 2.54334 R30 2.28992 -0.00059 -0.00106 0.00099 -0.00008 2.28985 R31 1.83454 -0.00018 -0.00004 -0.00013 -0.00018 1.83436 R32 2.70679 0.00063 0.00021 0.00170 0.00191 2.70871 R33 2.07956 0.00011 -0.00027 -0.00002 -0.00029 2.07927 R34 2.07149 0.00001 -0.00034 -0.00026 -0.00060 2.07089 R35 1.84071 -0.00068 0.00079 -0.00059 0.00021 1.84092 R36 2.06657 0.00013 -0.00054 0.00016 -0.00039 2.06619 R37 2.06817 0.00008 0.00017 0.00002 0.00019 2.06836 R38 2.06908 0.00007 0.00012 0.00010 0.00022 2.06930 R39 1.84128 0.00174 -0.00316 0.00142 -0.00174 1.83955 R40 1.83011 -0.00025 0.00014 -0.00007 0.00007 1.83018 A1 1.93650 0.00023 -0.00002 -0.00232 -0.00254 1.93396 A2 1.98144 -0.00050 0.00162 -0.00445 -0.00304 1.97840 A3 1.92102 0.00010 0.00128 0.00021 0.00145 1.92248 A4 1.82142 -0.00015 -0.00474 0.00073 -0.00410 1.81732 A5 1.90019 -0.00015 0.00305 0.00132 0.00440 1.90459 A6 1.89957 0.00048 -0.00088 0.00482 0.00396 1.90354 A7 1.92821 -0.00032 0.00221 0.00025 0.00241 1.93062 A8 1.92810 -0.00043 0.00295 -0.00051 0.00245 1.93055 A9 1.91126 0.00019 -0.00077 -0.00032 -0.00119 1.91007 A10 1.93909 0.00061 -0.00493 0.00120 -0.00371 1.93538 A11 1.90259 0.00000 0.00104 -0.00063 0.00022 1.90281 A12 1.85284 -0.00003 -0.00036 -0.00002 -0.00032 1.85252 A13 2.03088 0.00004 0.00032 0.00140 0.00175 2.03263 A14 1.94606 -0.00120 -0.00035 0.00134 0.00098 1.94704 A15 1.93670 -0.00016 -0.00191 -0.00247 -0.00438 1.93231 A16 1.88681 0.00048 -0.00054 0.00176 0.00123 1.88803 A17 1.93875 0.00126 -0.00128 -0.00026 -0.00159 1.93716 A18 1.88579 -0.00004 0.00248 -0.00140 0.00107 1.88686 A19 1.86646 -0.00032 0.00192 0.00111 0.00302 1.86947 A20 1.92586 0.00014 0.00162 0.00025 0.00179 1.92765 A21 1.87870 -0.00048 -0.00104 -0.00129 -0.00225 1.87645 A22 1.88832 -0.00010 0.00048 0.00005 0.00057 1.88889 A23 1.94310 0.00037 -0.00091 0.00264 0.00168 1.94478 A24 1.90582 -0.00018 0.00050 -0.00164 -0.00122 1.90460 A25 1.92119 0.00024 -0.00040 -0.00005 -0.00059 1.92060 A26 2.15515 -0.00132 0.00256 -0.00574 -0.00380 2.15135 A27 2.05765 0.00040 0.00005 -0.00112 -0.00171 2.05594 A28 2.06474 0.00089 -0.00364 0.00360 -0.00066 2.06408 A29 1.93511 0.00005 -0.00129 0.00119 -0.00022 1.93489 A30 1.87258 0.00016 0.00545 0.01010 0.01555 1.88814 A31 1.88364 -0.00021 0.00167 0.00152 0.00326 1.88691 A32 1.94051 -0.00001 -0.00145 0.00128 -0.00034 1.94017 A33 1.95446 0.00034 0.00150 -0.00182 -0.00039 1.95407 A34 1.87409 -0.00036 -0.00558 -0.01212 -0.01768 1.85640 A35 1.94549 0.00127 -0.00337 0.00225 -0.00115 1.94434 A36 1.88032 -0.00135 0.00417 -0.00184 0.00231 1.88263 A37 1.90491 0.00019 -0.00025 -0.00091 -0.00113 1.90378 A38 1.91029 0.00049 -0.00179 0.00253 0.00067 1.91096 A39 1.89837 -0.00075 0.00194 -0.00107 0.00086 1.89923 A40 1.92458 0.00016 -0.00063 -0.00098 -0.00160 1.92298 A41 1.84398 0.00053 -0.00077 0.00121 0.00044 1.84442 A42 1.93815 -0.00031 0.00101 -0.00264 -0.00168 1.93647 A43 1.94361 -0.00005 0.00183 -0.00034 0.00152 1.94513 A44 1.89931 0.00016 -0.00186 -0.00075 -0.00263 1.89668 A45 1.92003 0.00018 -0.00069 0.00249 0.00182 1.92185 A46 1.90001 0.00003 -0.00034 -0.00057 -0.00091 1.89910 A47 1.86051 -0.00001 -0.00004 0.00196 0.00190 1.86241 A48 1.88316 0.00043 -0.00023 0.00119 0.00096 1.88412 A49 2.01078 -0.00089 0.00092 -0.00031 0.00060 2.01138 A50 2.14792 0.00005 -0.00083 -0.00043 -0.00127 2.14665 A51 2.12444 0.00085 -0.00004 0.00074 0.00069 2.12513 A52 1.96685 0.00066 0.00158 0.00851 0.01007 1.97692 A53 2.15309 -0.00080 -0.00071 -0.00894 -0.00967 2.14343 A54 2.15998 0.00021 -0.00116 0.00074 -0.00044 2.15954 A55 1.88871 0.00012 -0.00060 -0.00151 -0.00211 1.88660 A56 1.84858 -0.00108 -0.00069 0.00300 0.00230 1.85088 A57 1.91229 -0.00057 -0.00106 -0.00066 -0.00173 1.91055 A58 1.92500 0.00060 0.00034 0.00218 0.00255 1.92755 A59 1.93347 0.00038 -0.00171 0.00010 -0.00169 1.93178 A60 1.94827 0.00067 0.00247 -0.00407 -0.00162 1.94666 A61 1.89599 -0.00002 0.00069 -0.00044 0.00021 1.89620 A62 1.83066 0.00001 -0.00065 -0.00307 -0.00372 1.82693 A63 1.90664 -0.00087 0.00119 -0.00374 -0.00257 1.90407 A64 1.88776 0.00069 -0.00193 0.00359 0.00164 1.88941 A65 1.98893 0.00038 -0.00037 0.00202 0.00165 1.99058 A66 1.87671 -0.00014 0.00097 -0.00068 0.00023 1.87693 A67 1.90309 0.00005 0.00095 -0.00174 -0.00079 1.90230 A68 1.89752 -0.00013 -0.00068 0.00048 -0.00019 1.89733 A69 1.86091 -0.00187 -0.00437 -0.00040 -0.00478 1.85613 A70 1.88607 0.00070 -0.00188 0.00298 0.00110 1.88716 D1 0.90437 0.00001 -0.00579 0.00200 -0.00377 0.90060 D2 3.05710 0.00027 -0.00849 0.00334 -0.00512 3.05198 D3 -1.19140 0.00009 -0.00761 0.00283 -0.00480 -1.19620 D4 2.94908 -0.00035 -0.01109 -0.00156 -0.01266 2.93642 D5 -1.18138 -0.00009 -0.01378 -0.00022 -0.01401 -1.19539 D6 0.85331 -0.00027 -0.01290 -0.00073 -0.01369 0.83962 D7 -1.20003 -0.00001 -0.01027 0.00172 -0.00858 -1.20861 D8 0.95270 0.00025 -0.01296 0.00305 -0.00993 0.94277 D9 2.98739 0.00007 -0.01208 0.00254 -0.00961 2.97778 D10 -0.98486 -0.00020 -0.00142 0.00100 -0.00042 -0.98528 D11 -3.12524 0.00037 0.00002 0.00717 0.00713 -3.11812 D12 1.13183 -0.00004 0.00206 0.00066 0.00266 1.13449 D13 2.81832 -0.00023 -0.01005 -0.02098 -0.03115 2.78717 D14 -1.29369 0.00041 -0.01348 -0.02216 -0.03572 -1.32942 D15 0.74786 0.00022 -0.01255 -0.02116 -0.03381 0.71405 D16 -1.35414 -0.00033 -0.01292 -0.02583 -0.03862 -1.39276 D17 0.81703 0.00031 -0.01635 -0.02701 -0.04320 0.77383 D18 2.85858 0.00012 -0.01543 -0.02600 -0.04128 2.81730 D19 0.67240 -0.00037 -0.01204 -0.02176 -0.03385 0.63855 D20 2.84357 0.00027 -0.01546 -0.02294 -0.03843 2.80514 D21 -1.39806 0.00008 -0.01454 -0.02193 -0.03651 -1.43457 D22 -0.90550 0.00001 0.00814 -0.00527 0.00281 -0.90268 D23 -3.02904 -0.00023 0.00897 -0.00784 0.00110 -3.02794 D24 1.17850 -0.00019 0.00990 -0.00709 0.00273 1.18123 D25 -3.05184 0.00035 0.00622 -0.00562 0.00058 -3.05126 D26 1.10781 0.00012 0.00704 -0.00819 -0.00114 1.10667 D27 -0.96784 0.00016 0.00797 -0.00744 0.00049 -0.96735 D28 1.19547 0.00004 0.00887 -0.00591 0.00298 1.19845 D29 -0.92806 -0.00019 0.00970 -0.00848 0.00126 -0.92680 D30 -3.00371 -0.00015 0.01062 -0.00773 0.00289 -3.00082 D31 2.17024 0.00011 -0.03707 -0.02850 -0.06557 2.10468 D32 -1.08751 -0.00009 -0.05543 -0.06164 -0.11709 -1.20460 D33 -1.96653 -0.00018 -0.03565 -0.02771 -0.06335 -2.02989 D34 1.05890 -0.00037 -0.05400 -0.06085 -0.11487 0.94402 D35 0.09961 0.00013 -0.03745 -0.02783 -0.06526 0.03435 D36 3.12504 -0.00006 -0.05580 -0.06098 -0.11678 3.00826 D37 1.00057 0.00018 0.00513 -0.00110 0.00403 1.00460 D38 3.12260 0.00030 0.00594 0.00764 0.01355 3.13615 D39 -1.14591 -0.00013 0.00298 -0.00059 0.00249 -1.14342 D40 3.08354 -0.00002 0.01030 -0.00206 0.00822 3.09176 D41 -1.10357 0.00047 0.00861 0.00122 0.00984 -1.09373 D42 0.98626 -0.00002 0.01017 -0.00155 0.00861 0.99487 D43 0.91352 0.00013 0.01402 0.00037 0.01438 0.92789 D44 3.00960 0.00063 0.01233 0.00364 0.01599 3.02559 D45 -1.18376 0.00014 0.01388 0.00088 0.01477 -1.16899 D46 -1.12858 -0.00016 0.01100 -0.00000 0.01098 -1.11761 D47 0.96750 0.00033 0.00930 0.00328 0.01259 0.98009 D48 3.05733 -0.00016 0.01086 0.00051 0.01137 3.06870 D49 -0.77305 0.00029 0.00069 -0.00776 -0.00708 -0.78014 D50 1.40226 -0.00047 -0.00213 -0.00802 -0.01016 1.39209 D51 -2.82704 -0.00002 0.00121 -0.00918 -0.00795 -2.83499 D52 0.92601 0.00006 -0.00463 0.00187 -0.00277 0.92323 D53 3.07222 0.00004 -0.00349 0.00294 -0.00055 3.07167 D54 -1.16510 0.00010 -0.00365 0.00467 0.00104 -1.16406 D55 3.01095 -0.00021 -0.00541 0.00212 -0.00333 3.00762 D56 -1.12602 -0.00023 -0.00427 0.00319 -0.00110 -1.12712 D57 0.91984 -0.00017 -0.00443 0.00493 0.00049 0.92033 D58 -1.14735 0.00020 -0.00645 0.00267 -0.00380 -1.15115 D59 0.99887 0.00018 -0.00532 0.00374 -0.00157 0.99729 D60 3.04473 0.00025 -0.00548 0.00547 0.00002 3.04475 D61 -3.06835 0.00006 0.00216 -0.00336 -0.00121 -3.06957 D62 1.10206 -0.00003 0.00130 -0.00443 -0.00298 1.09908 D63 -1.01387 -0.00021 0.00205 -0.00407 -0.00216 -1.01602 D64 3.05501 -0.00004 -0.01101 -0.00459 -0.01552 3.03948 D65 -0.09613 -0.00001 -0.00940 -0.00423 -0.01357 -0.10970 D66 0.03002 0.00019 0.00737 0.02898 0.03629 0.06631 D67 -3.12112 0.00022 0.00898 0.02934 0.03825 -3.08288 D68 -0.95168 -0.00001 -0.00159 0.00124 -0.00033 -0.95201 D69 -3.11142 0.00014 -0.00414 0.00176 -0.00239 -3.11381 D70 1.13901 0.00003 -0.00350 -0.00167 -0.00518 1.13383 D71 -3.03335 -0.00024 -0.00649 -0.01307 -0.01956 -3.05291 D72 1.09010 -0.00009 -0.00905 -0.01255 -0.02161 1.06848 D73 -0.94265 -0.00020 -0.00841 -0.01598 -0.02441 -0.96706 D74 1.15331 -0.00001 0.00059 0.00276 0.00341 1.15672 D75 -1.00644 0.00014 -0.00197 0.00328 0.00136 -1.00508 D76 -3.03919 0.00003 -0.00133 -0.00015 -0.00144 -3.04062 D77 0.68012 -0.00111 -0.05939 -0.10372 -0.16321 0.51691 D78 -2.54539 -0.00012 -0.06370 -0.09974 -0.16358 -2.70897 D79 2.79877 -0.00095 -0.05859 -0.09499 -0.15355 2.64522 D80 -0.42674 0.00004 -0.06290 -0.09101 -0.15392 -0.58066 D81 -1.34090 -0.00077 -0.06140 -0.10449 -0.16576 -1.50666 D82 1.71678 0.00022 -0.06571 -0.10050 -0.16613 1.55064 D83 2.83941 0.00033 -0.01855 0.00478 -0.01378 2.82564 D84 0.70480 0.00019 -0.01897 0.00341 -0.01548 0.68932 D85 -1.43008 0.00023 -0.01414 0.01115 -0.00306 -1.43314 D86 3.05598 -0.00096 -0.02087 -0.00720 -0.02805 3.02793 D87 0.96979 -0.00049 -0.01774 -0.00868 -0.02644 0.94336 D88 -1.11647 -0.00047 -0.01812 -0.00907 -0.02718 -1.14366 D89 0.97765 -0.00038 -0.02270 -0.00795 -0.03063 0.94702 D90 -1.10853 0.00009 -0.01957 -0.00943 -0.02902 -1.13755 D91 3.08839 0.00010 -0.01995 -0.00982 -0.02977 3.05862 D92 -1.12609 -0.00042 -0.02199 -0.00763 -0.02961 -1.15569 D93 3.07092 0.00005 -0.01887 -0.00911 -0.02799 3.04292 D94 0.98465 0.00007 -0.01925 -0.00950 -0.02874 0.95591 D95 -2.83739 -0.00103 0.02113 -0.00466 0.01644 -2.82094 D96 -0.71921 -0.00002 0.01843 -0.00156 0.01685 -0.70236 D97 1.36848 -0.00054 0.01918 -0.00189 0.01734 1.38582 D98 2.15123 0.00004 0.00544 0.00928 0.01470 2.16593 D99 -2.09417 -0.00022 0.00602 0.00844 0.01448 -2.07968 D100 0.01806 0.00036 0.00357 0.01293 0.01650 0.03456 D101 -0.98096 0.00001 0.00387 0.00894 0.01278 -0.96818 D102 1.05683 -0.00024 0.00445 0.00809 0.01257 1.06940 D103 -3.11412 0.00034 0.00201 0.01258 0.01458 -3.09954 D104 3.06283 0.00041 -0.01005 -0.00857 -0.01855 3.04428 D105 0.00554 -0.00053 -0.00557 -0.01203 -0.01767 -0.01213 D106 -2.93664 0.00053 0.02940 0.02529 0.05467 -2.88197 D107 -0.86442 -0.00059 0.02678 0.02632 0.05305 -0.81137 D108 1.25094 0.00010 0.02793 0.02305 0.05105 1.30199 Item Value Threshold Converged? Maximum Force 0.002668 0.002500 NO RMS Force 0.000534 0.001667 YES Maximum Displacement 0.354065 0.010000 NO RMS Displacement 0.058878 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543868 0.000000 3 O 1.447331 2.462887 0.000000 4 C 1.537442 2.574701 2.354687 0.000000 5 C 2.533327 1.537186 2.870273 3.911444 0.000000 6 N 2.460977 1.448547 3.730549 3.085484 2.459495 7 C 2.416691 2.915671 1.395072 3.671484 2.527914 8 C 2.542666 3.901787 3.055181 1.537608 5.071882 9 O 2.432442 3.145987 2.605538 1.418038 4.400439 10 C 2.903267 2.523013 2.413017 4.257786 1.534497 11 O 3.755477 2.386339 4.143991 4.940819 1.420418 12 C 3.553511 2.482568 4.786102 3.737557 3.521358 13 C 3.737770 4.317296 2.379621 4.700277 3.896771 14 O 2.868224 3.533733 2.283972 4.201497 3.019886 15 C 3.898426 5.087580 4.353166 2.531367 6.398409 16 O 2.923750 4.159187 3.759150 2.394350 5.225627 17 C 4.768009 3.820640 6.105530 4.893542 4.674592 18 O 3.920478 2.841450 4.949491 3.874495 3.935192 19 O 4.014755 4.947417 2.593513 4.599978 4.878791 20 O 4.769222 5.091972 3.489565 5.819958 4.373106 21 O 4.906917 6.223364 5.280963 3.746394 7.431779 22 H 1.094805 2.178672 2.081259 2.159144 2.853276 23 H 2.169278 1.094371 2.782231 2.729459 2.158067 24 H 2.147662 2.658474 3.286678 1.094806 4.154946 25 H 2.814594 2.154649 3.280609 4.282025 1.103758 26 H 2.832674 2.116110 4.127364 3.597349 2.727875 27 H 2.751742 4.260417 2.734720 2.164768 5.195198 28 H 2.445466 3.286339 2.053714 1.924627 4.270512 29 H 3.901502 3.487973 3.353171 5.312988 2.188530 30 H 3.306101 2.799127 2.704118 4.400385 2.151756 31 H 4.468592 3.234453 4.693338 5.765056 1.951586 32 H 3.622298 3.975402 3.099337 5.049690 3.090515 33 H 4.175617 5.114257 4.901380 2.721355 6.546227 34 H 4.221011 5.363933 4.400210 2.826433 6.651464 35 H 3.860587 5.129270 4.562422 3.199223 6.185673 36 H 5.243864 4.495299 6.610776 5.050295 5.549419 37 H 5.565068 4.411284 6.817575 5.800973 5.036940 38 H 4.807506 4.008587 6.188232 5.085863 4.710265 39 H 4.980916 5.853932 3.549684 5.531551 5.685951 40 H 5.723678 6.957542 6.146398 4.449949 8.239255 6 7 8 9 10 6 N 0.000000 7 C 4.230657 0.000000 8 C 4.284872 4.329023 0.000000 9 O 3.919268 3.933294 2.436638 0.000000 10 C 3.805438 1.533785 5.284237 4.438943 0.000000 11 O 2.860260 3.784659 6.251208 5.267433 2.442301 12 C 1.372539 5.396506 5.009880 4.316345 4.836447 13 C 5.699469 1.541008 5.173176 4.618138 2.536503 14 O 4.550013 1.425987 4.513866 4.833135 2.453925 15 C 5.333214 5.698225 1.526582 2.879322 6.613893 16 O 4.181022 4.804850 1.423306 3.648613 5.694097 17 C 2.444254 6.672150 5.939495 5.636291 6.115541 18 O 2.281568 5.642425 5.280966 4.041065 5.022206 19 O 6.288506 2.413458 4.753087 4.399157 3.685492 20 O 6.474824 2.422100 6.373613 5.674080 2.866520 21 O 6.413360 6.523035 2.365339 4.230597 7.605497 22 H 2.677054 2.726049 2.605955 3.341364 3.352861 23 H 2.043861 3.352969 4.229094 2.804332 2.821342 24 H 2.649633 4.498512 2.146932 2.030538 4.826131 25 H 2.659882 2.810329 5.211891 5.041085 2.163982 26 H 1.008518 4.481759 4.534768 4.646298 4.139385 27 H 4.915320 3.906472 1.101957 2.747126 5.103653 28 H 4.336899 3.314081 2.728011 0.973350 3.980946 29 H 4.631319 2.171096 6.254223 5.520487 1.097163 30 H 4.145460 2.152919 5.567528 4.239355 1.095150 31 H 3.711793 4.059974 7.002290 6.102869 2.625441 32 H 4.934449 1.958449 5.449725 5.661112 2.478702 33 H 5.097561 6.257505 2.158858 3.119828 6.976488 34 H 5.806815 5.766163 2.167916 2.611164 6.682927 35 H 5.116725 5.606964 1.917645 4.308286 6.595773 36 H 3.180295 7.347151 5.981172 5.739247 6.920341 37 H 3.142223 7.255612 6.942755 6.420421 6.493773 38 H 2.563482 6.665778 5.948843 6.045032 6.199101 39 H 7.221029 3.236622 5.637334 5.222805 4.374071 40 H 7.055143 7.425675 3.203293 4.812380 8.460189 11 12 13 14 15 11 O 0.000000 12 C 3.470175 0.000000 13 C 4.968625 6.784413 0.000000 14 O 4.355071 5.869267 2.376209 0.000000 15 C 7.466373 5.756864 6.384168 5.998234 0.000000 16 O 6.411903 4.994125 5.853896 4.605009 2.409588 17 C 4.503953 1.520162 8.127905 6.932187 6.588354 18 O 3.736506 1.222435 6.872142 6.372269 5.842836 19 O 6.041108 7.335460 1.345876 3.050709 5.784864 20 O 5.220647 7.531253 1.211734 3.099942 7.583374 21 O 8.593838 6.930502 7.121986 6.577696 1.433385 22 H 4.152078 3.923069 4.106668 2.592328 4.087458 23 H 2.571189 2.507752 4.521592 4.283307 5.193999 24 H 4.977676 3.000157 5.654881 4.970339 2.781534 25 H 2.076171 3.885135 4.247239 2.741313 6.632792 26 H 3.207809 2.052290 6.012367 4.484076 5.673125 27 H 6.479005 5.787452 4.497700 4.048646 2.151747 28 H 5.230725 4.917213 3.769004 4.320841 3.362289 29 H 2.767121 5.670179 2.790914 2.706404 7.627921 30 H 2.634888 4.941682 2.723561 3.377717 6.743033 31 H 0.970303 4.365582 5.117066 4.494997 8.283670 32 H 4.257321 6.251915 2.708473 0.970702 6.945228 33 H 7.474202 5.288173 7.096044 6.591285 1.100304 34 H 7.677536 6.167951 6.242414 6.272794 1.095868 35 H 7.384481 5.859579 6.535039 5.331790 2.374585 36 H 5.465467 2.143326 8.767126 7.640811 6.385130 37 H 4.552114 2.133376 8.686648 7.570614 7.604181 38 H 4.687309 2.206092 8.179836 6.697179 6.717428 39 H 6.774705 8.250564 1.869900 3.808335 6.577509 40 H 9.342482 7.428988 8.012345 7.528182 1.963760 16 17 18 19 20 16 O 0.000000 17 C 5.622640 0.000000 18 O 5.563200 2.400330 0.000000 19 O 5.589550 8.686358 7.374965 0.000000 20 O 7.018672 8.870602 7.585536 2.256310 0.000000 21 O 2.699556 7.616213 7.146489 6.385331 8.331053 22 H 2.456846 4.878536 4.558475 4.375119 5.126911 23 H 4.759896 4.010336 2.356046 5.099994 5.241616 24 H 2.589402 4.012032 3.181998 5.660265 6.725342 25 H 5.084282 4.774992 4.569300 5.214977 4.724096 26 H 4.117603 2.546408 3.160338 6.627484 6.774824 27 H 2.078978 6.815507 6.032130 3.892284 5.708741 28 H 3.984257 6.303983 4.672643 3.477699 4.822632 29 H 6.570879 6.848806 5.910963 4.099878 2.688976 30 H 6.192603 6.334417 4.856601 3.780446 2.945925 31 H 7.111624 5.267885 4.673801 6.310017 5.167900 32 H 5.459908 7.254979 6.792045 3.627856 3.062110 33 H 2.704786 5.968863 5.350360 6.633980 8.275602 34 H 3.359333 7.149730 6.052418 5.532731 7.408795 35 H 0.974171 6.386032 6.409164 6.120607 7.715230 36 H 5.678591 1.093379 2.699531 9.195723 9.586920 37 H 6.678255 1.094531 2.721150 9.353971 9.321494 38 H 5.387779 1.095028 3.311902 8.752509 8.931022 39 H 6.497688 9.621505 8.241215 0.973445 2.293983 40 H 3.501688 8.030663 7.581282 7.248113 9.218940 21 22 23 24 25 21 O 0.000000 22 H 4.838444 0.000000 23 H 6.471094 3.071890 0.000000 24 H 4.019557 2.619645 2.765196 0.000000 25 H 7.511670 2.693378 3.054665 4.499280 0.000000 26 H 6.586065 2.642075 2.949953 3.193226 2.500618 27 H 2.648994 2.791008 4.606198 3.055823 5.321671 28 H 4.565379 3.367440 2.993643 2.802780 4.930920 29 H 8.550691 4.178323 3.829321 5.878584 2.500470 30 H 7.850665 4.017139 2.655310 4.955984 3.060317 31 H 9.359011 4.753066 3.488331 5.870826 2.306406 32 H 7.527824 3.333031 4.733916 5.744565 2.673722 33 H 2.092687 4.390059 5.161058 2.520930 6.799117 34 H 2.099693 4.629326 5.279632 3.228919 7.033017 35 H 2.127428 3.381966 5.696534 3.371997 6.011035 36 H 7.384122 5.382716 4.576123 4.038042 5.694826 37 H 8.675938 5.733933 4.489174 4.963463 5.184147 38 H 7.596134 4.670433 4.466632 4.273414 4.554001 39 H 7.111179 5.338034 5.950082 6.596403 6.031041 40 H 0.968489 5.701993 7.130419 4.574710 8.352301 26 27 28 29 30 26 H 0.000000 27 H 5.143597 0.000000 28 H 5.019286 2.644028 0.000000 29 H 4.828120 5.997473 5.012722 0.000000 30 H 4.691723 5.407945 3.748149 1.758983 0.000000 31 H 3.892709 7.139620 5.971583 2.542491 2.913587 32 H 4.792129 5.017257 5.145370 2.325916 3.485370 33 H 5.461051 3.061785 3.842614 8.023736 7.075030 34 H 6.286640 2.456776 2.990305 7.710640 6.653296 35 H 5.016438 2.408897 4.636852 7.452051 7.090882 36 H 3.351908 6.956116 6.522410 7.731930 7.077809 37 H 3.269065 7.781115 7.047678 7.131472 6.644610 38 H 2.220967 6.793562 6.656445 6.855958 6.597886 39 H 7.567319 4.725561 4.270796 4.628721 4.381477 40 H 7.256036 3.572777 5.234990 9.432288 8.651066 31 32 33 34 35 31 H 0.000000 32 H 4.185693 0.000000 33 H 8.348164 7.499570 0.000000 34 H 8.498264 7.225949 1.783973 0.000000 35 H 8.074723 6.196031 2.728777 3.394907 0.000000 36 H 6.278676 8.057754 5.618599 6.955035 6.336563 37 H 5.226232 7.790775 6.983318 8.103878 7.463399 38 H 5.349790 6.975573 6.161351 7.404678 6.118605 39 H 6.966342 4.244070 7.465471 6.241081 6.974272 40 H 10.143607 8.478479 2.260665 2.440190 2.881272 36 37 38 39 40 36 H 0.000000 37 H 1.764883 0.000000 38 H 1.781549 1.779318 0.000000 39 H 10.139447 10.261079 9.701505 0.000000 40 H 7.674975 9.086389 8.057318 7.946789 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142895 0.100444 0.264011 2 6 0 -0.185132 -1.406100 -0.070756 3 8 0 1.097498 0.693130 -0.188666 4 6 0 -1.231713 0.914952 -0.453471 5 6 0 1.085338 -2.108658 0.434475 6 7 0 -1.371949 -2.019762 0.488864 7 6 0 2.273551 0.118141 0.293528 8 6 0 -1.490012 2.256891 0.251312 9 8 0 -0.893314 1.113704 -1.816122 10 6 0 2.337641 -1.372849 -0.060503 11 8 0 1.049715 -3.447833 -0.037677 12 6 0 -2.320728 -2.655830 -0.272121 13 6 0 3.466274 0.884996 -0.309840 14 8 0 2.327777 0.334615 1.701944 15 6 0 -2.520826 3.092923 -0.502959 16 8 0 -1.972200 1.976684 1.560808 17 6 0 -3.419538 -3.354378 0.512443 18 8 0 -2.299963 -2.660951 -1.494369 19 8 0 3.190470 2.175894 -0.572319 20 8 0 4.564597 0.390922 -0.443541 21 8 0 -2.787594 4.233223 0.323566 22 1 0 -0.238367 0.249523 1.344408 23 1 0 -0.257637 -1.536392 -1.154922 24 1 0 -2.160511 0.335703 -0.433365 25 1 0 1.071062 -2.096149 1.538070 26 1 0 -1.429122 -2.104372 1.492199 27 1 0 -0.545740 2.822202 0.306830 28 1 0 0.046589 1.366649 -1.819526 29 1 0 3.252877 -1.818752 0.348496 30 1 0 2.396958 -1.475030 -1.149261 31 1 0 1.815241 -3.915700 0.331861 32 1 0 2.967589 -0.290674 2.078662 33 1 0 -3.435117 2.499516 -0.653325 34 1 0 -2.130226 3.389076 -1.483087 35 1 0 -2.394739 2.805177 1.850753 36 1 0 -4.390586 -2.973467 0.184648 37 1 0 -3.386086 -4.421901 0.273128 38 1 0 -3.337829 -3.235018 1.597875 39 1 0 4.027024 2.581682 -0.860607 40 1 0 -3.595371 4.657953 -0.000580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2976314 0.2655313 0.1608857 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1942.2359693964 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.33882981 A.U. after 13 cycles Convg = 0.5139D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002839832 RMS 0.000553926 Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 4.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00233 0.00428 0.00478 0.00482 Eigenvalues --- 0.00506 0.01091 0.01178 0.01331 0.01351 Eigenvalues --- 0.01371 0.01401 0.01509 0.01561 0.02161 Eigenvalues --- 0.02233 0.02647 0.02650 0.03006 0.03054 Eigenvalues --- 0.03981 0.04067 0.04261 0.04293 0.04392 Eigenvalues --- 0.04641 0.04815 0.05052 0.05083 0.05186 Eigenvalues --- 0.05538 0.05676 0.05833 0.06116 0.06170 Eigenvalues --- 0.06875 0.07192 0.07268 0.07318 0.07384 Eigenvalues --- 0.07950 0.07988 0.08077 0.09048 0.11049 Eigenvalues --- 0.11208 0.11497 0.13486 0.14168 0.14955 Eigenvalues --- 0.15823 0.15850 0.15965 0.15997 0.16003 Eigenvalues --- 0.16009 0.16011 0.16072 0.16113 0.16433 Eigenvalues --- 0.16843 0.17139 0.17598 0.18203 0.19211 Eigenvalues --- 0.19523 0.19797 0.21531 0.21775 0.23401 Eigenvalues --- 0.24345 0.24844 0.25026 0.25131 0.26480 Eigenvalues --- 0.26666 0.26864 0.27004 0.27746 0.29349 Eigenvalues --- 0.30638 0.34068 0.34236 0.34282 0.34330 Eigenvalues --- 0.34384 0.34403 0.34531 0.34541 0.34572 Eigenvalues --- 0.34597 0.34667 0.34679 0.35684 0.37303 Eigenvalues --- 0.37645 0.39422 0.40966 0.41278 0.41362 Eigenvalues --- 0.41445 0.42102 0.45926 0.51281 0.51339 Eigenvalues --- 0.51393 0.51505 0.51835 0.62012 0.65703 Eigenvalues --- 0.72579 0.84294 0.93879 1.009171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.46650 -0.46650 Cosine: 0.960 > 0.500 Length: 1.044 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05862914 RMS(Int)= 0.00563726 Iteration 2 RMS(Cart)= 0.00716996 RMS(Int)= 0.00013206 Iteration 3 RMS(Cart)= 0.00011238 RMS(Int)= 0.00009568 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009568 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91749 -0.00014 -0.00014 0.00105 0.00089 2.91838 R2 2.73506 -0.00094 -0.00043 -0.00141 -0.00183 2.73322 R3 2.90534 0.00146 -0.00066 0.00465 0.00399 2.90933 R4 2.06888 0.00024 -0.00003 -0.00012 -0.00015 2.06874 R5 2.90486 -0.00036 -0.00130 -0.00287 -0.00418 2.90068 R6 2.73736 0.00172 -0.00100 0.00300 0.00200 2.73935 R7 2.06806 -0.00004 -0.00019 -0.00045 -0.00064 2.06743 R8 2.63630 -0.00169 -0.00200 -0.00773 -0.00973 2.62657 R9 2.90566 -0.00086 0.00044 -0.00241 -0.00196 2.90369 R10 2.67970 0.00111 0.00050 0.00298 0.00348 2.68318 R11 2.06888 -0.00027 0.00010 -0.00069 -0.00059 2.06829 R12 2.89978 -0.00032 -0.00069 -0.00261 -0.00330 2.89648 R13 2.68420 0.00010 0.00072 0.00102 0.00175 2.68595 R14 2.08580 0.00027 0.00027 0.00092 0.00118 2.08698 R15 2.59372 0.00139 -0.00128 0.00000 -0.00128 2.59244 R16 1.90582 0.00208 -0.00009 0.00263 0.00254 1.90836 R17 2.89843 -0.00014 0.00033 0.00112 0.00146 2.89989 R18 2.91208 0.00047 -0.00282 -0.00319 -0.00601 2.90607 R19 2.69472 0.00124 0.00131 0.00617 0.00748 2.70220 R20 2.88482 -0.00090 0.00072 -0.00061 0.00011 2.88493 R21 2.68966 0.00039 -0.00064 -0.00018 -0.00081 2.68885 R22 2.08240 0.00043 -0.00011 0.00088 0.00077 2.08317 R23 1.83936 -0.00028 0.00020 -0.00021 -0.00001 1.83936 R24 2.07334 -0.00001 -0.00031 -0.00037 -0.00068 2.07265 R25 2.06953 0.00011 0.00041 0.00098 0.00139 2.07093 R26 1.83361 -0.00024 -0.00001 -0.00030 -0.00031 1.83330 R27 2.87269 0.00120 -0.00115 0.00095 -0.00020 2.87249 R28 2.31007 -0.00024 0.00045 0.00001 0.00046 2.31053 R29 2.54334 -0.00199 -0.00066 -0.00415 -0.00481 2.53853 R30 2.28985 0.00011 -0.00004 0.00021 0.00017 2.29002 R31 1.83436 -0.00013 -0.00008 -0.00031 -0.00039 1.83397 R32 2.70871 0.00030 0.00089 0.00110 0.00200 2.71070 R33 2.07927 0.00007 -0.00013 -0.00007 -0.00020 2.07907 R34 2.07089 0.00012 -0.00028 -0.00005 -0.00033 2.07056 R35 1.84092 -0.00046 0.00010 -0.00055 -0.00045 1.84046 R36 2.06619 0.00025 -0.00018 0.00074 0.00056 2.06675 R37 2.06836 0.00007 0.00009 0.00018 0.00027 2.06864 R38 2.06930 -0.00003 0.00010 -0.00024 -0.00013 2.06917 R39 1.83955 0.00284 -0.00081 0.00251 0.00170 1.84124 R40 1.83018 -0.00043 0.00003 -0.00089 -0.00085 1.82933 A1 1.93396 0.00025 -0.00119 0.00273 0.00152 1.93547 A2 1.97840 -0.00061 -0.00142 -0.00376 -0.00518 1.97322 A3 1.92248 0.00014 0.00068 -0.00061 0.00007 1.92255 A4 1.81732 0.00045 -0.00191 0.00109 -0.00083 1.81650 A5 1.90459 -0.00057 0.00205 -0.00373 -0.00167 1.90291 A6 1.90354 0.00033 0.00185 0.00432 0.00618 1.90971 A7 1.93062 -0.00030 0.00112 -0.00078 0.00033 1.93095 A8 1.93055 -0.00040 0.00114 -0.00210 -0.00094 1.92961 A9 1.91007 0.00003 -0.00056 -0.00385 -0.00440 1.90567 A10 1.93538 0.00054 -0.00173 -0.00053 -0.00226 1.93312 A11 1.90281 0.00006 0.00010 0.00210 0.00221 1.90503 A12 1.85252 0.00008 -0.00015 0.00537 0.00522 1.85773 A13 2.03263 0.00025 0.00082 0.00412 0.00493 2.03755 A14 1.94704 -0.00178 0.00046 -0.00160 -0.00115 1.94589 A15 1.93231 0.00095 -0.00204 0.00288 0.00083 1.93314 A16 1.88803 0.00057 0.00057 0.00492 0.00550 1.89353 A17 1.93716 0.00097 -0.00074 0.00303 0.00229 1.93945 A18 1.88686 0.00022 0.00050 -0.00236 -0.00186 1.88500 A19 1.86947 -0.00092 0.00141 -0.00718 -0.00577 1.86370 A20 1.92765 -0.00004 0.00083 -0.00183 -0.00103 1.92662 A21 1.87645 -0.00017 -0.00105 0.00035 -0.00070 1.87576 A22 1.88889 -0.00004 0.00027 -0.00015 0.00012 1.88901 A23 1.94478 0.00028 0.00079 0.00336 0.00416 1.94894 A24 1.90460 -0.00020 -0.00057 -0.00324 -0.00381 1.90079 A25 1.92060 0.00017 -0.00028 0.00151 0.00123 1.92183 A26 2.15135 -0.00068 -0.00177 -0.00456 -0.00713 2.14422 A27 2.05594 0.00022 -0.00080 -0.00134 -0.00293 2.05301 A28 2.06408 0.00045 -0.00031 -0.00000 -0.00112 2.06296 A29 1.93489 0.00006 -0.00010 -0.00092 -0.00106 1.93382 A30 1.88814 -0.00005 0.00726 0.00894 0.01621 1.90435 A31 1.88691 -0.00029 0.00152 -0.00064 0.00097 1.88787 A32 1.94017 -0.00018 -0.00016 -0.00084 -0.00110 1.93907 A33 1.95407 0.00024 -0.00018 0.00138 0.00113 1.95520 A34 1.85640 0.00022 -0.00825 -0.00787 -0.01613 1.84028 A35 1.94434 0.00118 -0.00054 0.00361 0.00308 1.94742 A36 1.88263 -0.00124 0.00108 -0.00445 -0.00338 1.87925 A37 1.90378 0.00008 -0.00053 0.00044 -0.00009 1.90369 A38 1.91096 0.00035 0.00031 0.00038 0.00070 1.91166 A39 1.89923 -0.00067 0.00040 -0.00159 -0.00119 1.89804 A40 1.92298 0.00032 -0.00075 0.00165 0.00090 1.92387 A41 1.84442 0.00018 0.00021 -0.00020 0.00001 1.84443 A42 1.93647 -0.00015 -0.00078 -0.00241 -0.00320 1.93327 A43 1.94513 0.00002 0.00071 0.00058 0.00129 1.94642 A44 1.89668 0.00011 -0.00123 -0.00081 -0.00205 1.89463 A45 1.92185 -0.00011 0.00085 -0.00136 -0.00052 1.92133 A46 1.89910 0.00010 -0.00042 0.00065 0.00023 1.89932 A47 1.86241 0.00004 0.00089 0.00361 0.00450 1.86691 A48 1.88412 0.00023 0.00045 0.00141 0.00186 1.88599 A49 2.01138 -0.00072 0.00028 -0.00168 -0.00142 2.00996 A50 2.14665 0.00016 -0.00059 -0.00045 -0.00106 2.14559 A51 2.12513 0.00056 0.00032 0.00205 0.00235 2.12749 A52 1.97692 0.00098 0.00470 0.01458 0.01927 1.99620 A53 2.14343 -0.00117 -0.00451 -0.01277 -0.01728 2.12615 A54 2.15954 0.00026 -0.00021 -0.00151 -0.00172 2.15782 A55 1.88660 0.00009 -0.00098 -0.00145 -0.00244 1.88416 A56 1.85088 -0.00133 0.00107 -0.00329 -0.00222 1.84866 A57 1.91055 -0.00024 -0.00081 -0.00132 -0.00213 1.90842 A58 1.92755 0.00039 0.00119 0.00238 0.00357 1.93111 A59 1.93178 0.00054 -0.00079 0.00150 0.00071 1.93248 A60 1.94666 0.00069 -0.00075 0.00039 -0.00037 1.94629 A61 1.89620 -0.00008 0.00010 0.00029 0.00039 1.89659 A62 1.82693 0.00038 -0.00174 0.00175 0.00001 1.82695 A63 1.90407 -0.00050 -0.00120 -0.00514 -0.00634 1.89773 A64 1.88941 0.00061 0.00077 0.00592 0.00668 1.89608 A65 1.99058 0.00006 0.00077 0.00052 0.00127 1.99185 A66 1.87693 -0.00024 0.00011 -0.00235 -0.00224 1.87470 A67 1.90230 0.00006 -0.00037 -0.00128 -0.00166 1.90065 A68 1.89733 -0.00000 -0.00009 0.00222 0.00211 1.89944 A69 1.85613 -0.00116 -0.00223 -0.00762 -0.00985 1.84628 A70 1.88716 0.00036 0.00051 0.00150 0.00201 1.88917 D1 0.90060 -0.00030 -0.00176 -0.00774 -0.00951 0.89109 D2 3.05198 -0.00009 -0.00239 -0.01042 -0.01281 3.03917 D3 -1.19620 -0.00020 -0.00224 -0.00740 -0.00964 -1.20583 D4 2.93642 0.00006 -0.00591 -0.00694 -0.01285 2.92357 D5 -1.19539 0.00027 -0.00654 -0.00962 -0.01615 -1.21154 D6 0.83962 0.00015 -0.00638 -0.00660 -0.01298 0.82664 D7 -1.20861 0.00016 -0.00400 -0.00444 -0.00845 -1.21706 D8 0.94277 0.00037 -0.00463 -0.00712 -0.01175 0.93102 D9 2.97778 0.00025 -0.00448 -0.00410 -0.00858 2.96920 D10 -0.98528 0.00006 -0.00019 0.01076 0.01058 -0.97470 D11 -3.11812 0.00037 0.00332 0.01314 0.01646 -3.10165 D12 1.13449 0.00002 0.00124 0.00929 0.01054 1.14503 D13 2.78717 -0.00019 -0.01453 0.03072 0.01619 2.80336 D14 -1.32942 0.00048 -0.01666 0.03560 0.01893 -1.31048 D15 0.71405 0.00024 -0.01577 0.03146 0.01568 0.72974 D16 -1.39276 0.00008 -0.01802 0.03270 0.01468 -1.37808 D17 0.77383 0.00075 -0.02015 0.03758 0.01743 0.79126 D18 2.81730 0.00051 -0.01926 0.03344 0.01418 2.83148 D19 0.63855 -0.00019 -0.01579 0.03092 0.01513 0.65368 D20 2.80514 0.00047 -0.01793 0.03580 0.01787 2.82302 D21 -1.43457 0.00024 -0.01703 0.03166 0.01463 -1.41994 D22 -0.90268 0.00013 0.00131 -0.00350 -0.00218 -0.90486 D23 -3.02794 -0.00008 0.00051 -0.00673 -0.00621 -3.03415 D24 1.18123 -0.00016 0.00127 -0.00863 -0.00735 1.17388 D25 -3.05126 0.00047 0.00027 0.00009 0.00037 -3.05090 D26 1.10667 0.00026 -0.00053 -0.00314 -0.00367 1.10301 D27 -0.96735 0.00018 0.00023 -0.00503 -0.00480 -0.97216 D28 1.19845 0.00002 0.00139 -0.00739 -0.00600 1.19246 D29 -0.92680 -0.00019 0.00059 -0.01062 -0.01003 -0.93683 D30 -3.00082 -0.00027 0.00135 -0.01252 -0.01117 -3.01199 D31 2.10468 0.00012 -0.03059 -0.03904 -0.06967 2.03500 D32 -1.20460 0.00005 -0.05462 -0.08057 -0.13514 -1.33974 D33 -2.02989 -0.00016 -0.02955 -0.04187 -0.07148 -2.10137 D34 0.94402 -0.00023 -0.05359 -0.08340 -0.13694 0.80708 D35 0.03435 0.00025 -0.03044 -0.03648 -0.06697 -0.03262 D36 3.00826 0.00018 -0.05448 -0.07800 -0.13243 2.87583 D37 1.00460 0.00002 0.00188 -0.00448 -0.00261 1.00199 D38 3.13615 -0.00019 0.00632 -0.00022 0.00611 -3.14093 D39 -1.14342 -0.00011 0.00116 -0.00519 -0.00398 -1.14740 D40 3.09176 0.00027 0.00384 0.01520 0.01904 3.11080 D41 -1.09373 0.00061 0.00459 0.01499 0.01958 -1.07415 D42 0.99487 0.00031 0.00402 0.01463 0.01864 1.01352 D43 0.92789 -0.00037 0.00671 0.01041 0.01711 0.94501 D44 3.02559 -0.00004 0.00746 0.01020 0.01765 3.04324 D45 -1.16899 -0.00033 0.00689 0.00983 0.01672 -1.15227 D46 -1.11761 0.00006 0.00512 0.01880 0.02393 -1.09368 D47 0.98009 0.00039 0.00587 0.01860 0.02447 1.00456 D48 3.06870 0.00010 0.00530 0.01823 0.02353 3.09223 D49 -0.78014 0.00060 -0.00330 -0.01248 -0.01579 -0.79593 D50 1.39209 -0.00031 -0.00474 -0.01027 -0.01501 1.37708 D51 -2.83499 -0.00006 -0.00371 -0.01573 -0.01944 -2.85443 D52 0.92323 0.00011 -0.00129 0.01060 0.00932 0.93256 D53 3.07167 -0.00012 -0.00026 0.00753 0.00727 3.07895 D54 -1.16406 0.00001 0.00049 0.01177 0.01226 -1.15180 D55 3.00762 0.00005 -0.00155 0.01201 0.01047 3.01809 D56 -1.12712 -0.00018 -0.00051 0.00893 0.00842 -1.11870 D57 0.92033 -0.00005 0.00023 0.01318 0.01341 0.93374 D58 -1.15115 0.00031 -0.00177 0.01389 0.01213 -1.13901 D59 0.99729 0.00008 -0.00073 0.01082 0.01008 1.00738 D60 3.04475 0.00021 0.00001 0.01506 0.01507 3.05982 D61 -3.06957 -0.00007 -0.00057 -0.01138 -0.01196 -3.08152 D62 1.09908 -0.00008 -0.00139 -0.01138 -0.01276 1.08633 D63 -1.01602 -0.00013 -0.00101 -0.01054 -0.01154 -1.02757 D64 3.03948 -0.00007 -0.00724 -0.00735 -0.01459 3.02489 D65 -0.10970 -0.00022 -0.00633 -0.01892 -0.02524 -0.13494 D66 0.06631 0.00002 0.01693 0.03448 0.05139 0.11770 D67 -3.08288 -0.00013 0.01784 0.02291 0.04075 -3.04213 D68 -0.95201 -0.00012 -0.00016 -0.00641 -0.00657 -0.95858 D69 -3.11381 0.00003 -0.00111 -0.00450 -0.00562 -3.11943 D70 1.13383 -0.00002 -0.00242 -0.00846 -0.01088 1.12295 D71 -3.05291 0.00002 -0.00912 -0.01652 -0.02564 -3.07855 D72 1.06848 0.00017 -0.01008 -0.01462 -0.02470 1.04378 D73 -0.96706 0.00012 -0.01139 -0.01858 -0.02996 -0.99702 D74 1.15672 -0.00029 0.00159 -0.00691 -0.00530 1.15142 D75 -1.00508 -0.00014 0.00063 -0.00501 -0.00436 -1.00944 D76 -3.04062 -0.00019 -0.00067 -0.00896 -0.00962 -3.05024 D77 0.51691 -0.00089 -0.07614 -0.14959 -0.22580 0.29111 D78 -2.70897 0.00001 -0.07631 -0.14578 -0.22217 -2.93114 D79 2.64522 -0.00096 -0.07163 -0.14535 -0.21699 2.42824 D80 -0.58066 -0.00006 -0.07180 -0.14154 -0.21335 -0.79401 D81 -1.50666 -0.00064 -0.07733 -0.14920 -0.22644 -1.73310 D82 1.55064 0.00026 -0.07750 -0.14539 -0.22281 1.32784 D83 2.82564 0.00065 -0.00643 0.05652 0.05008 2.87572 D84 0.68932 0.00062 -0.00722 0.05722 0.05002 0.73934 D85 -1.43314 0.00056 -0.00143 0.06258 0.06113 -1.37201 D86 3.02793 -0.00061 -0.01308 -0.00663 -0.01972 3.00821 D87 0.94336 -0.00037 -0.01233 -0.00584 -0.01818 0.92518 D88 -1.14366 -0.00036 -0.01268 -0.00684 -0.01952 -1.16318 D89 0.94702 -0.00003 -0.01429 -0.00361 -0.01790 0.92912 D90 -1.13755 0.00021 -0.01354 -0.00282 -0.01636 -1.15391 D91 3.05862 0.00022 -0.01389 -0.00381 -0.01770 3.04092 D92 -1.15569 -0.00022 -0.01381 -0.00488 -0.01869 -1.17438 D93 3.04292 0.00002 -0.01306 -0.00408 -0.01715 3.02578 D94 0.95591 0.00003 -0.01341 -0.00508 -0.01849 0.93742 D95 -2.82094 -0.00093 0.00767 -0.02479 -0.01712 -2.83806 D96 -0.70236 -0.00006 0.00786 -0.02289 -0.01502 -0.71739 D97 1.38582 -0.00047 0.00809 -0.02359 -0.01550 1.37032 D98 2.16593 -0.00004 0.00686 0.00881 0.01567 2.18160 D99 -2.07968 -0.00026 0.00676 0.00650 0.01324 -2.06644 D100 0.03456 0.00022 0.00770 0.01394 0.02164 0.05620 D101 -0.96818 0.00012 0.00596 0.02024 0.02621 -0.94197 D102 1.06940 -0.00010 0.00586 0.01792 0.02377 1.09318 D103 -3.09954 0.00037 0.00680 0.02536 0.03218 -3.06737 D104 3.04428 0.00062 -0.00865 -0.00406 -0.01269 3.03159 D105 -0.01213 -0.00022 -0.00824 -0.00730 -0.01556 -0.02769 D106 -2.88197 0.00017 0.02550 0.02729 0.05279 -2.82918 D107 -0.81137 -0.00060 0.02475 0.02457 0.04932 -0.76205 D108 1.30199 0.00014 0.02382 0.02624 0.05005 1.35205 Item Value Threshold Converged? Maximum Force 0.002840 0.002500 NO RMS Force 0.000554 0.001667 YES Maximum Displacement 0.418440 0.010000 NO RMS Displacement 0.062266 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544340 0.000000 3 O 1.446360 2.463780 0.000000 4 C 1.539552 2.572461 2.354873 0.000000 5 C 2.532187 1.534972 2.866209 3.907726 0.000000 6 N 2.461424 1.449604 3.730661 3.090807 2.456596 7 C 2.415184 2.913679 1.389923 3.668678 2.524328 8 C 2.542558 3.902042 3.044268 1.536568 5.072071 9 O 2.436391 3.133851 2.616614 1.419877 4.384518 10 C 2.901046 2.518862 2.408646 4.249089 1.532750 11 O 3.755412 2.384639 4.145577 4.936161 1.421342 12 C 3.521043 2.478126 4.764037 3.680114 3.543798 13 C 3.742557 4.321498 2.386716 4.707970 3.891303 14 O 2.873247 3.534085 2.283856 4.212372 3.016363 15 C 3.901210 5.086735 4.355956 2.533207 6.397898 16 O 2.907448 4.155353 3.726116 2.390214 5.219727 17 C 4.754870 3.816996 6.095432 4.871604 4.683226 18 O 3.851025 2.833519 4.899692 3.739399 3.982892 19 O 4.010070 4.901432 2.575233 4.570485 4.842619 20 O 4.783924 5.138780 3.515185 5.858169 4.394789 21 O 4.904248 6.218629 5.279048 3.745381 7.428774 22 H 1.094728 2.179085 2.079153 2.165481 2.856690 23 H 2.166209 1.094034 2.784241 2.715839 2.157503 24 H 2.153365 2.665619 3.290887 1.094492 4.160654 25 H 2.810054 2.153265 3.267266 4.280947 1.104384 26 H 2.889906 2.116345 4.161022 3.689783 2.673145 27 H 2.759451 4.264853 2.725070 2.164092 5.201438 28 H 2.455548 3.282506 2.072409 1.926235 4.262345 29 H 3.901229 3.484507 3.347915 5.306676 2.187634 30 H 3.294550 2.787691 2.696210 4.375702 2.149250 31 H 4.469204 3.233546 4.691253 5.761126 1.953532 32 H 3.648294 4.005424 3.102511 5.075352 3.120915 33 H 4.167371 5.101960 4.895912 2.714264 6.533835 34 H 4.240543 5.377305 4.423616 2.841168 6.664683 35 H 3.844303 5.125618 4.526339 3.197919 6.177785 36 H 5.221388 4.494156 6.594682 5.019577 5.558124 37 H 5.550972 4.404612 6.805976 5.763984 5.056369 38 H 4.816370 4.009239 6.193847 5.104791 4.706394 39 H 4.981032 5.822524 3.542667 5.519736 5.653781 40 H 5.712642 6.940279 6.149626 4.442967 8.224766 6 7 8 9 10 6 N 0.000000 7 C 4.226743 0.000000 8 C 4.295757 4.321935 0.000000 9 O 3.915066 3.932128 2.439162 0.000000 10 C 3.801453 1.534557 5.275838 4.419650 0.000000 11 O 2.854203 3.786017 6.250548 5.247872 2.445028 12 C 1.371862 5.388309 4.952664 4.252550 4.847416 13 C 5.700457 1.537825 5.168850 4.637497 2.533558 14 O 4.544877 1.429943 4.527182 4.847709 2.458732 15 C 5.338135 5.700419 1.526638 2.894387 6.609429 16 O 4.193102 4.776939 1.422876 3.649320 5.675712 17 C 2.442509 6.667015 5.924354 5.602210 6.117918 18 O 2.280519 5.627575 5.136066 3.895741 5.051239 19 O 6.260740 2.423736 4.766546 4.315800 3.631851 20 O 6.501750 2.408013 6.362802 5.768609 2.914051 21 O 6.411514 6.523274 2.364238 4.247778 7.600920 22 H 2.672171 2.729361 2.617211 3.350381 3.358561 23 H 2.048400 3.351437 4.215531 2.776492 2.815964 24 H 2.664989 4.500677 2.144405 2.027655 4.825825 25 H 2.658551 2.797074 5.216773 5.029775 2.160093 26 H 1.009862 4.482802 4.655951 4.708135 4.102909 27 H 4.930963 3.905001 1.102364 2.742038 5.099331 28 H 4.339358 3.319377 2.723595 0.973345 3.968093 29 H 4.627953 2.171125 6.250319 5.501146 1.096801 30 H 4.136226 2.154307 5.540686 4.200413 1.095888 31 H 3.710029 4.058207 7.003789 6.081148 2.625029 32 H 4.965776 1.960149 5.474248 5.679486 2.499243 33 H 5.090960 6.249629 2.157262 3.125423 6.961076 34 H 5.823874 5.786248 2.170409 2.642124 6.693127 35 H 5.130464 5.573605 1.917113 4.314092 6.573549 36 H 3.180355 7.335424 5.944885 5.709632 6.923280 37 H 3.140213 7.257199 6.917442 6.357567 6.503159 38 H 2.563128 6.666036 5.985802 6.049022 6.194692 39 H 7.201472 3.237770 5.651436 5.181407 4.329043 40 H 7.030195 7.428998 3.196659 4.837988 8.453783 11 12 13 14 15 11 O 0.000000 12 C 3.515233 0.000000 13 C 4.971085 6.783519 0.000000 14 O 4.352048 5.860624 2.362316 0.000000 15 C 7.463489 5.682505 6.397471 6.017562 0.000000 16 O 6.409010 4.947757 5.821498 4.589800 2.409884 17 C 4.516110 1.520057 8.127209 6.928434 6.555260 18 O 3.842786 1.222679 6.868312 6.355653 5.666297 19 O 5.980324 7.260374 1.343330 3.171321 5.792775 20 O 5.281966 7.593830 1.211825 2.969468 7.608719 21 O 8.588596 6.850244 7.131706 6.594299 1.434442 22 H 4.153443 3.886847 4.108997 2.601756 4.094642 23 H 2.575180 2.505869 4.532253 4.284680 5.181036 24 H 4.982261 2.939661 5.666439 4.982127 2.770779 25 H 2.078324 3.910874 4.225543 2.724182 6.635596 26 H 3.108944 2.052100 6.013083 4.490323 5.790248 27 H 6.483130 5.739582 4.492463 4.077787 2.151217 28 H 5.220599 4.870371 3.794450 4.342508 3.370975 29 H 2.767545 5.690560 2.776371 2.711900 7.626928 30 H 2.642245 4.945981 2.735140 3.383680 6.720503 31 H 0.970138 4.418156 5.109725 4.490857 8.282719 32 H 4.286281 6.289769 2.661287 0.970495 6.972597 33 H 7.458730 5.198155 7.101951 6.597922 1.100196 34 H 7.688215 6.106325 6.277772 6.309367 1.095692 35 H 7.380767 5.814440 6.494404 5.309537 2.380594 36 H 5.488274 2.138799 8.763836 7.622206 6.331127 37 H 4.574371 2.138325 8.689654 7.583114 7.551683 38 H 4.668463 2.206817 8.181462 6.699056 6.742948 39 H 6.725276 8.195500 1.861703 3.879656 6.598135 40 H 9.323894 7.320415 8.037018 7.541105 1.965715 16 17 18 19 20 16 O 0.000000 17 C 5.623141 0.000000 18 O 5.438047 2.401989 0.000000 19 O 5.620708 8.640554 7.238693 0.000000 20 O 6.945819 8.909587 7.692383 2.253079 0.000000 21 O 2.688211 7.576491 6.967157 6.435701 8.323467 22 H 2.443893 4.862608 4.487763 4.430755 5.092662 23 H 4.747544 4.005107 2.354257 5.004820 5.340546 24 H 2.593971 3.992039 3.031668 5.627882 6.773267 25 H 5.081515 4.792636 4.613897 5.218597 4.676587 26 H 4.253101 2.545538 3.159414 6.658052 6.752402 27 H 2.079552 6.807370 5.900722 3.925472 5.683556 28 H 3.975525 6.280476 4.560716 3.382505 4.927122 29 H 6.557575 6.857532 5.958528 4.063895 2.693037 30 H 6.160484 6.328187 4.882671 3.660820 3.091251 31 H 7.112011 5.290706 4.788354 6.253954 5.204780 32 H 5.466945 7.296449 6.829136 3.711014 2.867196 33 H 2.711096 5.921800 5.152864 6.621114 8.304063 34 H 3.360231 7.124036 5.888255 5.526551 7.479871 35 H 0.973931 6.390772 6.279682 6.157353 7.623758 36 H 5.650146 1.093676 2.687455 9.140590 9.629965 37 H 6.679530 1.094675 2.737432 9.293110 9.378937 38 H 5.441678 1.094957 3.313045 8.750455 8.937591 39 H 6.513451 9.587462 8.139916 0.974344 2.280849 40 H 3.470631 7.954070 7.374893 7.308695 9.235344 21 22 23 24 25 21 O 0.000000 22 H 4.838685 0.000000 23 H 6.456138 3.069105 0.000000 24 H 4.004697 2.624242 2.762319 0.000000 25 H 7.510457 2.693225 3.055029 4.508171 0.000000 26 H 6.703278 2.711151 2.945376 3.301747 2.448808 27 H 2.655866 2.820030 4.592129 3.054623 5.335353 28 H 4.577887 3.383100 2.975734 2.802773 4.925553 29 H 8.550897 4.188272 3.823364 5.880619 2.500341 30 H 7.829636 4.013866 2.640847 4.940623 3.057649 31 H 9.356974 4.758729 3.489340 5.877321 2.314106 32 H 7.550930 3.369865 4.759176 5.779176 2.700941 33 H 2.094024 4.383624 5.138325 2.499615 6.790539 34 H 2.100225 4.651840 5.280484 3.229115 7.048556 35 H 2.116535 3.367237 5.685301 3.379348 6.005151 36 H 7.315109 5.346392 4.584510 4.007942 5.702500 37 H 8.623112 5.728174 4.467679 4.925174 5.225370 38 H 7.617161 4.678591 4.464933 4.299482 4.558951 39 H 7.163508 5.377121 5.886778 6.581985 6.021423 40 H 0.968037 5.685761 7.108299 4.543168 8.335030 26 27 28 29 30 26 H 0.000000 27 H 5.262239 0.000000 28 H 5.077344 2.630716 0.000000 29 H 4.778520 5.998792 4.999227 0.000000 30 H 4.649473 5.381244 3.715406 1.762223 0.000000 31 H 3.793776 7.145929 5.957777 2.539922 2.918032 32 H 4.818262 5.048164 5.163966 2.343873 3.502283 33 H 5.567825 3.059718 3.843333 8.011340 7.042546 34 H 6.404139 2.452467 3.014502 7.722850 6.644912 35 H 5.155088 2.403180 4.629229 7.433969 7.055404 36 H 3.368397 6.926106 6.501240 7.740110 7.078472 37 H 3.250121 7.764906 7.000596 7.153202 6.637437 38 H 2.224651 6.835756 6.665379 6.852250 6.585246 39 H 7.590018 4.750453 4.224349 4.587981 4.294695 40 H 7.346491 3.583368 5.261611 9.430164 8.632573 31 32 33 34 35 31 H 0.000000 32 H 4.212299 0.000000 33 H 8.335024 7.519541 0.000000 34 H 8.509243 7.264680 1.783994 0.000000 35 H 8.073471 6.192601 2.750084 3.395389 0.000000 36 H 6.309147 8.083335 5.552489 6.913857 6.310922 37 H 5.266945 7.854105 6.912411 8.052688 7.468528 38 H 5.338347 7.017541 6.176058 7.434275 6.180037 39 H 6.914199 4.274602 7.469747 6.258929 6.992290 40 H 10.128524 8.497247 2.249106 2.460513 2.851456 36 37 38 39 40 36 H 0.000000 37 H 1.763793 0.000000 38 H 1.780680 1.780723 0.000000 39 H 10.099759 10.214208 9.700458 0.000000 40 H 7.567058 8.993637 8.040359 8.018357 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140517 -0.086771 0.272290 2 6 0 0.155599 1.417375 -0.077431 3 8 0 -1.085611 -0.708580 -0.177066 4 6 0 1.247807 -0.883010 -0.441946 5 6 0 -1.133365 2.097677 0.404132 6 7 0 1.321281 2.061433 0.495041 7 6 0 -2.273801 -0.150941 0.280240 8 6 0 1.518834 -2.223279 0.258957 9 8 0 0.924705 -1.077599 -1.810811 10 6 0 -2.361731 1.332829 -0.101283 11 8 0 -1.114475 3.435644 -0.075142 12 6 0 2.303589 2.638184 -0.269444 13 6 0 -3.457636 -0.942807 -0.299753 14 8 0 -2.342186 -0.345751 1.695199 15 6 0 2.586049 -3.033664 -0.472447 16 8 0 1.961144 -1.937776 1.580859 17 6 0 3.363647 3.400992 0.508358 18 8 0 2.344357 2.535797 -1.487146 19 8 0 -3.129873 -2.149061 -0.791747 20 8 0 -4.596049 -0.533504 -0.229013 21 8 0 2.872643 -4.158317 0.370550 22 1 0 0.234250 -0.223374 1.354410 23 1 0 0.239056 1.533519 -1.162077 24 1 0 2.170440 -0.294824 -0.415536 25 1 0 -1.136363 2.089879 1.508484 26 1 0 1.306165 2.263481 1.484369 27 1 0 0.586004 -2.809982 0.287499 28 1 0 -0.007527 -1.357197 -1.823853 29 1 0 -3.292451 1.766380 0.284419 30 1 0 -2.398966 1.415493 -1.193414 31 1 0 -1.899035 3.889912 0.270220 32 1 0 -3.031168 0.241403 2.045076 33 1 0 3.483536 -2.412705 -0.611584 34 1 0 2.223261 -3.351133 -1.456388 35 1 0 2.381789 -2.762295 1.883793 36 1 0 4.347732 3.005362 0.241558 37 1 0 3.337496 4.450535 0.198377 38 1 0 3.243962 3.350515 1.595583 39 1 0 -3.972800 -2.577001 -1.027732 40 1 0 3.721366 -4.534322 0.095987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3021325 0.2633781 0.1616298 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.2731048844 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.33946995 A.U. after 15 cycles Convg = 0.5172D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002425110 RMS 0.000442154 Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 6.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00057 0.00233 0.00431 0.00479 0.00483 Eigenvalues --- 0.00517 0.00848 0.01154 0.01326 0.01340 Eigenvalues --- 0.01367 0.01487 0.01509 0.01559 0.02159 Eigenvalues --- 0.02272 0.02638 0.02660 0.02978 0.03076 Eigenvalues --- 0.03989 0.04085 0.04272 0.04284 0.04386 Eigenvalues --- 0.04640 0.04817 0.05058 0.05077 0.05111 Eigenvalues --- 0.05521 0.05703 0.05820 0.06093 0.06221 Eigenvalues --- 0.06868 0.07229 0.07287 0.07364 0.07452 Eigenvalues --- 0.07943 0.07956 0.08081 0.09003 0.11062 Eigenvalues --- 0.11228 0.11469 0.13499 0.14003 0.14927 Eigenvalues --- 0.15735 0.15843 0.15945 0.15998 0.16006 Eigenvalues --- 0.16009 0.16036 0.16079 0.16138 0.16577 Eigenvalues --- 0.16822 0.17549 0.17691 0.18158 0.19196 Eigenvalues --- 0.19398 0.19941 0.21407 0.22226 0.23535 Eigenvalues --- 0.24373 0.24910 0.25027 0.25123 0.26485 Eigenvalues --- 0.26735 0.26866 0.27075 0.27738 0.29622 Eigenvalues --- 0.30873 0.34069 0.34249 0.34282 0.34331 Eigenvalues --- 0.34398 0.34403 0.34518 0.34545 0.34573 Eigenvalues --- 0.34587 0.34668 0.34679 0.36208 0.37400 Eigenvalues --- 0.37651 0.39346 0.41241 0.41276 0.41381 Eigenvalues --- 0.41777 0.42285 0.45650 0.51284 0.51337 Eigenvalues --- 0.51393 0.51499 0.51872 0.61842 0.65727 Eigenvalues --- 0.72507 0.83466 0.93993 1.013601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.51134 -0.63537 -0.56505 0.68908 Cosine: 0.654 > 0.500 Length: 1.531 GDIIS step was calculated using 4 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05490227 RMS(Int)= 0.00823179 Iteration 2 RMS(Cart)= 0.01376565 RMS(Int)= 0.00031091 Iteration 3 RMS(Cart)= 0.00040747 RMS(Int)= 0.00015525 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00015525 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91838 0.00039 0.00030 0.00125 0.00157 2.91995 R2 2.73322 -0.00011 -0.00173 -0.00010 -0.00185 2.73138 R3 2.90933 -0.00013 0.00061 0.00146 0.00207 2.91140 R4 2.06874 -0.00007 0.00028 -0.00086 -0.00058 2.06815 R5 2.90068 0.00031 -0.00158 -0.00313 -0.00469 2.89599 R6 2.73935 0.00196 0.00400 0.00353 0.00753 2.74689 R7 2.06743 0.00016 -0.00058 -0.00009 -0.00067 2.06676 R8 2.62657 -0.00045 -0.00356 -0.00706 -0.01063 2.61594 R9 2.90369 -0.00040 -0.00217 -0.00120 -0.00337 2.90032 R10 2.68318 -0.00014 0.00323 0.00089 0.00412 2.68730 R11 2.06829 -0.00025 -0.00057 -0.00076 -0.00133 2.06696 R12 2.89648 0.00028 -0.00214 -0.00097 -0.00310 2.89338 R13 2.68595 -0.00029 -0.00023 0.00062 0.00038 2.68633 R14 2.08698 -0.00009 0.00064 0.00011 0.00075 2.08773 R15 2.59244 0.00206 0.00220 0.00037 0.00257 2.59501 R16 1.90836 0.00082 0.00393 0.00100 0.00493 1.91329 R17 2.89989 0.00001 -0.00103 0.00271 0.00165 2.90155 R18 2.90607 0.00140 0.00173 -0.00290 -0.00118 2.90489 R19 2.70220 -0.00051 0.00300 0.00274 0.00573 2.70793 R20 2.88493 -0.00041 -0.00037 -0.00373 -0.00410 2.88083 R21 2.68885 0.00018 0.00088 -0.00087 0.00001 2.68885 R22 2.08317 0.00028 0.00054 0.00061 0.00115 2.08431 R23 1.83936 -0.00011 -0.00028 0.00006 -0.00022 1.83913 R24 2.07265 0.00010 0.00037 -0.00033 0.00003 2.07269 R25 2.07093 0.00004 0.00015 0.00132 0.00147 2.07240 R26 1.83330 -0.00004 -0.00046 -0.00011 -0.00057 1.83272 R27 2.87249 0.00123 0.00337 0.00060 0.00397 2.87646 R28 2.31053 -0.00024 -0.00116 0.00035 -0.00081 2.30972 R29 2.53853 -0.00014 -0.00251 -0.00412 -0.00663 2.53189 R30 2.29002 0.00143 -0.00055 0.00184 0.00129 2.29131 R31 1.83397 0.00020 -0.00026 0.00040 0.00014 1.83411 R32 2.71070 -0.00005 0.00022 0.00084 0.00106 2.71176 R33 2.07907 -0.00002 0.00044 -0.00058 -0.00014 2.07893 R34 2.07056 0.00022 0.00024 0.00043 0.00067 2.07123 R35 1.84046 -0.00018 -0.00134 -0.00007 -0.00141 1.83906 R36 2.06675 0.00011 0.00102 0.00032 0.00134 2.06809 R37 2.06864 0.00003 0.00008 0.00008 0.00016 2.06880 R38 2.06917 -0.00008 -0.00035 -0.00030 -0.00065 2.06852 R39 1.84124 0.00243 0.00452 0.00210 0.00662 1.84787 R40 1.82933 -0.00010 -0.00080 -0.00036 -0.00116 1.82817 A1 1.93547 0.00034 0.00217 0.00413 0.00621 1.94168 A2 1.97322 0.00009 -0.00261 -0.00541 -0.00798 1.96524 A3 1.92255 -0.00012 0.00106 -0.00144 -0.00037 1.92218 A4 1.81650 -0.00030 -0.00244 -0.00023 -0.00263 1.81387 A5 1.90291 -0.00008 -0.00223 -0.00053 -0.00274 1.90017 A6 1.90971 0.00005 0.00388 0.00372 0.00760 1.91731 A7 1.93095 -0.00021 -0.00241 0.00068 -0.00181 1.92914 A8 1.92961 -0.00025 -0.00504 -0.00258 -0.00762 1.92198 A9 1.90567 0.00010 -0.00103 -0.00152 -0.00251 1.90316 A10 1.93312 0.00030 0.00274 -0.00208 0.00067 1.93380 A11 1.90503 0.00006 0.00223 0.00220 0.00442 1.90945 A12 1.85773 0.00002 0.00380 0.00346 0.00723 1.86497 A13 2.03755 -0.00036 0.00124 0.00412 0.00522 2.04277 A14 1.94589 -0.00062 -0.00320 0.00013 -0.00306 1.94282 A15 1.93314 0.00032 -0.00005 -0.00029 -0.00033 1.93281 A16 1.89353 0.00006 0.00350 0.00265 0.00616 1.89969 A17 1.93945 0.00025 0.00572 -0.00024 0.00548 1.94493 A18 1.88500 0.00029 -0.00278 0.00281 0.00006 1.88506 A19 1.86370 -0.00028 -0.00335 -0.00511 -0.00845 1.85525 A20 1.92662 -0.00009 -0.00207 -0.00162 -0.00373 1.92289 A21 1.87576 0.00010 0.00016 -0.00133 -0.00112 1.87464 A22 1.88901 -0.00004 -0.00209 0.00130 -0.00084 1.88817 A23 1.94894 -0.00002 0.00328 0.00170 0.00499 1.95392 A24 1.90079 -0.00005 -0.00222 -0.00222 -0.00445 1.89634 A25 1.92183 0.00010 0.00284 0.00221 0.00505 1.92688 A26 2.14422 0.00049 -0.00557 -0.00257 -0.00762 2.13661 A27 2.05301 -0.00029 0.00024 -0.00590 -0.00511 2.04790 A28 2.06296 -0.00019 0.00275 -0.00352 -0.00027 2.06269 A29 1.93382 0.00057 0.00008 0.00262 0.00271 1.93653 A30 1.90435 -0.00036 -0.00434 0.01265 0.00829 1.91264 A31 1.88787 -0.00044 -0.00277 -0.00293 -0.00587 1.88201 A32 1.93907 -0.00067 -0.00007 -0.00543 -0.00520 1.93387 A33 1.95520 -0.00033 0.00172 -0.00271 -0.00079 1.95441 A34 1.84028 0.00125 0.00497 -0.00402 0.00098 1.84126 A35 1.94742 0.00053 0.00689 0.00166 0.00855 1.95597 A36 1.87925 -0.00054 -0.00959 0.00140 -0.00818 1.87107 A37 1.90369 0.00008 0.00234 0.00157 0.00393 1.90762 A38 1.91166 0.00011 0.00218 -0.00268 -0.00050 1.91116 A39 1.89804 -0.00041 -0.00313 -0.00368 -0.00681 1.89124 A40 1.92387 0.00024 0.00134 0.00184 0.00318 1.92705 A41 1.84443 0.00012 0.00174 -0.00164 0.00010 1.84453 A42 1.93327 -0.00023 -0.00285 -0.00180 -0.00476 1.92851 A43 1.94642 0.00003 -0.00099 -0.00035 -0.00135 1.94507 A44 1.89463 0.00026 0.00209 0.00090 0.00303 1.89766 A45 1.92133 -0.00004 -0.00041 -0.00250 -0.00287 1.91846 A46 1.89932 -0.00001 0.00074 -0.00019 0.00057 1.89989 A47 1.86691 -0.00000 0.00167 0.00421 0.00586 1.87277 A48 1.88599 -0.00019 0.00236 -0.00175 0.00061 1.88660 A49 2.00996 -0.00018 -0.00373 0.00014 -0.00361 2.00635 A50 2.14559 0.00023 0.00062 -0.00072 -0.00012 2.14547 A51 2.12749 -0.00005 0.00307 0.00046 0.00352 2.13101 A52 1.99620 0.00008 0.00378 0.01778 0.02054 2.01673 A53 2.12615 -0.00085 -0.00253 -0.01559 -0.01915 2.10700 A54 2.15782 0.00088 0.00007 0.00258 0.00163 2.15945 A55 1.88416 -0.00053 0.00122 -0.00876 -0.00753 1.87663 A56 1.84866 -0.00035 -0.00336 -0.00413 -0.00750 1.84116 A57 1.90842 0.00003 -0.00193 -0.00126 -0.00320 1.90522 A58 1.93111 -0.00014 0.00204 0.00056 0.00261 1.93372 A59 1.93248 0.00021 0.00182 0.00078 0.00257 1.93505 A60 1.94629 0.00025 0.00160 0.00262 0.00423 1.95052 A61 1.89659 -0.00001 -0.00025 0.00128 0.00103 1.89762 A62 1.82695 0.00004 0.00308 -0.00153 0.00155 1.82849 A63 1.89773 0.00008 -0.00550 -0.00214 -0.00764 1.89009 A64 1.89608 0.00011 0.00562 0.00276 0.00836 1.90444 A65 1.99185 -0.00023 0.00068 -0.00048 0.00016 1.99200 A66 1.87470 -0.00012 -0.00292 -0.00100 -0.00390 1.87080 A67 1.90065 0.00009 -0.00063 -0.00053 -0.00118 1.89947 A68 1.89944 0.00008 0.00256 0.00135 0.00385 1.90329 A69 1.84628 0.00046 -0.00836 -0.00035 -0.00871 1.83757 A70 1.88917 0.00006 0.00374 -0.00039 0.00335 1.89252 D1 0.89109 0.00007 -0.00190 -0.00847 -0.01037 0.88072 D2 3.03917 0.00013 -0.00355 -0.01244 -0.01600 3.02317 D3 -1.20583 0.00007 -0.00248 -0.01064 -0.01311 -1.21895 D4 2.92357 -0.00002 -0.00520 -0.00946 -0.01468 2.90889 D5 -1.21154 0.00004 -0.00685 -0.01343 -0.02030 -1.23184 D6 0.82664 -0.00003 -0.00578 -0.01163 -0.01742 0.80923 D7 -1.21706 0.00002 -0.00122 -0.00955 -0.01076 -1.22781 D8 0.93102 0.00008 -0.00287 -0.01352 -0.01638 0.91463 D9 2.96920 0.00002 -0.00180 -0.01172 -0.01350 2.95570 D10 -0.97470 0.00024 0.00678 0.01571 0.02253 -0.95217 D11 -3.10165 0.00014 0.01023 0.02012 0.03037 -3.07128 D12 1.14503 0.00026 0.00801 0.01620 0.02422 1.16925 D13 2.80336 -0.00003 0.00957 0.00814 0.01770 2.82106 D14 -1.31048 0.00007 0.01463 0.00770 0.02233 -1.28815 D15 0.72974 -0.00005 0.01264 0.00292 0.01557 0.74530 D16 -1.37808 0.00024 0.00919 0.01008 0.01926 -1.35881 D17 0.79126 0.00034 0.01426 0.00964 0.02390 0.81516 D18 2.83148 0.00022 0.01227 0.00487 0.01713 2.84861 D19 0.65368 0.00002 0.00715 0.01103 0.01818 0.67186 D20 2.82302 0.00012 0.01221 0.01060 0.02281 2.84583 D21 -1.41994 -0.00000 0.01022 0.00582 0.01605 -1.40389 D22 -0.90486 -0.00002 -0.00647 -0.00257 -0.00903 -0.91390 D23 -3.03415 -0.00001 -0.00935 -0.00284 -0.01219 -3.04633 D24 1.17388 -0.00016 -0.01166 -0.00543 -0.01710 1.15678 D25 -3.05090 0.00024 -0.00024 0.00169 0.00146 -3.04944 D26 1.10301 0.00025 -0.00312 0.00143 -0.00170 1.10131 D27 -0.97216 0.00010 -0.00543 -0.00116 -0.00661 -0.97876 D28 1.19246 0.00001 -0.00782 -0.00263 -0.01045 1.18200 D29 -0.93683 0.00002 -0.01070 -0.00290 -0.01360 -0.95043 D30 -3.01199 -0.00013 -0.01301 -0.00549 -0.01851 -3.03050 D31 2.03500 0.00019 0.02346 -0.06420 -0.04077 1.99424 D32 -1.33974 0.00023 0.02645 -0.12456 -0.09807 -1.43781 D33 -2.10137 -0.00005 0.01875 -0.06657 -0.04787 -2.14924 D34 0.80708 -0.00001 0.02174 -0.12693 -0.10518 0.70190 D35 -0.03262 0.00019 0.02516 -0.06301 -0.03786 -0.07048 D36 2.87583 0.00023 0.02815 -0.12337 -0.09517 2.78066 D37 1.00199 -0.00011 -0.00335 -0.01073 -0.01408 0.98791 D38 -3.14093 -0.00082 -0.00592 -0.00731 -0.01321 3.12905 D39 -1.14740 0.00023 -0.00370 -0.00707 -0.01091 -1.15831 D40 3.11080 0.00000 0.01900 -0.02083 -0.00181 3.10898 D41 -1.07415 0.00011 0.01962 -0.02223 -0.00261 -1.07677 D42 1.01352 0.00013 0.01698 -0.01832 -0.00134 1.01217 D43 0.94501 -0.00014 0.01719 -0.02037 -0.00317 0.94184 D44 3.04324 -0.00004 0.01781 -0.02177 -0.00396 3.03928 D45 -1.15227 -0.00002 0.01517 -0.01786 -0.00269 -1.15496 D46 -1.09368 -0.00011 0.01968 -0.01573 0.00396 -1.08972 D47 1.00456 -0.00001 0.02030 -0.01714 0.00316 1.00772 D48 3.09223 0.00001 0.01767 -0.01323 0.00443 3.09666 D49 -0.79593 0.00021 -0.00660 -0.01432 -0.02091 -0.81684 D50 1.37708 -0.00018 -0.00661 -0.01454 -0.02114 1.35594 D51 -2.85443 0.00013 -0.00880 -0.01433 -0.02314 -2.87757 D52 0.93256 -0.00001 0.01070 0.00690 0.01754 0.95010 D53 3.07895 -0.00020 0.00742 0.00215 0.00954 3.08849 D54 -1.15180 -0.00002 0.01017 0.00766 0.01782 -1.13398 D55 3.01809 0.00005 0.01166 0.00526 0.01689 3.03498 D56 -1.11870 -0.00014 0.00839 0.00051 0.00889 -1.10981 D57 0.93374 0.00004 0.01113 0.00602 0.01716 0.95090 D58 -1.13901 0.00013 0.01586 0.00764 0.02345 -1.11557 D59 1.00738 -0.00006 0.01258 0.00289 0.01544 1.02282 D60 3.05982 0.00012 0.01533 0.00839 0.02372 3.08354 D61 -3.08152 -0.00012 -0.00709 -0.01566 -0.02275 -3.10427 D62 1.08633 -0.00006 -0.00664 -0.01382 -0.02044 1.06589 D63 -1.02757 -0.00005 -0.00795 -0.01366 -0.02163 -1.04920 D64 3.02489 -0.00027 -0.00047 -0.01956 -0.02015 3.00474 D65 -0.13494 -0.00017 -0.00318 -0.02663 -0.02991 -0.16484 D66 0.11770 -0.00030 -0.00328 0.04142 0.03825 0.15595 D67 -3.04213 -0.00019 -0.00598 0.03435 0.02849 -3.01364 D68 -0.95858 -0.00019 -0.00584 -0.00153 -0.00733 -0.96591 D69 -3.11943 -0.00004 -0.00231 0.00192 -0.00036 -3.11979 D70 1.12295 -0.00001 -0.00452 -0.00163 -0.00613 1.11682 D71 -3.07855 0.00034 -0.00048 -0.01569 -0.01617 -3.09471 D72 1.04378 0.00049 0.00305 -0.01224 -0.00919 1.03459 D73 -0.99702 0.00052 0.00084 -0.01579 -0.01497 -1.01198 D74 1.15142 -0.00058 -0.00814 -0.00530 -0.01348 1.13794 D75 -1.00944 -0.00043 -0.00461 -0.00185 -0.00650 -1.01594 D76 -3.05024 -0.00040 -0.00682 -0.00540 -0.01228 -3.06252 D77 0.29111 -0.00103 -0.00479 -0.26481 -0.26921 0.02191 D78 -2.93114 0.00040 0.01496 -0.20114 -0.18616 -3.11730 D79 2.42824 -0.00100 -0.00729 -0.25651 -0.26361 2.16463 D80 -0.79401 0.00044 0.01245 -0.19283 -0.18057 -0.97458 D81 -1.73310 -0.00100 -0.00151 -0.26534 -0.26687 -1.99996 D82 1.32784 0.00044 0.01823 -0.20167 -0.18382 1.14402 D83 2.87572 0.00114 0.05321 0.12613 0.17931 3.05502 D84 0.73934 0.00094 0.05390 0.12659 0.18043 0.91978 D85 -1.37201 0.00115 0.04919 0.13730 0.18658 -1.18543 D86 3.00821 -0.00010 -0.02934 0.02304 -0.00628 3.00193 D87 0.92518 -0.00016 -0.02857 0.02511 -0.00347 0.92172 D88 -1.16318 -0.00008 -0.02830 0.02398 -0.00431 -1.16749 D89 0.92912 0.00017 -0.02313 0.02200 -0.00112 0.92800 D90 -1.15391 0.00011 -0.02236 0.02406 0.00170 -1.15221 D91 3.04092 0.00019 -0.02209 0.02294 0.00085 3.04177 D92 -1.17438 0.00007 -0.02417 0.02362 -0.00055 -1.17493 D93 3.02578 0.00000 -0.02340 0.02568 0.00227 3.02805 D94 0.93742 0.00009 -0.02313 0.02456 0.00142 0.93884 D95 -2.83806 -0.00041 -0.04514 -0.01427 -0.05941 -2.89747 D96 -0.71739 -0.00003 -0.04135 -0.01298 -0.05433 -0.77171 D97 1.37032 -0.00032 -0.04301 -0.01805 -0.06106 1.30926 D98 2.18160 0.00011 -0.00086 0.01916 0.01832 2.19992 D99 -2.06644 0.00007 -0.00422 0.01831 0.01404 -2.05240 D100 0.05620 0.00009 0.00356 0.02175 0.02532 0.08152 D101 -0.94197 -0.00000 0.00184 0.02616 0.02803 -0.91394 D102 1.09318 -0.00004 -0.00153 0.02531 0.02375 1.11693 D103 -3.06737 -0.00002 0.00626 0.02875 0.03503 -3.03234 D104 3.03159 0.00131 0.01792 0.03518 0.05364 3.08522 D105 -0.02769 -0.00006 -0.00174 -0.02887 -0.03115 -0.05884 D106 -2.82918 -0.00028 -0.02055 0.03935 0.01881 -2.81038 D107 -0.76205 -0.00033 -0.02386 0.03585 0.01197 -0.75008 D108 1.35205 -0.00004 -0.02182 0.03978 0.01797 1.37001 Item Value Threshold Converged? Maximum Force 0.002425 0.002500 YES RMS Force 0.000442 0.001667 YES Maximum Displacement 0.347006 0.010000 NO RMS Displacement 0.064140 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545170 0.000000 3 O 1.445384 2.468931 0.000000 4 C 1.540649 2.567258 2.352584 0.000000 5 C 2.529245 1.532491 2.864758 3.899910 0.000000 6 N 2.458820 1.453589 3.732195 3.090339 2.458334 7 C 2.413453 2.911492 1.384296 3.662694 2.519547 8 C 2.539337 3.898654 3.025458 1.534785 5.067091 9 O 2.438792 3.115259 2.626852 1.422060 4.360579 10 C 2.896926 2.512216 2.407099 4.233753 1.531111 11 O 3.753688 2.381782 4.152366 4.927812 1.421544 12 C 3.498079 2.477677 4.754088 3.638173 3.561805 13 C 3.744366 4.320865 2.388716 4.705573 3.884618 14 O 2.874313 3.529294 2.276959 4.220102 3.004119 15 C 3.901946 5.087466 4.341900 2.537269 6.394439 16 O 2.895864 4.150448 3.700356 2.381602 5.218083 17 C 4.747302 3.817814 6.093574 4.860498 4.690780 18 O 3.801001 2.830069 4.872658 3.637796 4.018340 19 O 4.022411 4.843231 2.581040 4.562331 4.780866 20 O 4.780515 5.165646 3.517597 5.862438 4.413629 21 O 4.892257 6.210436 5.248943 3.742067 7.415955 22 H 1.094420 2.179317 2.076098 2.171780 2.858676 23 H 2.164823 1.093680 2.794366 2.698678 2.158307 24 H 2.158368 2.669263 3.293340 1.093787 4.162515 25 H 2.797507 2.150765 3.246079 4.271676 1.104782 26 H 2.927585 2.118880 4.183110 3.751251 2.637852 27 H 2.758299 4.261751 2.703280 2.165883 5.195317 28 H 2.466166 3.276025 2.092070 1.928127 4.249378 29 H 3.898574 3.478352 3.343681 5.293954 2.185234 30 H 3.281860 2.774928 2.694333 4.343129 2.150630 31 H 4.466701 3.231140 4.689931 5.751790 1.953902 32 H 3.715628 4.104100 3.105155 5.127580 3.231246 33 H 4.169003 5.105361 4.886101 2.716350 6.534196 34 H 4.247806 5.380736 4.418513 2.851358 6.661439 35 H 3.823724 5.119607 4.477573 3.198075 6.164413 36 H 5.212024 4.498981 6.592545 5.008549 5.567200 37 H 5.541591 4.402136 6.803477 5.740921 5.069852 38 H 4.820072 4.012261 6.197237 5.117448 4.706802 39 H 4.994935 5.773182 3.551097 5.519103 5.596134 40 H 5.702651 6.934476 6.125654 4.442312 8.214036 6 7 8 9 10 6 N 0.000000 7 C 4.223813 0.000000 8 C 4.297939 4.311360 0.000000 9 O 3.905355 3.923530 2.443995 0.000000 10 C 3.800063 1.535432 5.261206 4.387263 0.000000 11 O 2.852888 3.786637 6.244712 5.221713 2.447932 12 C 1.373223 5.383183 4.908909 4.204541 4.854656 13 C 5.699757 1.537203 5.157507 4.636909 2.529235 14 O 4.533719 1.432977 4.539161 4.856112 2.461291 15 C 5.348177 5.688280 1.524470 2.906941 6.592147 16 O 4.188865 4.767249 1.422880 3.647816 5.668134 17 C 2.442648 6.664212 5.917287 5.580734 6.119495 18 O 2.281290 5.617794 5.023527 3.788540 5.070217 19 O 6.226653 2.436128 4.826169 4.235614 3.541274 20 O 6.515303 2.395324 6.326145 5.808774 2.960912 21 O 6.411194 6.498761 2.356226 4.259658 7.575497 22 H 2.659542 2.737388 2.627197 3.359188 3.366839 23 H 2.056926 3.350198 4.197849 2.740928 2.807261 24 H 2.673765 4.499948 2.142374 2.022782 4.818614 25 H 2.661710 2.776100 5.211002 5.007117 2.155651 26 H 1.012469 4.483301 4.738470 4.742923 4.079219 27 H 4.932847 3.893595 1.102971 2.752133 5.084053 28 H 4.340042 3.318353 2.718981 0.973227 3.944878 29 H 4.627348 2.169819 6.240319 5.468900 1.096819 30 H 4.131456 2.156070 5.505912 4.146126 1.096666 31 H 3.716035 4.051292 6.998708 6.048764 2.620605 32 H 5.082100 1.957788 5.507800 5.706070 2.564404 33 H 5.104456 6.240430 2.152958 3.132187 6.947146 34 H 5.837880 5.776826 2.170647 2.663250 6.674440 35 H 5.135930 5.534416 1.917680 4.323921 6.545298 36 H 3.182848 7.331543 5.930425 5.698068 6.926561 37 H 3.140857 7.257563 6.901250 6.314512 6.508130 38 H 2.562549 6.665191 6.010271 6.049207 6.193291 39 H 7.172375 3.245873 5.709100 5.122043 4.247006 40 H 7.030315 7.408135 3.188231 4.857254 8.431564 11 12 13 14 15 11 O 0.000000 12 C 3.548461 0.000000 13 C 4.971626 6.781186 0.000000 14 O 4.339045 5.848002 2.365054 0.000000 15 C 7.460454 5.642353 6.383082 6.027306 0.000000 16 O 6.404805 4.897645 5.810584 4.599506 2.407665 17 C 4.522930 1.522156 8.126264 6.918461 6.556389 18 O 3.921341 1.222249 6.862780 6.337194 5.544965 19 O 5.881064 7.181845 1.339820 3.316150 5.823667 20 O 5.336400 7.632288 1.212508 2.872415 7.581028 21 O 8.577135 6.802410 7.104140 6.590924 1.435003 22 H 4.151133 3.853741 4.118726 2.612747 4.103420 23 H 2.581640 2.510606 4.533905 4.281956 5.167260 24 H 4.982293 2.895960 5.667776 4.991121 2.774739 25 H 2.082380 3.932519 4.201504 2.690144 6.632201 26 H 3.036493 2.055273 6.012946 4.488321 5.882136 27 H 6.477087 5.701611 4.478809 4.093319 2.144717 28 H 5.208107 4.839841 3.799265 4.359278 3.366070 29 H 2.766225 5.704150 2.764337 2.713959 7.612684 30 H 2.656392 4.948841 2.737474 3.388030 6.681415 31 H 0.969835 4.460160 5.096849 4.474427 8.278640 32 H 4.396274 6.407564 2.565602 0.970567 6.996684 33 H 7.459247 5.157949 7.091188 6.607228 1.100124 34 H 7.686124 6.072926 6.266192 6.322643 1.096049 35 H 7.371160 5.783881 6.448232 5.282898 2.400784 36 H 5.502296 2.135516 8.763895 7.607448 6.327847 37 H 4.587580 2.146374 8.689946 7.581027 7.537266 38 H 4.656202 2.208531 8.181404 6.690926 6.779410 39 H 6.631732 8.127173 1.855280 4.000072 6.632532 40 H 9.315110 7.271798 8.015184 7.537563 1.968016 16 17 18 19 20 16 O 0.000000 17 C 5.610472 0.000000 18 O 5.323420 2.405829 0.000000 19 O 5.723745 8.591506 7.102231 0.000000 20 O 6.884606 8.931957 7.761062 2.251516 0.000000 21 O 2.676771 7.571221 6.840919 6.509757 8.257256 22 H 2.442252 4.844895 4.428521 4.518990 5.060604 23 H 4.729980 4.007605 2.361862 4.885712 5.404639 24 H 2.584838 3.985132 2.915032 5.609391 6.786690 25 H 5.080657 4.809452 4.646195 5.202027 4.637499 26 H 4.343003 2.546733 3.161365 6.674171 6.732743 27 H 2.082270 6.801513 5.801776 4.019690 5.633007 28 H 3.970460 6.270076 4.484412 3.290705 4.976303 29 H 6.557610 6.862900 5.989819 3.983872 2.721900 30 H 6.134547 6.324442 4.900628 3.483927 3.206832 31 H 7.114531 5.311006 4.872882 6.147971 5.240715 32 H 5.524268 7.426619 6.932430 3.735059 2.640115 33 H 2.705187 5.925475 5.024981 6.630891 8.289599 34 H 3.359935 7.128538 5.776180 5.524017 7.472229 35 H 0.973188 6.404365 6.182675 6.248802 7.515011 36 H 5.620856 1.094386 2.676519 9.095531 9.653445 37 H 6.665846 1.094762 2.757626 9.217859 9.417816 38 H 5.463922 1.094614 3.314559 8.741635 8.936405 39 H 6.609770 9.544192 8.020831 0.977848 2.272495 40 H 3.450824 7.947079 7.246419 7.376393 9.180263 21 22 23 24 25 21 O 0.000000 22 H 4.833117 0.000000 23 H 6.436224 3.066788 0.000000 24 H 4.002297 2.628719 2.753324 0.000000 25 H 7.495364 2.684941 3.055848 4.511774 0.000000 26 H 6.790812 2.753883 2.943475 3.378065 2.421621 27 H 2.641490 2.835385 4.575850 3.055369 5.325551 28 H 4.571765 3.400558 2.955681 2.801388 4.910321 29 H 8.528964 4.200215 3.814226 5.876214 2.499546 30 H 7.784541 4.012967 2.623851 4.916345 3.057324 31 H 9.345428 4.761521 3.490002 5.879148 2.326799 32 H 7.550982 3.461427 4.841284 5.857302 2.821931 33 H 2.096264 4.389766 5.127298 2.502391 6.793106 34 H 2.103931 4.666729 5.269605 3.237915 7.044448 35 H 2.120011 3.348249 5.671683 3.393109 5.987828 36 H 7.301833 5.319764 4.596747 3.999797 5.713942 37 H 8.606743 5.715747 4.459699 4.903790 5.257099 38 H 7.648210 4.673899 4.468395 4.320748 4.569378 39 H 7.237916 5.456083 5.785366 6.571605 6.000513 40 H 0.967426 5.677310 7.093051 4.541249 8.320682 26 27 28 29 30 26 H 0.000000 27 H 5.335924 0.000000 28 H 5.114479 2.630138 0.000000 29 H 4.746432 5.987441 4.975240 0.000000 30 H 4.620800 5.346517 3.670569 1.766680 0.000000 31 H 3.729746 7.138224 5.936181 2.530854 2.923268 32 H 4.945168 5.052956 5.175993 2.400772 3.546852 33 H 5.664532 3.053455 3.836617 8.000749 7.006958 34 H 6.489944 2.447572 3.013342 7.704995 6.603582 35 H 5.252532 2.382544 4.621336 7.409499 7.012746 36 H 3.384852 6.913510 6.497981 7.746399 7.079003 37 H 3.236294 7.751629 6.972789 7.165244 6.633480 38 H 2.229288 6.857744 6.672733 6.852080 6.578688 39 H 7.602912 4.836589 4.158176 4.506833 4.139720 40 H 7.433547 3.571287 5.263162 9.410748 8.592080 31 32 33 34 35 31 H 0.000000 32 H 4.317212 0.000000 33 H 8.336230 7.564569 0.000000 34 H 8.502361 7.275005 1.784881 0.000000 35 H 8.066202 6.200063 2.782815 3.409921 0.000000 36 H 6.333843 8.200948 5.552068 6.919201 6.313855 37 H 5.298457 7.999606 6.897853 8.037575 7.479946 38 H 5.340140 7.153664 6.217543 7.470900 6.226955 39 H 6.808636 4.258754 7.485145 6.264031 7.075088 40 H 10.119561 8.500357 2.251100 2.473110 2.852523 36 37 38 39 40 36 H 0.000000 37 H 1.761908 0.000000 38 H 1.780226 1.782967 0.000000 39 H 10.061756 10.145323 9.693103 0.000000 40 H 7.552205 8.974064 8.069492 8.089288 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142570 -0.078087 0.289053 2 6 0 0.145052 1.421465 -0.083623 3 8 0 -1.078308 -0.722341 -0.139347 4 6 0 1.251529 -0.868927 -0.430933 5 6 0 -1.150761 2.093439 0.383119 6 7 0 1.304954 2.078761 0.495609 7 6 0 -2.269416 -0.162206 0.289356 8 6 0 1.525884 -2.207461 0.268082 9 8 0 0.927167 -1.055932 -1.802819 10 6 0 -2.364400 1.312349 -0.128035 11 8 0 -1.135765 3.429461 -0.102277 12 6 0 2.311976 2.607714 -0.273713 13 6 0 -3.450493 -0.966979 -0.276677 14 8 0 -2.343131 -0.322898 1.711386 15 6 0 2.589080 -3.024855 -0.456827 16 8 0 1.971958 -1.910278 1.586144 17 6 0 3.347825 3.417865 0.492859 18 8 0 2.394992 2.421650 -1.478860 19 8 0 -3.120790 -2.029262 -1.023650 20 8 0 -4.593579 -0.634716 -0.046176 21 8 0 2.870200 -4.137757 0.404365 22 1 0 0.244454 -0.197225 1.372188 23 1 0 0.234404 1.519210 -1.169255 24 1 0 2.174102 -0.281706 -0.410923 25 1 0 -1.164916 2.085147 1.487779 26 1 0 1.239909 2.368825 1.463455 27 1 0 0.595489 -2.798921 0.301039 28 1 0 0.001268 -1.355455 -1.815783 29 1 0 -3.303186 1.744856 0.238886 30 1 0 -2.384660 1.370168 -1.222988 31 1 0 -1.936268 3.874704 0.216365 32 1 0 -3.139651 0.139955 2.016876 33 1 0 3.485962 -2.404206 -0.600603 34 1 0 2.226504 -3.351929 -1.438094 35 1 0 2.346964 -2.745791 1.915359 36 1 0 4.338579 3.013522 0.263526 37 1 0 3.329970 4.452488 0.135453 38 1 0 3.206537 3.412334 1.578302 39 1 0 -3.970160 -2.453743 -1.257260 40 1 0 3.724990 -4.512865 0.150314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3051314 0.2621150 0.1626712 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1946.3677793869 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34050456 A.U. after 13 cycles Convg = 0.5513D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002338386 RMS 0.000636231 Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 7.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00234 0.00355 0.00481 0.00494 Eigenvalues --- 0.00515 0.00610 0.01129 0.01297 0.01338 Eigenvalues --- 0.01367 0.01425 0.01510 0.01563 0.02218 Eigenvalues --- 0.02318 0.02578 0.02679 0.03033 0.03844 Eigenvalues --- 0.04036 0.04103 0.04284 0.04343 0.04365 Eigenvalues --- 0.04652 0.04829 0.05064 0.05065 0.05124 Eigenvalues --- 0.05548 0.05770 0.05858 0.06073 0.06330 Eigenvalues --- 0.06827 0.07269 0.07371 0.07409 0.07449 Eigenvalues --- 0.07891 0.07945 0.08101 0.08955 0.10998 Eigenvalues --- 0.11310 0.11410 0.13461 0.13939 0.14946 Eigenvalues --- 0.15627 0.15843 0.15943 0.15998 0.16008 Eigenvalues --- 0.16010 0.16044 0.16086 0.16147 0.16544 Eigenvalues --- 0.16810 0.17583 0.17892 0.18164 0.19045 Eigenvalues --- 0.19525 0.19927 0.21484 0.22349 0.23938 Eigenvalues --- 0.24674 0.25010 0.25072 0.26022 0.26493 Eigenvalues --- 0.26857 0.26883 0.27089 0.27742 0.29624 Eigenvalues --- 0.32311 0.34080 0.34246 0.34284 0.34373 Eigenvalues --- 0.34394 0.34421 0.34498 0.34547 0.34580 Eigenvalues --- 0.34605 0.34668 0.34679 0.35636 0.37485 Eigenvalues --- 0.38592 0.39317 0.41272 0.41290 0.41432 Eigenvalues --- 0.42015 0.43907 0.45859 0.51296 0.51337 Eigenvalues --- 0.51428 0.51557 0.52117 0.63252 0.65236 Eigenvalues --- 0.72630 0.85168 0.93938 1.008941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.461 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37280 -0.68799 0.31519 Cosine: 0.869 > 0.500 Length: 1.195 GDIIS step was calculated using 3 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.06361383 RMS(Int)= 0.02383716 Iteration 2 RMS(Cart)= 0.03355052 RMS(Int)= 0.00161072 Iteration 3 RMS(Cart)= 0.00203380 RMS(Int)= 0.00009296 Iteration 4 RMS(Cart)= 0.00000558 RMS(Int)= 0.00009290 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91995 0.00082 0.00026 0.00312 0.00336 2.92331 R2 2.73138 0.00096 -0.00009 -0.00094 -0.00107 2.73031 R3 2.91140 -0.00084 -0.00042 0.00060 0.00019 2.91159 R4 2.06815 -0.00017 -0.00015 -0.00030 -0.00044 2.06771 R5 2.89599 0.00111 -0.00037 -0.00324 -0.00360 2.89239 R6 2.74689 0.00049 0.00187 0.00771 0.00958 2.75647 R7 2.06676 0.00027 -0.00004 -0.00018 -0.00022 2.06654 R8 2.61594 0.00214 -0.00077 -0.00713 -0.00790 2.60804 R9 2.90032 0.00030 -0.00055 -0.00269 -0.00324 2.89708 R10 2.68730 -0.00136 0.00038 0.00274 0.00312 2.69042 R11 2.06696 -0.00006 -0.00027 -0.00153 -0.00180 2.06516 R12 2.89338 0.00073 -0.00010 -0.00212 -0.00219 2.89120 R13 2.68633 -0.00026 -0.00035 0.00079 0.00044 2.68677 R14 2.08773 -0.00063 -0.00008 -0.00052 -0.00060 2.08714 R15 2.59501 0.00111 0.00117 0.00328 0.00446 2.59947 R16 1.91329 -0.00151 0.00089 0.00344 0.00433 1.91762 R17 2.90155 0.00025 0.00014 0.00247 0.00261 2.90416 R18 2.90489 0.00097 0.00125 -0.00114 0.00011 2.90500 R19 2.70793 -0.00234 -0.00019 0.00207 0.00188 2.70982 R20 2.88083 0.00136 -0.00134 -0.00039 -0.00174 2.87910 R21 2.68885 0.00005 0.00022 0.00019 0.00041 2.68926 R22 2.08431 0.00003 0.00016 0.00146 0.00161 2.08593 R23 1.83913 0.00018 -0.00007 0.00011 0.00004 1.83917 R24 2.07269 0.00003 0.00020 -0.00032 -0.00012 2.07256 R25 2.07240 -0.00010 0.00009 0.00152 0.00162 2.07401 R26 1.83272 0.00033 -0.00010 -0.00017 -0.00027 1.83245 R27 2.87646 0.00020 0.00133 0.00402 0.00535 2.88181 R28 2.30972 0.00015 -0.00039 -0.00033 -0.00072 2.30900 R29 2.53189 0.00182 -0.00082 -0.00574 -0.00656 2.52534 R30 2.29131 0.00208 0.00037 0.00280 0.00317 2.29448 R31 1.83411 0.00088 0.00015 0.00166 0.00181 1.83592 R32 2.71176 -0.00034 -0.00020 0.00150 0.00130 2.71306 R33 2.07893 -0.00006 0.00001 -0.00027 -0.00026 2.07868 R34 2.07123 0.00005 0.00031 0.00054 0.00085 2.07208 R35 1.83906 0.00025 -0.00033 -0.00122 -0.00155 1.83751 R36 2.06809 -0.00023 0.00028 0.00056 0.00084 2.06893 R37 2.06880 -0.00001 -0.00002 0.00031 0.00029 2.06909 R38 2.06852 -0.00002 -0.00017 -0.00048 -0.00065 2.06787 R39 1.84787 -0.00033 0.00166 0.00598 0.00764 1.85551 R40 1.82817 0.00044 -0.00014 -0.00050 -0.00064 1.82753 A1 1.94168 0.00005 0.00158 0.00784 0.00929 1.95097 A2 1.96524 0.00095 -0.00115 -0.00520 -0.00628 1.95895 A3 1.92218 -0.00030 -0.00014 -0.00038 -0.00051 1.92167 A4 1.81387 -0.00064 -0.00062 -0.00570 -0.00623 1.80763 A5 1.90017 0.00034 -0.00043 -0.00193 -0.00234 1.89783 A6 1.91731 -0.00042 0.00076 0.00527 0.00601 1.92332 A7 1.92914 0.00031 -0.00067 0.00154 0.00075 1.92989 A8 1.92198 0.00025 -0.00219 -0.00512 -0.00728 1.91470 A9 1.90316 -0.00004 0.00039 -0.00192 -0.00150 1.90166 A10 1.93380 -0.00047 0.00083 -0.00252 -0.00166 1.93213 A11 1.90945 -0.00000 0.00082 0.00417 0.00500 1.91445 A12 1.86497 -0.00005 0.00091 0.00399 0.00486 1.86983 A13 2.04277 -0.00078 0.00034 0.00574 0.00584 2.04861 A14 1.94282 0.00098 -0.00067 -0.00315 -0.00381 1.93901 A15 1.93281 -0.00041 -0.00033 -0.00256 -0.00289 1.92992 A16 1.89969 -0.00053 0.00048 0.00283 0.00332 1.90300 A17 1.94493 -0.00069 0.00114 0.00439 0.00553 1.95045 A18 1.88506 0.00005 0.00052 0.00169 0.00222 1.88728 A19 1.85525 0.00058 -0.00115 -0.00307 -0.00422 1.85103 A20 1.92289 -0.00007 -0.00092 -0.00274 -0.00373 1.91917 A21 1.87464 0.00046 -0.00017 -0.00024 -0.00036 1.87428 A22 1.88817 0.00007 -0.00030 0.00159 0.00127 1.88945 A23 1.95392 -0.00043 0.00047 0.00305 0.00354 1.95746 A24 1.89634 0.00010 -0.00039 -0.00549 -0.00587 1.89047 A25 1.92688 -0.00012 0.00129 0.00388 0.00516 1.93204 A26 2.13661 0.00163 -0.00051 -0.00429 -0.00516 2.13144 A27 2.04790 -0.00060 -0.00085 -0.00778 -0.00899 2.03891 A28 2.06269 -0.00096 0.00022 -0.00475 -0.00492 2.05777 A29 1.93653 0.00065 0.00116 0.00373 0.00484 1.94137 A30 1.91264 -0.00052 -0.00174 0.00775 0.00603 1.91867 A31 1.88201 0.00017 -0.00214 0.00034 -0.00184 1.88016 A32 1.93387 -0.00109 -0.00137 -0.01448 -0.01576 1.91811 A33 1.95441 -0.00101 -0.00056 -0.00451 -0.00500 1.94940 A34 1.84126 0.00187 0.00469 0.00792 0.01254 1.85380 A35 1.95597 -0.00060 0.00191 0.00794 0.00986 1.96582 A36 1.87107 0.00039 -0.00171 -0.00728 -0.00900 1.86207 A37 1.90762 -0.00003 0.00129 0.00207 0.00337 1.91100 A38 1.91116 0.00015 -0.00035 0.00310 0.00278 1.91394 A39 1.89124 0.00024 -0.00186 -0.00624 -0.00812 1.88311 A40 1.92705 -0.00016 0.00078 0.00051 0.00129 1.92834 A41 1.84453 0.00011 0.00003 0.00209 0.00212 1.84665 A42 1.92851 -0.00023 -0.00066 -0.00557 -0.00634 1.92217 A43 1.94507 0.00008 -0.00078 -0.00239 -0.00321 1.94186 A44 1.89766 0.00011 0.00153 0.00385 0.00541 1.90307 A45 1.91846 -0.00000 -0.00078 -0.00481 -0.00560 1.91287 A46 1.89989 0.00010 0.00012 0.00301 0.00316 1.90305 A47 1.87277 -0.00004 0.00066 0.00653 0.00719 1.87996 A48 1.88660 -0.00035 -0.00031 0.00018 -0.00013 1.88647 A49 2.00635 0.00058 -0.00077 -0.00246 -0.00322 2.00313 A50 2.14547 0.00010 0.00025 -0.00003 0.00023 2.14570 A51 2.13101 -0.00067 0.00049 0.00257 0.00307 2.13408 A52 2.01673 -0.00203 0.00136 0.01419 0.01497 2.03171 A53 2.10700 0.00107 -0.00146 -0.01815 -0.02018 2.08682 A54 2.15945 0.00096 0.00099 0.00392 0.00431 2.16376 A55 1.87663 -0.00107 -0.00175 -0.01367 -0.01543 1.86121 A56 1.84116 0.00174 -0.00180 -0.00119 -0.00299 1.83817 A57 1.90522 0.00026 -0.00045 -0.00195 -0.00240 1.90283 A58 1.93372 -0.00063 -0.00013 0.00127 0.00114 1.93487 A59 1.93505 -0.00048 0.00063 0.00232 0.00295 1.93800 A60 1.95052 -0.00091 0.00146 -0.00021 0.00124 1.95175 A61 1.89762 0.00006 0.00022 -0.00028 -0.00006 1.89756 A62 1.82849 -0.00031 0.00049 -0.00101 -0.00052 1.82798 A63 1.89009 0.00078 -0.00073 -0.00426 -0.00500 1.88509 A64 1.90444 -0.00068 0.00087 0.00495 0.00583 1.91027 A65 1.99200 -0.00041 -0.00029 -0.00133 -0.00163 1.99038 A66 1.87080 0.00018 -0.00064 -0.00193 -0.00257 1.86823 A67 1.89947 0.00005 0.00007 0.00009 0.00015 1.89962 A68 1.90329 0.00013 0.00066 0.00234 0.00301 1.90630 A69 1.83757 0.00224 -0.00012 -0.00167 -0.00179 1.83578 A70 1.89252 -0.00037 0.00053 0.00254 0.00307 1.89559 D1 0.88072 0.00021 -0.00075 -0.01907 -0.01987 0.86085 D2 3.02317 -0.00001 -0.00166 -0.02470 -0.02639 2.99678 D3 -1.21895 0.00005 -0.00159 -0.02394 -0.02554 -1.24449 D4 2.90889 0.00004 -0.00122 -0.02441 -0.02567 2.88322 D5 -1.23184 -0.00018 -0.00213 -0.03005 -0.03219 -1.26404 D6 0.80923 -0.00012 -0.00207 -0.02929 -0.03135 0.77788 D7 -1.22781 -0.00006 -0.00116 -0.02155 -0.02272 -1.25053 D8 0.91463 -0.00027 -0.00207 -0.02718 -0.02924 0.88540 D9 2.95570 -0.00022 -0.00200 -0.02642 -0.02840 2.92731 D10 -0.95217 0.00047 0.00436 0.03013 0.03453 -0.91764 D11 -3.07128 -0.00031 0.00528 0.03567 0.04097 -3.03031 D12 1.16925 0.00035 0.00491 0.03339 0.03829 1.20754 D13 2.82106 0.00019 0.00129 0.04389 0.04520 2.86626 D14 -1.28815 -0.00029 0.00203 0.04541 0.04747 -1.24068 D15 0.74530 -0.00014 0.00074 0.04191 0.04267 0.78798 D16 -1.35881 0.00035 0.00220 0.04700 0.04917 -1.30965 D17 0.81516 -0.00013 0.00294 0.04852 0.05144 0.86660 D18 2.84861 0.00002 0.00165 0.04502 0.04664 2.89525 D19 0.67186 0.00021 0.00173 0.04417 0.04589 0.71776 D20 2.84583 -0.00026 0.00247 0.04569 0.04817 2.89400 D21 -1.40389 -0.00011 0.00118 0.04219 0.04337 -1.36053 D22 -0.91390 -0.00012 -0.00231 -0.00346 -0.00574 -0.91964 D23 -3.04633 0.00016 -0.00222 -0.00539 -0.00760 -3.05393 D24 1.15678 0.00000 -0.00349 -0.01072 -0.01421 1.14257 D25 -3.04944 -0.00033 0.00037 0.00372 0.00410 -3.04534 D26 1.10131 -0.00005 0.00045 0.00179 0.00224 1.10355 D27 -0.97876 -0.00021 -0.00082 -0.00355 -0.00437 -0.98313 D28 1.18200 0.00001 -0.00173 -0.00221 -0.00394 1.17806 D29 -0.95043 0.00029 -0.00164 -0.00415 -0.00580 -0.95623 D30 -3.03050 0.00014 -0.00291 -0.00948 -0.01241 -3.04291 D31 1.99424 0.00002 0.00582 -0.05499 -0.04920 1.94504 D32 -1.43781 0.00012 0.00519 -0.12204 -0.11678 -1.55459 D33 -2.14924 0.00027 0.00403 -0.05826 -0.05431 -2.20355 D34 0.70190 0.00036 0.00340 -0.12531 -0.12190 0.58000 D35 -0.07048 -0.00003 0.00602 -0.05224 -0.04626 -0.11674 D36 2.78066 0.00006 0.00539 -0.11929 -0.11385 2.66681 D37 0.98791 -0.00002 -0.00381 -0.01508 -0.01893 0.96898 D38 3.12905 -0.00132 -0.00589 -0.02557 -0.03149 3.09756 D39 -1.15831 0.00071 -0.00242 -0.01206 -0.01453 -1.17284 D40 3.10898 -0.00020 -0.00574 0.02340 0.01767 3.12665 D41 -1.07677 -0.00013 -0.00615 0.02721 0.02106 -1.05571 D42 1.01217 -0.00010 -0.00549 0.02475 0.01925 1.03142 D43 0.94184 0.00011 -0.00566 0.02582 0.02019 0.96204 D44 3.03928 0.00019 -0.00606 0.02964 0.02358 3.06286 D45 -1.15496 0.00021 -0.00540 0.02718 0.02177 -1.13319 D46 -1.08972 -0.00023 -0.00522 0.02607 0.02087 -1.06884 D47 1.00772 -0.00016 -0.00562 0.02989 0.02426 1.03197 D48 3.09666 -0.00013 -0.00496 0.02743 0.02245 3.11911 D49 -0.81684 -0.00022 -0.00243 -0.00961 -0.01203 -0.82887 D50 1.35594 0.00026 -0.00271 -0.01238 -0.01509 1.34085 D51 -2.87757 0.00030 -0.00215 -0.00984 -0.01200 -2.88957 D52 0.95010 -0.00005 0.00310 0.01640 0.01945 0.96955 D53 3.08849 -0.00016 0.00109 0.00467 0.00574 3.09423 D54 -1.13398 -0.00010 0.00239 0.01367 0.01606 -1.11793 D55 3.03498 0.00021 0.00258 0.01624 0.01879 3.05377 D56 -1.10981 0.00010 0.00057 0.00451 0.00508 -1.10474 D57 0.95090 0.00016 0.00187 0.01352 0.01539 0.96629 D58 -1.11557 -0.00016 0.00423 0.01935 0.02354 -1.09202 D59 1.02282 -0.00027 0.00222 0.00761 0.00983 1.03265 D60 3.08354 -0.00021 0.00352 0.01662 0.02015 3.10368 D61 -3.10427 -0.00010 -0.00405 -0.02221 -0.02628 -3.13055 D62 1.06589 -0.00006 -0.00309 -0.02052 -0.02358 1.04231 D63 -1.04920 0.00019 -0.00381 -0.01830 -0.02211 -1.07131 D64 3.00474 -0.00030 -0.00250 -0.03467 -0.03718 2.96756 D65 -0.16484 0.00003 -0.00275 -0.03123 -0.03399 -0.19883 D66 0.15595 -0.00045 -0.00167 0.03340 0.03174 0.18769 D67 -3.01364 -0.00013 -0.00191 0.03684 0.03493 -2.97871 D68 -0.96591 -0.00032 -0.00057 -0.00932 -0.00986 -0.97577 D69 -3.11979 -0.00026 0.00141 0.00080 0.00221 -3.11758 D70 1.11682 -0.00027 0.00098 -0.00609 -0.00510 1.11172 D71 -3.09471 0.00064 0.00177 -0.01177 -0.00996 -3.10468 D72 1.03459 0.00070 0.00375 -0.00165 0.00211 1.03670 D73 -1.01198 0.00069 0.00332 -0.00854 -0.00520 -1.01719 D74 1.13794 -0.00034 -0.00289 -0.00937 -0.01228 1.12566 D75 -1.01594 -0.00028 -0.00090 0.00075 -0.00021 -1.01615 D76 -3.06252 -0.00029 -0.00133 -0.00614 -0.00752 -3.07004 D77 0.02191 0.00051 -0.02511 -0.30933 -0.33426 -0.31235 D78 -3.11730 -0.00061 0.00054 -0.29349 -0.29297 2.87291 D79 2.16463 0.00025 -0.02571 -0.30901 -0.33462 1.83001 D80 -0.97458 -0.00087 -0.00006 -0.29318 -0.29333 -1.26791 D81 -1.99996 -0.00043 -0.02419 -0.31764 -0.34182 -2.34178 D82 1.14402 -0.00155 0.00146 -0.30181 -0.30053 0.84348 D83 3.05502 0.00118 0.04393 0.25600 0.29990 -2.92826 D84 0.91978 0.00089 0.04430 0.25396 0.29828 1.21805 D85 -1.18543 0.00160 0.04327 0.26907 0.31235 -0.87308 D86 3.00193 0.00065 0.00333 0.00700 0.01035 3.01228 D87 0.92172 0.00012 0.00382 0.00592 0.00976 0.93147 D88 -1.16749 0.00027 0.00391 0.00672 0.01065 -1.15684 D89 0.92800 0.00044 0.00449 0.00906 0.01355 0.94156 D90 -1.15221 -0.00009 0.00498 0.00799 0.01296 -1.13925 D91 3.04177 0.00006 0.00507 0.00878 0.01385 3.05562 D92 -1.17493 0.00040 0.00489 0.01039 0.01527 -1.15966 D93 3.02805 -0.00013 0.00538 0.00931 0.01467 3.04272 D94 0.93884 0.00002 0.00547 0.01011 0.01556 0.95440 D95 -2.89747 0.00038 -0.01441 -0.05154 -0.06595 -2.96342 D96 -0.77171 -0.00003 -0.01335 -0.04455 -0.05789 -0.82961 D97 1.30926 0.00027 -0.01538 -0.04998 -0.06537 1.24389 D98 2.19992 0.00022 0.00162 0.03046 0.03209 2.23201 D99 -2.05240 0.00050 0.00091 0.02850 0.02942 -2.02298 D100 0.08152 -0.00014 0.00225 0.03432 0.03658 0.11809 D101 -0.91394 -0.00012 0.00188 0.02709 0.02898 -0.88496 D102 1.11693 0.00016 0.00117 0.02513 0.02630 1.14323 D103 -3.03234 -0.00047 0.00251 0.03096 0.03346 -2.99888 D104 3.08522 0.00020 0.02064 0.03033 0.05123 3.13645 D105 -0.05884 0.00136 -0.00577 0.01393 0.00789 -0.05094 D106 -2.81038 -0.00068 -0.00828 0.01434 0.00606 -2.80432 D107 -0.75008 0.00038 -0.00953 0.01253 0.00299 -0.74709 D108 1.37001 -0.00050 -0.00781 0.01366 0.00586 1.37587 Item Value Threshold Converged? Maximum Force 0.002338 0.002500 YES RMS Force 0.000636 0.001667 YES Maximum Displacement 0.505104 0.010000 NO RMS Displacement 0.088854 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546950 0.000000 3 O 1.444819 2.477770 0.000000 4 C 1.540748 2.563428 2.346491 0.000000 5 C 2.529804 1.530585 2.866493 3.893180 0.000000 6 N 2.458123 1.458661 3.736619 3.100208 2.459459 7 C 2.413727 2.909785 1.380114 3.654013 2.514182 8 C 2.534695 3.899985 2.982213 1.533070 5.064323 9 O 2.437774 3.080360 2.643884 1.423710 4.319824 10 C 2.895275 2.506437 2.408886 4.214422 1.529955 11 O 3.754860 2.380085 4.162465 4.920004 1.421779 12 C 3.474473 2.480679 4.749034 3.602532 3.583204 13 C 3.746577 4.315986 2.390479 4.695904 3.872148 14 O 2.882578 3.523061 2.272896 4.235316 2.986049 15 C 3.903369 5.092524 4.318682 2.543468 6.394366 16 O 2.868054 4.152455 3.624511 2.372463 5.215461 17 C 4.746513 3.820715 6.099605 4.871540 4.694231 18 O 3.746914 2.832237 4.852217 3.531363 4.061261 19 O 4.060345 4.767188 2.632740 4.594063 4.670557 20 O 4.763180 5.208124 3.498063 5.838073 4.467772 21 O 4.883599 6.214335 5.194964 3.744295 7.411609 22 H 1.094186 2.180340 2.073745 2.176073 2.870236 23 H 2.165191 1.093564 2.815260 2.679352 2.160199 24 H 2.160199 2.682258 3.294619 1.092834 4.173040 25 H 2.791695 2.149821 3.226615 4.269366 1.104465 26 H 2.973672 2.119708 4.209568 3.829118 2.596308 27 H 2.764869 4.263023 2.655863 2.167500 5.192344 28 H 2.471099 3.240516 2.116986 1.931048 4.203953 29 H 3.897524 3.472057 3.340907 5.276976 2.181863 30 H 3.272003 2.765896 2.698629 4.304821 2.154243 31 H 4.467017 3.229420 4.690226 5.741987 1.953918 32 H 3.797201 4.247049 3.087626 5.173452 3.412866 33 H 4.171016 5.119520 4.874594 2.727438 6.543347 34 H 4.256636 5.377247 4.417912 2.855800 6.654610 35 H 3.785645 5.117178 4.373231 3.195933 6.146082 36 H 5.220109 4.514885 6.610510 5.034856 5.579411 37 H 5.528733 4.390508 6.797836 5.728278 5.067095 38 H 4.832561 4.016069 6.207180 5.157218 4.699396 39 H 5.030443 5.712892 3.594180 5.549776 5.501859 40 H 5.697039 6.943594 6.081596 4.449177 8.214589 6 7 8 9 10 6 N 0.000000 7 C 4.219975 0.000000 8 C 4.324227 4.282754 0.000000 9 O 3.886303 3.914297 2.448478 0.000000 10 C 3.799119 1.536814 5.233012 4.339116 0.000000 11 O 2.853328 3.786267 6.242499 5.171395 2.450064 12 C 1.375581 5.380407 4.884815 4.144904 4.867048 13 C 5.695603 1.537262 5.118755 4.632340 2.516586 14 O 4.518279 1.433973 4.554436 4.873717 2.459107 15 C 5.375849 5.669901 1.523552 2.933597 6.568614 16 O 4.222339 4.712458 1.423097 3.646710 5.634939 17 C 2.444521 6.662128 5.956778 5.559718 6.119486 18 O 2.283210 5.614199 4.911735 3.663487 5.099803 19 O 6.181253 2.444663 4.926934 4.199722 3.384503 20 O 6.537689 2.383147 6.214580 5.837310 3.060360 21 O 6.447881 6.454419 2.353344 4.278436 7.537152 22 H 2.643256 2.753666 2.643897 3.366925 3.385521 23 H 2.064805 3.355915 4.177406 2.681971 2.803128 24 H 2.698899 4.499487 2.141830 2.020371 4.816222 25 H 2.664193 2.752491 5.218455 4.975397 2.150034 26 H 1.014762 4.482439 4.859617 4.769657 4.050886 27 H 4.960239 3.865427 1.103825 2.750506 5.051732 28 H 4.321723 3.310017 2.718530 0.973247 3.888561 29 H 4.625144 2.166894 6.216253 5.421276 1.096754 30 H 4.131207 2.160245 5.451190 4.071828 1.097521 31 H 3.723767 4.041520 6.995237 5.991365 2.613297 32 H 5.250348 1.948841 5.504132 5.720125 2.680771 33 H 5.136118 6.230491 2.150287 3.172684 6.937132 34 H 5.851499 5.774214 2.170997 2.688751 6.650182 35 H 5.177177 5.443122 1.916937 4.334001 6.484978 36 H 3.192799 7.339547 5.980393 5.706778 6.937609 37 H 3.135869 7.246392 6.919423 6.255922 6.497967 38 H 2.562725 6.662185 6.091746 6.054128 6.186363 39 H 7.136402 3.254049 5.790796 5.102520 4.116659 40 H 7.069946 7.370401 3.185881 4.887924 8.399974 11 12 13 14 15 11 O 0.000000 12 C 3.589512 0.000000 13 C 4.962644 6.777777 0.000000 14 O 4.318635 5.832630 2.377090 0.000000 15 C 7.460835 5.615061 6.356036 6.047635 0.000000 16 O 6.410862 4.888629 5.744682 4.575792 2.409432 17 C 4.523971 1.524988 8.123381 6.904908 6.597593 18 O 4.012739 1.221869 6.859058 6.318549 5.418820 19 O 5.710534 7.095912 1.336350 3.469381 5.923778 20 O 5.443744 7.687466 1.214185 2.740973 7.491200 21 O 8.577317 6.789225 7.041211 6.591844 1.435690 22 H 4.157291 3.810469 4.139268 2.640578 4.113092 23 H 2.586627 2.518419 4.534941 4.282731 5.152531 24 H 4.994946 2.866929 5.665707 5.002793 2.774860 25 H 2.085981 3.954854 4.173739 2.648488 6.640555 26 H 2.953022 2.056305 6.009394 4.484976 6.003363 27 H 6.470869 5.680720 4.432696 4.128969 2.138484 28 H 5.151835 4.788319 3.795031 4.385380 3.385944 29 H 2.763946 5.721740 2.744317 2.705700 7.591559 30 H 2.670911 4.962457 2.726856 3.389579 6.631471 31 H 0.969693 4.509624 5.072102 4.448486 8.276416 32 H 4.588817 6.575445 2.421888 0.971527 6.984865 33 H 7.473064 5.136163 7.077180 6.620249 1.099988 34 H 7.672739 6.027224 6.259742 6.363654 1.096497 35 H 7.368015 5.794354 6.336744 5.218287 2.426210 36 H 5.515259 2.134605 8.774754 7.599752 6.383982 37 H 4.582059 2.153238 8.673703 7.563682 7.552891 38 H 4.632952 2.209668 8.177923 6.676760 6.865679 39 H 6.481386 8.057143 1.853976 4.128428 6.719814 40 H 9.321926 7.261908 7.961178 7.538385 1.970433 16 17 18 19 20 16 O 0.000000 17 C 5.674945 0.000000 18 O 5.229931 2.410074 0.000000 19 O 5.832359 8.533656 6.965590 0.000000 20 O 6.711115 8.966039 7.853723 2.252453 0.000000 21 O 2.683542 7.638872 6.725716 6.634017 8.088030 22 H 2.421323 4.826229 4.353970 4.643068 5.009613 23 H 4.716821 4.009145 2.379285 4.746278 5.500137 24 H 2.586665 4.008507 2.801618 5.625221 6.781267 25 H 5.086299 4.821355 4.680879 5.147891 4.616987 26 H 4.489637 2.545339 3.161503 6.669418 6.720359 27 H 2.084024 6.839832 5.697894 4.156289 5.493854 28 H 3.961284 6.249716 4.382072 3.249446 5.007377 29 H 6.528856 6.862781 6.031862 3.820170 2.828023 30 H 6.082322 6.323786 4.936610 3.220400 3.383775 31 H 7.123058 5.324631 4.969763 5.954547 5.339212 32 H 5.521132 7.613514 7.077245 3.689194 2.323331 33 H 2.699151 5.970838 4.905371 6.713160 8.229444 34 H 3.362647 7.143142 5.632551 5.615518 7.427188 35 H 0.972368 6.500026 6.106245 6.348657 7.269293 36 H 5.687755 1.094831 2.668065 9.069743 9.691609 37 H 6.720178 1.094916 2.776779 9.104666 9.467119 38 H 5.574253 1.094271 3.315276 8.722799 8.938254 39 H 6.694599 9.496258 7.909086 0.981893 2.273334 40 H 3.453056 8.019228 7.133508 7.499482 9.025599 21 22 23 24 25 21 O 0.000000 22 H 4.838263 0.000000 23 H 6.419489 3.064787 0.000000 24 H 4.008097 2.618068 2.754917 0.000000 25 H 7.501595 2.692011 3.057751 4.524922 0.000000 26 H 6.934378 2.808055 2.933821 3.472759 2.394883 27 H 2.623899 2.882746 4.549864 3.057214 5.336924 28 H 4.578431 3.422290 2.896430 2.801595 4.874666 29 H 8.492530 4.222296 3.809176 5.875708 2.493971 30 H 7.717911 4.020971 2.615142 4.899950 3.056998 31 H 9.342791 4.775084 3.488916 5.892267 2.338883 32 H 7.495370 3.580570 4.964177 5.940513 3.026335 33 H 2.098830 4.382546 5.130260 2.506968 6.805041 34 H 2.105739 4.688746 5.241720 3.227873 7.048235 35 H 2.147360 3.312173 5.658569 3.414855 5.974093 36 H 7.383387 5.299085 4.618574 4.035274 5.726348 37 H 8.653554 5.695534 4.437660 4.904892 5.273243 38 H 7.766732 4.672294 4.469406 4.374136 4.571743 39 H 7.339884 5.565625 5.674206 6.590392 5.949415 40 H 0.967087 5.676909 7.085060 4.549865 8.329052 26 27 28 29 30 26 H 0.000000 27 H 5.454070 0.000000 28 H 5.135104 2.623227 0.000000 29 H 4.706264 5.959819 4.919636 0.000000 30 H 4.588773 5.280186 3.581925 1.771978 0.000000 31 H 3.656638 7.128904 5.869413 2.518528 2.925207 32 H 5.139872 5.015086 5.161822 2.524043 3.624869 33 H 5.784446 3.048424 3.868787 7.992173 6.978643 34 H 6.586885 2.446543 3.039473 7.683024 6.547988 35 H 5.406654 2.357795 4.610522 7.348959 6.936112 36 H 3.404206 6.962277 6.506430 7.755524 7.093017 37 H 3.210880 7.767229 6.915415 7.158435 6.617949 38 H 2.232871 6.938251 6.675255 6.840883 6.570948 39 H 7.598637 4.942945 4.136229 4.358549 3.923238 40 H 7.578376 3.555787 5.281886 9.380167 8.534955 31 32 33 34 35 31 H 0.000000 32 H 4.513226 0.000000 33 H 8.348558 7.582129 0.000000 34 H 8.484583 7.260158 1.785097 0.000000 35 H 8.060705 6.127504 2.814160 3.431649 0.000000 36 H 6.355680 8.375150 5.612252 6.952139 6.420522 37 H 5.310248 8.198188 6.920345 8.019077 7.565701 38 H 5.329659 7.348830 6.303807 7.530155 6.368581 39 H 6.630183 4.165520 7.560710 6.349798 7.145049 40 H 10.123431 8.450066 2.255997 2.479067 2.881933 36 37 38 39 40 36 H 0.000000 37 H 1.760718 0.000000 38 H 1.780405 1.784724 0.000000 39 H 10.045419 10.044772 9.678268 0.000000 40 H 7.639398 9.026111 8.191794 8.193727 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155231 0.070099 -0.310067 2 6 0 0.177122 -1.424736 0.087480 3 8 0 -1.074082 0.713911 0.092173 4 6 0 1.243668 0.882875 0.416986 5 6 0 -1.114624 -2.117483 -0.353185 6 7 0 1.339639 -2.074822 -0.507193 7 6 0 -2.257925 0.121010 -0.297311 8 6 0 1.463372 2.240576 -0.260276 9 8 0 0.922712 1.027182 1.796519 10 6 0 -2.326692 -1.342317 0.167171 11 8 0 -1.074660 -3.448208 0.145845 12 6 0 2.393092 -2.527419 0.252816 13 6 0 -3.449934 0.907248 0.272001 14 8 0 -2.351638 0.229175 -1.724125 15 6 0 2.519648 3.082962 0.443908 16 8 0 1.878303 1.969464 -1.594268 17 6 0 3.402359 -3.386628 -0.501326 18 8 0 2.530249 -2.244705 1.433588 19 8 0 -3.186033 1.733064 1.288964 20 8 0 -4.561639 0.719526 -0.178685 21 8 0 2.725343 4.221587 -0.406050 22 1 0 0.267567 0.172780 -1.393617 23 1 0 0.284892 -1.502114 1.172966 24 1 0 2.185117 0.329036 0.382014 25 1 0 -1.149123 -2.115425 -1.457109 26 1 0 1.219454 -2.468697 -1.434642 27 1 0 0.518097 2.810560 -0.258021 28 1 0 -0.009704 1.304757 1.824118 29 1 0 -3.265128 -1.793793 -0.176886 30 1 0 -2.325316 -1.370085 1.264339 31 1 0 -1.884886 -3.900041 -0.136439 32 1 0 -3.262919 -0.009311 -1.961938 33 1 0 3.442197 2.492096 0.542670 34 1 0 2.181207 3.377011 1.444557 35 1 0 2.167064 2.829920 -1.943171 36 1 0 4.399350 -2.969094 -0.327176 37 1 0 3.401572 -4.399551 -0.085601 38 1 0 3.224909 -3.439670 -1.579809 39 1 0 -4.047704 2.145912 1.515228 40 1 0 3.575537 4.624368 -0.182008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3059619 0.2620278 0.1638608 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1948.2724591175 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34197006 A.U. after 15 cycles Convg = 0.4974D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006091413 RMS 0.001176276 Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00046 0.00210 0.00238 0.00481 0.00500 Eigenvalues --- 0.00507 0.00555 0.01104 0.01256 0.01340 Eigenvalues --- 0.01367 0.01438 0.01510 0.01562 0.02214 Eigenvalues --- 0.02397 0.02564 0.02699 0.03058 0.03836 Eigenvalues --- 0.04142 0.04175 0.04274 0.04313 0.04368 Eigenvalues --- 0.04650 0.04831 0.05055 0.05097 0.05121 Eigenvalues --- 0.05599 0.05788 0.05881 0.06079 0.06316 Eigenvalues --- 0.06756 0.07300 0.07385 0.07417 0.07538 Eigenvalues --- 0.07829 0.07916 0.08101 0.08904 0.10813 Eigenvalues --- 0.11144 0.11454 0.13445 0.13901 0.15017 Eigenvalues --- 0.15435 0.15842 0.15931 0.16000 0.16009 Eigenvalues --- 0.16013 0.16034 0.16087 0.16162 0.16463 Eigenvalues --- 0.16867 0.17554 0.17741 0.18133 0.19111 Eigenvalues --- 0.19831 0.19852 0.21617 0.22283 0.23855 Eigenvalues --- 0.24809 0.25014 0.25040 0.26489 0.26648 Eigenvalues --- 0.26846 0.26989 0.27486 0.28338 0.29641 Eigenvalues --- 0.31657 0.34077 0.34248 0.34286 0.34354 Eigenvalues --- 0.34389 0.34408 0.34522 0.34552 0.34577 Eigenvalues --- 0.34626 0.34672 0.34688 0.35462 0.37510 Eigenvalues --- 0.38453 0.39342 0.41271 0.41370 0.41512 Eigenvalues --- 0.42010 0.43981 0.48111 0.51293 0.51339 Eigenvalues --- 0.51449 0.51569 0.52161 0.63353 0.66465 Eigenvalues --- 0.73053 0.86577 0.93839 1.007201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.54091 -0.54091 Cosine: 0.966 > 0.500 Length: 1.132 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.06328391 RMS(Int)= 0.02809610 Iteration 2 RMS(Cart)= 0.03102663 RMS(Int)= 0.00327163 Iteration 3 RMS(Cart)= 0.00335915 RMS(Int)= 0.00012525 Iteration 4 RMS(Cart)= 0.00004651 RMS(Int)= 0.00011612 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92331 0.00075 0.00116 0.00207 0.00315 2.92647 R2 2.73031 0.00210 -0.00037 0.00112 0.00070 2.73102 R3 2.91159 -0.00080 0.00006 0.00047 0.00053 2.91212 R4 2.06771 -0.00033 -0.00015 0.00012 -0.00003 2.06768 R5 2.89239 0.00142 -0.00124 0.00009 -0.00120 2.89119 R6 2.75647 -0.00116 0.00331 0.00712 0.01043 2.76690 R7 2.06654 0.00033 -0.00008 0.00055 0.00047 2.06701 R8 2.60804 0.00526 -0.00273 0.00764 0.00495 2.61299 R9 2.89708 0.00124 -0.00112 -0.00072 -0.00184 2.89525 R10 2.69042 -0.00249 0.00108 -0.00069 0.00038 2.69080 R11 2.06516 0.00035 -0.00062 -0.00076 -0.00138 2.06378 R12 2.89120 0.00079 -0.00075 0.00074 0.00004 2.89124 R13 2.68677 -0.00006 0.00015 -0.00020 -0.00005 2.68672 R14 2.08714 -0.00090 -0.00021 -0.00234 -0.00255 2.08459 R15 2.59947 -0.00060 0.00154 0.00502 0.00656 2.60603 R16 1.91762 -0.00341 0.00150 0.00159 0.00309 1.92071 R17 2.90416 0.00096 0.00090 0.00391 0.00489 2.90904 R18 2.90500 0.00032 0.00004 0.00426 0.00430 2.90930 R19 2.70982 -0.00609 0.00065 -0.01254 -0.01189 2.69792 R20 2.87910 0.00166 -0.00060 -0.00141 -0.00201 2.87709 R21 2.68926 0.00021 0.00014 0.00253 0.00268 2.69194 R22 2.08593 -0.00060 0.00056 0.00026 0.00082 2.08675 R23 1.83917 0.00020 0.00001 -0.00026 -0.00025 1.83892 R24 2.07256 0.00014 -0.00004 0.00063 0.00059 2.07315 R25 2.07401 -0.00034 0.00056 -0.00014 0.00042 2.07443 R26 1.83245 0.00051 -0.00009 0.00014 0.00005 1.83250 R27 2.88181 -0.00117 0.00185 0.00461 0.00646 2.88827 R28 2.30900 0.00023 -0.00025 -0.00086 -0.00111 2.30789 R29 2.52534 0.00278 -0.00226 -0.00316 -0.00542 2.51991 R30 2.29448 0.00148 0.00109 0.00340 0.00449 2.29897 R31 1.83592 0.00141 0.00063 0.00361 0.00424 1.84016 R32 2.71306 -0.00108 0.00045 -0.00147 -0.00102 2.71204 R33 2.07868 0.00002 -0.00009 0.00037 0.00028 2.07896 R34 2.07208 -0.00006 0.00029 0.00104 0.00133 2.07341 R35 1.83751 0.00069 -0.00053 -0.00116 -0.00169 1.83582 R36 2.06893 -0.00047 0.00029 -0.00008 0.00021 2.06914 R37 2.06909 -0.00009 0.00010 0.00003 0.00013 2.06922 R38 2.06787 0.00006 -0.00022 -0.00015 -0.00038 2.06749 R39 1.85551 -0.00370 0.00264 0.00450 0.00714 1.86265 R40 1.82753 0.00072 -0.00022 0.00019 -0.00003 1.82750 A1 1.95097 -0.00025 0.00321 0.00672 0.00975 1.96073 A2 1.95895 0.00114 -0.00217 -0.00065 -0.00278 1.95617 A3 1.92167 -0.00041 -0.00018 -0.00228 -0.00241 1.91926 A4 1.80763 -0.00037 -0.00215 -0.00037 -0.00240 1.80523 A5 1.89783 0.00057 -0.00081 -0.00287 -0.00367 1.89416 A6 1.92332 -0.00068 0.00207 -0.00050 0.00154 1.92486 A7 1.92989 0.00106 0.00026 0.00131 0.00140 1.93129 A8 1.91470 0.00050 -0.00251 -0.00492 -0.00738 1.90732 A9 1.90166 -0.00026 -0.00052 0.00177 0.00128 1.90294 A10 1.93213 -0.00129 -0.00057 -0.00166 -0.00216 1.92997 A11 1.91445 -0.00019 0.00172 0.00156 0.00328 1.91772 A12 1.86983 0.00016 0.00168 0.00201 0.00366 1.87349 A13 2.04861 -0.00111 0.00202 0.00206 0.00384 2.05245 A14 1.93901 0.00268 -0.00132 -0.00029 -0.00160 1.93741 A15 1.92992 -0.00075 -0.00100 -0.00043 -0.00143 1.92849 A16 1.90300 -0.00102 0.00114 -0.00147 -0.00033 1.90267 A17 1.95045 -0.00196 0.00191 0.00104 0.00294 1.95340 A18 1.88728 -0.00022 0.00077 0.00148 0.00225 1.88952 A19 1.85103 0.00120 -0.00146 -0.00034 -0.00181 1.84923 A20 1.91917 -0.00010 -0.00129 -0.00219 -0.00360 1.91556 A21 1.87428 0.00043 -0.00013 0.00108 0.00098 1.87526 A22 1.88945 0.00031 0.00044 0.00238 0.00284 1.89228 A23 1.95746 -0.00046 0.00122 0.00049 0.00177 1.95923 A24 1.89047 0.00021 -0.00203 -0.00356 -0.00557 1.88490 A25 1.93204 -0.00037 0.00178 0.00191 0.00367 1.93571 A26 2.13144 0.00204 -0.00178 0.00375 0.00162 2.13306 A27 2.03891 -0.00050 -0.00310 -0.00246 -0.00592 2.03299 A28 2.05777 -0.00138 -0.00170 -0.00293 -0.00500 2.05277 A29 1.94137 0.00002 0.00167 0.00190 0.00331 1.94467 A30 1.91867 -0.00145 0.00208 -0.02032 -0.01854 1.90013 A31 1.88016 0.00177 -0.00064 0.01370 0.01311 1.89327 A32 1.91811 0.00001 -0.00544 -0.01642 -0.02193 1.89618 A33 1.94940 -0.00170 -0.00173 -0.00771 -0.00929 1.94012 A34 1.85380 0.00140 0.00433 0.03014 0.03450 1.88829 A35 1.96582 -0.00201 0.00340 0.00432 0.00773 1.97355 A36 1.86207 0.00209 -0.00311 -0.00291 -0.00603 1.85604 A37 1.91100 -0.00025 0.00116 0.00134 0.00252 1.91352 A38 1.91394 -0.00057 0.00096 0.00145 0.00243 1.91637 A39 1.88311 0.00116 -0.00280 -0.00464 -0.00745 1.87566 A40 1.92834 -0.00046 0.00044 0.00055 0.00100 1.92934 A41 1.84665 -0.00065 0.00073 -0.00048 0.00025 1.84690 A42 1.92217 -0.00001 -0.00219 -0.00432 -0.00659 1.91558 A43 1.94186 0.00011 -0.00111 -0.00776 -0.00901 1.93285 A44 1.90307 -0.00033 0.00187 0.00687 0.00874 1.91181 A45 1.91287 -0.00014 -0.00193 -0.00728 -0.00937 1.90350 A46 1.90305 0.00034 0.00109 0.00758 0.00871 1.91176 A47 1.87996 0.00005 0.00248 0.00555 0.00809 1.88805 A48 1.88647 -0.00048 -0.00005 -0.00138 -0.00143 1.88504 A49 2.00313 0.00118 -0.00111 -0.00174 -0.00285 2.00028 A50 2.14570 -0.00008 0.00008 0.00102 0.00109 2.14679 A51 2.13408 -0.00109 0.00106 0.00073 0.00179 2.13586 A52 2.03171 -0.00547 0.00517 -0.01652 -0.01206 2.01964 A53 2.08682 0.00521 -0.00697 0.00884 0.00118 2.08799 A54 2.16376 0.00028 0.00149 0.00570 0.00647 2.17023 A55 1.86121 -0.00135 -0.00532 -0.01648 -0.02181 1.83940 A56 1.83817 0.00230 -0.00103 -0.00086 -0.00189 1.83628 A57 1.90283 0.00064 -0.00083 0.00071 -0.00012 1.90271 A58 1.93487 -0.00097 0.00039 -0.00279 -0.00240 1.93247 A59 1.93800 -0.00085 0.00102 0.00208 0.00310 1.94109 A60 1.95175 -0.00117 0.00043 0.00119 0.00161 1.95337 A61 1.89756 0.00011 -0.00002 -0.00036 -0.00038 1.89718 A62 1.82798 0.00026 -0.00018 0.00438 0.00420 1.83218 A63 1.88509 0.00134 -0.00173 0.00264 0.00091 1.88600 A64 1.91027 -0.00140 0.00201 -0.00243 -0.00042 1.90985 A65 1.99038 -0.00039 -0.00056 -0.00254 -0.00311 1.98727 A66 1.86823 0.00043 -0.00089 0.00077 -0.00011 1.86812 A67 1.89962 -0.00007 0.00005 0.00166 0.00171 1.90132 A68 1.90630 0.00016 0.00104 0.00016 0.00119 1.90750 A69 1.83578 0.00336 -0.00062 0.01038 0.00976 1.84554 A70 1.89559 -0.00093 0.00106 -0.00053 0.00054 1.89613 D1 0.86085 0.00024 -0.00686 -0.01184 -0.01881 0.84204 D2 2.99678 -0.00034 -0.00911 -0.01636 -0.02552 2.97126 D3 -1.24449 -0.00001 -0.00882 -0.01571 -0.02457 -1.26906 D4 2.88322 0.00034 -0.00886 -0.00836 -0.01730 2.86592 D5 -1.26404 -0.00024 -0.01111 -0.01289 -0.02401 -1.28804 D6 0.77788 0.00009 -0.01082 -0.01224 -0.02305 0.75482 D7 -1.25053 -0.00003 -0.00784 -0.01112 -0.01901 -1.26954 D8 0.88540 -0.00061 -0.01009 -0.01564 -0.02572 0.85967 D9 2.92731 -0.00028 -0.00980 -0.01499 -0.02477 2.90254 D10 -0.91764 0.00052 0.01192 0.02319 0.03508 -0.88255 D11 -3.03031 -0.00048 0.01414 0.02069 0.03479 -2.99552 D12 1.20754 0.00023 0.01322 0.02272 0.03585 1.24339 D13 2.86626 0.00024 0.01560 0.01730 0.03295 2.89921 D14 -1.24068 -0.00090 0.01639 0.01812 0.03455 -1.20612 D15 0.78798 -0.00047 0.01473 0.01659 0.03137 0.81934 D16 -1.30965 0.00030 0.01697 0.02479 0.04172 -1.26793 D17 0.86660 -0.00084 0.01776 0.02561 0.04332 0.90992 D18 2.89525 -0.00041 0.01610 0.02408 0.04013 2.93539 D19 0.71776 0.00046 0.01584 0.02106 0.03690 0.75465 D20 2.89400 -0.00068 0.01663 0.02188 0.03850 2.93250 D21 -1.36053 -0.00025 0.01497 0.02035 0.03531 -1.32521 D22 -0.91964 -0.00021 -0.00198 -0.00487 -0.00681 -0.92645 D23 -3.05393 0.00014 -0.00262 -0.00484 -0.00742 -3.06136 D24 1.14257 0.00017 -0.00491 -0.00901 -0.01390 1.12867 D25 -3.04534 -0.00069 0.00142 0.00159 0.00302 -3.04232 D26 1.10355 -0.00034 0.00077 0.00162 0.00240 1.10595 D27 -0.98313 -0.00031 -0.00151 -0.00255 -0.00408 -0.98720 D28 1.17806 0.00002 -0.00136 -0.00084 -0.00221 1.17586 D29 -0.95623 0.00036 -0.00200 -0.00081 -0.00282 -0.95905 D30 -3.04291 0.00039 -0.00428 -0.00498 -0.00930 -3.05221 D31 1.94504 -0.00017 -0.01698 0.02146 0.00447 1.94951 D32 -1.55459 0.00004 -0.04031 0.01566 -0.02459 -1.57918 D33 -2.20355 0.00065 -0.01875 0.01870 -0.00012 -2.20366 D34 0.58000 0.00086 -0.04208 0.01290 -0.02917 0.55083 D35 -0.11674 -0.00021 -0.01597 0.02086 0.00486 -0.11188 D36 2.66681 -0.00001 -0.03930 0.01506 -0.02420 2.64261 D37 0.96898 0.00016 -0.00653 -0.01321 -0.01977 0.94921 D38 3.09756 -0.00081 -0.01087 -0.04661 -0.05744 3.04012 D39 -1.17284 0.00107 -0.00502 -0.01396 -0.01912 -1.19196 D40 3.12665 -0.00022 0.00610 -0.00277 0.00334 3.13000 D41 -1.05571 -0.00073 0.00727 -0.00034 0.00692 -1.04880 D42 1.03142 -0.00021 0.00664 -0.00064 0.00599 1.03742 D43 0.96204 0.00021 0.00697 -0.00276 0.00423 0.96627 D44 3.06286 -0.00031 0.00814 -0.00033 0.00781 3.07066 D45 -1.13319 0.00021 0.00751 -0.00062 0.00689 -1.12631 D46 -1.06884 -0.00002 0.00721 -0.00382 0.00340 -1.06545 D47 1.03197 -0.00053 0.00837 -0.00139 0.00697 1.03894 D48 3.11911 -0.00001 0.00775 -0.00169 0.00605 3.12516 D49 -0.82887 -0.00076 -0.00415 0.00283 -0.00132 -0.83019 D50 1.34085 0.00074 -0.00521 0.00289 -0.00232 1.33853 D51 -2.88957 0.00015 -0.00414 0.00501 0.00087 -2.88870 D52 0.96955 0.00021 0.00671 0.01417 0.02088 0.99043 D53 3.09423 0.00009 0.00198 -0.00322 -0.00119 3.09304 D54 -1.11793 0.00001 0.00554 0.00325 0.00881 -1.10912 D55 3.05377 0.00039 0.00649 0.01437 0.02084 3.07461 D56 -1.10474 0.00027 0.00175 -0.00302 -0.00123 -1.10597 D57 0.96629 0.00019 0.00531 0.00346 0.00877 0.97506 D58 -1.09202 -0.00024 0.00813 0.01464 0.02275 -1.06927 D59 1.03265 -0.00035 0.00339 -0.00275 0.00068 1.03333 D60 3.10368 -0.00043 0.00695 0.00373 0.01068 3.11436 D61 -3.13055 -0.00002 -0.00907 -0.00904 -0.01817 3.13446 D62 1.04231 0.00009 -0.00814 -0.00735 -0.01543 1.02687 D63 -1.07131 0.00040 -0.00763 -0.00447 -0.01211 -1.08341 D64 2.96756 0.00007 -0.01283 -0.01343 -0.02625 2.94131 D65 -0.19883 0.00016 -0.01173 -0.01322 -0.02495 -0.22378 D66 0.18769 -0.00032 0.01096 -0.00768 0.00327 0.19096 D67 -2.97871 -0.00023 0.01206 -0.00747 0.00458 -2.97413 D68 -0.97577 -0.00067 -0.00340 -0.00665 -0.01000 -0.98577 D69 -3.11758 -0.00070 0.00076 0.01076 0.01150 -3.10608 D70 1.11172 -0.00088 -0.00176 0.00383 0.00209 1.11382 D71 -3.10468 0.00115 -0.00344 0.02901 0.02565 -3.07902 D72 1.03670 0.00111 0.00073 0.04642 0.04716 1.08386 D73 -1.01719 0.00094 -0.00180 0.03949 0.03775 -0.97944 D74 1.12566 0.00044 -0.00424 0.00686 0.00261 1.12827 D75 -1.01615 0.00041 -0.00007 0.02427 0.02411 -0.99204 D76 -3.07004 0.00023 -0.00260 0.01734 0.01471 -3.05533 D77 -0.31235 0.00092 -0.11538 -0.15651 -0.27205 -0.58440 D78 2.87291 0.00032 -0.10113 -0.10843 -0.20988 2.66304 D79 1.83001 -0.00001 -0.11551 -0.17852 -0.29366 1.53635 D80 -1.26791 -0.00061 -0.10126 -0.13043 -0.23148 -1.49939 D81 -2.34178 -0.00120 -0.11799 -0.17892 -0.29688 -2.63866 D82 0.84348 -0.00180 -0.10374 -0.13083 -0.23471 0.60878 D83 -2.92826 0.00120 0.10352 0.31122 0.41450 -2.51376 D84 1.21805 0.00105 0.10296 0.30448 0.40745 1.62550 D85 -0.87308 0.00111 0.10782 0.30992 0.41797 -0.45511 D86 3.01228 0.00124 0.00357 0.02833 0.03192 3.04420 D87 0.93147 0.00065 0.00337 0.02600 0.02939 0.96086 D88 -1.15684 0.00070 0.00368 0.02770 0.03140 -1.12545 D89 0.94156 0.00026 0.00468 0.02827 0.03294 0.97450 D90 -1.13925 -0.00033 0.00447 0.02594 0.03040 -1.10885 D91 3.05562 -0.00028 0.00478 0.02764 0.03242 3.08803 D92 -1.15966 0.00046 0.00527 0.02955 0.03481 -1.12485 D93 3.04272 -0.00013 0.00507 0.02722 0.03228 3.07500 D94 0.95440 -0.00008 0.00537 0.02893 0.03429 0.98869 D95 -2.96342 0.00135 -0.02277 -0.04738 -0.07013 -3.03356 D96 -0.82961 -0.00012 -0.01998 -0.04309 -0.06308 -0.89268 D97 1.24389 0.00066 -0.02257 -0.04756 -0.07013 1.17376 D98 2.23201 0.00014 0.01108 0.01636 0.02744 2.25945 D99 -2.02298 0.00064 0.01015 0.01743 0.02758 -1.99540 D100 0.11809 -0.00048 0.01263 0.01400 0.02663 0.14472 D101 -0.88496 0.00003 0.01000 0.01615 0.02615 -0.85881 D102 1.14323 0.00054 0.00908 0.01722 0.02630 1.16953 D103 -2.99888 -0.00059 0.01155 0.01379 0.02534 -2.97354 D104 3.13645 0.00034 0.01769 0.07430 0.09214 -3.05459 D105 -0.05094 0.00110 0.00273 0.02392 0.02649 -0.02445 D106 -2.80432 -0.00096 0.00209 -0.05543 -0.05334 -2.85766 D107 -0.74709 0.00070 0.00103 -0.05402 -0.05299 -0.80008 D108 1.37587 -0.00058 0.00202 -0.05218 -0.05015 1.32572 Item Value Threshold Converged? Maximum Force 0.006091 0.002500 NO RMS Force 0.001176 0.001667 YES Maximum Displacement 0.571241 0.010000 NO RMS Displacement 0.085160 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548620 0.000000 3 O 1.445192 2.487624 0.000000 4 C 1.541030 2.562649 2.344789 0.000000 5 C 2.531886 1.529950 2.871355 3.890881 0.000000 6 N 2.457546 1.464182 3.741942 3.109242 2.461585 7 C 2.419084 2.911355 1.382735 3.654368 2.510513 8 C 2.532733 3.902766 2.950842 1.532099 5.064244 9 O 2.436969 3.057187 2.663682 1.423913 4.294065 10 C 2.896849 2.502768 2.415894 4.203229 1.529977 11 O 3.757653 2.380401 4.175107 4.918258 1.421752 12 C 3.479544 2.489675 4.767413 3.616002 3.589097 13 C 3.738743 4.298626 2.378877 4.671021 3.858736 14 O 2.909381 3.527695 2.280676 4.269130 2.969636 15 C 3.905165 5.099318 4.298234 2.548301 6.396522 16 O 2.855527 4.159862 3.574483 2.367456 5.221387 17 C 4.758117 3.828489 6.116940 4.906059 4.689166 18 O 3.750005 2.844094 4.880353 3.528951 4.077409 19 O 4.057536 4.650851 2.667260 4.597106 4.521821 20 O 4.749495 5.244622 3.462013 5.794024 4.540524 21 O 4.879048 6.222494 5.143082 3.746706 7.410750 22 H 1.094169 2.180042 2.071403 2.177426 2.879993 23 H 2.167789 1.093814 2.838958 2.670276 2.162215 24 H 2.159664 2.692159 3.296596 1.092104 4.181545 25 H 2.788705 2.150389 3.211005 4.269446 1.103118 26 H 2.980877 2.122285 4.210559 3.853744 2.585825 27 H 2.767612 4.262265 2.618722 2.168825 5.187622 28 H 2.470566 3.209759 2.140333 1.931307 4.167507 29 H 3.896828 3.465451 3.342585 5.266078 2.175639 30 H 3.272293 2.764932 2.714280 4.285660 2.160851 31 H 4.468206 3.228930 4.694366 5.737531 1.952954 32 H 3.840965 4.393209 3.017786 5.157776 3.640163 33 H 4.183543 5.147063 4.873298 2.747132 6.566078 34 H 4.250931 5.361239 4.406058 2.846039 6.636480 35 H 3.758121 5.116281 4.289423 3.197452 6.130889 36 H 5.251615 4.536399 6.649260 5.094086 5.586243 37 H 5.527298 4.382369 6.802667 5.751632 5.041391 38 H 4.837031 4.020487 6.210888 5.186334 4.692167 39 H 5.032115 5.607018 3.623775 5.548224 5.368500 40 H 5.706411 6.971027 6.037259 4.464043 8.231211 6 7 8 9 10 6 N 0.000000 7 C 4.219667 0.000000 8 C 4.344469 4.268281 0.000000 9 O 3.874912 3.916768 2.450258 0.000000 10 C 3.800385 1.539399 5.215262 4.308174 0.000000 11 O 2.856004 3.786336 6.243683 5.141015 2.451514 12 C 1.379051 5.389797 4.909025 4.138645 4.873018 13 C 5.683726 1.539534 5.079681 4.601065 2.501024 14 O 4.518200 1.427680 4.593698 4.904164 2.448416 15 C 5.402448 5.658767 1.522488 2.946438 6.550971 16 O 4.248270 4.686391 1.424513 3.645513 5.621604 17 C 2.448086 6.665310 6.012841 5.572720 6.116618 18 O 2.286482 5.634990 4.911336 3.647149 5.116391 19 O 6.088886 2.435156 5.007037 4.149617 3.203705 20 O 6.570800 2.387955 6.107358 5.808831 3.155825 21 O 6.489293 6.415863 2.350365 4.279517 7.503196 22 H 2.626753 2.771611 2.656892 3.370695 3.403953 23 H 2.072459 3.366081 4.167239 2.645363 2.800556 24 H 2.717434 4.503736 2.142113 2.018670 4.815663 25 H 2.668441 2.730491 5.224780 4.954323 2.144901 26 H 1.016397 4.474359 4.904330 4.768358 4.042908 27 H 4.977405 3.847724 1.104260 2.751958 5.027501 28 H 4.304887 3.309322 2.719747 0.973116 3.845035 29 H 4.621217 2.162506 6.199441 5.391836 1.097066 30 H 4.138160 2.169090 5.419178 4.028797 1.097743 31 H 3.730815 4.032484 6.993645 5.955168 2.607368 32 H 5.425528 1.929868 5.409748 5.680546 2.848766 33 H 5.178527 6.236194 2.149381 3.210661 6.943119 34 H 5.851277 5.765556 2.168868 2.684655 6.618213 35 H 5.207747 5.375033 1.920478 4.342767 6.439446 36 H 3.205998 7.362999 6.066138 5.747143 6.948774 37 H 3.128957 7.231089 6.964118 6.254980 6.473824 38 H 2.562918 6.655431 6.145956 6.062393 6.180433 39 H 7.052344 3.254816 5.863015 5.042700 3.956827 40 H 7.139779 7.337141 3.190343 4.893128 8.374912 11 12 13 14 15 11 O 0.000000 12 C 3.595368 0.000000 13 C 4.948369 6.769608 0.000000 14 O 4.295770 5.840278 2.404330 0.000000 15 C 7.465301 5.648587 6.312926 6.087025 0.000000 16 O 6.421976 4.919015 5.705322 4.600162 2.411743 17 C 4.510359 1.528405 8.114286 6.904600 6.670890 18 O 4.035421 1.221284 6.855266 6.336019 5.424214 19 O 5.504597 6.986364 1.333480 3.565368 6.000600 20 O 5.551337 7.734253 1.216563 2.701116 7.376634 21 O 8.582305 6.842689 6.964507 6.614912 1.435151 22 H 4.162053 3.795013 4.159935 2.690238 4.121832 23 H 2.591374 2.531410 4.513863 4.291970 5.146681 24 H 5.006634 2.890219 5.645678 5.032198 2.781569 25 H 2.087500 3.962646 4.157779 2.612898 6.649019 26 H 2.933992 2.057733 5.997582 4.476724 6.054758 27 H 6.465124 5.701209 4.388386 4.176190 2.132285 28 H 5.109071 4.777352 3.758862 4.415954 3.396232 29 H 2.758745 5.722832 2.738415 2.675901 7.574280 30 H 2.684415 4.975280 2.696101 3.384212 6.598908 31 H 0.969718 4.519166 5.050841 4.414344 8.276780 32 H 4.846322 6.747478 2.290974 0.973771 6.871712 33 H 7.502991 5.189756 7.053102 6.661921 1.100137 34 H 7.650207 6.028286 6.218329 6.407616 1.097202 35 H 7.364774 5.844448 6.250184 5.195581 2.459219 36 H 5.507947 2.138352 8.785460 7.624680 6.491018 37 H 4.545700 2.155980 8.643326 7.539191 7.618995 38 H 4.619781 2.210412 8.165362 6.666447 6.935894 39 H 6.283743 7.950620 1.860885 4.236016 6.785150 40 H 9.347479 7.347624 7.879151 7.567810 1.970303 16 17 18 19 20 16 O 0.000000 17 C 5.741589 0.000000 18 O 5.233000 2.413835 0.000000 19 O 5.924469 8.435338 6.839240 0.000000 20 O 6.591973 9.006125 7.914037 2.255809 0.000000 21 O 2.702106 7.744654 6.745475 6.726348 7.906421 22 H 2.415287 4.816352 4.335547 4.712176 4.998430 23 H 4.714064 4.020476 2.399793 4.578940 5.553421 24 H 2.585081 4.056403 2.802363 5.607617 6.754463 25 H 5.098685 4.820005 4.694948 5.048322 4.658930 26 H 4.546534 2.543188 3.163278 6.591611 6.746898 27 H 2.086293 6.888660 5.697100 4.279286 5.359224 28 H 3.958432 6.253811 4.366030 3.201071 4.971171 29 H 6.515470 6.850267 6.046883 3.642483 2.963104 30 H 6.058541 6.328942 4.961512 2.945239 3.491170 31 H 7.134672 5.315519 4.993578 5.729959 5.455281 32 H 5.449530 7.805605 7.225075 3.590945 2.124904 33 H 2.687323 6.062879 4.934261 6.778042 8.148944 34 H 3.365135 7.180628 5.605693 5.681074 7.324501 35 H 0.971474 6.595996 6.132190 6.435495 7.075162 36 H 5.782397 1.094944 2.665349 9.010635 9.738721 37 H 6.778106 1.094984 2.789825 8.953302 9.504815 38 H 5.641153 1.094071 3.315164 8.642353 8.964075 39 H 6.787842 9.400821 7.781096 0.985673 2.288049 40 H 3.490270 8.168194 7.179582 7.572689 8.840192 21 22 23 24 25 21 O 0.000000 22 H 4.849892 0.000000 23 H 6.411885 3.063740 0.000000 24 H 4.024949 2.604856 2.759273 0.000000 25 H 7.510961 2.699270 3.059809 4.535172 0.000000 26 H 7.007104 2.806169 2.935813 3.507732 2.391108 27 H 2.596949 2.913449 4.534387 3.058769 5.339479 28 H 4.568884 3.434617 2.851749 2.800070 4.843687 29 H 8.457456 4.238881 3.805638 5.874528 2.481116 30 H 7.664817 4.034856 2.614995 4.895393 3.057654 31 H 9.342181 4.784555 3.489105 5.903119 2.344393 32 H 7.321656 3.657036 5.088261 5.968786 3.284511 33 H 2.100648 4.384410 5.153246 2.529441 6.828311 34 H 2.106934 4.696073 5.208366 3.212045 7.039154 35 H 2.197045 3.285625 5.653432 3.435766 5.960628 36 H 7.529489 5.307360 4.641229 4.105076 5.736992 37 H 8.751439 5.674871 4.435273 4.946402 5.251986 38 H 7.873185 4.656198 4.477238 4.414792 4.568338 39 H 7.422092 5.642973 5.513501 6.570224 5.866460 40 H 0.967072 5.702551 7.094061 4.587818 8.358600 26 27 28 29 30 26 H 0.000000 27 H 5.493901 0.000000 28 H 5.125690 2.624599 0.000000 29 H 4.689081 5.937008 4.878959 0.000000 30 H 4.585931 5.237316 3.520950 1.777634 0.000000 31 H 3.644891 7.118477 5.818433 2.505042 2.927995 32 H 5.346686 4.863800 5.087638 2.739067 3.737477 33 H 5.847497 3.045068 3.901291 7.997225 6.977584 34 H 6.610138 2.449784 3.041899 7.653229 6.496544 35 H 5.464581 2.335739 4.605050 7.298325 6.884045 36 H 3.416019 7.041389 6.539169 7.756353 7.110153 37 H 3.190360 7.801293 6.901367 7.122517 6.604158 38 H 2.230985 6.986224 6.675046 6.825033 6.573103 39 H 7.531384 5.053519 4.077305 4.195428 3.667506 40 H 7.682798 3.527219 5.270712 9.353365 8.488103 31 32 33 34 35 31 H 0.000000 32 H 4.794620 0.000000 33 H 8.375233 7.517182 0.000000 34 H 8.457447 7.134391 1.785547 0.000000 35 H 8.052344 5.965092 2.841452 3.464653 0.000000 36 H 6.351335 8.559478 5.736002 7.022210 6.556657 37 H 5.276775 8.393280 7.012449 8.046481 7.653148 38 H 5.323272 7.548470 6.386546 7.567239 6.460577 39 H 6.411468 4.061451 7.615524 6.400535 7.231529 40 H 10.142536 8.285065 2.274180 2.462153 2.957466 36 37 38 39 40 36 H 0.000000 37 H 1.760790 0.000000 38 H 1.781421 1.785372 0.000000 39 H 9.987476 9.893138 9.604682 0.000000 40 H 7.832371 9.169749 8.343158 8.252360 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169329 0.074794 -0.331237 2 6 0 0.217734 -1.416316 0.084059 3 8 0 -1.077706 0.706815 0.034867 4 6 0 1.227738 0.916568 0.407653 5 6 0 -1.059620 -2.138762 -0.348591 6 7 0 1.394541 -2.047493 -0.516417 7 6 0 -2.249752 0.071667 -0.332354 8 6 0 1.396550 2.288935 -0.252225 9 8 0 0.900928 1.027546 1.789103 10 6 0 -2.283247 -1.382284 0.172280 11 8 0 -0.991140 -3.465590 0.157589 12 6 0 2.464704 -2.477136 0.239849 13 6 0 -3.440738 0.832221 0.278611 14 8 0 -2.367860 0.126596 -1.754080 15 6 0 2.421895 3.167327 0.451385 16 8 0 1.811850 2.041089 -1.592126 17 6 0 3.467387 -3.349963 -0.514352 18 8 0 2.618345 -2.167669 1.411241 19 8 0 -3.219941 1.394136 1.467589 20 8 0 -4.525007 0.794078 -0.271781 21 8 0 2.542057 4.337863 -0.370240 22 1 0 0.300475 0.165582 -1.413717 23 1 0 0.331705 -1.480575 1.170020 24 1 0 2.187440 0.396940 0.367045 25 1 0 -1.103243 -2.139684 -1.450845 26 1 0 1.264923 -2.469583 -1.431896 27 1 0 0.433047 2.828257 -0.238654 28 1 0 -0.040736 1.270973 1.820209 29 1 0 -3.209860 -1.859241 -0.170434 30 1 0 -2.279809 -1.390023 1.269991 31 1 0 -1.800709 -3.929379 -0.106705 32 1 0 -3.319191 0.236808 -1.930297 33 1 0 3.376805 2.624525 0.513159 34 1 0 2.090382 3.412817 1.468089 35 1 0 2.009158 2.918249 -1.960122 36 1 0 4.468731 -2.940905 -0.344397 37 1 0 3.458361 -4.361095 -0.094208 38 1 0 3.284250 -3.404518 -1.591606 39 1 0 -4.087564 1.764114 1.753767 40 1 0 3.349973 4.807970 -0.122250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3032332 0.2633992 0.1646230 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1948.3461367575 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34330901 A.U. after 13 cycles Convg = 0.6323D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007725638 RMS 0.001544754 Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.86D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00045 0.00235 0.00357 0.00478 0.00509 Eigenvalues --- 0.00517 0.00544 0.01091 0.01234 0.01341 Eigenvalues --- 0.01381 0.01422 0.01510 0.01583 0.02211 Eigenvalues --- 0.02425 0.02576 0.02726 0.03071 0.03893 Eigenvalues --- 0.04181 0.04231 0.04288 0.04332 0.04596 Eigenvalues --- 0.04650 0.04827 0.05071 0.05116 0.05198 Eigenvalues --- 0.05653 0.05821 0.05912 0.06093 0.06297 Eigenvalues --- 0.06747 0.07304 0.07391 0.07444 0.07651 Eigenvalues --- 0.07760 0.07900 0.08097 0.08877 0.10619 Eigenvalues --- 0.11087 0.11450 0.13429 0.14031 0.15050 Eigenvalues --- 0.15337 0.15850 0.15996 0.16003 0.16009 Eigenvalues --- 0.16026 0.16072 0.16161 0.16323 0.16435 Eigenvalues --- 0.17044 0.17523 0.17598 0.18247 0.19217 Eigenvalues --- 0.19800 0.20366 0.21772 0.22192 0.23754 Eigenvalues --- 0.24785 0.24979 0.25027 0.26291 0.26524 Eigenvalues --- 0.26683 0.26869 0.27131 0.27900 0.29600 Eigenvalues --- 0.31355 0.34072 0.34248 0.34287 0.34357 Eigenvalues --- 0.34401 0.34413 0.34531 0.34550 0.34576 Eigenvalues --- 0.34618 0.34673 0.34693 0.35527 0.37583 Eigenvalues --- 0.38234 0.39392 0.41276 0.41371 0.41513 Eigenvalues --- 0.41920 0.42639 0.47148 0.51288 0.51340 Eigenvalues --- 0.51427 0.51543 0.51868 0.62663 0.66425 Eigenvalues --- 0.72865 0.85884 0.93867 1.012541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.579 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.93184 0.06816 Cosine: 0.999 > 0.970 Length: 0.991 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06097605 RMS(Int)= 0.01265964 Iteration 2 RMS(Cart)= 0.01820535 RMS(Int)= 0.00049443 Iteration 3 RMS(Cart)= 0.00062944 RMS(Int)= 0.00002296 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92647 -0.00015 -0.00022 0.00088 0.00067 2.92714 R2 2.73102 0.00192 -0.00005 0.00132 0.00127 2.73229 R3 2.91212 -0.00114 -0.00004 0.00036 0.00033 2.91245 R4 2.06768 -0.00022 0.00000 -0.00006 -0.00006 2.06762 R5 2.89119 0.00112 0.00008 0.00066 0.00074 2.89193 R6 2.76690 -0.00398 -0.00071 0.00109 0.00038 2.76728 R7 2.06701 0.00003 -0.00003 0.00071 0.00067 2.06768 R8 2.61299 0.00773 -0.00034 0.01255 0.01221 2.62520 R9 2.89525 0.00181 0.00013 0.00211 0.00224 2.89748 R10 2.69080 -0.00254 -0.00003 -0.00362 -0.00365 2.68716 R11 2.06378 0.00090 0.00009 0.00058 0.00068 2.06446 R12 2.89124 0.00056 -0.00000 0.00237 0.00237 2.89360 R13 2.68672 -0.00008 0.00000 0.00060 0.00060 2.68732 R14 2.08459 -0.00030 0.00017 -0.00078 -0.00061 2.08398 R15 2.60603 -0.00333 -0.00045 0.00063 0.00019 2.60621 R16 1.92071 -0.00469 -0.00021 -0.00241 -0.00262 1.91809 R17 2.90904 0.00097 -0.00033 0.00555 0.00521 2.91425 R18 2.90930 -0.00131 -0.00029 -0.00111 -0.00140 2.90790 R19 2.69792 -0.00692 0.00081 -0.01610 -0.01529 2.68263 R20 2.87709 0.00157 0.00014 -0.00016 -0.00002 2.87707 R21 2.69194 -0.00021 -0.00018 0.00064 0.00045 2.69239 R22 2.08675 -0.00107 -0.00006 -0.00055 -0.00061 2.08614 R23 1.83892 0.00044 0.00002 0.00031 0.00033 1.83925 R24 2.07315 -0.00012 -0.00004 -0.00059 -0.00063 2.07253 R25 2.07443 -0.00083 -0.00003 -0.00096 -0.00099 2.07344 R26 1.83250 0.00053 -0.00000 0.00052 0.00052 1.83302 R27 2.88827 -0.00278 -0.00044 -0.00051 -0.00095 2.88732 R28 2.30789 0.00023 0.00008 0.00073 0.00081 2.30870 R29 2.51991 0.00343 0.00037 0.00023 0.00060 2.52051 R30 2.29897 -0.00092 -0.00031 0.00260 0.00229 2.30126 R31 1.84016 0.00149 -0.00029 0.00404 0.00375 1.84391 R32 2.71204 -0.00140 0.00007 -0.00124 -0.00117 2.71087 R33 2.07896 0.00003 -0.00002 -0.00008 -0.00010 2.07885 R34 2.07341 -0.00025 -0.00009 0.00021 0.00012 2.07353 R35 1.83582 0.00095 0.00012 0.00065 0.00077 1.83659 R36 2.06914 -0.00064 -0.00001 -0.00130 -0.00131 2.06783 R37 2.06922 -0.00008 -0.00001 0.00033 0.00032 2.06954 R38 2.06749 0.00010 0.00003 0.00016 0.00018 2.06768 R39 1.86265 -0.00715 -0.00049 -0.00167 -0.00216 1.86049 R40 1.82750 0.00086 0.00000 0.00071 0.00071 1.82822 A1 1.96073 -0.00033 -0.00066 0.00302 0.00234 1.96307 A2 1.95617 0.00073 0.00019 0.00043 0.00062 1.95679 A3 1.91926 -0.00028 0.00016 -0.00329 -0.00313 1.91613 A4 1.80523 -0.00012 0.00016 0.00236 0.00253 1.80776 A5 1.89416 0.00071 0.00025 0.00163 0.00189 1.89605 A6 1.92486 -0.00070 -0.00010 -0.00387 -0.00398 1.92088 A7 1.93129 0.00134 -0.00010 0.00398 0.00389 1.93517 A8 1.90732 0.00059 0.00050 0.00281 0.00333 1.91065 A9 1.90294 -0.00036 -0.00009 0.00030 0.00022 1.90315 A10 1.92997 -0.00129 0.00015 -0.00399 -0.00386 1.92612 A11 1.91772 -0.00030 -0.00022 -0.00119 -0.00142 1.91630 A12 1.87349 -0.00000 -0.00025 -0.00203 -0.00229 1.87120 A13 2.05245 -0.00072 -0.00026 -0.00096 -0.00122 2.05123 A14 1.93741 0.00351 0.00011 0.00345 0.00355 1.94096 A15 1.92849 -0.00112 0.00010 -0.00081 -0.00071 1.92778 A16 1.90267 -0.00116 0.00002 -0.00269 -0.00268 1.90000 A17 1.95340 -0.00243 -0.00020 -0.00711 -0.00731 1.94609 A18 1.88952 -0.00049 -0.00015 0.00366 0.00351 1.89304 A19 1.84923 0.00159 0.00012 0.00365 0.00378 1.85301 A20 1.91556 -0.00005 0.00025 -0.00027 -0.00002 1.91554 A21 1.87526 0.00016 -0.00007 0.00117 0.00111 1.87637 A22 1.89228 0.00051 -0.00019 0.00523 0.00503 1.89731 A23 1.95923 -0.00035 -0.00012 -0.00121 -0.00133 1.95790 A24 1.88490 0.00029 0.00038 -0.00122 -0.00085 1.88405 A25 1.93571 -0.00054 -0.00025 -0.00342 -0.00367 1.93204 A26 2.13306 0.00116 -0.00011 0.00288 0.00264 2.13570 A27 2.03299 -0.00008 0.00040 -0.00557 -0.00531 2.02768 A28 2.05277 -0.00091 0.00034 -0.00865 -0.00844 2.04433 A29 1.94467 -0.00138 -0.00023 -0.00457 -0.00479 1.93989 A30 1.90013 -0.00145 0.00126 -0.00682 -0.00559 1.89454 A31 1.89327 0.00386 -0.00089 0.03407 0.03323 1.92650 A32 1.89618 0.00265 0.00149 -0.00612 -0.00471 1.89147 A33 1.94012 -0.00212 0.00063 -0.01351 -0.01296 1.92716 A34 1.88829 -0.00160 -0.00235 -0.00311 -0.00558 1.88272 A35 1.97355 -0.00280 -0.00053 -0.00571 -0.00624 1.96731 A36 1.85604 0.00313 0.00041 0.00952 0.00993 1.86598 A37 1.91352 -0.00041 -0.00017 -0.00278 -0.00296 1.91056 A38 1.91637 -0.00107 -0.00017 -0.00251 -0.00265 1.91371 A39 1.87566 0.00180 0.00051 0.00181 0.00230 1.87796 A40 1.92934 -0.00072 -0.00007 -0.00040 -0.00046 1.92888 A41 1.84690 -0.00091 -0.00002 -0.00316 -0.00318 1.84372 A42 1.91558 0.00060 0.00045 -0.00241 -0.00199 1.91358 A43 1.93285 0.00038 0.00061 -0.00148 -0.00088 1.93197 A44 1.91181 -0.00100 -0.00060 -0.00071 -0.00129 1.91052 A45 1.90350 -0.00062 0.00064 -0.00798 -0.00733 1.89617 A46 1.91176 0.00044 -0.00059 0.00541 0.00483 1.91659 A47 1.88805 0.00021 -0.00055 0.00736 0.00681 1.89486 A48 1.88504 -0.00043 0.00010 -0.00288 -0.00278 1.88225 A49 2.00028 0.00154 0.00019 0.00276 0.00295 2.00323 A50 2.14679 -0.00044 -0.00007 -0.00060 -0.00068 2.14612 A51 2.13586 -0.00110 -0.00012 -0.00207 -0.00219 2.13367 A52 2.01964 -0.00511 0.00082 -0.01199 -0.01113 2.00852 A53 2.08799 0.00665 -0.00008 0.00887 0.00883 2.09683 A54 2.17023 -0.00128 -0.00044 0.00275 0.00235 2.17258 A55 1.83940 0.00211 0.00149 0.00087 0.00236 1.84175 A56 1.83628 0.00215 0.00013 0.00219 0.00232 1.83860 A57 1.90271 0.00072 0.00001 0.00260 0.00261 1.90532 A58 1.93247 -0.00085 0.00016 -0.00370 -0.00353 1.92894 A59 1.94109 -0.00100 -0.00021 -0.00088 -0.00110 1.94000 A60 1.95337 -0.00108 -0.00011 -0.00035 -0.00046 1.95291 A61 1.89718 0.00013 0.00003 0.00020 0.00023 1.89741 A62 1.83218 0.00026 -0.00029 0.00181 0.00152 1.83370 A63 1.88600 0.00117 -0.00006 0.00623 0.00617 1.89217 A64 1.90985 -0.00145 0.00003 -0.00579 -0.00577 1.90408 A65 1.98727 -0.00011 0.00021 -0.00252 -0.00232 1.98495 A66 1.86812 0.00057 0.00001 0.00325 0.00326 1.87138 A67 1.90132 -0.00013 -0.00012 0.00193 0.00181 1.90313 A68 1.90750 0.00001 -0.00008 -0.00258 -0.00269 1.90481 A69 1.84554 0.00251 -0.00067 0.01218 0.01151 1.85705 A70 1.89613 -0.00103 -0.00004 -0.00431 -0.00435 1.89178 D1 0.84204 0.00028 0.00128 -0.00996 -0.00869 0.83336 D2 2.97126 -0.00007 0.00174 -0.01051 -0.00876 2.96250 D3 -1.26906 0.00005 0.00167 -0.01119 -0.00951 -1.27857 D4 2.86592 0.00039 0.00118 -0.00473 -0.00355 2.86237 D5 -1.28804 0.00003 0.00164 -0.00527 -0.00363 -1.29168 D6 0.75482 0.00016 0.00157 -0.00595 -0.00438 0.75045 D7 -1.26954 -0.00020 0.00130 -0.01177 -0.01047 -1.28002 D8 0.85967 -0.00056 0.00175 -0.01231 -0.01055 0.84912 D9 2.90254 -0.00043 0.00169 -0.01299 -0.01130 2.89125 D10 -0.88255 0.00010 -0.00239 0.00718 0.00479 -0.87777 D11 -2.99552 -0.00052 -0.00237 0.00360 0.00122 -2.99430 D12 1.24339 0.00002 -0.00244 0.00612 0.00368 1.24707 D13 2.89921 0.00017 -0.00225 -0.02926 -0.03150 2.86771 D14 -1.20612 -0.00124 -0.00236 -0.03655 -0.03890 -1.24502 D15 0.81934 -0.00063 -0.00214 -0.03417 -0.03630 0.78305 D16 -1.26793 0.00008 -0.00284 -0.02394 -0.02679 -1.29472 D17 0.90992 -0.00133 -0.00295 -0.03123 -0.03418 0.87573 D18 2.93539 -0.00072 -0.00274 -0.02885 -0.03158 2.90380 D19 0.75465 0.00053 -0.00252 -0.02254 -0.02506 0.72960 D20 2.93250 -0.00089 -0.00262 -0.02982 -0.03245 2.90005 D21 -1.32521 -0.00027 -0.00241 -0.02745 -0.02985 -1.35506 D22 -0.92645 -0.00012 0.00046 0.00396 0.00443 -0.92202 D23 -3.06136 0.00023 0.00051 0.00487 0.00537 -3.05598 D24 1.12867 0.00050 0.00095 0.00538 0.00633 1.13500 D25 -3.04232 -0.00090 -0.00021 0.00042 0.00023 -3.04209 D26 1.10595 -0.00054 -0.00016 0.00133 0.00117 1.10712 D27 -0.98720 -0.00028 0.00028 0.00184 0.00212 -0.98508 D28 1.17586 0.00008 0.00015 0.00612 0.00627 1.18213 D29 -0.95905 0.00044 0.00019 0.00702 0.00721 -0.95184 D30 -3.05221 0.00070 0.00063 0.00753 0.00816 -3.04405 D31 1.94951 -0.00042 -0.00030 -0.04461 -0.04491 1.90460 D32 -1.57918 -0.00014 0.00168 -0.07926 -0.07757 -1.65675 D33 -2.20366 0.00081 0.00001 -0.04036 -0.04036 -2.24402 D34 0.55083 0.00108 0.00199 -0.07500 -0.07302 0.47781 D35 -0.11188 -0.00030 -0.00033 -0.04534 -0.04567 -0.15755 D36 2.64261 -0.00003 0.00165 -0.07999 -0.07834 2.56428 D37 0.94921 0.00011 0.00135 0.00313 0.00448 0.95368 D38 3.04012 0.00160 0.00392 -0.01170 -0.00781 3.03231 D39 -1.19196 0.00104 0.00130 -0.00013 0.00114 -1.19081 D40 3.13000 -0.00019 -0.00023 -0.01450 -0.01473 3.11527 D41 -1.04880 -0.00108 -0.00047 -0.01463 -0.01511 -1.06391 D42 1.03742 -0.00035 -0.00041 -0.01112 -0.01153 1.02588 D43 0.96627 0.00044 -0.00029 -0.01079 -0.01107 0.95520 D44 3.07066 -0.00045 -0.00053 -0.01092 -0.01146 3.05920 D45 -1.12631 0.00028 -0.00047 -0.00741 -0.00788 -1.13419 D46 -1.06545 0.00018 -0.00023 -0.01344 -0.01366 -1.07911 D47 1.03894 -0.00071 -0.00048 -0.01357 -0.01404 1.02490 D48 3.12516 0.00002 -0.00041 -0.01005 -0.01047 3.11469 D49 -0.83019 -0.00098 0.00009 0.01299 0.01308 -0.81711 D50 1.33853 0.00100 0.00016 0.01171 0.01188 1.35040 D51 -2.88870 0.00007 -0.00006 0.01452 0.01446 -2.87425 D52 0.99043 0.00060 -0.00142 0.00653 0.00509 0.99553 D53 3.09304 0.00045 0.00008 -0.00593 -0.00586 3.08718 D54 -1.10912 0.00031 -0.00060 0.00180 0.00119 -1.10792 D55 3.07461 0.00055 -0.00142 0.00704 0.00562 3.08023 D56 -1.10597 0.00040 0.00008 -0.00541 -0.00533 -1.11130 D57 0.97506 0.00026 -0.00060 0.00231 0.00172 0.97678 D58 -1.06927 -0.00015 -0.00155 0.00111 -0.00044 -1.06972 D59 1.03333 -0.00030 -0.00005 -0.01135 -0.01139 1.02194 D60 3.11436 -0.00044 -0.00073 -0.00362 -0.00434 3.11002 D61 3.13446 0.00007 0.00124 0.00105 0.00229 3.13675 D62 1.02687 0.00024 0.00105 0.00134 0.00239 1.02927 D63 -1.08341 0.00048 0.00083 0.00615 0.00697 -1.07645 D64 2.94131 0.00032 0.00179 -0.02320 -0.02139 2.91992 D65 -0.22378 0.00038 0.00170 -0.01907 -0.01734 -0.24112 D66 0.19096 -0.00014 -0.00022 0.01113 0.01088 0.20184 D67 -2.97413 -0.00008 -0.00031 0.01527 0.01493 -2.95920 D68 -0.98577 -0.00047 0.00068 -0.01008 -0.00939 -0.99516 D69 -3.10608 -0.00091 -0.00078 -0.00171 -0.00249 -3.10856 D70 1.11382 -0.00106 -0.00014 -0.00908 -0.00921 1.10461 D71 -3.07902 0.00046 -0.00175 0.00513 0.00340 -3.07562 D72 1.08386 0.00002 -0.00321 0.01351 0.01030 1.09415 D73 -0.97944 -0.00013 -0.00257 0.00614 0.00358 -0.97586 D74 1.12827 0.00204 -0.00018 0.02090 0.02069 1.14896 D75 -0.99204 0.00159 -0.00164 0.02927 0.02759 -0.96445 D76 -3.05533 0.00145 -0.00100 0.02191 0.02087 -3.03446 D77 -0.58440 0.00181 0.01854 -0.27259 -0.25406 -0.83846 D78 2.66304 -0.00064 0.01431 -0.26905 -0.25474 2.40829 D79 1.53635 0.00087 0.02002 -0.28601 -0.26601 1.27034 D80 -1.49939 -0.00159 0.01578 -0.28246 -0.26669 -1.76609 D81 -2.63866 -0.00109 0.02024 -0.30770 -0.28745 -2.92612 D82 0.60878 -0.00354 0.01600 -0.30416 -0.28814 0.32063 D83 -2.51376 -0.00003 -0.02825 0.21883 0.19055 -2.32321 D84 1.62550 0.00047 -0.02777 0.21027 0.18256 1.80806 D85 -0.45511 -0.00052 -0.02849 0.22772 0.19920 -0.25591 D86 3.04420 0.00132 -0.00218 0.01900 0.01683 3.06103 D87 0.96086 0.00095 -0.00200 0.01751 0.01551 0.97637 D88 -1.12545 0.00086 -0.00214 0.01789 0.01575 -1.10970 D89 0.97450 -0.00011 -0.00225 0.01235 0.01011 0.98460 D90 -1.10885 -0.00048 -0.00207 0.01087 0.00879 -1.10005 D91 3.08803 -0.00057 -0.00221 0.01124 0.00903 3.09706 D92 -1.12485 0.00029 -0.00237 0.01319 0.01081 -1.11403 D93 3.07500 -0.00008 -0.00220 0.01170 0.00950 3.08450 D94 0.98869 -0.00017 -0.00234 0.01208 0.00974 0.99843 D95 -3.03356 0.00197 0.00478 0.01851 0.02329 -3.01026 D96 -0.89268 -0.00011 0.00430 0.01600 0.02030 -0.87238 D97 1.17376 0.00100 0.00478 0.01643 0.02120 1.19496 D98 2.25945 0.00011 -0.00187 0.02854 0.02668 2.28613 D99 -1.99540 0.00066 -0.00188 0.03274 0.03085 -1.96455 D100 0.14472 -0.00049 -0.00182 0.02328 0.02147 0.16619 D101 -0.85881 0.00004 -0.00178 0.02441 0.02264 -0.83617 D102 1.16953 0.00059 -0.00179 0.02861 0.02681 1.19633 D103 -2.97354 -0.00056 -0.00173 0.01915 0.01743 -2.95611 D104 -3.05459 -0.00173 -0.00628 0.01997 0.01368 -3.04091 D105 -0.02445 0.00137 -0.00181 0.01659 0.01479 -0.00967 D106 -2.85766 -0.00080 0.00364 -0.00516 -0.00152 -2.85918 D107 -0.80008 0.00079 0.00361 -0.00124 0.00237 -0.79771 D108 1.32572 -0.00052 0.00342 -0.00186 0.00156 1.32728 Item Value Threshold Converged? Maximum Force 0.007726 0.002500 NO RMS Force 0.001545 0.001667 YES Maximum Displacement 0.534497 0.010000 NO RMS Displacement 0.074359 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548975 0.000000 3 O 1.445865 2.490423 0.000000 4 C 1.541202 2.563620 2.347777 0.000000 5 C 2.535900 1.530343 2.875330 3.893778 0.000000 6 N 2.460897 1.464382 3.745487 3.115946 2.458783 7 C 2.424249 2.914790 1.389198 3.662558 2.512032 8 C 2.536937 3.902489 2.975586 1.533282 5.072503 9 O 2.434960 3.079230 2.646626 1.421982 4.307682 10 C 2.900033 2.504094 2.419486 4.205481 1.531230 11 O 3.761116 2.381941 4.179063 4.919644 1.422070 12 C 3.463757 2.491748 4.760224 3.589589 3.602820 13 C 3.738703 4.297588 2.378622 4.673304 3.856990 14 O 2.942920 3.540426 2.306223 4.308782 2.965079 15 C 3.904734 5.094590 4.308948 2.544010 6.398022 16 O 2.880551 4.165372 3.625212 2.377372 5.244140 17 C 4.759236 3.828988 6.119719 4.906161 4.690620 18 O 3.711427 2.848656 4.858761 3.456671 4.108176 19 O 4.105609 4.596547 2.747537 4.695616 4.402474 20 O 4.715485 5.287126 3.409411 5.733115 4.638201 21 O 4.886406 6.223465 5.165546 3.746427 7.422017 22 H 1.094136 2.178044 2.073326 2.174659 2.887078 23 H 2.168523 1.094171 2.846724 2.670097 2.161793 24 H 2.158105 2.676424 3.295159 1.092463 4.170107 25 H 2.800673 2.154235 3.218871 4.280943 1.102796 26 H 3.014717 2.118038 4.232867 3.896160 2.557924 27 H 2.764567 4.264120 2.643907 2.167446 5.197165 28 H 2.460206 3.230771 2.112130 1.927546 4.179802 29 H 3.898691 3.465850 3.343776 5.267489 2.175859 30 H 3.270763 2.764353 2.715743 4.282432 2.160616 31 H 4.470714 3.229353 4.696678 5.738446 1.951562 32 H 3.849857 4.443807 2.989706 5.142203 3.730770 33 H 4.190857 5.145333 4.887271 2.750201 6.570137 34 H 4.235143 5.347409 4.395452 2.830074 6.624354 35 H 3.786915 5.125070 4.351664 3.204878 6.162090 36 H 5.264825 4.550939 6.665874 5.111231 5.597275 37 H 5.510143 4.362124 6.785356 5.728905 5.026423 38 H 4.851985 4.021908 6.223022 5.209075 4.684717 39 H 5.068761 5.567103 3.679968 5.623217 5.278972 40 H 5.711774 6.968374 6.054776 4.460807 8.238573 6 7 8 9 10 6 N 0.000000 7 C 4.220822 0.000000 8 C 4.334965 4.297860 0.000000 9 O 3.910726 3.909868 2.443631 0.000000 10 C 3.799861 1.542157 5.235148 4.307889 0.000000 11 O 2.854429 3.788306 6.248219 5.162092 2.451738 12 C 1.379149 5.392104 4.856741 4.162261 4.885235 13 C 5.682008 1.538793 5.114582 4.577608 2.498427 14 O 4.531922 1.419589 4.657669 4.918029 2.433307 15 C 5.397027 5.676849 1.522478 2.925667 6.558261 16 O 4.231929 4.744217 1.424754 3.646778 5.663412 17 C 2.450042 6.668464 5.986543 5.611844 6.118854 18 O 2.286521 5.637843 4.810861 3.641270 5.144051 19 O 6.048422 2.426283 5.224666 4.197142 3.043722 20 O 6.602218 2.394298 6.014163 5.745281 3.286267 21 O 6.484474 6.448272 2.351950 4.256898 7.524233 22 H 2.623755 2.778758 2.648754 3.363774 3.412502 23 H 2.071202 3.376112 4.171072 2.677764 2.803733 24 H 2.715278 4.504964 2.146014 2.020081 4.803021 25 H 2.668206 2.730476 5.238389 4.970387 2.145122 26 H 1.015009 4.479998 4.942713 4.817911 4.025394 27 H 4.966070 3.878318 1.103937 2.745380 5.053182 28 H 4.333139 3.294376 2.715698 0.973290 3.845701 29 H 4.618639 2.159257 6.218578 5.389750 1.096734 30 H 4.136695 2.174664 5.436972 4.026618 1.097217 31 H 3.727612 4.031251 6.999763 5.972005 2.606018 32 H 5.484159 1.925829 5.382689 5.635728 2.921357 33 H 5.179840 6.256571 2.151252 3.200668 6.950191 34 H 5.843084 5.762510 2.166355 2.648017 6.607001 35 H 5.190080 5.449904 1.922030 4.338157 6.495003 36 H 3.218881 7.378248 6.048369 5.810402 6.963349 37 H 3.115347 7.216386 6.922637 6.267038 6.456285 38 H 2.565221 6.659584 6.146696 6.113451 6.176372 39 H 7.021349 3.252639 6.044018 5.068835 3.841947 40 H 7.134602 7.365104 3.190336 4.865273 8.389811 11 12 13 14 15 11 O 0.000000 12 C 3.625229 0.000000 13 C 4.946081 6.768811 0.000000 14 O 4.285324 5.852335 2.392462 0.000000 15 C 7.461999 5.595097 6.332372 6.144826 0.000000 16 O 6.434367 4.844839 5.771595 4.705891 2.409679 17 C 4.513445 1.527904 8.113882 6.922024 6.649524 18 O 4.100053 1.221712 6.855116 6.343874 5.307944 19 O 5.328440 6.938069 1.333795 3.595039 6.212771 20 O 5.694960 7.775219 1.217776 2.630718 7.263447 21 O 8.587511 6.784158 7.003232 6.692083 1.434532 22 H 4.168408 3.768549 4.165136 2.736781 4.117964 23 H 2.588819 2.535255 4.518351 4.305858 5.140517 24 H 4.988263 2.840220 5.640008 5.072573 2.785531 25 H 2.084946 3.974333 4.156383 2.610161 6.660358 26 H 2.880117 2.051596 5.999019 4.503838 6.098928 27 H 6.475213 5.658110 4.432652 4.228532 2.133769 28 H 5.133235 4.801753 3.728859 4.411320 3.381077 29 H 2.760156 5.738317 2.733834 2.641333 7.581815 30 H 2.683701 4.988622 2.695192 3.372116 6.600289 31 H 0.969993 4.549417 5.046607 4.392599 8.274890 32 H 4.951736 6.801253 2.236072 0.975753 6.829932 33 H 7.499471 5.135198 7.070727 6.726480 1.100082 34 H 7.636221 5.983253 6.213438 6.438801 1.097263 35 H 7.383482 5.761907 6.339932 5.323441 2.449272 36 H 5.520646 2.141983 8.799115 7.652565 6.481858 37 H 4.531295 2.151433 8.622121 7.540467 7.577448 38 H 4.603298 2.208434 8.166891 6.687013 6.948962 39 H 6.144480 7.913116 1.868119 4.257863 6.962163 40 H 9.347226 7.285026 7.911078 7.644317 1.967122 16 17 18 19 20 16 O 0.000000 17 C 5.692116 0.000000 18 O 5.108739 2.412311 0.000000 19 O 6.157908 8.386832 6.787644 0.000000 20 O 6.527381 9.046971 7.960468 2.258545 0.000000 21 O 2.707442 7.717398 6.623263 6.997043 7.776138 22 H 2.436220 4.812059 4.283683 4.789957 4.942658 23 H 4.716982 4.015112 2.416745 4.502109 5.620487 24 H 2.593530 4.047966 2.682940 5.667534 6.704455 25 H 5.131800 4.824842 4.717199 4.965327 4.729623 26 H 4.593760 2.539107 3.157802 6.548732 6.783365 27 H 2.085925 6.863913 5.619318 4.557262 5.242588 28 H 3.961921 6.287517 4.376490 3.263797 4.895719 29 H 6.558899 6.852368 6.083565 3.448899 3.146839 30 H 6.092948 6.328666 4.995758 2.728024 3.643985 31 H 7.151989 5.318893 5.061122 5.527430 5.625062 32 H 5.476533 7.874618 7.263214 3.560990 2.005852 33 H 2.682873 6.045507 4.804384 6.952797 8.056072 34 H 3.362331 7.165850 5.504751 5.868758 7.194914 35 H 0.971880 6.535075 5.994804 6.722029 7.010363 36 H 5.727374 1.094251 2.661841 9.004761 9.772055 37 H 6.722279 1.095154 2.792549 8.845227 9.555391 38 H 5.625193 1.094167 3.312163 8.607174 8.996304 39 H 6.991865 9.361444 7.741802 0.984530 2.301970 40 H 3.493747 8.140012 7.046344 7.831107 8.706502 21 22 23 24 25 21 O 0.000000 22 H 4.854110 0.000000 23 H 6.411109 3.061829 0.000000 24 H 4.034790 2.611788 2.728958 0.000000 25 H 7.532729 2.716733 3.061823 4.540421 0.000000 26 H 7.059719 2.853093 2.918391 3.549755 2.377278 27 H 2.595386 2.887910 4.549814 3.059920 5.346523 28 H 4.549260 3.414418 2.894626 2.798344 4.851207 29 H 8.480053 4.246434 3.808683 5.862463 2.476192 30 H 7.679357 4.037921 2.616745 4.871096 3.056669 31 H 9.350278 4.790876 3.487350 5.885936 2.336913 32 H 7.282646 3.675942 5.133530 5.971271 3.391724 33 H 2.099295 4.393451 5.143185 2.541116 6.846452 34 H 2.106123 4.677464 5.195916 3.204518 7.035219 35 H 2.196443 3.311917 5.658309 3.438904 6.003604 36 H 7.506572 5.307771 4.656625 4.117842 5.746320 37 H 8.708573 5.660567 4.400731 4.910444 5.246909 38 H 7.883728 4.669405 4.471808 4.439699 4.565287 39 H 7.656860 5.705602 5.457046 6.614613 5.803516 40 H 0.967450 5.708839 7.085931 4.595347 8.379548 26 27 28 29 30 26 H 0.000000 27 H 5.521775 0.000000 28 H 5.161991 2.620121 0.000000 29 H 4.663353 5.960728 4.876152 0.000000 30 H 4.561699 5.268527 3.529518 1.781310 0.000000 31 H 3.589069 7.129373 5.837378 2.504999 2.927824 32 H 5.433769 4.804299 5.016152 2.835457 3.787974 33 H 5.901377 3.047505 3.895765 8.004973 6.974486 34 H 6.641781 2.452248 3.013581 7.641541 6.481059 35 H 5.513308 2.344889 4.607615 7.358331 6.930829 36 H 3.427168 7.025600 6.595450 7.768398 7.126214 37 H 3.161500 7.763346 6.911693 7.108331 6.579059 38 H 2.232684 6.980102 6.714421 6.816140 6.565980 39 H 7.497348 5.285794 4.113247 4.046292 3.512594 40 H 7.737249 3.525714 5.246804 9.370423 8.493673 31 32 33 34 35 31 H 0.000000 32 H 4.912439 0.000000 33 H 8.373493 7.497975 0.000000 34 H 8.443207 7.061633 1.785698 0.000000 35 H 8.078459 6.001736 2.820780 3.459056 0.000000 36 H 6.362061 8.621921 5.730674 7.027930 6.483711 37 H 5.266853 8.462654 6.972738 8.007021 7.587418 38 H 5.303558 7.625631 6.410492 7.581498 6.436521 39 H 6.248178 4.021800 7.760487 6.552762 7.488369 40 H 10.145430 8.246228 2.268385 2.458959 2.951777 36 37 38 39 40 36 H 0.000000 37 H 1.762490 0.000000 38 H 1.782084 1.783885 0.000000 39 H 9.986002 9.799411 9.576483 0.000000 40 H 7.808973 9.123895 8.357610 8.476912 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165388 0.073455 -0.326739 2 6 0 0.166747 -1.420371 0.082901 3 8 0 -1.064773 0.743627 0.031170 4 6 0 1.246876 0.880317 0.418017 5 6 0 -1.131502 -2.105616 -0.349466 6 7 0 1.321393 -2.090513 -0.518861 7 6 0 -2.257885 0.139723 -0.345198 8 6 0 1.494652 2.233224 -0.259627 9 8 0 0.893967 1.039574 1.786273 10 6 0 -2.333478 -1.311857 0.170019 11 8 0 -1.104471 -3.433282 0.159312 12 6 0 2.401393 -2.513196 0.227457 13 6 0 -3.423760 0.933922 0.269512 14 8 0 -2.404815 0.172504 -1.756782 15 6 0 2.532247 3.075104 0.470149 16 8 0 1.945857 1.957649 -1.582652 17 6 0 3.359567 -3.450072 -0.506475 18 8 0 2.595035 -2.154071 1.379026 19 8 0 -3.293690 1.216370 1.566552 20 8 0 -4.422090 1.162926 -0.389178 21 8 0 2.719601 4.239094 -0.347107 22 1 0 0.309598 0.161196 -1.407774 23 1 0 0.280082 -1.492673 1.168783 24 1 0 2.180192 0.312594 0.408648 25 1 0 -1.178518 -2.111305 -1.451245 26 1 0 1.154753 -2.563837 -1.401152 27 1 0 0.553848 2.810260 -0.284017 28 1 0 -0.038845 1.317344 1.785995 29 1 0 -3.272675 -1.758843 -0.177745 30 1 0 -2.328955 -1.317757 1.267211 31 1 0 -1.927675 -3.870993 -0.108329 32 1 0 -3.316882 0.479821 -1.917355 33 1 0 3.465301 2.499495 0.561060 34 1 0 2.178923 3.334071 1.476174 35 1 0 2.209632 2.820279 -1.944373 36 1 0 4.380022 -3.081516 -0.364265 37 1 0 3.307538 -4.444555 -0.050781 38 1 0 3.157042 -3.535602 -1.578328 39 1 0 -4.139272 1.636280 1.845775 40 1 0 3.537704 4.676410 -0.072478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3058928 0.2600301 0.1645134 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1947.2097667427 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34488265 A.U. after 13 cycles Convg = 0.4891D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007772352 RMS 0.001318732 Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 7.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00235 0.00337 0.00444 0.00483 Eigenvalues --- 0.00520 0.00581 0.01020 0.01105 0.01341 Eigenvalues --- 0.01388 0.01420 0.01511 0.01643 0.02187 Eigenvalues --- 0.02410 0.02578 0.02733 0.03048 0.03567 Eigenvalues --- 0.03919 0.04205 0.04280 0.04323 0.04358 Eigenvalues --- 0.04641 0.04820 0.05069 0.05110 0.05158 Eigenvalues --- 0.05630 0.05744 0.05853 0.06113 0.06188 Eigenvalues --- 0.06746 0.07258 0.07361 0.07434 0.07717 Eigenvalues --- 0.07756 0.08069 0.08739 0.09136 0.10566 Eigenvalues --- 0.11042 0.11404 0.13222 0.13630 0.14302 Eigenvalues --- 0.15222 0.15539 0.15858 0.15998 0.16009 Eigenvalues --- 0.16016 0.16047 0.16093 0.16180 0.16432 Eigenvalues --- 0.16930 0.17151 0.17635 0.18198 0.18920 Eigenvalues --- 0.19523 0.19892 0.21268 0.22006 0.23002 Eigenvalues --- 0.24171 0.24882 0.25025 0.25062 0.26534 Eigenvalues --- 0.26759 0.26951 0.27150 0.27713 0.29630 Eigenvalues --- 0.31111 0.34057 0.34232 0.34249 0.34368 Eigenvalues --- 0.34396 0.34409 0.34511 0.34545 0.34565 Eigenvalues --- 0.34581 0.34674 0.34681 0.35485 0.36492 Eigenvalues --- 0.37746 0.39320 0.40065 0.41328 0.41392 Eigenvalues --- 0.41617 0.42135 0.45341 0.51277 0.51337 Eigenvalues --- 0.51384 0.51501 0.51783 0.61515 0.65351 Eigenvalues --- 0.72444 0.83043 0.93951 1.010721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.39373 -0.70758 0.31385 Cosine: 0.984 > 0.840 Length: 0.989 GDIIS step was calculated using 3 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.08803414 RMS(Int)= 0.02105992 Iteration 2 RMS(Cart)= 0.02253519 RMS(Int)= 0.00193356 Iteration 3 RMS(Cart)= 0.00180280 RMS(Int)= 0.00073365 Iteration 4 RMS(Cart)= 0.00000717 RMS(Int)= 0.00073364 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92714 -0.00029 -0.00054 -0.00214 -0.00273 2.92440 R2 2.73229 0.00127 0.00021 0.00321 0.00353 2.73582 R3 2.91245 -0.00089 -0.00003 -0.00893 -0.00896 2.90349 R4 2.06762 0.00006 -0.00001 0.00238 0.00237 2.06999 R5 2.89193 0.00025 0.00049 0.01087 0.01154 2.90347 R6 2.76728 -0.00339 -0.00230 -0.00805 -0.01035 2.75693 R7 2.06768 0.00012 0.00009 0.00276 0.00285 2.07053 R8 2.62520 0.00486 0.00240 0.06127 0.06347 2.68868 R9 2.89748 0.00107 0.00107 0.00852 0.00959 2.90707 R10 2.68716 -0.00095 -0.00115 -0.01340 -0.01454 2.67261 R11 2.06446 0.00051 0.00052 0.00370 0.00422 2.06867 R12 2.89360 -0.00016 0.00068 0.01205 0.01259 2.90619 R13 2.68732 0.00031 0.00019 -0.00175 -0.00156 2.68576 R14 2.08398 -0.00007 0.00041 -0.00283 -0.00242 2.08157 R15 2.60621 -0.00365 -0.00146 0.00017 -0.00129 2.60492 R16 1.91809 -0.00336 -0.00148 -0.01194 -0.01341 1.90468 R17 2.91425 0.00051 0.00038 0.00598 0.00646 2.92072 R18 2.90790 0.00092 -0.00140 0.01331 0.01191 2.91981 R19 2.68263 -0.00662 -0.00169 -0.06405 -0.06574 2.61690 R20 2.87707 0.00151 0.00046 0.00486 0.00532 2.88239 R21 2.69239 -0.00079 -0.00049 0.00229 0.00181 2.69420 R22 2.08614 -0.00066 -0.00037 -0.00340 -0.00376 2.08237 R23 1.83925 0.00018 0.00015 0.00060 0.00076 1.84001 R24 2.07253 0.00016 -0.00032 0.00043 0.00011 2.07264 R25 2.07344 -0.00115 -0.00039 -0.00938 -0.00976 2.06368 R26 1.83302 0.00024 0.00014 0.00172 0.00186 1.83488 R27 2.88732 -0.00265 -0.00177 -0.00463 -0.00640 2.88092 R28 2.30870 0.00031 0.00049 0.00094 0.00143 2.31013 R29 2.52051 0.00264 0.00143 0.01051 0.01193 2.53244 R30 2.30126 -0.00318 -0.00037 0.00177 0.00139 2.30265 R31 1.84391 0.00059 0.00011 0.01051 0.01061 1.85452 R32 2.71087 -0.00068 -0.00010 -0.00755 -0.00765 2.70322 R33 2.07885 0.00000 -0.00010 0.00089 0.00079 2.07964 R34 2.07353 -0.00033 -0.00028 0.00043 0.00015 2.07368 R35 1.83659 0.00060 0.00061 0.00173 0.00234 1.83893 R36 2.06783 -0.00046 -0.00043 -0.00482 -0.00525 2.06259 R37 2.06954 -0.00003 0.00006 0.00043 0.00049 2.07003 R38 2.06768 0.00010 0.00014 0.00126 0.00140 2.06908 R39 1.86049 -0.00656 -0.00228 -0.01322 -0.01550 1.84500 R40 1.82822 0.00052 0.00021 0.00365 0.00386 1.83208 A1 1.96307 -0.00013 -0.00158 -0.00177 -0.00361 1.95946 A2 1.95679 0.00048 0.00082 0.01341 0.01450 1.97129 A3 1.91613 -0.00019 -0.00035 -0.00378 -0.00426 1.91188 A4 1.80776 -0.00020 0.00129 0.00852 0.00969 1.81745 A5 1.89605 0.00040 0.00140 0.00605 0.00762 1.90366 A6 1.92088 -0.00037 -0.00151 -0.02258 -0.02407 1.89681 A7 1.93517 0.00097 0.00080 0.00686 0.00750 1.94267 A8 1.91065 0.00046 0.00267 0.00981 0.01262 1.92328 A9 1.90315 -0.00031 -0.00023 0.00868 0.00848 1.91163 A10 1.92612 -0.00117 -0.00062 0.00057 -0.00029 1.92582 A11 1.91630 -0.00026 -0.00117 -0.01241 -0.01354 1.90276 A12 1.87120 0.00030 -0.00151 -0.01406 -0.01570 1.85550 A13 2.05123 -0.00100 -0.00124 -0.02331 -0.02514 2.02609 A14 1.94096 0.00206 0.00140 0.00982 0.01119 1.95215 A15 1.92778 -0.00096 0.00012 -0.00339 -0.00325 1.92453 A16 1.90000 -0.00057 -0.00070 -0.01782 -0.01854 1.88146 A17 1.94609 -0.00104 -0.00280 -0.01700 -0.01976 1.92633 A18 1.89304 -0.00044 0.00050 0.00788 0.00849 1.90152 A19 1.85301 0.00089 0.00151 0.02096 0.02253 1.87554 A20 1.91554 0.00001 0.00083 0.00244 0.00300 1.91854 A21 1.87637 -0.00004 0.00009 0.00439 0.00448 1.88085 A22 1.89731 0.00013 0.00080 0.00740 0.00830 1.90562 A23 1.95790 -0.00012 -0.00080 -0.01102 -0.01162 1.94628 A24 1.88405 0.00037 0.00104 0.01003 0.01091 1.89496 A25 1.93204 -0.00034 -0.00192 -0.01276 -0.01470 1.91734 A26 2.13570 0.00011 0.00039 0.02614 0.02473 2.16043 A27 2.02768 0.00035 -0.00017 0.01341 0.01147 2.03915 A28 2.04433 -0.00029 -0.00129 0.00148 -0.00174 2.04258 A29 1.93989 -0.00049 -0.00215 -0.02055 -0.02305 1.91683 A30 1.89454 -0.00303 0.00267 -0.08023 -0.07754 1.81700 A31 1.92650 0.00150 0.00661 0.08104 0.08820 2.01470 A32 1.89147 0.00347 0.00371 0.01972 0.02242 1.91389 A33 1.92716 -0.00152 -0.00161 -0.03416 -0.03559 1.89157 A34 1.88272 0.00010 -0.00960 0.03371 0.02497 1.90769 A35 1.96731 -0.00171 -0.00360 -0.01893 -0.02252 1.94479 A36 1.86598 0.00152 0.00428 0.02199 0.02630 1.89227 A37 1.91056 -0.00013 -0.00144 -0.00759 -0.00900 1.90156 A38 1.91371 -0.00028 -0.00133 -0.00180 -0.00296 1.91075 A39 1.87796 0.00113 0.00239 0.01217 0.01443 1.89239 A40 1.92888 -0.00057 -0.00037 -0.00634 -0.00668 1.92219 A41 1.84372 -0.00015 -0.00098 -0.00271 -0.00369 1.84003 A42 1.91358 0.00022 0.00095 -0.00325 -0.00253 1.91105 A43 1.93197 -0.00008 0.00183 -0.00784 -0.00580 1.92617 A44 1.91052 -0.00047 -0.00240 0.00205 -0.00051 1.91001 A45 1.89617 0.00005 0.00004 -0.01309 -0.01311 1.88306 A46 1.91659 0.00024 -0.00061 0.01474 0.01431 1.93090 A47 1.89486 0.00005 0.00010 0.00761 0.00772 1.90258 A48 1.88225 -0.00013 -0.00048 -0.00823 -0.00871 1.87354 A49 2.00323 0.00097 0.00152 0.00945 0.01072 2.01395 A50 2.14612 -0.00048 -0.00045 0.00004 -0.00066 2.14546 A51 2.13367 -0.00049 -0.00105 -0.00880 -0.01009 2.12358 A52 2.00852 -0.00477 -0.00044 -0.08264 -0.08748 1.92104 A53 2.09683 0.00777 0.00229 0.09279 0.09052 2.18735 A54 2.17258 -0.00274 -0.00081 0.00529 0.00023 2.17282 A55 1.84175 0.00149 0.00573 0.03112 0.03685 1.87860 A56 1.83860 0.00171 0.00111 0.01414 0.01522 1.85382 A57 1.90532 0.00026 0.00078 0.00971 0.01047 1.91579 A58 1.92894 -0.00030 -0.00047 -0.01318 -0.01361 1.91533 A59 1.94000 -0.00077 -0.00104 -0.00469 -0.00588 1.93412 A60 1.95291 -0.00093 -0.00051 -0.00358 -0.00403 1.94888 A61 1.89741 0.00008 0.00015 -0.00190 -0.00172 1.89569 A62 1.83370 -0.00041 -0.00053 0.00292 0.00238 1.83609 A63 1.89217 0.00046 0.00158 0.02380 0.02538 1.91756 A64 1.90408 -0.00082 -0.00158 -0.02553 -0.02728 1.87680 A65 1.98495 0.00013 0.00005 -0.00518 -0.00542 1.97953 A66 1.87138 0.00043 0.00097 0.01325 0.01438 1.88576 A67 1.90313 -0.00007 0.00013 0.00732 0.00732 1.91046 A68 1.90481 -0.00010 -0.00106 -0.01220 -0.01370 1.89111 A69 1.85705 0.00141 0.00108 0.04432 0.04541 1.90245 A70 1.89178 -0.00037 -0.00139 -0.01062 -0.01200 1.87978 D1 0.83336 0.00033 0.00183 0.00992 0.01182 0.84518 D2 2.96250 -0.00020 0.00336 0.02171 0.02514 2.98763 D3 -1.27857 0.00024 0.00292 0.01534 0.01835 -1.26022 D4 2.86237 0.00032 0.00297 0.02843 0.03146 2.89383 D5 -1.29168 -0.00021 0.00450 0.04022 0.04478 -1.24690 D6 0.75045 0.00023 0.00406 0.03385 0.03799 0.78843 D7 -1.28002 0.00004 0.00136 0.00605 0.00752 -1.27250 D8 0.84912 -0.00049 0.00289 0.01784 0.02084 0.86996 D9 2.89125 -0.00005 0.00245 0.01147 0.01404 2.90529 D10 -0.87777 0.00018 -0.00673 -0.04040 -0.04657 -0.92434 D11 -2.99430 -0.00021 -0.00769 -0.06102 -0.06835 -3.06265 D12 1.24707 0.00014 -0.00723 -0.04213 -0.04903 1.19804 D13 2.86771 0.00007 -0.01677 -0.03101 -0.04785 2.81986 D14 -1.24502 -0.00049 -0.01928 -0.04836 -0.06771 -1.31273 D15 0.78305 -0.00029 -0.01779 -0.03537 -0.05319 0.72986 D16 -1.29472 0.00005 -0.01743 -0.02067 -0.03808 -1.33280 D17 0.87573 -0.00051 -0.01994 -0.03802 -0.05794 0.81779 D18 2.90380 -0.00031 -0.01845 -0.02503 -0.04342 2.86038 D19 0.72960 0.00024 -0.01581 -0.01930 -0.03511 0.69449 D20 2.90005 -0.00032 -0.01833 -0.03665 -0.05496 2.84509 D21 -1.35506 -0.00012 -0.01683 -0.02366 -0.04044 -1.39551 D22 -0.92202 -0.00015 0.00286 0.01432 0.01739 -0.90463 D23 -3.05598 0.00002 0.00328 0.02357 0.02698 -3.02900 D24 1.13500 0.00038 0.00505 0.03216 0.03734 1.17233 D25 -3.04209 -0.00059 -0.00063 -0.00303 -0.00352 -3.04562 D26 1.10712 -0.00042 -0.00022 0.00621 0.00607 1.11319 D27 -0.98508 -0.00006 0.00156 0.01481 0.01642 -0.96866 D28 1.18213 -0.00009 0.00233 0.02144 0.02385 1.20598 D29 -0.95184 0.00008 0.00275 0.03068 0.03344 -0.91840 D30 -3.04405 0.00044 0.00452 0.03928 0.04380 -3.00025 D31 1.90460 -0.00023 -0.01407 0.11967 0.10535 2.00995 D32 -1.65675 0.00018 -0.01683 0.22821 0.21163 -1.44512 D33 -2.24402 0.00052 -0.01169 0.13512 0.12310 -2.12092 D34 0.47781 0.00093 -0.01444 0.24366 0.22938 0.70719 D35 -0.15755 -0.00028 -0.01438 0.11200 0.09746 -0.06009 D36 2.56428 0.00013 -0.01714 0.22054 0.20374 2.76802 D37 0.95368 0.00008 0.00587 0.05214 0.05735 1.01103 D38 3.03231 0.00214 0.01102 0.01355 0.02675 3.05906 D39 -1.19081 0.00131 0.00476 0.05319 0.05752 -1.13329 D40 3.11527 -0.00013 -0.00505 -0.02390 -0.02886 3.08641 D41 -1.06391 -0.00049 -0.00599 -0.02285 -0.02892 -1.09282 D42 1.02588 -0.00036 -0.00473 -0.02185 -0.02668 0.99920 D43 0.95520 0.00037 -0.00419 -0.01429 -0.01836 0.93684 D44 3.05920 0.00000 -0.00513 -0.01324 -0.01842 3.04078 D45 -1.13419 0.00013 -0.00388 -0.01223 -0.01619 -1.15038 D46 -1.07911 0.00014 -0.00475 -0.03489 -0.03949 -1.11859 D47 1.02490 -0.00022 -0.00569 -0.03384 -0.03954 0.98535 D48 3.11469 -0.00009 -0.00444 -0.03283 -0.03731 3.07738 D49 -0.81711 -0.00040 0.00410 0.08942 0.09344 -0.72367 D50 1.35040 0.00082 0.00398 0.08743 0.09150 1.44191 D51 -2.87425 0.00026 0.00400 0.10034 0.10432 -2.76993 D52 0.99553 0.00028 -0.00335 0.00096 -0.00225 0.99328 D53 3.08718 0.00043 -0.00142 -0.02228 -0.02358 3.06360 D54 -1.10792 0.00014 -0.00169 -0.01644 -0.01798 -1.12590 D55 3.08023 0.00015 -0.00319 0.00103 -0.00209 3.07814 D56 -1.11130 0.00031 -0.00126 -0.02220 -0.02342 -1.13473 D57 0.97678 0.00002 -0.00153 -0.01636 -0.01782 0.95896 D58 -1.06972 -0.00009 -0.00539 -0.01516 -0.02049 -1.09020 D59 1.02194 0.00006 -0.00347 -0.03839 -0.04182 0.98012 D60 3.11002 -0.00023 -0.00373 -0.03255 -0.03622 3.07380 D61 3.13675 0.00026 0.00487 0.04795 0.05272 -3.09372 D62 1.02927 0.00035 0.00427 0.04873 0.05314 1.08241 D63 -1.07645 0.00019 0.00482 0.05233 0.05710 -1.01935 D64 2.91992 0.00039 -0.00013 0.00374 0.00341 2.92333 D65 -0.24112 0.00041 0.00074 0.04316 0.04383 -0.19729 D66 0.20184 -0.00017 0.00240 -0.10852 -0.10606 0.09578 D67 -2.95920 -0.00015 0.00327 -0.06911 -0.06563 -3.02483 D68 -0.99516 -0.00047 -0.00041 -0.03185 -0.03209 -1.02725 D69 -3.10856 -0.00054 -0.00338 -0.01216 -0.01555 -3.12412 D70 1.10461 -0.00077 -0.00316 -0.02216 -0.02532 1.07929 D71 -3.07562 0.00136 -0.00495 0.06646 0.06180 -3.01383 D72 1.09415 0.00129 -0.00792 0.08615 0.07833 1.17249 D73 -0.97586 0.00106 -0.00769 0.07615 0.06857 -0.90729 D74 1.14896 0.00004 0.00540 0.03342 0.03916 1.18812 D75 -0.96445 -0.00003 0.00243 0.05311 0.05569 -0.90875 D76 -3.03446 -0.00026 0.00265 0.04311 0.04593 -2.98853 D77 -0.83846 0.00159 -0.01080 0.08450 0.07457 -0.76389 D78 2.40829 -0.00086 -0.02538 -0.06917 -0.09594 2.31236 D79 1.27034 0.00126 -0.00927 0.02421 0.01583 1.28617 D80 -1.76609 -0.00119 -0.02385 -0.12946 -0.15468 -1.92076 D81 -2.92612 0.00145 -0.01475 0.01353 0.00041 -2.92571 D82 0.32063 -0.00100 -0.02933 -0.14014 -0.17010 0.15054 D83 -2.32321 0.00159 -0.04059 0.42335 0.38165 -1.94157 D84 1.80806 0.00223 -0.04128 0.41712 0.37589 2.18395 D85 -0.25591 -0.00116 -0.03888 0.39255 0.35472 0.09881 D86 3.06103 0.00060 -0.00250 0.05542 0.05305 3.11408 D87 0.97637 0.00042 -0.00230 0.04815 0.04586 1.02223 D88 -1.10970 0.00035 -0.00269 0.05246 0.04982 -1.05987 D89 0.98460 -0.00002 -0.00469 0.04106 0.03641 1.02102 D90 -1.10005 -0.00020 -0.00448 0.03378 0.02923 -1.07083 D91 3.09706 -0.00027 -0.00488 0.03809 0.03319 3.13025 D92 -1.11403 0.00015 -0.00492 0.04247 0.03757 -1.07646 D93 3.08450 -0.00003 -0.00471 0.03519 0.03038 3.11488 D94 0.99843 -0.00010 -0.00511 0.03950 0.03434 1.03277 D95 -3.01026 0.00133 0.02299 0.08336 0.10635 -2.90391 D96 -0.87238 0.00003 0.02048 0.07290 0.09342 -0.77896 D97 1.19496 0.00090 0.02238 0.08289 0.10524 1.30020 D98 2.28613 0.00007 0.00139 0.02548 0.02694 2.31307 D99 -1.96455 0.00039 0.00257 0.04050 0.04277 -1.92178 D100 0.16619 -0.00026 0.00007 0.00244 0.00259 0.16879 D101 -0.83617 0.00005 0.00052 -0.01373 -0.01304 -0.84921 D102 1.19633 0.00037 0.00170 0.00129 0.00279 1.19912 D103 -2.95611 -0.00028 -0.00080 -0.03677 -0.03739 -2.99350 D104 -3.04091 -0.00231 -0.01735 -0.02908 -0.04275 -3.08366 D105 -0.00967 0.00097 -0.00184 0.13780 0.13229 0.12262 D106 -2.85918 -0.00041 0.01190 -0.18124 -0.16932 -3.02850 D107 -0.79771 0.00051 0.01295 -0.16384 -0.15092 -0.94863 D108 1.32728 -0.00059 0.01206 -0.17214 -0.16007 1.16721 Item Value Threshold Converged? Maximum Force 0.007772 0.002500 NO RMS Force 0.001319 0.001667 YES Maximum Displacement 0.460791 0.010000 NO RMS Displacement 0.094839 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547528 0.000000 3 O 1.447731 2.487727 0.000000 4 C 1.536462 2.570907 2.354327 0.000000 5 C 2.546265 1.536453 2.888725 3.910750 0.000000 6 N 2.466186 1.458903 3.748874 3.109189 2.459161 7 C 2.435517 2.924673 1.422787 3.693795 2.518018 8 C 2.546887 3.909871 3.021319 1.538356 5.091965 9 O 2.422065 3.121118 2.616766 1.414285 4.359910 10 C 2.910669 2.517187 2.429985 4.237294 1.537890 11 O 3.768506 2.390217 4.178086 4.936006 1.421245 12 C 3.528846 2.503016 4.806489 3.691098 3.567734 13 C 3.708599 4.290693 2.341627 4.649900 3.879740 14 O 2.986814 3.543721 2.373675 4.360925 2.938224 15 C 3.899801 5.088157 4.326694 2.531310 6.405571 16 O 2.940383 4.198330 3.720905 2.405240 5.288909 17 C 4.797358 3.835727 6.148066 4.964460 4.660275 18 O 3.842204 2.868685 4.955553 3.691039 4.045127 19 O 3.917181 4.445425 2.551532 4.506997 4.321632 20 O 4.723275 5.360531 3.389257 5.695637 4.789103 21 O 4.911209 6.241749 5.209508 3.748860 7.456378 22 H 1.095389 2.174579 2.081383 2.153748 2.891020 23 H 2.174615 1.095679 2.842386 2.706005 2.158355 24 H 2.141817 2.650671 3.289030 1.094695 4.152245 25 H 2.837637 2.164783 3.272114 4.308432 1.101517 26 H 2.929886 2.114677 4.180854 3.768908 2.628124 27 H 2.757388 4.264786 2.686733 2.163768 5.211183 28 H 2.407313 3.215730 2.040977 1.918559 4.175611 29 H 3.904054 3.474789 3.356806 5.293118 2.177572 30 H 3.283669 2.783273 2.714240 4.332742 2.162256 31 H 4.475894 3.234090 4.706940 5.755718 1.945663 32 H 3.796294 4.476135 2.941950 5.045325 3.852829 33 H 4.206489 5.156485 4.918847 2.761445 6.591817 34 H 4.182920 5.298945 4.361676 2.777130 6.592427 35 H 3.864684 5.165908 4.490467 3.220541 6.234485 36 H 5.353388 4.578555 6.741723 5.221375 5.587780 37 H 5.516136 4.334233 6.774499 5.797306 4.921261 38 H 4.849391 4.020196 6.222228 5.192517 4.676727 39 H 4.873545 5.414679 3.484357 5.381987 5.230728 40 H 5.741779 6.997574 6.067401 4.464092 8.278866 6 7 8 9 10 6 N 0.000000 7 C 4.227052 0.000000 8 C 4.319096 4.347378 0.000000 9 O 3.936889 3.946799 2.425160 0.000000 10 C 3.806830 1.545577 5.279658 4.368058 0.000000 11 O 2.864229 3.787648 6.265907 5.222455 2.447072 12 C 1.378464 5.419743 4.956093 4.292390 4.876596 13 C 5.674707 1.545096 5.115624 4.540705 2.526422 14 O 4.546276 1.384803 4.740884 4.953362 2.378271 15 C 5.371478 5.715860 1.525294 2.870694 6.589308 16 O 4.239092 4.823135 1.425710 3.648591 5.732943 17 C 2.454896 6.676599 6.030625 5.710952 6.108084 18 O 2.286152 5.697112 5.066260 3.897283 5.119147 19 O 5.889269 2.367311 5.082350 3.994272 3.008141 20 O 6.686587 2.459544 5.962212 5.665609 3.430708 21 O 6.492141 6.506757 2.364623 4.192135 7.574542 22 H 2.638600 2.766273 2.624750 3.334870 3.409690 23 H 2.055933 3.398863 4.211874 2.763640 2.817736 24 H 2.675400 4.514623 2.158379 2.031656 4.804579 25 H 2.669845 2.754675 5.267257 5.023776 2.158144 26 H 1.007911 4.456871 4.763035 4.764423 4.073757 27 H 4.942933 3.923272 1.101945 2.724182 5.095508 28 H 4.309255 3.295725 2.737056 0.973689 3.855780 29 H 4.619957 2.152516 6.253818 5.449974 1.096793 30 H 4.146162 2.184233 5.504229 4.116537 1.092050 31 H 3.719289 4.035403 7.015484 6.044112 2.614575 32 H 5.516589 1.924640 5.235531 5.544161 3.051438 33 H 5.170007 6.307940 2.161706 3.183036 6.994947 34 H 5.777907 5.766973 2.159011 2.541591 6.600062 35 H 5.189806 5.585987 1.925391 4.318531 6.606549 36 H 3.242768 7.433071 6.166751 5.934128 6.976315 37 H 3.084989 7.163062 6.975216 6.403285 6.377745 38 H 2.569007 6.648801 6.094076 6.143157 6.176155 39 H 6.861780 3.228229 5.845930 4.769825 3.839900 40 H 7.183586 7.398277 3.211551 4.758762 8.419885 11 12 13 14 15 11 O 0.000000 12 C 3.552595 0.000000 13 C 4.964688 6.778775 0.000000 14 O 4.246363 5.879384 2.391559 0.000000 15 C 7.464956 5.694852 6.313679 6.223626 0.000000 16 O 6.474768 4.953009 5.813435 4.837721 2.410273 17 C 4.471779 1.524517 8.113157 6.925995 6.702498 18 O 3.939132 1.222466 6.886756 6.402983 5.578985 19 O 5.253036 6.796159 1.340110 3.545598 6.044513 20 O 5.858739 7.861479 1.218512 2.730821 7.170426 21 O 8.615788 6.911233 6.998109 6.812107 1.430483 22 H 4.178676 3.842433 4.126897 2.779433 4.098844 23 H 2.572612 2.535767 4.515086 4.309721 5.161365 24 H 4.969056 2.930417 5.605613 5.104801 2.794828 25 H 2.072859 3.934702 4.208541 2.616428 6.681577 26 H 3.044523 2.044242 5.980931 4.471355 5.916802 27 H 6.489139 5.742362 4.434614 4.300540 2.145535 28 H 5.130570 4.867992 3.665408 4.409193 3.387625 29 H 2.759375 5.709993 2.792761 2.551182 7.608074 30 H 2.667022 4.987119 2.707984 3.321000 6.651931 31 H 0.970976 4.457482 5.096241 4.334258 8.280070 32 H 5.107864 6.843092 2.257324 0.981369 6.672031 33 H 7.517503 5.256140 7.065161 6.813809 1.100500 34 H 7.597078 6.039774 6.157837 6.477389 1.097343 35 H 7.441070 5.844065 6.445886 5.533945 2.412765 36 H 5.470469 2.155568 8.834389 7.724802 6.607148 37 H 4.408277 2.128437 8.571376 7.452085 7.664735 38 H 4.623737 2.202230 8.153442 6.676041 6.898204 39 H 6.096273 7.747570 1.897673 4.273859 6.706444 40 H 9.382503 7.461334 7.850453 7.758952 1.956949 16 17 18 19 20 16 O 0.000000 17 C 5.734645 0.000000 18 O 5.363605 2.403258 0.000000 19 O 6.055086 8.240828 6.664320 0.000000 20 O 6.546273 9.135114 8.046344 2.264985 0.000000 21 O 2.743144 7.799556 6.912683 6.847759 7.680618 22 H 2.475805 4.854729 4.426688 4.610702 4.952367 23 H 4.772323 4.022528 2.407996 4.352122 5.679126 24 H 2.617203 4.094995 2.931452 5.465512 6.675158 25 H 5.188200 4.773162 4.666763 4.918588 4.927939 26 H 4.404611 2.538205 3.153404 6.396077 6.875725 27 H 2.080500 6.894134 5.850494 4.443513 5.161187 28 H 3.990188 6.330196 4.545143 3.045691 4.780017 29 H 6.615079 6.820514 6.029176 3.496168 3.364703 30 H 6.177299 6.331081 4.968631 2.687355 3.736651 31 H 7.180848 5.241622 4.890193 5.517995 5.839861 32 H 5.370796 7.900794 7.329076 3.553396 2.145972 33 H 2.678626 6.118965 5.106779 6.787658 7.994475 34 H 3.357528 7.186578 5.724036 5.667955 7.050002 35 H 0.973120 6.544692 6.223767 6.677739 7.086228 36 H 5.857687 1.091475 2.676415 8.875356 9.886028 37 H 6.756678 1.095414 2.759714 8.678289 9.594383 38 H 5.565343 1.094910 3.305704 8.450788 9.084859 39 H 6.861081 9.202007 7.567247 0.976330 2.352428 40 H 3.589846 8.298674 7.371068 7.603509 8.550470 21 22 23 24 25 21 O 0.000000 22 H 4.874199 0.000000 23 H 6.447317 3.066601 0.000000 24 H 4.064107 2.592846 2.727443 0.000000 25 H 7.590111 2.749856 3.062092 4.530929 0.000000 26 H 6.897924 2.733796 2.934521 3.388097 2.419345 27 H 2.604594 2.834092 4.590077 3.063019 5.368462 28 H 4.544439 3.352475 2.917095 2.793723 4.855747 29 H 8.525780 4.233595 3.821889 5.857061 2.471069 30 H 7.741439 4.038207 2.641526 4.890502 3.060791 31 H 9.378801 4.786779 3.484074 5.863262 2.296273 32 H 7.121900 3.584763 5.174723 5.880776 3.547228 33 H 2.091958 4.397500 5.180120 2.574954 6.877339 34 H 2.099842 4.618100 5.173287 3.174430 7.019700 35 H 2.211562 3.384691 5.711439 3.432314 6.098160 36 H 7.673039 5.420374 4.664507 4.221479 5.735512 37 H 8.814301 5.653722 4.399402 4.980803 5.094098 38 H 7.861600 4.664583 4.474761 4.403583 4.532322 39 H 7.423009 5.537638 5.277509 6.361260 5.810406 40 H 0.969494 5.760778 7.115751 4.653835 8.457669 26 27 28 29 30 26 H 0.000000 27 H 5.343233 0.000000 28 H 5.070882 2.645988 0.000000 29 H 4.722198 5.994523 4.889714 0.000000 30 H 4.623099 5.338313 3.569697 1.782082 0.000000 31 H 3.725959 7.144790 5.851986 2.517159 2.935413 32 H 5.440416 4.616711 4.895300 3.027755 3.890784 33 H 5.733698 3.061652 3.923750 8.043392 7.040371 34 H 6.445442 2.467720 2.986432 7.635172 6.495187 35 H 5.321477 2.382666 4.645169 7.464923 7.048551 36 H 3.422611 7.130238 6.672394 7.759546 7.139549 37 H 3.151818 7.792378 6.970712 6.993614 6.532100 38 H 2.221306 6.918092 6.698197 6.803762 6.578968 39 H 7.366786 5.117347 3.804138 4.158538 3.465947 40 H 7.631324 3.513252 5.186804 9.397295 8.520725 31 32 33 34 35 31 H 0.000000 32 H 5.105460 0.000000 33 H 8.390255 7.371004 0.000000 34 H 8.414205 6.879780 1.784999 0.000000 35 H 8.133001 5.954194 2.742362 3.438422 0.000000 36 H 6.280457 8.685236 5.873478 7.110155 6.573175 37 H 5.092530 8.433385 7.096030 8.070211 7.594333 38 H 5.287538 7.635895 6.373490 7.507711 6.346083 39 H 6.287748 4.099280 7.508462 6.242218 7.415160 40 H 10.179837 8.072741 2.298453 2.385737 3.024791 36 37 38 39 40 36 H 0.000000 37 H 1.769749 0.000000 38 H 1.785065 1.775962 0.000000 39 H 9.829016 9.620329 9.424476 0.000000 40 H 8.059375 9.312128 8.420436 8.141284 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143215 0.098275 -0.309783 2 6 0 0.241590 -1.396949 0.076832 3 8 0 -1.126845 0.680578 0.069424 4 6 0 1.185038 0.971845 0.405896 5 6 0 -1.007800 -2.172218 -0.368892 6 7 0 1.440794 -1.989824 -0.505238 7 6 0 -2.289045 -0.004583 -0.382427 8 6 0 1.381191 2.324027 -0.300974 9 8 0 0.813011 1.171364 1.755708 10 6 0 -2.274096 -1.460495 0.136133 11 8 0 -0.908435 -3.490986 0.151603 12 6 0 2.494680 -2.475070 0.239091 13 6 0 -3.458341 0.767220 0.269024 14 8 0 -2.467177 -0.031930 -1.755453 15 6 0 2.358874 3.213882 0.459826 16 8 0 1.883775 2.078109 -1.612303 17 6 0 3.507348 -3.314658 -0.531459 18 8 0 2.609328 -2.272748 1.439235 19 8 0 -3.173730 1.037394 1.550390 20 8 0 -4.462967 1.143462 -0.308851 21 8 0 2.486281 4.414525 -0.307316 22 1 0 0.277964 0.206694 -1.391433 23 1 0 0.349578 -1.487973 1.163370 24 1 0 2.135405 0.428562 0.403988 25 1 0 -1.039478 -2.205767 -1.469442 26 1 0 1.378219 -2.294873 -1.463839 27 1 0 0.410380 2.842268 -0.357852 28 1 0 -0.147827 1.328157 1.739080 29 1 0 -3.171713 -1.962940 -0.244375 30 1 0 -2.291149 -1.480325 1.227870 31 1 0 -1.678272 -3.987826 -0.169795 32 1 0 -3.246022 0.526998 -1.965417 33 1 0 3.330002 2.704735 0.553524 34 1 0 1.970527 3.415468 1.466161 35 1 0 2.196104 2.942486 -1.932095 36 1 0 4.520193 -2.984027 -0.294511 37 1 0 3.401202 -4.351434 -0.194174 38 1 0 3.359281 -3.288073 -1.615985 39 1 0 -3.942560 1.477439 1.960853 40 1 0 3.180758 4.953384 0.101648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970345 0.2639449 0.1635749 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.4630324704 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34408050 A.U. after 13 cycles Convg = 0.5082D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017244368 RMS 0.002483308 Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.93D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00090 0.00235 0.00438 0.00468 0.00502 Eigenvalues --- 0.00528 0.00628 0.01074 0.01170 0.01342 Eigenvalues --- 0.01388 0.01421 0.01511 0.01643 0.02239 Eigenvalues --- 0.02301 0.02579 0.02747 0.03057 0.03880 Eigenvalues --- 0.04200 0.04324 0.04348 0.04373 0.04477 Eigenvalues --- 0.04611 0.04818 0.05068 0.05112 0.05176 Eigenvalues --- 0.05675 0.05874 0.05984 0.06150 0.06221 Eigenvalues --- 0.06947 0.07202 0.07392 0.07429 0.07671 Eigenvalues --- 0.07807 0.08089 0.08743 0.09144 0.10501 Eigenvalues --- 0.11207 0.11425 0.13520 0.14284 0.14918 Eigenvalues --- 0.15562 0.15844 0.15882 0.15998 0.16009 Eigenvalues --- 0.16014 0.16059 0.16107 0.16271 0.16492 Eigenvalues --- 0.16967 0.17485 0.17724 0.18202 0.19206 Eigenvalues --- 0.19617 0.19854 0.21310 0.22173 0.23649 Eigenvalues --- 0.24871 0.25024 0.25077 0.26527 0.26743 Eigenvalues --- 0.26927 0.27072 0.27704 0.29115 0.29770 Eigenvalues --- 0.31111 0.34075 0.34246 0.34281 0.34365 Eigenvalues --- 0.34396 0.34413 0.34513 0.34545 0.34572 Eigenvalues --- 0.34580 0.34674 0.34689 0.35562 0.36795 Eigenvalues --- 0.37820 0.39280 0.40456 0.41331 0.41401 Eigenvalues --- 0.41638 0.42185 0.45238 0.51287 0.51338 Eigenvalues --- 0.51393 0.51500 0.52027 0.61787 0.65203 Eigenvalues --- 0.72597 0.82740 0.94059 1.012171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.501 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05177975 RMS(Int)= 0.00203894 Iteration 2 RMS(Cart)= 0.00299334 RMS(Int)= 0.00015135 Iteration 3 RMS(Cart)= 0.00001391 RMS(Int)= 0.00015116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015116 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92440 -0.00161 0.00000 -0.00219 -0.00223 2.92217 R2 2.73582 -0.00230 0.00000 -0.00355 -0.00353 2.73228 R3 2.90349 0.00178 0.00000 0.00457 0.00457 2.90806 R4 2.06999 0.00061 0.00000 0.00019 0.00019 2.07018 R5 2.90347 -0.00285 0.00000 -0.00730 -0.00735 2.89613 R6 2.75693 -0.00332 0.00000 -0.00341 -0.00341 2.75352 R7 2.07053 -0.00069 0.00000 -0.00172 -0.00172 2.06881 R8 2.68868 -0.00716 0.00000 -0.02070 -0.02065 2.66803 R9 2.90707 -0.00106 0.00000 -0.00306 -0.00306 2.90401 R10 2.67261 0.00491 0.00000 0.00900 0.00900 2.68161 R11 2.06867 -0.00018 0.00000 -0.00076 -0.00076 2.06791 R12 2.90619 -0.00195 0.00000 -0.00628 -0.00629 2.89990 R13 2.68576 0.00114 0.00000 0.00250 0.00250 2.68827 R14 2.08157 0.00061 0.00000 0.00108 0.00108 2.08265 R15 2.60492 -0.00419 0.00000 -0.00555 -0.00555 2.59937 R16 1.90468 0.00297 0.00000 0.00384 0.00384 1.90852 R17 2.92072 -0.00092 0.00000 -0.00086 -0.00082 2.91990 R18 2.91981 -0.00066 0.00000 -0.00644 -0.00644 2.91337 R19 2.61690 0.00775 0.00000 0.01945 0.01945 2.63634 R20 2.88239 -0.00130 0.00000 -0.00115 -0.00115 2.88124 R21 2.69420 -0.00087 0.00000 -0.00214 -0.00214 2.69206 R22 2.08237 0.00028 0.00000 0.00048 0.00048 2.08286 R23 1.84001 0.00018 0.00000 0.00016 0.00016 1.84017 R24 2.07264 -0.00013 0.00000 -0.00013 -0.00013 2.07251 R25 2.06368 0.00128 0.00000 0.00324 0.00324 2.06691 R26 1.83488 -0.00080 0.00000 -0.00093 -0.00093 1.83395 R27 2.88092 -0.00116 0.00000 -0.00316 -0.00316 2.87776 R28 2.31013 -0.00027 0.00000 0.00019 0.00019 2.31031 R29 2.53244 0.00126 0.00000 -0.00502 -0.00502 2.52742 R30 2.30265 -0.01193 0.00000 -0.00607 -0.00607 2.29658 R31 1.85452 -0.00506 0.00000 -0.00628 -0.00628 1.84824 R32 2.70322 0.00170 0.00000 0.00321 0.00321 2.70643 R33 2.07964 0.00012 0.00000 -0.00008 -0.00008 2.07957 R34 2.07368 -0.00050 0.00000 -0.00100 -0.00100 2.07267 R35 1.83893 -0.00045 0.00000 -0.00079 -0.00079 1.83814 R36 2.06259 0.00063 0.00000 0.00168 0.00168 2.06427 R37 2.07003 0.00004 0.00000 -0.00013 -0.00013 2.06990 R38 2.06908 0.00012 0.00000 0.00006 0.00006 2.06914 R39 1.84500 -0.00024 0.00000 0.00007 0.00007 1.84507 R40 1.83208 -0.00119 0.00000 -0.00173 -0.00173 1.83035 A1 1.95946 -0.00045 0.00000 -0.00518 -0.00524 1.95422 A2 1.97129 -0.00143 0.00000 -0.00920 -0.00929 1.96200 A3 1.91188 0.00055 0.00000 0.00367 0.00374 1.91562 A4 1.81745 0.00042 0.00000 -0.00407 -0.00413 1.81332 A5 1.90366 -0.00015 0.00000 0.00219 0.00219 1.90585 A6 1.89681 0.00111 0.00000 0.01310 0.01311 1.90992 A7 1.94267 -0.00103 0.00000 -0.00172 -0.00172 1.94095 A8 1.92328 -0.00051 0.00000 -0.00431 -0.00431 1.91897 A9 1.91163 0.00023 0.00000 -0.00477 -0.00477 1.90687 A10 1.92582 0.00104 0.00000 -0.00062 -0.00062 1.92520 A11 1.90276 0.00025 0.00000 0.00311 0.00308 1.90585 A12 1.85550 0.00008 0.00000 0.00880 0.00880 1.86430 A13 2.02609 0.00224 0.00000 0.00699 0.00711 2.03320 A14 1.95215 -0.00241 0.00000 -0.00182 -0.00183 1.95032 A15 1.92453 0.00061 0.00000 0.00053 0.00052 1.92506 A16 1.88146 0.00134 0.00000 0.00867 0.00867 1.89012 A17 1.92633 0.00208 0.00000 0.00777 0.00777 1.93410 A18 1.90152 -0.00048 0.00000 -0.00738 -0.00737 1.89415 A19 1.87554 -0.00114 0.00000 -0.00818 -0.00817 1.86737 A20 1.91854 0.00056 0.00000 0.00225 0.00222 1.92075 A21 1.88085 -0.00062 0.00000 -0.00383 -0.00385 1.87699 A22 1.90562 -0.00086 0.00000 -0.00535 -0.00531 1.90030 A23 1.94628 0.00049 0.00000 0.00527 0.00530 1.95158 A24 1.89496 -0.00030 0.00000 -0.00348 -0.00350 1.89146 A25 1.91734 0.00070 0.00000 0.00499 0.00497 1.92232 A26 2.16043 -0.00399 0.00000 -0.01356 -0.01366 2.14677 A27 2.03915 0.00139 0.00000 0.00022 0.00012 2.03927 A28 2.04258 0.00256 0.00000 0.00641 0.00629 2.04887 A29 1.91683 -0.00027 0.00000 0.00476 0.00451 1.92134 A30 1.81700 0.00348 0.00000 0.02567 0.02521 1.84221 A31 2.01470 -0.00631 0.00000 -0.04815 -0.04806 1.96663 A32 1.91389 0.00176 0.00000 0.01740 0.01714 1.93103 A33 1.89157 0.00452 0.00000 0.01661 0.01659 1.90816 A34 1.90769 -0.00305 0.00000 -0.01397 -0.01404 1.89365 A35 1.94479 0.00204 0.00000 0.00745 0.00745 1.95224 A36 1.89227 -0.00238 0.00000 -0.01000 -0.01000 1.88227 A37 1.90156 0.00020 0.00000 0.00250 0.00249 1.90405 A38 1.91075 0.00075 0.00000 0.00158 0.00160 1.91236 A39 1.89239 -0.00102 0.00000 -0.00215 -0.00217 1.89022 A40 1.92219 0.00043 0.00000 0.00068 0.00068 1.92287 A41 1.84003 0.00160 0.00000 0.00423 0.00423 1.84426 A42 1.91105 0.00077 0.00000 0.00229 0.00232 1.91337 A43 1.92617 -0.00112 0.00000 -0.00238 -0.00242 1.92375 A44 1.91001 0.00022 0.00000 -0.00325 -0.00327 1.90674 A45 1.88306 0.00121 0.00000 0.00912 0.00908 1.89214 A46 1.93090 -0.00121 0.00000 -0.00572 -0.00570 1.92520 A47 1.90258 0.00012 0.00000 0.00004 0.00005 1.90263 A48 1.87354 0.00106 0.00000 0.00435 0.00435 1.87790 A49 2.01395 -0.00182 0.00000 -0.00387 -0.00400 2.00995 A50 2.14546 -0.00014 0.00000 -0.00098 -0.00111 2.14435 A51 2.12358 0.00199 0.00000 0.00540 0.00527 2.12885 A52 1.92104 0.01724 0.00000 0.05134 0.05047 1.97151 A53 2.18735 -0.01513 0.00000 -0.04214 -0.04300 2.14434 A54 2.17282 -0.00183 0.00000 -0.00465 -0.00552 2.16729 A55 1.87860 -0.00078 0.00000 -0.01137 -0.01137 1.86724 A56 1.85382 -0.00234 0.00000 -0.00586 -0.00587 1.84795 A57 1.91579 -0.00112 0.00000 -0.00654 -0.00655 1.90923 A58 1.91533 0.00160 0.00000 0.00898 0.00900 1.92432 A59 1.93412 0.00091 0.00000 0.00035 0.00030 1.93442 A60 1.94888 0.00098 0.00000 0.00173 0.00174 1.95062 A61 1.89569 -0.00008 0.00000 0.00118 0.00120 1.89688 A62 1.83609 -0.00051 0.00000 -0.00211 -0.00211 1.83398 A63 1.91756 -0.00201 0.00000 -0.01297 -0.01296 1.90460 A64 1.87680 0.00162 0.00000 0.01159 0.01155 1.88835 A65 1.97953 0.00125 0.00000 0.00614 0.00608 1.98561 A66 1.88576 -0.00047 0.00000 -0.00471 -0.00467 1.88109 A67 1.91046 -0.00012 0.00000 -0.00391 -0.00392 1.90654 A68 1.89111 -0.00029 0.00000 0.00388 0.00377 1.89488 A69 1.90245 -0.00542 0.00000 -0.02197 -0.02197 1.88048 A70 1.87978 0.00165 0.00000 0.00630 0.00630 1.88608 D1 0.84518 0.00010 0.00000 0.00593 0.00590 0.85108 D2 2.98763 0.00036 0.00000 0.00094 0.00093 2.98856 D3 -1.26022 0.00030 0.00000 0.00631 0.00630 -1.25392 D4 2.89383 -0.00064 0.00000 -0.00910 -0.00911 2.88472 D5 -1.24690 -0.00038 0.00000 -0.01409 -0.01408 -1.26098 D6 0.78843 -0.00044 0.00000 -0.00873 -0.00871 0.77972 D7 -1.27250 0.00021 0.00000 0.00405 0.00402 -1.26848 D8 0.86996 0.00046 0.00000 -0.00094 -0.00095 0.86901 D9 2.90529 0.00041 0.00000 0.00443 0.00442 2.90971 D10 -0.92434 -0.00102 0.00000 -0.00272 -0.00281 -0.92715 D11 -3.06265 0.00070 0.00000 0.01400 0.01394 -3.04871 D12 1.19804 -0.00072 0.00000 0.00004 -0.00002 1.19802 D13 2.81986 -0.00016 0.00000 0.00273 0.00271 2.82257 D14 -1.31273 0.00125 0.00000 0.01182 0.01181 -1.30092 D15 0.72986 0.00100 0.00000 0.00732 0.00731 0.73717 D16 -1.33280 -0.00124 0.00000 -0.01145 -0.01144 -1.34424 D17 0.81779 0.00018 0.00000 -0.00236 -0.00235 0.81545 D18 2.86038 -0.00008 0.00000 -0.00686 -0.00684 2.85354 D19 0.69449 -0.00070 0.00000 -0.00513 -0.00513 0.68936 D20 2.84509 0.00071 0.00000 0.00396 0.00396 2.84905 D21 -1.39551 0.00046 0.00000 -0.00054 -0.00054 -1.39604 D22 -0.90463 0.00009 0.00000 -0.00430 -0.00427 -0.90890 D23 -3.02900 -0.00046 0.00000 -0.00970 -0.00967 -3.03867 D24 1.17233 -0.00046 0.00000 -0.01045 -0.01043 1.16190 D25 -3.04562 0.00073 0.00000 0.00282 0.00283 -3.04279 D26 1.11319 0.00018 0.00000 -0.00257 -0.00256 1.11063 D27 -0.96866 0.00018 0.00000 -0.00333 -0.00333 -0.97199 D28 1.20598 -0.00011 0.00000 -0.00929 -0.00928 1.19670 D29 -0.91840 -0.00066 0.00000 -0.01468 -0.01468 -0.93307 D30 -3.00025 -0.00066 0.00000 -0.01544 -0.01544 -3.01569 D31 2.00995 0.00019 0.00000 -0.03074 -0.03078 1.97917 D32 -1.44512 0.00057 0.00000 -0.05520 -0.05520 -1.50032 D33 -2.12092 -0.00076 0.00000 -0.03630 -0.03632 -2.15724 D34 0.70719 -0.00038 0.00000 -0.06076 -0.06073 0.64646 D35 -0.06009 0.00014 0.00000 -0.02785 -0.02787 -0.08796 D36 2.76802 0.00052 0.00000 -0.05231 -0.05228 2.71574 D37 1.01103 -0.00111 0.00000 -0.00788 -0.00785 1.00318 D38 3.05906 0.00267 0.00000 0.02833 0.02853 3.08759 D39 -1.13329 -0.00226 0.00000 0.00169 0.00143 -1.13186 D40 3.08641 0.00033 0.00000 0.01198 0.01200 3.09841 D41 -1.09282 0.00096 0.00000 0.01203 0.01202 -1.08080 D42 0.99920 0.00021 0.00000 0.00843 0.00842 1.00762 D43 0.93684 -0.00025 0.00000 0.00698 0.00699 0.94382 D44 3.04078 0.00038 0.00000 0.00702 0.00701 3.04780 D45 -1.15038 -0.00038 0.00000 0.00343 0.00342 -1.14696 D46 -1.11859 0.00020 0.00000 0.01682 0.01684 -1.10175 D47 0.98535 0.00084 0.00000 0.01687 0.01686 1.00222 D48 3.07738 0.00008 0.00000 0.01327 0.01327 3.09064 D49 -0.72367 0.00085 0.00000 -0.02046 -0.02047 -0.74414 D50 1.44191 -0.00035 0.00000 -0.01700 -0.01699 1.42492 D51 -2.76993 -0.00044 0.00000 -0.02640 -0.02640 -2.79633 D52 0.99328 -0.00132 0.00000 -0.00907 -0.00901 0.98427 D53 3.06360 -0.00004 0.00000 0.00208 0.00210 3.06570 D54 -1.12590 -0.00045 0.00000 -0.00141 -0.00139 -1.12729 D55 3.07814 -0.00141 0.00000 -0.00901 -0.00897 3.06917 D56 -1.13473 -0.00013 0.00000 0.00213 0.00214 -1.13259 D57 0.95896 -0.00054 0.00000 -0.00135 -0.00135 0.95761 D58 -1.09020 -0.00043 0.00000 -0.00179 -0.00175 -1.09195 D59 0.98012 0.00085 0.00000 0.00936 0.00936 0.98948 D60 3.07380 0.00044 0.00000 0.00587 0.00588 3.07968 D61 -3.09372 0.00066 0.00000 -0.00153 -0.00155 -3.09527 D62 1.08241 0.00007 0.00000 -0.00502 -0.00499 1.07741 D63 -1.01935 -0.00034 0.00000 -0.00741 -0.00742 -1.02677 D64 2.92333 0.00077 0.00000 0.02007 0.02001 2.94334 D65 -0.19729 -0.00022 0.00000 -0.00928 -0.00927 -0.20656 D66 0.09578 0.00059 0.00000 0.04560 0.04559 0.14137 D67 -3.02483 -0.00041 0.00000 0.01625 0.01631 -3.00853 D68 -1.02725 0.00274 0.00000 0.01604 0.01607 -1.01118 D69 -3.12412 0.00293 0.00000 0.01216 0.01217 -3.11194 D70 1.07929 0.00274 0.00000 0.00986 0.00990 1.08918 D71 -3.01383 -0.00224 0.00000 -0.02689 -0.02682 -3.04064 D72 1.17249 -0.00206 0.00000 -0.03078 -0.03072 1.14177 D73 -0.90729 -0.00224 0.00000 -0.03308 -0.03299 -0.94028 D74 1.18812 -0.00226 0.00000 -0.02999 -0.03008 1.15803 D75 -0.90875 -0.00207 0.00000 -0.03387 -0.03398 -0.94273 D76 -2.98853 -0.00226 0.00000 -0.03617 -0.03626 -3.02479 D77 -0.76389 -0.00661 0.00000 -0.13993 -0.13996 -0.90385 D78 2.31236 -0.00190 0.00000 -0.06477 -0.06530 2.24706 D79 1.28617 -0.00425 0.00000 -0.11257 -0.11204 1.17414 D80 -1.92076 0.00046 0.00000 -0.03740 -0.03737 -1.95814 D81 -2.92571 0.00047 0.00000 -0.09036 -0.09011 -3.01582 D82 0.15054 0.00517 0.00000 -0.01520 -0.01545 0.13509 D83 -1.94157 0.00151 0.00000 0.02982 0.02954 -1.91203 D84 2.18395 0.00280 0.00000 0.04484 0.04477 2.22872 D85 0.09881 -0.00022 0.00000 0.02211 0.02247 0.12128 D86 3.11408 -0.00156 0.00000 -0.01971 -0.01970 3.09438 D87 1.02223 -0.00068 0.00000 -0.01318 -0.01319 1.00904 D88 -1.05987 -0.00088 0.00000 -0.01614 -0.01613 -1.07600 D89 1.02102 -0.00037 0.00000 -0.01300 -0.01299 1.00803 D90 -1.07083 0.00050 0.00000 -0.00647 -0.00649 -1.07732 D91 3.13025 0.00031 0.00000 -0.00943 -0.00943 3.12082 D92 -1.07646 -0.00072 0.00000 -0.01346 -0.01345 -1.08991 D93 3.11488 0.00015 0.00000 -0.00693 -0.00695 3.10793 D94 1.03277 -0.00004 0.00000 -0.00989 -0.00989 1.02289 D95 -2.90391 -0.00089 0.00000 -0.01447 -0.01446 -2.91838 D96 -0.77896 0.00058 0.00000 -0.01060 -0.01060 -0.78956 D97 1.30020 0.00005 0.00000 -0.01186 -0.01186 1.28834 D98 2.31307 -0.00041 0.00000 -0.00664 -0.00665 2.30642 D99 -1.92178 -0.00114 0.00000 -0.01269 -0.01277 -1.93454 D100 0.16879 0.00037 0.00000 0.00380 0.00382 0.17260 D101 -0.84921 0.00055 0.00000 0.02222 0.02226 -0.82695 D102 1.19912 -0.00018 0.00000 0.01618 0.01615 1.21527 D103 -2.99350 0.00132 0.00000 0.03266 0.03273 -2.96077 D104 -3.08366 0.00051 0.00000 0.00734 0.00807 -3.07559 D105 0.12262 -0.00353 0.00000 -0.06534 -0.06607 0.05655 D106 -3.02850 0.00135 0.00000 0.04203 0.04203 -2.98647 D107 -0.94863 -0.00088 0.00000 0.03087 0.03087 -0.91776 D108 1.16721 0.00032 0.00000 0.03381 0.03381 1.20102 Item Value Threshold Converged? Maximum Force 0.017244 0.002500 NO RMS Force 0.002483 0.001667 NO Maximum Displacement 0.319960 0.010000 NO RMS Displacement 0.052009 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546348 0.000000 3 O 1.445861 2.480831 0.000000 4 C 1.538881 2.563996 2.351029 0.000000 5 C 2.540588 1.532566 2.879580 3.901271 0.000000 6 N 2.460045 1.457099 3.739403 3.103219 2.453936 7 C 2.430051 2.919406 1.411859 3.683265 2.517012 8 C 2.545972 3.903116 3.022668 1.536736 5.085420 9 O 2.428357 3.109476 2.614712 1.419048 4.342751 10 C 2.907966 2.513229 2.424694 4.229120 1.534562 11 O 3.763317 2.384708 4.171758 4.923646 1.422571 12 C 3.499924 2.489674 4.775790 3.645365 3.567807 13 C 3.717594 4.301795 2.353133 4.659313 3.886025 14 O 2.940837 3.521654 2.336359 4.313503 2.942474 15 C 3.903831 5.084566 4.333954 2.535872 6.401135 16 O 2.920045 4.176194 3.708090 2.394330 5.267687 17 C 4.769660 3.824813 6.120611 4.917890 4.667283 18 O 3.790749 2.848620 4.901706 3.602777 4.048870 19 O 4.057789 4.542405 2.693921 4.675852 4.356270 20 O 4.679795 5.334164 3.359281 5.660058 4.766116 21 O 4.905696 6.229896 5.216237 3.748362 7.444864 22 H 1.095490 2.176357 2.081411 2.165612 2.886758 23 H 2.169394 1.094769 2.827811 2.687329 2.156537 24 H 2.150098 2.652300 3.288920 1.094290 4.151221 25 H 2.822374 2.157873 3.255972 4.295135 1.102091 26 H 2.949137 2.114718 4.190291 3.799120 2.605381 27 H 2.761603 4.264436 2.695362 2.164383 5.212071 28 H 2.425124 3.221399 2.049916 1.925697 4.175703 29 H 3.900570 3.469249 3.353609 5.285873 2.172830 30 H 3.284325 2.778909 2.712268 4.323154 2.158201 31 H 4.473435 3.230343 4.704159 5.746441 1.949419 32 H 3.735154 4.447668 2.887723 4.975139 3.859115 33 H 4.200062 5.140404 4.914853 2.756181 6.574435 34 H 4.207120 5.316537 4.386620 2.798608 6.608217 35 H 3.843467 5.143617 4.475816 3.212142 6.211023 36 H 5.302208 4.553140 6.689348 5.145972 5.582385 37 H 5.506945 4.341848 6.768051 5.759054 4.956787 38 H 4.835428 4.019373 6.209847 5.166424 4.690214 39 H 5.003347 5.516300 3.607286 5.558464 5.263715 40 H 5.738860 6.986378 6.084014 4.467381 8.268599 6 7 8 9 10 6 N 0.000000 7 C 4.220650 0.000000 8 C 4.309980 4.343527 0.000000 9 O 3.929217 3.928833 2.434159 0.000000 10 C 3.800279 1.545145 5.276059 4.351812 0.000000 11 O 2.854329 3.790062 6.255913 5.201385 2.449741 12 C 1.375526 5.400322 4.904248 4.245903 4.868950 13 C 5.679937 1.541689 5.123773 4.554177 2.538434 14 O 4.515978 1.395093 4.690283 4.912659 2.400162 15 C 5.363955 5.714479 1.524685 2.892086 6.589655 16 O 4.213346 4.810194 1.424579 3.649416 5.715509 17 C 2.447932 6.665536 5.974502 5.662826 6.107526 18 O 2.282928 5.660986 4.967594 3.806849 5.110815 19 O 5.988880 2.402956 5.264574 4.164299 3.005564 20 O 6.644607 2.426326 5.914938 5.656727 3.433271 21 O 6.470185 6.505927 2.360246 4.217782 7.573237 22 H 2.634775 2.765580 2.634930 3.348216 3.406583 23 H 2.060255 3.384318 4.192860 2.735536 2.812067 24 H 2.679841 4.510664 2.151212 2.029480 4.802614 25 H 2.661511 2.752091 5.256164 5.005775 2.153052 26 H 1.009943 4.460885 4.800588 4.781972 4.056327 27 H 4.939045 3.926162 1.102200 2.734121 5.099808 28 H 4.315838 3.286761 2.741428 0.973774 3.854963 29 H 4.610689 2.158870 6.252795 5.434545 1.096724 30 H 4.139817 2.181003 5.499196 4.095970 1.093763 31 H 3.710747 4.043927 7.010518 6.024457 2.619933 32 H 5.478862 1.923547 5.153419 5.483222 3.078096 33 H 5.151281 6.295897 2.156343 3.191988 6.982179 34 H 5.791311 5.779983 2.164620 2.583378 6.619918 35 H 5.163794 5.569142 1.922642 4.324807 6.586736 36 H 3.227818 7.398843 6.074055 5.860799 6.960216 37 H 3.091231 7.179510 6.927921 6.358022 6.406252 38 H 2.567748 6.652366 6.060214 6.116007 6.184036 39 H 6.963886 3.242797 6.027447 4.974288 3.842752 40 H 7.154787 7.405876 3.207516 4.799292 8.426490 11 12 13 14 15 11 O 0.000000 12 C 3.560348 0.000000 13 C 4.980304 6.774897 0.000000 14 O 4.262521 5.841664 2.384927 0.000000 15 C 7.456440 5.639628 6.330918 6.175538 0.000000 16 O 6.448995 4.890192 5.805198 4.771781 2.410221 17 C 4.484666 1.522847 8.112501 6.897277 6.635229 18 O 3.968734 1.222565 6.872210 6.351581 5.472444 19 O 5.269641 6.886639 1.337454 3.574908 6.244544 20 O 5.859625 7.818673 1.215298 2.665591 7.139687 21 O 8.600537 6.843316 7.015438 6.755778 1.432181 22 H 4.173289 3.819129 4.126404 2.723950 4.109260 23 H 2.574411 2.527066 4.526555 4.287181 5.147098 24 H 4.962351 2.886172 5.619135 5.065931 2.786411 25 H 2.077974 3.936151 4.200868 2.613431 6.671491 26 H 2.995655 2.047026 5.987681 4.454648 5.953957 27 H 6.488449 5.698870 4.445694 4.256960 2.143578 28 H 5.130159 4.840538 3.685866 4.381377 3.399028 29 H 2.759528 5.705131 2.800778 2.596942 7.610465 30 H 2.667550 4.976716 2.735044 3.341113 6.651857 31 H 0.970483 4.467747 5.112234 4.368241 8.275779 32 H 5.132776 6.795996 2.237428 0.978046 6.591291 33 H 7.493585 5.187594 7.073771 6.757046 1.100460 34 H 7.610956 6.006019 6.193381 6.447608 1.096812 35 H 7.414038 5.781714 6.432115 5.459770 2.415484 36 H 5.479381 2.145314 8.810829 7.667916 6.499442 37 H 4.451045 2.135536 8.599637 7.461379 7.599038 38 H 4.636009 2.204989 8.161794 6.659110 6.853439 39 H 6.124845 7.854908 1.880962 4.262635 6.924783 40 H 9.367743 7.383960 7.885404 7.706438 1.962031 16 17 18 19 20 16 O 0.000000 17 C 5.667388 0.000000 18 O 5.259877 2.405305 0.000000 19 O 6.212512 8.330377 6.744793 0.000000 20 O 6.468552 9.090144 8.003956 2.256517 0.000000 21 O 2.730604 7.714659 6.798347 7.053227 7.642878 22 H 2.465257 4.832363 4.381307 4.739056 4.882662 23 H 4.741815 4.013854 2.394039 4.444555 5.668969 24 H 2.605272 4.047535 2.837060 5.628793 6.642668 25 H 5.162114 4.785440 4.668926 4.944353 4.875186 26 H 4.432892 2.538702 3.154666 6.487942 6.827790 27 H 2.080193 6.848032 5.762559 4.627834 5.117519 28 H 3.988615 6.301628 4.480800 3.223936 4.783287 29 H 6.600081 6.824724 6.028288 3.440197 3.375448 30 H 6.159426 6.325641 4.959265 2.682570 3.776089 31 H 7.160942 5.260569 4.922048 5.504446 5.847534 32 H 5.274938 7.863437 7.265705 3.552599 2.066109 33 H 2.676373 6.035766 4.985136 6.975296 7.955246 34 H 3.360692 7.139445 5.639683 5.884981 7.048666 35 H 0.972700 6.474792 6.119642 6.837042 6.999290 36 H 5.755685 1.092362 2.661335 8.956790 9.815740 37 H 6.699202 1.095345 2.778218 8.774323 9.588172 38 H 5.518303 1.094942 3.308228 8.549558 9.040226 39 H 7.004878 9.303149 7.680664 0.976367 2.319578 40 H 3.564672 8.194576 7.250991 7.833196 8.533798 21 22 23 24 25 21 O 0.000000 22 H 4.869350 0.000000 23 H 6.428746 3.064815 0.000000 24 H 4.048730 2.611856 2.716710 0.000000 25 H 7.569006 2.733887 3.058476 4.528286 0.000000 26 H 6.921894 2.764727 2.932986 3.430739 2.397971 27 H 2.603594 2.846619 4.576808 3.059418 5.363866 28 H 4.562040 3.372356 2.908550 2.797893 4.852603 29 H 8.526976 4.228907 3.815969 5.855486 2.466415 30 H 7.743552 4.038684 2.633827 4.884790 3.056962 31 H 9.368758 4.784526 3.484770 5.859417 2.307881 32 H 7.030499 3.511958 5.145442 5.820356 3.546939 33 H 2.093621 4.399895 5.153690 2.555452 6.856183 34 H 2.102125 4.644395 5.180954 3.181763 7.028552 35 H 2.197637 3.368582 5.682209 3.422519 6.067634 36 H 7.544869 5.373785 4.642668 4.143872 5.733627 37 H 8.733142 5.651222 4.405243 4.936138 5.139456 38 H 7.795869 4.655112 4.475202 4.379254 4.551384 39 H 7.641336 5.641333 5.395571 6.537266 5.817169 40 H 0.968578 5.752262 7.102334 4.634692 8.433908 26 27 28 29 30 26 H 0.000000 27 H 5.382497 0.000000 28 H 5.098363 2.650993 0.000000 29 H 4.695850 6.002379 4.889534 0.000000 30 H 4.603589 5.341669 3.565791 1.783450 0.000000 31 H 3.677355 7.149752 5.852598 2.520619 2.936467 32 H 5.418863 4.536965 4.845304 3.090770 3.917280 33 H 5.760539 3.056839 3.925444 8.032028 7.025994 34 H 6.496533 2.469190 3.014179 7.656611 6.515472 35 H 5.348197 2.375929 4.644635 7.446915 7.030085 36 H 3.425841 7.046947 6.616834 7.750196 7.119944 37 H 3.152614 7.759449 6.951604 7.030463 6.551736 38 H 2.231382 6.893580 6.688624 6.814744 6.582105 39 H 7.449469 5.294540 4.011864 4.098671 3.498395 40 H 7.644216 3.519096 5.221931 9.405958 8.534640 31 32 33 34 35 31 H 0.000000 32 H 5.154152 0.000000 33 H 8.370085 7.284949 0.000000 34 H 8.431298 6.816700 1.785303 0.000000 35 H 8.111162 5.845470 2.749897 3.439279 0.000000 36 H 6.296299 8.614757 5.750573 7.022647 6.466994 37 H 5.144377 8.438857 7.008124 8.024476 7.532414 38 H 5.306036 7.610864 6.313997 7.482144 6.294754 39 H 6.279827 4.050209 7.718682 6.491747 7.560786 40 H 10.170198 7.987504 2.294751 2.404914 2.995905 36 37 38 39 40 36 H 0.000000 37 H 1.767402 0.000000 38 H 1.783337 1.778348 0.000000 39 H 9.925997 9.733000 9.523343 0.000000 40 H 7.908724 9.209211 8.332248 8.395114 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144343 0.090049 -0.312558 2 6 0 0.208075 -1.405799 0.074183 3 8 0 -1.108861 0.696626 0.077388 4 6 0 1.205380 0.930984 0.419004 5 6 0 -1.057457 -2.147587 -0.369594 6 7 0 1.388859 -2.022148 -0.516579 7 6 0 -2.284897 0.049834 -0.360728 8 6 0 1.440931 2.280835 -0.276678 9 8 0 0.833780 1.120752 1.775323 10 6 0 -2.304299 -1.411979 0.139472 11 8 0 -0.979547 -3.472624 0.142182 12 6 0 2.442208 -2.493059 0.232268 13 6 0 -3.450315 0.850129 0.254200 14 8 0 -2.421677 0.064706 -1.749020 15 6 0 2.447225 3.141142 0.479568 16 8 0 1.929701 2.016531 -1.588422 17 6 0 3.452259 -3.339167 -0.531253 18 8 0 2.571578 -2.247932 1.422999 19 8 0 -3.324539 1.023939 1.574334 20 8 0 -4.384713 1.264761 -0.403014 21 8 0 2.617265 4.326848 -0.305499 22 1 0 0.275805 0.198678 -1.394692 23 1 0 0.314702 -1.493695 1.160196 24 1 0 2.145949 0.371699 0.420361 25 1 0 -1.091385 -2.167567 -1.470981 26 1 0 1.298066 -2.369269 -1.460638 27 1 0 0.486928 2.830264 -0.330070 28 1 0 -0.119569 1.318672 1.761583 29 1 0 -3.211855 -1.896214 -0.240869 30 1 0 -2.317552 -1.438891 1.232823 31 1 0 -1.759835 -3.955499 -0.173760 32 1 0 -3.158131 0.673750 -1.957045 33 1 0 3.397594 2.594362 0.573608 34 1 0 2.072168 3.369257 1.484701 35 1 0 2.257842 2.872581 -1.913457 36 1 0 4.460642 -2.989365 -0.298750 37 1 0 3.367561 -4.373095 -0.179682 38 1 0 3.307453 -3.326940 -1.616508 39 1 0 -4.125974 1.482435 1.891787 40 1 0 3.352965 4.832720 0.069976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3012789 0.2616527 0.1640465 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1945.1489688006 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34764191 A.U. after 12 cycles Convg = 0.9734D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003508019 RMS 0.000692252 Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.19D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00087 0.00235 0.00438 0.00469 0.00504 Eigenvalues --- 0.00524 0.00653 0.01075 0.01184 0.01341 Eigenvalues --- 0.01387 0.01421 0.01511 0.01640 0.02268 Eigenvalues --- 0.02320 0.02577 0.02765 0.03053 0.03816 Eigenvalues --- 0.04197 0.04302 0.04340 0.04356 0.04527 Eigenvalues --- 0.04659 0.04818 0.05067 0.05115 0.05194 Eigenvalues --- 0.05675 0.05848 0.05967 0.06156 0.06214 Eigenvalues --- 0.06913 0.07234 0.07392 0.07406 0.07696 Eigenvalues --- 0.07804 0.08072 0.08704 0.08940 0.10433 Eigenvalues --- 0.11135 0.11447 0.13473 0.14223 0.15226 Eigenvalues --- 0.15386 0.15697 0.15865 0.15993 0.16009 Eigenvalues --- 0.16015 0.16065 0.16117 0.16307 0.16446 Eigenvalues --- 0.16979 0.17427 0.17654 0.18356 0.19110 Eigenvalues --- 0.19661 0.19869 0.21241 0.21998 0.23416 Eigenvalues --- 0.24841 0.25013 0.25031 0.26351 0.26555 Eigenvalues --- 0.26934 0.27030 0.27389 0.28089 0.29810 Eigenvalues --- 0.31201 0.34063 0.34242 0.34262 0.34366 Eigenvalues --- 0.34397 0.34411 0.34511 0.34547 0.34567 Eigenvalues --- 0.34581 0.34673 0.34691 0.35491 0.36822 Eigenvalues --- 0.37769 0.39283 0.40123 0.41317 0.41393 Eigenvalues --- 0.41630 0.42125 0.45136 0.51278 0.51333 Eigenvalues --- 0.51392 0.51504 0.51738 0.61572 0.65198 Eigenvalues --- 0.72474 0.82391 0.93803 1.005021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.26740 -0.26740 Cosine: 0.960 > 0.500 Length: 1.045 GDIIS step was calculated using 2 of the last 17 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.05070901 RMS(Int)= 0.00961997 Iteration 2 RMS(Cart)= 0.00992903 RMS(Int)= 0.00033493 Iteration 3 RMS(Cart)= 0.00033476 RMS(Int)= 0.00002428 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002428 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92217 -0.00025 -0.00028 0.00136 0.00108 2.92326 R2 2.73228 -0.00066 -0.00045 -0.00043 -0.00087 2.73141 R3 2.90806 0.00086 0.00058 -0.00045 0.00013 2.90820 R4 2.07018 -0.00008 0.00002 -0.00019 -0.00017 2.07001 R5 2.89613 -0.00008 -0.00094 0.00089 -0.00003 2.89610 R6 2.75352 -0.00102 -0.00043 -0.00015 -0.00058 2.75293 R7 2.06881 -0.00027 -0.00022 0.00009 -0.00013 2.06869 R8 2.66803 -0.00068 -0.00263 0.01066 0.00801 2.67604 R9 2.90401 -0.00053 -0.00039 0.00030 -0.00009 2.90392 R10 2.68161 0.00103 0.00115 -0.00091 0.00024 2.68185 R11 2.06791 -0.00020 -0.00010 0.00008 -0.00002 2.06789 R12 2.89990 -0.00081 -0.00080 0.00040 -0.00042 2.89948 R13 2.68827 0.00007 0.00032 0.00038 0.00070 2.68897 R14 2.08265 0.00039 0.00014 -0.00017 -0.00003 2.08262 R15 2.59937 -0.00128 -0.00071 -0.00076 -0.00147 2.59790 R16 1.90852 0.00104 0.00049 -0.00086 -0.00037 1.90814 R17 2.91990 -0.00253 -0.00010 -0.00246 -0.00257 2.91733 R18 2.91337 -0.00098 -0.00082 -0.00020 -0.00102 2.91235 R19 2.63634 0.00253 0.00248 -0.01274 -0.01026 2.62608 R20 2.88124 -0.00083 -0.00015 0.00022 0.00007 2.88131 R21 2.69206 -0.00024 -0.00027 -0.00016 -0.00044 2.69163 R22 2.08286 0.00035 0.00006 -0.00004 0.00002 2.08288 R23 1.84017 -0.00026 0.00002 -0.00010 -0.00008 1.84008 R24 2.07251 0.00003 -0.00002 0.00016 0.00015 2.07266 R25 2.06691 0.00023 0.00041 -0.00136 -0.00095 2.06596 R26 1.83395 -0.00028 -0.00012 0.00008 -0.00004 1.83391 R27 2.87776 -0.00023 -0.00040 -0.00092 -0.00132 2.87644 R28 2.31031 0.00005 0.00002 0.00024 0.00026 2.31057 R29 2.52742 0.00143 -0.00064 -0.00032 -0.00096 2.52646 R30 2.29658 -0.00351 -0.00077 -0.00039 -0.00116 2.29542 R31 1.84824 -0.00179 -0.00080 0.00149 0.00069 1.84893 R32 2.70643 0.00065 0.00041 -0.00050 -0.00009 2.70634 R33 2.07957 0.00010 -0.00001 0.00026 0.00025 2.07982 R34 2.07267 -0.00021 -0.00013 -0.00011 -0.00024 2.07243 R35 1.83814 0.00009 -0.00010 0.00014 0.00004 1.83818 R36 2.06427 0.00032 0.00021 -0.00038 -0.00017 2.06410 R37 2.06990 0.00010 -0.00002 0.00037 0.00035 2.07025 R38 2.06914 -0.00007 0.00001 -0.00006 -0.00006 2.06908 R39 1.84507 -0.00004 0.00001 -0.00164 -0.00163 1.84343 R40 1.83035 -0.00037 -0.00022 0.00022 0.00000 1.83035 A1 1.95422 -0.00010 -0.00067 0.00055 -0.00013 1.95409 A2 1.96200 -0.00032 -0.00118 -0.00063 -0.00180 1.96020 A3 1.91562 0.00020 0.00048 0.00027 0.00073 1.91635 A4 1.81332 0.00035 -0.00053 0.00068 0.00013 1.81345 A5 1.90585 -0.00037 0.00028 -0.00079 -0.00050 1.90535 A6 1.90992 0.00024 0.00167 -0.00009 0.00158 1.91151 A7 1.94095 -0.00045 -0.00022 0.00183 0.00160 1.94255 A8 1.91897 0.00018 -0.00055 0.00083 0.00028 1.91925 A9 1.90687 -0.00014 -0.00061 -0.00139 -0.00199 1.90487 A10 1.92520 0.00027 -0.00008 -0.00119 -0.00128 1.92392 A11 1.90585 0.00027 0.00039 -0.00083 -0.00043 1.90541 A12 1.86430 -0.00012 0.00112 0.00068 0.00180 1.86609 A13 2.03320 0.00006 0.00091 -0.00517 -0.00431 2.02889 A14 1.95032 -0.00133 -0.00023 0.00152 0.00128 1.95160 A15 1.92506 0.00060 0.00007 -0.00115 -0.00109 1.92397 A16 1.89012 0.00055 0.00110 0.00032 0.00142 1.89155 A17 1.93410 0.00081 0.00099 -0.00215 -0.00116 1.93294 A18 1.89415 0.00006 -0.00094 0.00157 0.00063 1.89479 A19 1.86737 -0.00067 -0.00104 -0.00007 -0.00111 1.86626 A20 1.92075 0.00025 0.00028 0.00015 0.00041 1.92116 A21 1.87699 -0.00033 -0.00049 -0.00019 -0.00067 1.87632 A22 1.90030 -0.00010 -0.00068 0.00156 0.00089 1.90120 A23 1.95158 0.00003 0.00068 -0.00095 -0.00026 1.95132 A24 1.89146 -0.00013 -0.00045 0.00004 -0.00040 1.89106 A25 1.92232 0.00028 0.00063 -0.00055 0.00007 1.92239 A26 2.14677 -0.00101 -0.00174 0.00048 -0.00129 2.14548 A27 2.03927 0.00030 0.00001 -0.00113 -0.00114 2.03813 A28 2.04887 0.00077 0.00080 -0.00106 -0.00029 2.04858 A29 1.92134 0.00047 0.00057 -0.00492 -0.00437 1.91697 A30 1.84221 -0.00123 0.00321 -0.02244 -0.01921 1.82299 A31 1.96663 -0.00051 -0.00613 0.01764 0.01154 1.97818 A32 1.93103 0.00201 0.00219 0.01201 0.01414 1.94517 A33 1.90816 -0.00026 0.00212 -0.01045 -0.00836 1.89980 A34 1.89365 -0.00044 -0.00179 0.00865 0.00687 1.90052 A35 1.95224 0.00062 0.00095 -0.00168 -0.00073 1.95151 A36 1.88227 -0.00084 -0.00127 0.00107 -0.00020 1.88207 A37 1.90405 0.00018 0.00032 0.00001 0.00033 1.90438 A38 1.91236 0.00029 0.00020 -0.00026 -0.00005 1.91230 A39 1.89022 -0.00039 -0.00028 0.00051 0.00023 1.89045 A40 1.92287 0.00015 0.00009 0.00036 0.00045 1.92332 A41 1.84426 -0.00010 0.00054 -0.00190 -0.00136 1.84290 A42 1.91337 0.00017 0.00030 -0.00477 -0.00452 1.90885 A43 1.92375 -0.00002 -0.00031 -0.00128 -0.00157 1.92217 A44 1.90674 0.00013 -0.00042 0.00128 0.00085 1.90759 A45 1.89214 0.00036 0.00116 -0.00030 0.00087 1.89300 A46 1.92520 -0.00053 -0.00073 0.00031 -0.00041 1.92479 A47 1.90263 -0.00010 0.00001 0.00480 0.00480 1.90743 A48 1.87790 0.00039 0.00056 -0.00085 -0.00029 1.87761 A49 2.00995 -0.00054 -0.00051 0.00073 0.00021 2.01016 A50 2.14435 0.00018 -0.00014 -0.00010 -0.00026 2.14409 A51 2.12885 0.00035 0.00067 -0.00058 0.00007 2.12893 A52 1.97151 0.00264 0.00643 -0.00933 -0.00301 1.96850 A53 2.14434 -0.00327 -0.00548 0.00782 0.00223 2.14657 A54 2.16729 0.00062 -0.00070 0.00163 0.00081 2.16811 A55 1.86724 0.00026 -0.00145 0.00158 0.00013 1.86737 A56 1.84795 -0.00106 -0.00075 0.00097 0.00022 1.84817 A57 1.90923 -0.00040 -0.00084 0.00036 -0.00048 1.90875 A58 1.92432 0.00054 0.00115 -0.00081 0.00034 1.92466 A59 1.93442 0.00035 0.00004 -0.00042 -0.00038 1.93404 A60 1.95062 0.00056 0.00022 -0.00023 -0.00001 1.95061 A61 1.89688 -0.00001 0.00015 0.00015 0.00030 1.89718 A62 1.83398 -0.00019 -0.00027 0.00020 -0.00006 1.83391 A63 1.90460 -0.00067 -0.00165 0.00051 -0.00114 1.90346 A64 1.88835 0.00096 0.00147 0.00036 0.00183 1.89018 A65 1.98561 0.00012 0.00078 -0.00112 -0.00035 1.98526 A66 1.88109 -0.00038 -0.00060 0.00045 -0.00014 1.88095 A67 1.90654 0.00005 -0.00050 0.00080 0.00030 1.90684 A68 1.89488 -0.00010 0.00048 -0.00094 -0.00047 1.89441 A69 1.88048 -0.00214 -0.00280 0.00332 0.00052 1.88100 A70 1.88608 0.00055 0.00080 0.00001 0.00081 1.88689 D1 0.85108 -0.00014 0.00075 -0.00649 -0.00573 0.84534 D2 2.98856 0.00003 0.00012 -0.00619 -0.00608 2.98249 D3 -1.25392 -0.00010 0.00080 -0.00571 -0.00490 -1.25882 D4 2.88472 0.00002 -0.00116 -0.00568 -0.00684 2.87788 D5 -1.26098 0.00019 -0.00180 -0.00539 -0.00718 -1.26815 D6 0.77972 0.00006 -0.00111 -0.00490 -0.00600 0.77372 D7 -1.26848 0.00025 0.00051 -0.00604 -0.00552 -1.27400 D8 0.86901 0.00042 -0.00012 -0.00575 -0.00586 0.86315 D9 2.90971 0.00030 0.00056 -0.00526 -0.00469 2.90502 D10 -0.92715 0.00012 -0.00036 -0.00147 -0.00178 -0.92893 D11 -3.04871 0.00034 0.00178 -0.00143 0.00037 -3.04834 D12 1.19802 0.00005 -0.00000 -0.00132 -0.00129 1.19673 D13 2.82257 -0.00002 0.00035 0.01296 0.01330 2.83587 D14 -1.30092 0.00051 0.00151 0.01043 0.01193 -1.28900 D15 0.73717 0.00036 0.00093 0.00989 0.01082 0.74799 D16 -1.34424 -0.00010 -0.00146 0.01371 0.01226 -1.33199 D17 0.81545 0.00044 -0.00030 0.01118 0.01088 0.82633 D18 2.85354 0.00028 -0.00087 0.01064 0.00977 2.86331 D19 0.68936 -0.00023 -0.00065 0.01311 0.01246 0.70182 D20 2.84905 0.00030 0.00050 0.01058 0.01109 2.86014 D21 -1.39604 0.00015 -0.00007 0.01005 0.00998 -1.38606 D22 -0.90890 0.00024 -0.00054 0.00402 0.00348 -0.90542 D23 -3.03867 0.00026 -0.00123 0.00520 0.00397 -3.03469 D24 1.16190 0.00017 -0.00133 0.00511 0.00377 1.16567 D25 -3.04279 0.00013 0.00036 0.00255 0.00292 -3.03987 D26 1.11063 0.00015 -0.00033 0.00373 0.00341 1.11404 D27 -0.97199 0.00006 -0.00042 0.00363 0.00321 -0.96878 D28 1.19670 -0.00004 -0.00118 0.00291 0.00173 1.19843 D29 -0.93307 -0.00002 -0.00187 0.00409 0.00222 -0.93085 D30 -3.01569 -0.00011 -0.00197 0.00400 0.00202 -3.01366 D31 1.97917 -0.00006 -0.00392 -0.01136 -0.01529 1.96388 D32 -1.50032 0.00029 -0.00704 -0.01739 -0.02442 -1.52474 D33 -2.15724 -0.00032 -0.00463 -0.00929 -0.01394 -2.17118 D34 0.64646 0.00003 -0.00774 -0.01533 -0.02307 0.62339 D35 -0.08796 0.00008 -0.00355 -0.01054 -0.01410 -0.10206 D36 2.71574 0.00043 -0.00667 -0.01658 -0.02323 2.69251 D37 1.00318 -0.00007 -0.00100 0.01444 0.01340 1.01658 D38 3.08759 0.00185 0.00364 0.01317 0.01693 3.10451 D39 -1.13186 0.00027 0.00018 0.01918 0.01935 -1.11251 D40 3.09841 0.00025 0.00153 0.00191 0.00344 3.10185 D41 -1.08080 0.00044 0.00153 0.00126 0.00279 -1.07801 D42 1.00762 0.00023 0.00107 0.00232 0.00340 1.01102 D43 0.94382 -0.00016 0.00089 0.00388 0.00477 0.94859 D44 3.04780 0.00003 0.00089 0.00323 0.00412 3.05192 D45 -1.14696 -0.00018 0.00044 0.00429 0.00473 -1.14224 D46 -1.10175 0.00016 0.00215 0.00424 0.00639 -1.09536 D47 1.00222 0.00035 0.00215 0.00360 0.00575 1.00796 D48 3.09064 0.00014 0.00169 0.00466 0.00635 3.09700 D49 -0.74414 0.00057 -0.00261 0.01619 0.01358 -0.73056 D50 1.42492 -0.00013 -0.00217 0.01579 0.01363 1.43854 D51 -2.79633 -0.00001 -0.00337 0.01647 0.01310 -2.78323 D52 0.98427 -0.00018 -0.00115 0.00784 0.00668 0.99094 D53 3.06570 0.00035 0.00027 0.00372 0.00398 3.06968 D54 -1.12729 0.00030 -0.00018 0.00962 0.00945 -1.11784 D55 3.06917 -0.00040 -0.00114 0.00709 0.00594 3.07511 D56 -1.13259 0.00013 0.00027 0.00297 0.00324 -1.12934 D57 0.95761 0.00007 -0.00017 0.00888 0.00871 0.96632 D58 -1.09195 -0.00012 -0.00022 0.00582 0.00560 -1.08635 D59 0.98948 0.00041 0.00119 0.00170 0.00290 0.99238 D60 3.07968 0.00035 0.00075 0.00761 0.00837 3.08805 D61 -3.09527 0.00022 -0.00020 0.00787 0.00766 -3.08760 D62 1.07741 0.00010 -0.00064 0.00838 0.00776 1.08517 D63 -1.02677 0.00006 -0.00095 0.00933 0.00838 -1.01838 D64 2.94334 0.00019 0.00255 -0.00803 -0.00549 2.93785 D65 -0.20656 0.00014 -0.00118 -0.00149 -0.00268 -0.20923 D66 0.14137 -0.00008 0.00581 -0.00196 0.00385 0.14522 D67 -3.00853 -0.00012 0.00208 0.00458 0.00666 -3.00186 D68 -1.01118 0.00027 0.00205 -0.01676 -0.01470 -1.02588 D69 -3.11194 -0.00002 0.00155 -0.01218 -0.01063 -3.12258 D70 1.08918 0.00020 0.00126 -0.01803 -0.01677 1.07241 D71 -3.04064 0.00030 -0.00342 0.00649 0.00310 -3.03754 D72 1.14177 0.00001 -0.00392 0.01107 0.00717 1.14894 D73 -0.94028 0.00023 -0.00421 0.00523 0.00103 -0.93926 D74 1.15803 -0.00024 -0.00384 -0.00497 -0.00879 1.14925 D75 -0.94273 -0.00053 -0.00433 -0.00039 -0.00472 -0.94745 D76 -3.02479 -0.00031 -0.00462 -0.00624 -0.01086 -3.03565 D77 -0.90385 -0.00145 -0.01784 -0.18692 -0.20473 -1.10859 D78 2.24706 -0.00128 -0.00833 -0.20183 -0.21019 2.03687 D79 1.17414 -0.00055 -0.01428 -0.19959 -0.21389 0.96025 D80 -1.95814 -0.00038 -0.00477 -0.21450 -0.21934 -2.17748 D81 -3.01582 0.00007 -0.01149 -0.19975 -0.21115 3.05622 D82 0.13509 0.00024 -0.00197 -0.21465 -0.21660 -0.08151 D83 -1.91203 0.00145 0.00377 0.26677 0.27044 -1.64159 D84 2.22872 0.00139 0.00571 0.26853 0.27424 2.50296 D85 0.12128 -0.00064 0.00286 0.25492 0.25788 0.37916 D86 3.09438 -0.00076 -0.00251 -0.01186 -0.01437 3.08001 D87 1.00904 -0.00037 -0.00168 -0.01210 -0.01379 0.99525 D88 -1.07600 -0.00043 -0.00206 -0.01201 -0.01406 -1.09007 D89 1.00803 -0.00030 -0.00166 -0.01196 -0.01362 0.99441 D90 -1.07732 0.00010 -0.00083 -0.01220 -0.01303 -1.09035 D91 3.12082 0.00003 -0.00120 -0.01211 -0.01331 3.10751 D92 -1.08991 -0.00042 -0.00171 -0.01255 -0.01427 -1.10418 D93 3.10793 -0.00002 -0.00089 -0.01280 -0.01368 3.09425 D94 1.02289 -0.00009 -0.00126 -0.01270 -0.01396 1.00893 D95 -2.91838 -0.00016 -0.00184 0.00922 0.00738 -2.91100 D96 -0.78956 0.00026 -0.00135 0.00768 0.00633 -0.78323 D97 1.28834 0.00005 -0.00151 0.00836 0.00685 1.29519 D98 2.30642 0.00000 -0.00085 0.02388 0.02303 2.32945 D99 -1.93454 -0.00028 -0.00163 0.02490 0.02327 -1.91128 D100 0.17260 0.00035 0.00049 0.02324 0.02373 0.19633 D101 -0.82695 0.00004 0.00284 0.01740 0.02025 -0.80671 D102 1.21527 -0.00024 0.00206 0.01843 0.02048 1.23575 D103 -2.96077 0.00040 0.00417 0.01676 0.02094 -2.93982 D104 -3.07559 -0.00114 0.00103 -0.00655 -0.00543 -3.08102 D105 0.05655 -0.00133 -0.00842 0.00862 0.00011 0.05665 D106 -2.98647 0.00057 0.00536 -0.02056 -0.01520 -3.00167 D107 -0.91776 -0.00034 0.00394 -0.01979 -0.01585 -0.93361 D108 1.20102 0.00027 0.00431 -0.02005 -0.01574 1.18527 Item Value Threshold Converged? Maximum Force 0.003508 0.002500 NO RMS Force 0.000692 0.001667 YES Maximum Displacement 0.376919 0.010000 NO RMS Displacement 0.056755 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546921 0.000000 3 O 1.445401 2.480831 0.000000 4 C 1.538952 2.562985 2.350850 0.000000 5 C 2.542442 1.532551 2.878806 3.900730 0.000000 6 N 2.460516 1.456790 3.738725 3.106326 2.452580 7 C 2.429997 2.917701 1.416098 3.685588 2.511700 8 C 2.547096 3.905505 3.015888 1.536689 5.088709 9 O 2.427599 3.100068 2.619251 1.419173 4.332519 10 C 2.908568 2.513391 2.423246 4.226375 1.534338 11 O 3.764448 2.384405 4.170589 4.920849 1.422943 12 C 3.492278 2.487853 4.770475 3.634487 3.570620 13 C 3.705075 4.300399 2.338724 4.644344 3.889418 14 O 2.938665 3.506064 2.344332 4.318570 2.919801 15 C 3.904289 5.084049 4.330837 2.535238 6.401543 16 O 2.919478 4.184099 3.695961 2.393933 5.277127 17 C 4.766871 3.822460 6.117711 4.916109 4.666320 18 O 3.775262 2.846204 4.891522 3.574950 4.055508 19 O 4.123432 4.546265 2.776964 4.789049 4.291418 20 O 4.603625 5.327713 3.272118 5.544417 4.823538 21 O 4.906962 6.230390 5.215443 3.747645 7.448263 22 H 1.095401 2.177331 2.080585 2.166771 2.892082 23 H 2.168379 1.094701 2.828507 2.681558 2.156157 24 H 2.151211 2.656039 3.290507 1.094281 4.155186 25 H 2.827003 2.158509 3.256663 4.299446 1.102074 26 H 2.959553 2.113574 4.194693 3.816121 2.595637 27 H 2.764853 4.266145 2.687736 2.164591 5.214978 28 H 2.417724 3.198747 2.049970 1.924833 4.150541 29 H 3.903046 3.468819 3.354462 5.284968 2.171548 30 H 3.275768 2.775090 2.701056 4.308313 2.158257 31 H 4.475141 3.229850 4.704760 5.744702 1.949535 32 H 3.605885 4.385514 2.782241 4.820177 3.875009 33 H 4.194326 5.133604 4.906903 2.748758 6.568983 34 H 4.212654 5.319660 4.389059 2.804574 6.610353 35 H 3.844660 5.151565 4.466164 3.211098 6.222207 36 H 5.305913 4.555575 6.692902 5.151521 5.584833 37 H 5.497780 4.331434 6.758072 5.751943 4.945819 38 H 4.835530 4.020443 6.209319 5.167933 4.693910 39 H 5.046662 5.521534 3.657451 5.637989 5.219994 40 H 5.740706 6.987622 6.081775 4.467337 8.271926 6 7 8 9 10 6 N 0.000000 7 C 4.214963 0.000000 8 C 4.320768 4.341584 0.000000 9 O 3.923453 3.935738 2.433252 0.000000 10 C 3.799159 1.543785 5.271981 4.342459 0.000000 11 O 2.854273 3.786312 6.257717 5.184782 2.449642 12 C 1.374749 5.395509 4.899054 4.227581 4.871035 13 C 5.674418 1.541147 5.092010 4.549631 2.549216 14 O 4.493472 1.389664 4.703789 4.921872 2.387625 15 C 5.371194 5.716017 1.524722 2.892513 6.584548 16 O 4.232583 4.800784 1.424349 3.648742 5.714237 17 C 2.446848 6.658952 5.983325 5.651049 6.106362 18 O 2.282190 5.658050 4.940192 3.772548 5.116451 19 O 5.996667 2.399702 5.401811 4.293168 2.904445 20 O 6.627828 2.426758 5.736611 5.559593 3.525421 21 O 6.476277 6.510318 2.360433 4.221835 7.572049 22 H 2.633696 2.763087 2.642491 3.349695 3.410404 23 H 2.061270 3.387348 4.187727 2.718743 2.812801 24 H 2.687347 4.513875 2.151634 2.028770 4.804719 25 H 2.659312 2.743024 5.267715 5.001471 2.152545 26 H 1.009746 4.453095 4.832238 4.785568 4.048919 27 H 4.949216 3.925318 1.102212 2.731105 5.093924 28 H 4.298756 3.287845 2.746112 0.973729 3.830651 29 H 4.608335 2.158380 6.252411 5.426095 1.096802 30 H 4.137289 2.179131 5.479346 4.072429 1.093259 31 H 3.707489 4.041301 7.013233 6.010640 2.623050 32 H 5.393320 1.919159 4.952153 5.366055 3.151702 33 H 5.153017 6.291786 2.156122 3.183296 6.971916 34 H 5.801855 5.787151 2.164800 2.591553 6.616697 35 H 5.182599 5.563159 1.922411 4.323433 6.587291 36 H 3.232720 7.398658 6.091261 5.856184 6.962628 37 H 3.082373 7.164708 6.931582 6.339045 6.395763 38 H 2.568636 6.646991 6.073985 6.108617 6.186960 39 H 6.971119 3.239881 6.119407 5.070914 3.778420 40 H 7.164195 7.408839 3.208928 4.800717 8.423382 11 12 13 14 15 11 O 0.000000 12 C 3.568927 0.000000 13 C 4.990334 6.771096 0.000000 14 O 4.239284 5.819270 2.386035 0.000000 15 C 7.453667 5.628898 6.304358 6.191905 0.000000 16 O 6.461090 4.894919 5.764860 4.774785 2.410021 17 C 4.485783 1.522147 8.106933 6.872700 6.639258 18 O 3.985498 1.222702 6.870745 6.331650 5.436159 19 O 5.172105 6.900555 1.336946 3.573796 6.404685 20 O 5.954973 7.800814 1.214684 2.670596 6.954386 21 O 8.600973 6.829860 6.988460 6.779885 1.432131 22 H 4.178505 3.808744 4.109301 2.722161 4.114430 23 H 2.572476 2.527390 4.532161 4.276031 5.138579 24 H 4.965441 2.877647 5.608823 5.065561 2.783168 25 H 2.078336 3.937353 4.198278 2.585275 6.680282 26 H 2.980578 2.045993 5.980088 4.430720 5.982149 27 H 6.488493 5.693516 4.407776 4.281955 2.143789 28 H 5.096742 4.813480 3.678041 4.389923 3.409370 29 H 2.756561 5.706996 2.818380 2.586616 7.608561 30 H 2.671512 4.978332 2.748483 3.329947 6.630253 31 H 0.970462 4.474174 5.127920 4.344169 8.274380 32 H 5.181449 6.707404 2.279387 0.978409 6.394444 33 H 7.484930 5.170449 7.045756 6.763570 1.100591 34 H 7.608710 6.000248 6.173463 6.468897 1.096684 35 H 7.427087 5.784171 6.391357 5.471582 2.412679 36 H 5.480882 2.143799 8.809152 7.652085 6.511883 37 H 4.441301 2.136419 8.589695 7.426268 7.598946 38 H 4.643060 2.204096 8.156204 6.635838 6.862317 39 H 6.058769 7.869200 1.880224 4.260178 7.040202 40 H 9.367873 7.373784 7.855852 7.729536 1.962536 16 17 18 19 20 16 O 0.000000 17 C 5.689383 0.000000 18 O 5.242531 2.404837 0.000000 19 O 6.324933 8.336841 6.769191 0.000000 20 O 6.284956 9.074553 7.983239 2.256012 0.000000 21 O 2.722910 7.716052 6.759425 7.228981 7.433446 22 H 2.468626 4.828223 4.362678 4.802179 4.792370 23 H 4.743801 4.011409 2.395612 4.450951 5.673308 24 H 2.608058 4.048334 2.809216 5.729863 6.543222 25 H 5.179206 4.784143 4.672812 4.884293 4.923275 26 H 4.477625 2.537709 3.153502 6.481104 6.818719 27 H 2.080319 6.856307 5.735607 4.774386 4.914285 28 H 3.989839 6.280531 4.441393 3.358021 4.686196 29 H 6.602901 6.822379 6.034980 3.292656 3.533346 30 H 6.145057 6.324065 4.965089 2.562854 3.869725 31 H 7.172410 5.258080 4.939000 5.381080 5.978970 32 H 5.046530 7.772727 7.178816 3.598226 2.119116 33 H 2.681848 6.035236 4.940084 7.117696 7.783518 34 H 3.360366 7.146059 5.610042 6.058246 6.871387 35 H 0.972722 6.496214 6.097523 6.964621 6.796320 36 H 5.786622 1.092275 2.653766 8.988315 9.786155 37 H 6.717444 1.095531 2.786870 8.750608 9.590375 38 H 5.544830 1.094912 3.306372 8.555942 9.023856 39 H 7.075673 9.310729 7.705456 0.975502 2.319757 40 H 3.564763 8.201316 7.212960 8.008638 8.320013 21 22 23 24 25 21 O 0.000000 22 H 4.875084 0.000000 23 H 6.421529 3.064052 0.000000 24 H 4.041937 2.610158 2.717707 0.000000 25 H 7.581229 2.743180 3.058547 4.535007 0.000000 26 H 6.951526 2.779396 2.929960 3.451466 2.389223 27 H 2.611048 2.861094 4.569042 3.059995 5.377355 28 H 4.579850 3.371416 2.876696 2.795098 4.836004 29 H 8.530365 4.236055 3.815134 5.858461 2.465569 30 H 7.725484 4.033811 2.630776 4.877837 3.056732 31 H 9.371065 4.789724 3.484509 5.862468 2.305062 32 H 6.818539 3.350829 5.099433 5.668475 3.554917 33 H 2.093409 4.398615 5.138691 2.544655 6.859070 34 H 2.101975 4.653660 5.176341 3.186614 7.038482 35 H 2.185956 3.375788 5.682729 3.421898 6.088243 36 H 7.553827 5.376293 4.643422 4.151182 5.736912 37 H 8.731469 5.641642 4.395418 4.933800 5.127629 38 H 7.802285 4.653795 4.476028 4.381665 4.554727 39 H 7.769834 5.681305 5.406869 6.611837 5.772041 40 H 0.968580 5.759693 7.094648 4.630683 8.447076 26 27 28 29 30 26 H 0.000000 27 H 5.413426 0.000000 28 H 5.089748 2.655496 0.000000 29 H 4.685402 6.001316 4.867396 0.000000 30 H 4.594628 5.316884 3.523556 1.786148 0.000000 31 H 3.656867 7.151626 5.822683 2.520635 2.947469 32 H 5.341279 4.338261 4.744458 3.241138 3.983190 33 H 5.783995 3.056671 3.924980 8.024546 7.000337 34 H 6.524384 2.464480 3.031985 7.655509 6.495255 35 H 5.394701 2.378737 4.648814 7.452616 7.015520 36 H 3.434942 7.063293 6.604621 7.751100 7.120048 37 H 3.136404 7.761115 6.920563 7.017545 6.543023 38 H 2.235981 6.908552 6.672896 6.817351 6.584553 39 H 7.443567 5.389292 4.109180 3.996114 3.428596 40 H 7.677988 3.522773 5.235948 9.407064 8.513534 31 32 33 34 35 31 H 0.000000 32 H 5.243519 0.000000 33 H 8.362443 7.087396 0.000000 34 H 8.430663 6.642434 1.785497 0.000000 35 H 8.124473 5.611109 2.754440 3.434342 0.000000 36 H 6.294280 8.510392 5.758949 7.037327 6.497003 37 H 5.130734 8.366476 7.004409 8.026175 7.550840 38 H 5.308759 7.517621 6.318356 7.493182 6.322008 39 H 6.194180 4.104101 7.822018 6.620337 7.643207 40 H 10.171994 7.776104 2.300322 2.399686 2.993335 36 37 38 39 40 36 H 0.000000 37 H 1.767393 0.000000 38 H 1.783431 1.778171 0.000000 39 H 9.953980 9.717313 9.529330 0.000000 40 H 7.923646 9.212963 8.344676 8.523787 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142351 0.088955 -0.313022 2 6 0 0.219160 -1.407733 0.070366 3 8 0 -1.115750 0.683313 0.078267 4 6 0 1.195979 0.935418 0.423009 5 6 0 -1.042444 -2.159902 -0.367023 6 7 0 1.400509 -2.014573 -0.528296 7 6 0 -2.286123 0.022276 -0.367367 8 6 0 1.409808 2.297559 -0.255416 9 8 0 0.827714 1.103481 1.783225 10 6 0 -2.292964 -1.433695 0.145832 11 8 0 -0.951635 -3.483471 0.147452 12 6 0 2.467620 -2.462893 0.213472 13 6 0 -3.443725 0.839086 0.239192 14 8 0 -2.419522 0.011432 -1.750571 15 6 0 2.412553 3.158167 0.505264 16 8 0 1.891162 2.057280 -1.574254 17 6 0 3.476270 -3.309884 -0.549525 18 8 0 2.607937 -2.200395 1.399392 19 8 0 -3.450638 0.813650 1.575878 20 8 0 -4.258568 1.434284 -0.436994 21 8 0 2.577772 4.348700 -0.273410 22 1 0 0.272548 0.202021 -1.394765 23 1 0 0.331554 -1.494924 1.155786 24 1 0 2.144287 0.389437 0.414764 25 1 0 -1.081498 -2.182557 -1.468171 26 1 0 1.299572 -2.379729 -1.464276 27 1 0 0.449178 2.836659 -0.293247 28 1 0 -0.130588 1.275953 1.775502 29 1 0 -3.197227 -1.929391 -0.227756 30 1 0 -2.297527 -1.450206 1.238957 31 1 0 -1.725741 -3.975119 -0.170102 32 1 0 -2.973625 0.781312 -1.990443 33 1 0 3.365307 2.614668 0.595660 34 1 0 2.037089 3.379399 1.511644 35 1 0 2.212782 2.920258 -1.887331 36 1 0 4.484488 -2.960397 -0.316250 37 1 0 3.391601 -4.344442 -0.199226 38 1 0 3.331687 -3.296819 -1.634770 39 1 0 -4.238378 1.302753 1.878943 40 1 0 3.302239 4.862809 0.112578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3008402 0.2629302 0.1643843 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1946.1179449549 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34867527 A.U. after 13 cycles Convg = 0.4223D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003723304 RMS 0.000817759 Step number 18 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.34D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00236 0.00432 0.00468 0.00501 Eigenvalues --- 0.00527 0.00654 0.01059 0.01184 0.01339 Eigenvalues --- 0.01399 0.01412 0.01511 0.01658 0.02268 Eigenvalues --- 0.02320 0.02572 0.02778 0.03058 0.03663 Eigenvalues --- 0.04197 0.04305 0.04345 0.04365 0.04606 Eigenvalues --- 0.04810 0.04871 0.05069 0.05113 0.05214 Eigenvalues --- 0.05704 0.05851 0.05965 0.06137 0.06212 Eigenvalues --- 0.06944 0.07209 0.07377 0.07410 0.07649 Eigenvalues --- 0.07788 0.08058 0.08620 0.08868 0.10485 Eigenvalues --- 0.11112 0.11470 0.13455 0.14187 0.15028 Eigenvalues --- 0.15330 0.15632 0.15866 0.15990 0.16009 Eigenvalues --- 0.16016 0.16064 0.16117 0.16312 0.16445 Eigenvalues --- 0.16983 0.17347 0.17680 0.18310 0.19101 Eigenvalues --- 0.19623 0.19925 0.21076 0.21895 0.23270 Eigenvalues --- 0.24715 0.24921 0.25031 0.26119 0.26567 Eigenvalues --- 0.26943 0.27042 0.27391 0.28085 0.29828 Eigenvalues --- 0.31160 0.34060 0.34243 0.34293 0.34370 Eigenvalues --- 0.34398 0.34410 0.34512 0.34544 0.34565 Eigenvalues --- 0.34580 0.34673 0.34691 0.35846 0.36816 Eigenvalues --- 0.37794 0.39292 0.40181 0.41317 0.41393 Eigenvalues --- 0.41630 0.42115 0.45155 0.51270 0.51328 Eigenvalues --- 0.51391 0.51497 0.51656 0.61498 0.65348 Eigenvalues --- 0.72491 0.82273 0.93705 1.003211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.430 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.55994 -0.35649 -0.25680 -0.19582 0.24916 Cosine: 0.931 > 0.670 Length: 0.899 GDIIS step was calculated using 5 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.06179153 RMS(Int)= 0.00834468 Iteration 2 RMS(Cart)= 0.01101899 RMS(Int)= 0.00027342 Iteration 3 RMS(Cart)= 0.00025058 RMS(Int)= 0.00011209 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00011209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92326 -0.00016 0.00013 0.00126 0.00140 2.92466 R2 2.73141 0.00021 -0.00171 0.00121 -0.00056 2.73086 R3 2.90820 0.00073 0.00140 0.00060 0.00200 2.91020 R4 2.07001 -0.00018 -0.00017 -0.00163 -0.00179 2.06821 R5 2.89610 0.00022 -0.00231 0.00448 0.00212 2.89823 R6 2.75293 -0.00054 -0.00056 -0.00369 -0.00426 2.74868 R7 2.06869 -0.00021 -0.00074 -0.00033 -0.00107 2.06762 R8 2.67604 0.00040 -0.00615 0.01546 0.00936 2.68540 R9 2.90392 -0.00053 -0.00174 0.00027 -0.00148 2.90245 R10 2.68185 0.00125 0.00365 -0.00018 0.00347 2.68532 R11 2.06789 -0.00023 -0.00056 -0.00004 -0.00060 2.06730 R12 2.89948 -0.00052 -0.00278 0.00273 0.00002 2.89950 R13 2.68897 0.00007 0.00084 0.00017 0.00101 2.68998 R14 2.08262 0.00037 0.00048 0.00070 0.00118 2.08380 R15 2.59790 -0.00061 -0.00193 -0.00246 -0.00439 2.59351 R16 1.90814 0.00122 0.00194 -0.00101 0.00093 1.90908 R17 2.91733 -0.00299 -0.00325 -0.01600 -0.01926 2.89807 R18 2.91235 0.00028 -0.00217 -0.00036 -0.00253 2.90982 R19 2.62608 0.00318 0.00553 -0.00209 0.00343 2.62952 R20 2.88131 -0.00071 -0.00047 0.00067 0.00019 2.88150 R21 2.69163 -0.00008 -0.00089 -0.00039 -0.00127 2.69035 R22 2.08288 0.00033 0.00046 0.00029 0.00075 2.08363 R23 1.84008 -0.00034 -0.00014 -0.00069 -0.00083 1.83925 R24 2.07266 -0.00003 0.00021 -0.00016 0.00005 2.07270 R25 2.06596 -0.00029 0.00089 -0.00263 -0.00174 2.06422 R26 1.83391 -0.00030 -0.00044 -0.00019 -0.00063 1.83327 R27 2.87644 0.00012 -0.00081 -0.00206 -0.00287 2.87357 R28 2.31057 0.00008 -0.00009 0.00050 0.00040 2.31098 R29 2.52646 0.00288 -0.00234 0.00602 0.00368 2.53014 R30 2.29542 -0.00372 -0.00253 -0.00458 -0.00711 2.28831 R31 1.84893 -0.00207 -0.00239 -0.00341 -0.00580 1.84312 R32 2.70634 0.00060 0.00130 0.00055 0.00185 2.70819 R33 2.07982 0.00005 0.00011 0.00027 0.00038 2.08019 R34 2.07243 -0.00016 -0.00038 -0.00083 -0.00120 2.07123 R35 1.83818 0.00013 -0.00045 0.00127 0.00082 1.83899 R36 2.06410 0.00033 0.00085 0.00032 0.00117 2.06527 R37 2.07025 0.00004 0.00006 0.00027 0.00033 2.07059 R38 2.06908 -0.00003 -0.00014 -0.00007 -0.00021 2.06888 R39 1.84343 0.00077 0.00046 -0.00251 -0.00204 1.84139 R40 1.83035 -0.00040 -0.00073 -0.00017 -0.00090 1.82945 A1 1.95409 -0.00018 -0.00153 -0.00588 -0.00751 1.94658 A2 1.96020 0.00000 -0.00382 0.00428 0.00046 1.96066 A3 1.91635 -0.00004 0.00218 -0.00113 0.00108 1.91743 A4 1.81345 0.00034 -0.00191 0.00606 0.00417 1.81761 A5 1.90535 -0.00020 -0.00071 -0.00128 -0.00200 1.90336 A6 1.91151 0.00009 0.00583 -0.00186 0.00396 1.91546 A7 1.94255 -0.00034 -0.00082 0.00172 0.00079 1.94334 A8 1.91925 0.00017 -0.00222 0.00427 0.00206 1.92131 A9 1.90487 -0.00015 -0.00259 -0.00228 -0.00484 1.90004 A10 1.92392 0.00018 0.00013 0.00042 0.00062 1.92454 A11 1.90541 0.00029 0.00146 0.00003 0.00152 1.90693 A12 1.86609 -0.00015 0.00420 -0.00446 -0.00026 1.86583 A13 2.02889 0.00010 0.00068 -0.00639 -0.00565 2.02324 A14 1.95160 -0.00140 -0.00114 -0.00082 -0.00195 1.94965 A15 1.92397 0.00086 -0.00015 0.00517 0.00501 1.92898 A16 1.89155 0.00039 0.00422 -0.00077 0.00345 1.89500 A17 1.93294 0.00063 0.00381 -0.00346 0.00034 1.93328 A18 1.89479 0.00013 -0.00247 -0.00064 -0.00312 1.89166 A19 1.86626 -0.00059 -0.00442 0.00054 -0.00390 1.86236 A20 1.92116 0.00027 0.00052 0.00609 0.00667 1.92783 A21 1.87632 -0.00046 -0.00167 -0.00366 -0.00529 1.87103 A22 1.90120 -0.00013 -0.00228 -0.00125 -0.00362 1.89757 A23 1.95132 0.00013 0.00188 -0.00401 -0.00215 1.94917 A24 1.89106 -0.00004 -0.00131 0.00440 0.00312 1.89419 A25 1.92239 0.00024 0.00275 -0.00157 0.00118 1.92356 A26 2.14548 -0.00074 -0.00548 0.00204 -0.00359 2.14189 A27 2.03813 0.00022 0.00010 0.00145 0.00138 2.03950 A28 2.04858 0.00060 0.00331 0.00229 0.00543 2.05401 A29 1.91697 0.00053 0.00089 0.00544 0.00634 1.92330 A30 1.82299 -0.00161 -0.00010 -0.02646 -0.02724 1.79575 A31 1.97818 -0.00048 -0.01630 0.00837 -0.00825 1.96993 A32 1.94517 0.00368 0.01138 0.04684 0.05838 2.00355 A33 1.89980 -0.00060 0.00382 -0.01478 -0.01103 1.88877 A34 1.90052 -0.00140 0.00105 -0.01768 -0.01719 1.88333 A35 1.95151 0.00054 0.00386 -0.00441 -0.00055 1.95096 A36 1.88207 -0.00074 -0.00602 0.00253 -0.00350 1.87857 A37 1.90438 0.00014 0.00191 -0.00112 0.00078 1.90516 A38 1.91230 0.00029 0.00111 -0.00037 0.00072 1.91302 A39 1.89045 -0.00035 -0.00166 0.00176 0.00012 1.89057 A40 1.92332 0.00012 0.00086 0.00164 0.00250 1.92582 A41 1.84290 0.00005 0.00109 -0.00337 -0.00228 1.84061 A42 1.90885 0.00060 -0.00143 0.00718 0.00560 1.91445 A43 1.92217 0.00000 -0.00084 0.00679 0.00570 1.92787 A44 1.90759 0.00006 0.00016 -0.00196 -0.00175 1.90585 A45 1.89300 0.00042 0.00486 0.01305 0.01792 1.91093 A46 1.92479 -0.00084 -0.00335 -0.01699 -0.02037 1.90442 A47 1.90743 -0.00025 0.00059 -0.00801 -0.00734 1.90009 A48 1.87761 0.00037 0.00188 0.00094 0.00282 1.88042 A49 2.01016 -0.00056 -0.00200 0.00066 -0.00137 2.00879 A50 2.14409 0.00021 -0.00017 0.00071 0.00052 2.14461 A51 2.12893 0.00034 0.00220 -0.00135 0.00083 2.12975 A52 1.96850 0.00329 0.01602 0.00409 0.01975 1.98825 A53 2.14657 -0.00321 -0.01453 -0.00444 -0.01933 2.12724 A54 2.16811 -0.00007 -0.00127 0.00057 -0.00107 2.16704 A55 1.86737 0.00016 -0.00479 0.00406 -0.00073 1.86664 A56 1.84817 -0.00118 -0.00246 -0.00030 -0.00276 1.84540 A57 1.90875 -0.00026 -0.00281 0.00073 -0.00209 1.90667 A58 1.92466 0.00050 0.00362 -0.00012 0.00351 1.92817 A59 1.93404 0.00041 0.00043 -0.00008 0.00035 1.93438 A60 1.95061 0.00057 0.00068 -0.00058 0.00010 1.95071 A61 1.89718 -0.00006 0.00045 0.00035 0.00080 1.89798 A62 1.83391 -0.00013 -0.00097 -0.00037 -0.00135 1.83257 A63 1.90346 -0.00051 -0.00617 -0.00027 -0.00643 1.89703 A64 1.89018 0.00080 0.00627 0.00314 0.00941 1.89959 A65 1.98526 0.00009 0.00191 -0.00103 0.00087 1.98612 A66 1.88095 -0.00035 -0.00261 -0.00165 -0.00424 1.87671 A67 1.90684 0.00001 -0.00147 -0.00017 -0.00165 1.90519 A68 1.89441 -0.00005 0.00190 -0.00006 0.00182 1.89623 A69 1.88100 -0.00201 -0.00947 -0.00620 -0.01567 1.86533 A70 1.88689 0.00046 0.00346 0.00099 0.00445 1.89134 D1 0.84534 -0.00006 -0.00048 0.01092 0.01042 0.85576 D2 2.98249 0.00006 -0.00237 0.01558 0.01318 2.99566 D3 -1.25882 -0.00012 -0.00007 0.01130 0.01121 -1.24761 D4 2.87788 0.00024 -0.00647 0.01751 0.01104 2.88892 D5 -1.26815 0.00036 -0.00837 0.02217 0.01379 -1.25436 D6 0.77372 0.00019 -0.00607 0.01789 0.01183 0.78554 D7 -1.27400 0.00033 -0.00006 0.01726 0.01719 -1.25681 D8 0.86315 0.00045 -0.00196 0.02191 0.01995 0.88310 D9 2.90502 0.00028 0.00034 0.01763 0.01798 2.92300 D10 -0.92893 0.00046 -0.00028 -0.01634 -0.01666 -0.94559 D11 -3.04834 0.00035 0.00639 -0.02212 -0.01577 -3.06411 D12 1.19673 0.00016 0.00097 -0.02252 -0.02157 1.17516 D13 2.83587 -0.00015 0.01840 -0.00138 0.01705 2.85293 D14 -1.28900 0.00029 0.02239 -0.00266 0.01975 -1.26925 D15 0.74799 0.00028 0.01943 0.00042 0.01987 0.76786 D16 -1.33199 -0.00016 0.01324 -0.00236 0.01085 -1.32114 D17 0.82633 0.00028 0.01723 -0.00364 0.01355 0.83988 D18 2.86331 0.00028 0.01427 -0.00056 0.01367 2.87698 D19 0.70182 -0.00017 0.01405 -0.00152 0.01254 0.71436 D20 2.86014 0.00027 0.01803 -0.00281 0.01523 2.87537 D21 -1.38606 0.00027 0.01508 0.00027 0.01536 -1.37071 D22 -0.90542 0.00024 -0.00095 0.01090 0.00993 -0.89548 D23 -3.03469 0.00021 -0.00252 0.01444 0.01190 -3.02279 D24 1.16567 0.00026 -0.00358 0.01911 0.01549 1.18116 D25 -3.03987 0.00013 0.00234 0.00401 0.00634 -3.03353 D26 1.11404 0.00010 0.00077 0.00755 0.00832 1.12235 D27 -0.96878 0.00016 -0.00029 0.01222 0.01190 -0.95688 D28 1.19843 0.00004 -0.00375 0.00917 0.00540 1.20383 D29 -0.93085 0.00001 -0.00532 0.01270 0.00738 -0.92347 D30 -3.01366 0.00006 -0.00638 0.01737 0.01096 -3.00271 D31 1.96388 -0.00011 -0.00925 -0.01197 -0.02120 1.94268 D32 -1.52474 0.00027 -0.01687 0.00747 -0.00934 -1.53408 D33 -2.17118 -0.00030 -0.01170 -0.00664 -0.01839 -2.18957 D34 0.62339 0.00008 -0.01932 0.01281 -0.00653 0.61686 D35 -0.10206 0.00007 -0.00738 -0.00898 -0.01639 -0.11844 D36 2.69251 0.00044 -0.01500 0.01046 -0.00453 2.68798 D37 1.01658 -0.00070 0.00173 0.00688 0.00869 1.02527 D38 3.10451 0.00299 0.01580 0.04981 0.06506 -3.11361 D39 -1.11251 0.00003 0.00777 0.01616 0.02399 -1.08851 D40 3.10185 0.00036 0.00957 0.02465 0.03421 3.13605 D41 -1.07801 0.00056 0.00932 0.02315 0.03248 -1.04553 D42 1.01102 0.00036 0.00791 0.02596 0.03389 1.04491 D43 0.94859 -0.00021 0.00783 0.02106 0.02887 0.97747 D44 3.05192 -0.00000 0.00757 0.01957 0.02715 3.07907 D45 -1.14224 -0.00021 0.00617 0.02238 0.02855 -1.11368 D46 -1.09536 0.00007 0.01251 0.02277 0.03526 -1.06010 D47 1.00796 0.00027 0.01226 0.02128 0.03354 1.04150 D48 3.09700 0.00007 0.01085 0.02409 0.03494 3.13194 D49 -0.73056 0.00042 -0.00481 0.00414 -0.00066 -0.73122 D50 1.43854 -0.00032 -0.00367 0.00433 0.00065 1.43919 D51 -2.78323 -0.00016 -0.00720 0.00198 -0.00522 -2.78845 D52 0.99094 -0.00030 0.00076 -0.02300 -0.02237 0.96857 D53 3.06968 0.00058 0.00537 0.00153 0.00684 3.07652 D54 -1.11784 0.00032 0.00567 -0.00537 0.00022 -1.11762 D55 3.07511 -0.00062 0.00021 -0.02613 -0.02598 3.04913 D56 -1.12934 0.00027 0.00483 -0.00159 0.00323 -1.12611 D57 0.96632 0.00000 0.00512 -0.00850 -0.00338 0.96294 D58 -1.08635 -0.00027 0.00398 -0.02767 -0.02377 -1.11013 D59 0.99238 0.00062 0.00860 -0.00314 0.00544 0.99782 D60 3.08805 0.00035 0.00890 -0.01005 -0.00118 3.08687 D61 -3.08760 0.00022 0.00059 0.02054 0.02118 -3.06642 D62 1.08517 0.00011 -0.00010 0.01784 0.01770 1.10288 D63 -1.01838 -0.00009 -0.00160 0.01599 0.01438 -1.00400 D64 2.93785 0.00023 0.00614 0.00851 0.01465 2.95249 D65 -0.20923 0.00010 -0.00140 0.01360 0.01221 -0.19702 D66 0.14522 -0.00007 0.01438 -0.01089 0.00347 0.14869 D67 -3.00186 -0.00020 0.00683 -0.00579 0.00104 -3.00083 D68 -1.02588 0.00074 -0.00091 0.01492 0.01416 -1.01172 D69 -3.12258 0.00014 -0.00203 -0.00538 -0.00731 -3.12989 D70 1.07241 0.00068 -0.00373 0.00647 0.00294 1.07535 D71 -3.03754 0.00025 -0.00786 0.01663 0.00859 -3.02895 D72 1.14894 -0.00036 -0.00898 -0.00368 -0.01287 1.13607 D73 -0.93926 0.00018 -0.01069 0.00818 -0.00263 -0.94188 D74 1.14925 0.00009 -0.01828 0.01906 0.00061 1.14986 D75 -0.94745 -0.00052 -0.01940 -0.00124 -0.02085 -0.96831 D76 -3.03565 0.00002 -0.02111 0.01061 -0.01061 -3.04626 D77 -1.10859 -0.00087 -0.08379 -0.08798 -0.17143 -1.28001 D78 2.03687 -0.00167 -0.06239 -0.15083 -0.21278 1.82409 D79 0.96025 0.00068 -0.07713 -0.07332 -0.15065 0.80960 D80 -2.17748 -0.00012 -0.05572 -0.13616 -0.19200 -2.36949 D81 3.05622 0.00131 -0.06496 -0.07402 -0.13926 2.91696 D82 -0.08151 0.00051 -0.04356 -0.13686 -0.18061 -0.26212 D83 -1.64159 0.00158 0.08961 0.17739 0.26714 -1.37445 D84 2.50296 0.00167 0.09713 0.17549 0.27248 2.77544 D85 0.37916 -0.00160 0.08041 0.13816 0.21858 0.59773 D86 3.08001 -0.00059 -0.01908 -0.03091 -0.04999 3.03002 D87 0.99525 -0.00028 -0.01672 -0.03103 -0.04776 0.94749 D88 -1.09007 -0.00035 -0.01774 -0.03185 -0.04959 -1.13966 D89 0.99441 -0.00020 -0.01473 -0.03103 -0.04575 0.94866 D90 -1.09035 0.00011 -0.01237 -0.03115 -0.04351 -1.13387 D91 3.10751 0.00004 -0.01339 -0.03196 -0.04535 3.06217 D92 -1.10418 -0.00031 -0.01542 -0.03387 -0.04928 -1.15346 D93 3.09425 0.00000 -0.01306 -0.03399 -0.04705 3.04719 D94 1.00893 -0.00007 -0.01409 -0.03480 -0.04889 0.96004 D95 -2.91100 -0.00009 -0.01029 0.05185 0.04156 -2.86944 D96 -0.78323 0.00028 -0.00865 0.04781 0.03916 -0.74407 D97 1.29519 0.00011 -0.00947 0.05075 0.04129 1.33648 D98 2.32945 -0.00004 0.00346 0.01621 0.01967 2.34912 D99 -1.91128 -0.00029 0.00046 0.01584 0.01629 -1.89499 D100 0.19633 0.00027 0.00858 0.01733 0.02592 0.22225 D101 -0.80671 0.00009 0.01092 0.01115 0.02208 -0.78463 D102 1.23575 -0.00017 0.00792 0.01079 0.01870 1.25445 D103 -2.93982 0.00039 0.01604 0.01228 0.02833 -2.91150 D104 -3.08102 -0.00199 -0.00253 -0.08463 -0.08728 3.11488 D105 0.05665 -0.00118 -0.02412 -0.02089 -0.04489 0.01176 D106 -3.00167 0.00053 0.00945 0.00783 0.01728 -2.98440 D107 -0.93361 -0.00025 0.00487 0.00848 0.01335 -0.92026 D108 1.18527 0.00034 0.00621 0.00848 0.01469 1.19996 Item Value Threshold Converged? Maximum Force 0.003723 0.002500 NO RMS Force 0.000818 0.001667 YES Maximum Displacement 0.342244 0.010000 NO RMS Displacement 0.066325 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547661 0.000000 3 O 1.445107 2.474916 0.000000 4 C 1.540011 2.564876 2.355295 0.000000 5 C 2.544668 1.533675 2.877400 3.905445 0.000000 6 N 2.461081 1.454537 3.735026 3.100622 2.452217 7 C 2.429652 2.914111 1.421051 3.692627 2.508340 8 C 2.545642 3.907947 3.011488 1.535908 5.089706 9 O 2.434189 3.096233 2.638745 1.421010 4.341241 10 C 2.913364 2.520172 2.424069 4.241986 1.534349 11 O 3.762964 2.381124 4.160340 4.919324 1.423476 12 C 3.479491 2.481407 4.751758 3.608443 3.573576 13 C 3.685728 4.308106 2.316587 4.628359 3.914626 14 O 2.917846 3.486822 2.343606 4.301909 2.907176 15 C 3.903830 5.083044 4.345420 2.534202 6.404203 16 O 2.894201 4.176821 3.656181 2.389708 5.253576 17 C 4.753501 3.816330 6.101812 4.882846 4.672855 18 O 3.755638 2.837951 4.860740 3.542468 4.057092 19 O 4.219630 4.629708 2.864067 4.930610 4.326953 20 O 4.476130 5.283515 3.149899 5.380956 4.859614 21 O 4.901632 6.222259 5.235687 3.743583 7.443790 22 H 1.094452 2.178068 2.078178 2.169894 2.886331 23 H 2.165039 1.094136 2.812214 2.683176 2.157838 24 H 2.154470 2.668863 3.296771 1.093966 4.167087 25 H 2.834096 2.157269 3.272071 4.303868 1.102700 26 H 2.965461 2.112781 4.199871 3.813984 2.594418 27 H 2.779132 4.276554 2.692725 2.164779 5.229610 28 H 2.424014 3.189469 2.072739 1.924547 4.156806 29 H 3.912407 3.476907 3.364272 5.302611 2.175716 30 H 3.275787 2.780955 2.684887 4.323662 2.156302 31 H 4.478023 3.228064 4.706707 5.748092 1.951663 32 H 3.424580 4.273558 2.659431 4.615671 3.851738 33 H 4.168263 5.104023 4.897055 2.724601 6.541592 34 H 4.241619 5.350361 4.433539 2.829450 6.648998 35 H 3.830149 5.146084 4.447585 3.203080 6.207952 36 H 5.288738 4.546174 6.670332 5.110278 5.588122 37 H 5.491305 4.331458 6.749306 5.728912 4.957734 38 H 4.823318 4.019256 6.200100 5.130131 4.710430 39 H 5.084312 5.589313 3.678137 5.699445 5.278676 40 H 5.734085 6.976201 6.108104 4.463286 8.265601 6 7 8 9 10 6 N 0.000000 7 C 4.212172 0.000000 8 C 4.327520 4.336094 0.000000 9 O 3.902051 3.964862 2.434365 0.000000 10 C 3.801724 1.533591 5.272752 4.377607 0.000000 11 O 2.854175 3.778734 6.255949 5.176486 2.448302 12 C 1.372428 5.385379 4.887581 4.174809 4.876207 13 C 5.676074 1.539809 5.035086 4.576453 2.589123 14 O 4.473650 1.391481 4.677788 4.932276 2.371168 15 C 5.356838 5.730762 1.524824 2.907868 6.603671 16 O 4.248822 4.747609 1.423674 3.648401 5.674734 17 C 2.442566 6.652664 5.966584 5.591099 6.113482 18 O 2.280625 5.640197 4.918645 3.703269 5.121601 19 O 6.077522 2.415647 5.514293 4.485798 2.918112 20 O 6.568330 2.409765 5.487057 5.455381 3.607410 21 O 6.450095 6.527419 2.358821 4.246657 7.587496 22 H 2.644212 2.749278 2.648798 3.357926 3.396677 23 H 2.058719 3.379151 4.186608 2.706896 2.824346 24 H 2.686221 4.522476 2.148403 2.027247 4.828557 25 H 2.651399 2.757341 5.273238 5.013402 2.155343 26 H 1.010239 4.455628 4.844868 4.771587 4.048530 27 H 4.969015 3.934465 1.102610 2.719643 5.101603 28 H 4.277708 3.322797 2.745864 0.973290 3.863467 29 H 4.612643 2.162695 6.257011 5.463192 1.096827 30 H 4.141239 2.154590 5.476371 4.105977 1.092339 31 H 3.699957 4.046393 7.014912 6.015336 2.631266 32 H 5.257406 1.918036 4.694234 5.231387 3.189938 33 H 5.107960 6.280710 2.154827 3.170019 6.964129 34 H 5.813518 5.837236 2.166952 2.638248 6.676485 35 H 5.190451 5.533712 1.921188 4.321278 6.563585 36 H 3.231133 7.387206 6.070048 5.779501 6.965078 37 H 3.078266 7.165539 6.921457 6.290781 6.411443 38 H 2.567806 6.648841 6.050385 6.052201 6.201127 39 H 7.033496 3.243390 6.123651 5.191792 3.836999 40 H 7.125467 7.432921 3.208049 4.832383 8.445620 11 12 13 14 15 11 O 0.000000 12 C 3.577247 0.000000 13 C 5.024539 6.768481 0.000000 14 O 4.232153 5.794346 2.371670 0.000000 15 C 7.450185 5.590287 6.282588 6.177991 0.000000 16 O 6.448144 4.913130 5.651031 4.688515 2.410176 17 C 4.502867 1.520630 8.105507 6.851901 6.581533 18 O 3.991357 1.222916 6.864027 6.300960 5.394609 19 O 5.191803 6.988430 1.338893 3.565575 6.572531 20 O 6.032922 7.731778 1.210919 2.641613 6.729654 21 O 8.591149 6.779891 6.963713 6.763941 1.433111 22 H 4.176525 3.809624 4.063012 2.681843 4.112290 23 H 2.565870 2.520221 4.546149 4.256607 5.141306 24 H 4.976165 2.859668 5.601653 5.043012 2.762654 25 H 2.080110 3.932083 4.227134 2.588372 6.679830 26 H 2.981447 2.047568 5.984010 4.416623 5.968527 27 H 6.494495 5.686687 4.345026 4.290437 2.144262 28 H 5.081938 4.761506 3.712517 4.414069 3.431245 29 H 2.758149 5.714744 2.878195 2.591755 7.630501 30 H 2.666210 4.986164 2.785401 3.307563 6.652943 31 H 0.970127 4.475605 5.184454 4.349278 8.276117 32 H 5.192018 6.560342 2.318785 0.975338 6.156289 33 H 7.451226 5.103066 7.008692 6.721776 1.100790 34 H 7.639180 5.982404 6.192944 6.490825 1.096048 35 H 7.418402 5.784740 6.295984 5.413596 2.396674 36 H 5.492139 2.138206 8.795529 7.628089 6.441827 37 H 4.464705 2.142170 8.606655 7.412399 7.552144 38 H 4.676246 2.203260 8.157102 6.622239 6.791077 39 H 6.130584 7.940906 1.870719 4.234549 7.099355 40 H 9.354890 7.308654 7.848138 7.715196 1.966046 16 17 18 19 20 16 O 0.000000 17 C 5.709195 0.000000 18 O 5.257164 2.404193 0.000000 19 O 6.374235 8.419245 6.864924 0.000000 20 O 5.971950 9.008583 7.905953 2.253841 0.000000 21 O 2.695001 7.641501 6.710890 7.396208 7.185466 22 H 2.441928 4.829731 4.356802 4.863931 4.626351 23 H 4.742026 4.004033 2.386199 4.549004 5.640756 24 H 2.615828 4.013023 2.797225 5.879515 6.393350 25 H 5.152618 4.781326 4.667521 4.915351 4.962316 26 H 4.494592 2.538489 3.154805 6.547356 6.771902 27 H 2.081809 6.851891 5.705779 4.865835 4.650493 28 H 3.979622 6.226270 4.368652 3.551851 4.600362 29 H 6.563290 6.834150 6.041940 3.259757 3.701009 30 H 6.109899 6.333902 4.973672 2.584052 3.950467 31 H 7.152883 5.265363 4.942470 5.391042 6.113238 32 H 4.700847 7.625451 7.028050 3.641611 2.148256 33 H 2.700781 5.945497 4.875999 7.269403 7.556042 34 H 3.360257 7.106347 5.585683 6.272868 6.691902 35 H 0.973154 6.494175 6.092624 7.033894 6.487062 36 H 5.818456 1.092895 2.641007 9.073287 9.689590 37 H 6.737626 1.095708 2.801186 8.836597 9.565055 38 H 5.549549 1.094802 3.304174 8.634588 8.959136 39 H 7.018281 9.378877 7.785827 0.974422 2.302817 40 H 3.537854 8.101718 7.154884 8.202618 8.088516 21 22 23 24 25 21 O 0.000000 22 H 4.862235 0.000000 23 H 6.420130 3.062678 0.000000 24 H 4.009267 2.609918 2.741714 0.000000 25 H 7.571413 2.741469 3.057784 4.536058 0.000000 26 H 6.923362 2.795458 2.927981 3.445795 2.378985 27 H 2.633579 2.896668 4.561562 3.058595 5.410782 28 H 4.619345 3.382275 2.849330 2.793209 4.854067 29 H 8.549528 4.227929 3.825311 5.881884 2.475625 30 H 7.746811 4.018756 2.643805 4.909408 3.057216 31 H 9.366067 4.786340 3.483499 5.872771 2.303916 32 H 6.566101 3.115596 5.001547 5.456559 3.541746 33 H 2.094658 4.373678 5.116527 2.497765 6.824807 34 H 2.102410 4.676516 5.210219 3.194658 7.073957 35 H 2.139062 3.364849 5.678928 3.409212 6.073896 36 H 7.468214 5.379601 4.628726 4.107422 5.734746 37 H 8.666970 5.645453 4.397523 4.912281 5.126058 38 H 7.709094 4.654465 4.473733 4.332829 4.562078 39 H 7.818536 5.679573 5.497823 6.691795 5.817887 40 H 0.968104 5.741009 7.094582 4.592137 8.430402 26 27 28 29 30 26 H 0.000000 27 H 5.448876 0.000000 28 H 5.079981 2.644221 0.000000 29 H 4.687422 6.017465 4.904876 0.000000 30 H 4.595370 5.306744 3.544873 1.780761 0.000000 31 H 3.645595 7.166598 5.825433 2.532681 2.954641 32 H 5.218590 4.121474 4.649411 3.372620 4.009809 33 H 5.737393 3.055083 3.918084 8.017880 6.999907 34 H 6.537013 2.449798 3.083301 7.718493 6.558784 35 H 5.406213 2.395792 4.646832 7.430876 6.992864 36 H 3.443110 7.050304 6.534508 7.758679 7.122911 37 H 3.129802 7.761535 6.875791 7.036546 6.564262 38 H 2.243672 6.908478 6.627187 6.839396 6.600749 39 H 7.495197 5.358852 4.226462 4.042151 3.512926 40 H 7.633092 3.544156 5.285242 9.432471 8.546642 31 32 33 34 35 31 H 0.000000 32 H 5.308899 0.000000 33 H 8.330954 6.824417 0.000000 34 H 8.470431 6.459894 1.785655 0.000000 35 H 8.112363 5.289577 2.757559 3.413019 0.000000 36 H 6.297808 8.338822 5.659378 6.976539 6.501937 37 H 5.142513 8.252657 6.925277 8.000632 7.550596 38 H 5.332000 7.372574 6.211335 7.443184 6.305633 39 H 6.275845 4.130817 7.877435 6.727220 7.596042 40 H 10.164022 7.529358 2.300653 2.408689 2.943906 36 37 38 39 40 36 H 0.000000 37 H 1.765298 0.000000 38 H 1.782804 1.779389 0.000000 39 H 10.013563 9.806665 9.589607 0.000000 40 H 7.808553 9.124908 8.221605 8.603351 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129268 0.083816 -0.299020 2 6 0 0.255241 -1.415441 0.063769 3 8 0 -1.143796 0.625368 0.118547 4 6 0 1.166983 0.952931 0.435433 5 6 0 -0.982622 -2.203575 -0.381984 6 7 0 1.453944 -1.976336 -0.539712 7 6 0 -2.295298 -0.066456 -0.344926 8 6 0 1.311632 2.336657 -0.215254 9 8 0 0.830410 1.075455 1.810561 10 6 0 -2.261752 -1.525498 0.126214 11 8 0 -0.848094 -3.524429 0.131366 12 6 0 2.539142 -2.376074 0.199282 13 6 0 -3.453177 0.770922 0.228770 14 8 0 -2.408539 -0.059630 -1.731774 15 6 0 2.333121 3.201468 0.515329 16 8 0 1.729265 2.138519 -1.561795 17 6 0 3.585778 -3.168219 -0.568424 18 8 0 2.667651 -2.111834 1.386374 19 8 0 -3.625218 0.626893 1.548729 20 8 0 -4.108068 1.516714 -0.464942 21 8 0 2.476655 4.386756 -0.277323 22 1 0 0.235960 0.214948 -1.380336 23 1 0 0.371334 -1.508573 1.147735 24 1 0 2.136785 0.448525 0.392790 25 1 0 -1.011122 -2.224245 -1.484122 26 1 0 1.365013 -2.340501 -1.477826 27 1 0 0.337720 2.852897 -0.188043 28 1 0 -0.133142 1.211304 1.830711 29 1 0 -3.148833 -2.051213 -0.247606 30 1 0 -2.271220 -1.549067 1.218258 31 1 0 -1.592557 -4.048837 -0.203175 32 1 0 -2.761322 0.813996 -1.983976 33 1 0 3.287640 2.657258 0.582171 34 1 0 1.986329 3.430291 1.529575 35 1 0 2.049748 3.008771 -1.856720 36 1 0 4.575220 -2.780458 -0.313344 37 1 0 3.547156 -4.213781 -0.243023 38 1 0 3.455904 -3.134765 -1.654980 39 1 0 -4.359519 1.214356 1.804048 40 1 0 3.219273 4.899765 0.072771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3014183 0.2646084 0.1650355 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1947.9746437606 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34960516 A.U. after 13 cycles Convg = 0.4493D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002744232 RMS 0.000494527 Step number 19 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.01D-01 RLast= 6.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00240 0.00435 0.00470 0.00495 Eigenvalues --- 0.00515 0.00659 0.01052 0.01188 0.01337 Eigenvalues --- 0.01382 0.01417 0.01511 0.01665 0.02266 Eigenvalues --- 0.02293 0.02594 0.02744 0.03047 0.03484 Eigenvalues --- 0.04184 0.04305 0.04307 0.04371 0.04627 Eigenvalues --- 0.04810 0.04869 0.05081 0.05123 0.05190 Eigenvalues --- 0.05672 0.05832 0.05876 0.06149 0.06176 Eigenvalues --- 0.06949 0.07201 0.07370 0.07408 0.07715 Eigenvalues --- 0.07769 0.08043 0.08287 0.08922 0.11080 Eigenvalues --- 0.11178 0.11469 0.13461 0.14231 0.15075 Eigenvalues --- 0.15360 0.15646 0.15860 0.15989 0.16009 Eigenvalues --- 0.16017 0.16081 0.16115 0.16318 0.16459 Eigenvalues --- 0.16986 0.17421 0.17717 0.18427 0.19095 Eigenvalues --- 0.19542 0.19944 0.21100 0.21892 0.23198 Eigenvalues --- 0.24623 0.24941 0.25029 0.26161 0.26566 Eigenvalues --- 0.26972 0.27033 0.27794 0.28645 0.29887 Eigenvalues --- 0.31134 0.34060 0.34243 0.34317 0.34392 Eigenvalues --- 0.34400 0.34418 0.34504 0.34544 0.34566 Eigenvalues --- 0.34582 0.34673 0.34691 0.35782 0.36871 Eigenvalues --- 0.37809 0.39278 0.39789 0.41317 0.41396 Eigenvalues --- 0.41644 0.42136 0.45226 0.51269 0.51326 Eigenvalues --- 0.51392 0.51496 0.51690 0.61368 0.65304 Eigenvalues --- 0.72293 0.82105 0.93849 1.010151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.88180 0.11820 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01307813 RMS(Int)= 0.00019211 Iteration 2 RMS(Cart)= 0.00021003 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92466 0.00002 -0.00017 -0.00044 -0.00061 2.92405 R2 2.73086 0.00062 0.00007 0.00191 0.00198 2.73284 R3 2.91020 -0.00073 -0.00024 -0.00184 -0.00207 2.90813 R4 2.06821 0.00006 0.00021 -0.00034 -0.00013 2.06808 R5 2.89823 0.00003 -0.00025 0.00001 -0.00024 2.89798 R6 2.74868 0.00105 0.00050 0.00166 0.00216 2.75084 R7 2.06762 0.00018 0.00013 0.00013 0.00026 2.06787 R8 2.68540 0.00022 -0.00111 -0.00010 -0.00121 2.68419 R9 2.90245 0.00003 0.00017 0.00007 0.00025 2.90270 R10 2.68532 0.00007 -0.00041 0.00069 0.00028 2.68560 R11 2.06730 -0.00017 0.00007 -0.00059 -0.00052 2.06678 R12 2.89950 -0.00033 -0.00000 -0.00141 -0.00141 2.89809 R13 2.68998 -0.00020 -0.00012 -0.00058 -0.00070 2.68928 R14 2.08380 -0.00015 -0.00014 -0.00004 -0.00018 2.08362 R15 2.59351 0.00134 0.00052 0.00163 0.00215 2.59566 R16 1.90908 0.00070 -0.00011 0.00160 0.00149 1.91057 R17 2.89807 -0.00156 0.00228 -0.00798 -0.00570 2.89237 R18 2.90982 0.00251 0.00030 0.00620 0.00650 2.91632 R19 2.62952 0.00274 -0.00041 0.00914 0.00873 2.63825 R20 2.88150 -0.00001 -0.00002 -0.00000 -0.00003 2.88148 R21 2.69035 0.00005 0.00015 -0.00015 0.00000 2.69036 R22 2.08363 0.00015 -0.00009 0.00055 0.00046 2.08409 R23 1.83925 -0.00002 0.00010 -0.00015 -0.00005 1.83920 R24 2.07270 -0.00032 -0.00001 -0.00080 -0.00080 2.07190 R25 2.06422 0.00075 0.00021 0.00206 0.00226 2.06649 R26 1.83327 0.00001 0.00008 -0.00016 -0.00008 1.83319 R27 2.87357 0.00097 0.00034 0.00238 0.00272 2.87629 R28 2.31098 0.00002 -0.00005 -0.00034 -0.00039 2.31058 R29 2.53014 0.00226 -0.00043 0.00441 0.00398 2.53412 R30 2.28831 0.00177 0.00084 -0.00015 0.00069 2.28900 R31 1.84312 0.00025 0.00069 -0.00099 -0.00030 1.84282 R32 2.70819 -0.00003 -0.00022 0.00035 0.00013 2.70832 R33 2.08019 -0.00008 -0.00004 -0.00017 -0.00021 2.07998 R34 2.07123 0.00015 0.00014 0.00009 0.00024 2.07147 R35 1.83899 0.00009 -0.00010 0.00038 0.00028 1.83927 R36 2.06527 0.00005 -0.00014 0.00054 0.00040 2.06567 R37 2.07059 -0.00007 -0.00004 -0.00016 -0.00020 2.07039 R38 2.06888 0.00003 0.00002 -0.00016 -0.00014 2.06874 R39 1.84139 0.00215 0.00024 0.00331 0.00355 1.84494 R40 1.82945 -0.00001 0.00011 -0.00025 -0.00014 1.82931 A1 1.94658 -0.00005 0.00089 -0.00141 -0.00052 1.94606 A2 1.96066 0.00058 -0.00005 0.00368 0.00362 1.96428 A3 1.91743 -0.00012 -0.00013 -0.00026 -0.00039 1.91704 A4 1.81761 -0.00033 -0.00049 -0.00066 -0.00116 1.81645 A5 1.90336 0.00016 0.00024 -0.00019 0.00004 1.90340 A6 1.91546 -0.00025 -0.00047 -0.00126 -0.00173 1.91373 A7 1.94334 -0.00032 -0.00009 -0.00316 -0.00324 1.94010 A8 1.92131 0.00028 -0.00024 0.00218 0.00193 1.92324 A9 1.90004 0.00011 0.00057 0.00135 0.00191 1.90195 A10 1.92454 -0.00005 -0.00007 -0.00084 -0.00091 1.92363 A11 1.90693 0.00006 -0.00018 0.00078 0.00059 1.90752 A12 1.86583 -0.00006 0.00003 -0.00016 -0.00013 1.86571 A13 2.02324 -0.00025 0.00067 -0.00008 0.00058 2.02382 A14 1.94965 -0.00033 0.00023 -0.00244 -0.00221 1.94744 A15 1.92898 0.00017 -0.00059 0.00105 0.00046 1.92944 A16 1.89500 -0.00005 -0.00041 -0.00042 -0.00083 1.89417 A17 1.93328 0.00009 -0.00004 0.00145 0.00141 1.93469 A18 1.89166 0.00019 0.00037 0.00021 0.00057 1.89224 A19 1.86236 -0.00006 0.00046 0.00022 0.00069 1.86305 A20 1.92783 0.00012 -0.00079 0.00085 0.00006 1.92789 A21 1.87103 0.00005 0.00063 -0.00007 0.00055 1.87158 A22 1.89757 -0.00007 0.00043 -0.00114 -0.00071 1.89686 A23 1.94917 -0.00014 0.00025 -0.00048 -0.00022 1.94895 A24 1.89419 -0.00005 -0.00037 -0.00067 -0.00104 1.89314 A25 1.92356 0.00010 -0.00014 0.00152 0.00138 1.92494 A26 2.14189 0.00041 0.00042 0.00054 0.00095 2.14284 A27 2.03950 -0.00002 -0.00016 0.00155 0.00138 2.04088 A28 2.05401 -0.00030 -0.00064 0.00105 0.00039 2.05440 A29 1.92330 0.00012 -0.00075 -0.00077 -0.00153 1.92177 A30 1.79575 -0.00043 0.00322 -0.00582 -0.00253 1.79322 A31 1.96993 -0.00029 0.00098 -0.00676 -0.00574 1.96419 A32 2.00355 -0.00045 -0.00690 0.00470 -0.00224 2.00131 A33 1.88877 -0.00026 0.00130 0.00110 0.00238 1.89114 A34 1.88333 0.00131 0.00203 0.00723 0.00929 1.89262 A35 1.95096 -0.00014 0.00007 0.00017 0.00023 1.95119 A36 1.87857 0.00022 0.00041 0.00049 0.00090 1.87948 A37 1.90516 -0.00004 -0.00009 0.00009 -0.00000 1.90515 A38 1.91302 -0.00004 -0.00009 0.00006 -0.00002 1.91300 A39 1.89057 0.00007 -0.00001 -0.00030 -0.00031 1.89025 A40 1.92582 -0.00007 -0.00030 -0.00052 -0.00082 1.92500 A41 1.84061 0.00046 0.00027 0.00215 0.00242 1.84303 A42 1.91445 0.00031 -0.00066 0.00488 0.00424 1.91869 A43 1.92787 0.00002 -0.00067 0.00069 0.00004 1.92791 A44 1.90585 -0.00021 0.00021 -0.00045 -0.00027 1.90558 A45 1.91093 -0.00027 -0.00212 0.00089 -0.00123 1.90969 A46 1.90442 0.00034 0.00241 0.00041 0.00281 1.90723 A47 1.90009 -0.00018 0.00087 -0.00650 -0.00565 1.89444 A48 1.88042 0.00002 -0.00033 0.00124 0.00091 1.88133 A49 2.00879 -0.00012 0.00016 -0.00123 -0.00107 2.00772 A50 2.14461 0.00008 -0.00006 0.00040 0.00034 2.14495 A51 2.12975 0.00005 -0.00010 0.00082 0.00072 2.13048 A52 1.98825 -0.00147 -0.00233 0.00027 -0.00205 1.98620 A53 2.12724 0.00216 0.00229 0.00284 0.00514 2.13238 A54 2.16704 -0.00068 0.00013 -0.00292 -0.00278 2.16426 A55 1.86664 -0.00076 0.00009 -0.00400 -0.00391 1.86273 A56 1.84540 -0.00026 0.00033 -0.00164 -0.00132 1.84409 A57 1.90667 0.00018 0.00025 0.00066 0.00091 1.90758 A58 1.92817 -0.00008 -0.00041 0.00021 -0.00021 1.92796 A59 1.93438 0.00004 -0.00004 -0.00010 -0.00014 1.93424 A60 1.95071 0.00018 -0.00001 0.00107 0.00106 1.95177 A61 1.89798 -0.00006 -0.00009 -0.00020 -0.00030 1.89769 A62 1.83257 -0.00002 0.00016 -0.00052 -0.00036 1.83221 A63 1.89703 0.00017 0.00076 -0.00001 0.00075 1.89778 A64 1.89959 -0.00009 -0.00111 0.00089 -0.00022 1.89936 A65 1.98612 -0.00007 -0.00010 -0.00060 -0.00070 1.98542 A66 1.87671 -0.00006 0.00050 -0.00149 -0.00099 1.87572 A67 1.90519 -0.00003 0.00019 -0.00007 0.00013 1.90532 A68 1.89623 0.00007 -0.00022 0.00121 0.00099 1.89722 A69 1.86533 0.00028 0.00185 -0.00278 -0.00093 1.86440 A70 1.89134 -0.00013 -0.00053 0.00032 -0.00021 1.89114 D1 0.85576 0.00008 -0.00123 0.00541 0.00417 0.85994 D2 2.99566 -0.00001 -0.00156 0.00370 0.00214 2.99781 D3 -1.24761 0.00013 -0.00132 0.00554 0.00422 -1.24340 D4 2.88892 -0.00000 -0.00130 0.00602 0.00471 2.89364 D5 -1.25436 -0.00009 -0.00163 0.00432 0.00269 -1.25168 D6 0.78554 0.00005 -0.00140 0.00616 0.00476 0.79030 D7 -1.25681 -0.00001 -0.00203 0.00675 0.00472 -1.25209 D8 0.88310 -0.00010 -0.00236 0.00505 0.00269 0.88578 D9 2.92300 0.00004 -0.00213 0.00689 0.00476 2.92776 D10 -0.94559 0.00000 0.00197 -0.00609 -0.00413 -0.94972 D11 -3.06411 -0.00046 0.00186 -0.00934 -0.00748 -3.07160 D12 1.17516 -0.00007 0.00255 -0.00746 -0.00491 1.17025 D13 2.85293 0.00004 -0.00202 0.00708 0.00507 2.85799 D14 -1.26925 0.00004 -0.00233 0.00797 0.00564 -1.26361 D15 0.76786 0.00004 -0.00235 0.00859 0.00624 0.77410 D16 -1.32114 0.00008 -0.00128 0.00694 0.00567 -1.31547 D17 0.83988 0.00008 -0.00160 0.00784 0.00624 0.84611 D18 2.87698 0.00008 -0.00162 0.00845 0.00684 2.88382 D19 0.71436 -0.00002 -0.00148 0.00579 0.00431 0.71867 D20 2.87537 -0.00002 -0.00180 0.00668 0.00488 2.88025 D21 -1.37071 -0.00002 -0.00182 0.00730 0.00549 -1.36522 D22 -0.89548 0.00003 -0.00117 0.00021 -0.00096 -0.89644 D23 -3.02279 0.00010 -0.00141 0.00034 -0.00107 -3.02386 D24 1.18116 -0.00001 -0.00183 -0.00081 -0.00263 1.17853 D25 -3.03353 -0.00007 -0.00075 0.00019 -0.00057 -3.03409 D26 1.12235 -0.00000 -0.00098 0.00031 -0.00068 1.12167 D27 -0.95688 -0.00011 -0.00141 -0.00083 -0.00224 -0.95912 D28 1.20383 -0.00000 -0.00064 0.00040 -0.00024 1.20360 D29 -0.92347 0.00007 -0.00087 0.00052 -0.00035 -0.92382 D30 -3.00271 -0.00004 -0.00130 -0.00062 -0.00191 -3.00462 D31 1.94268 0.00016 0.00251 0.00060 0.00310 1.94578 D32 -1.53408 0.00040 0.00110 0.01147 0.01257 -1.52151 D33 -2.18957 -0.00009 0.00217 -0.00248 -0.00031 -2.18987 D34 0.61686 0.00015 0.00077 0.00840 0.00917 0.62603 D35 -0.11844 -0.00008 0.00194 -0.00210 -0.00016 -0.11861 D36 2.68798 0.00016 0.00054 0.00878 0.00931 2.69729 D37 1.02527 -0.00006 -0.00103 -0.00106 -0.00208 1.02319 D38 -3.11361 -0.00077 -0.00769 0.00069 -0.00697 -3.12059 D39 -1.08851 0.00039 -0.00284 0.00271 -0.00013 -1.08864 D40 3.13605 0.00005 -0.00404 0.00995 0.00590 -3.14123 D41 -1.04553 0.00006 -0.00384 0.01044 0.00660 -1.03893 D42 1.04491 0.00008 -0.00401 0.01015 0.00615 1.05105 D43 0.97747 0.00001 -0.00341 0.00928 0.00587 0.98334 D44 3.07907 0.00001 -0.00321 0.00978 0.00657 3.08564 D45 -1.11368 0.00003 -0.00338 0.00949 0.00611 -1.10757 D46 -1.06010 -0.00009 -0.00417 0.00807 0.00390 -1.05619 D47 1.04150 -0.00008 -0.00396 0.00857 0.00461 1.04611 D48 3.13194 -0.00006 -0.00413 0.00828 0.00415 3.13609 D49 -0.73122 -0.00002 0.00008 -0.00508 -0.00500 -0.73622 D50 1.43919 -0.00026 -0.00008 -0.00643 -0.00650 1.43269 D51 -2.78845 -0.00002 0.00062 -0.00527 -0.00465 -2.79310 D52 0.96857 0.00018 0.00264 -0.00302 -0.00036 0.96821 D53 3.07652 0.00005 -0.00081 0.00168 0.00088 3.07740 D54 -1.11762 -0.00029 -0.00003 -0.00619 -0.00621 -1.12383 D55 3.04913 0.00023 0.00307 -0.00285 0.00023 3.04936 D56 -1.12611 0.00010 -0.00038 0.00185 0.00147 -1.12464 D57 0.96294 -0.00024 0.00040 -0.00602 -0.00562 0.95732 D58 -1.11013 0.00023 0.00281 -0.00171 0.00111 -1.10902 D59 0.99782 0.00010 -0.00064 0.00299 0.00235 1.00017 D60 3.08687 -0.00024 0.00014 -0.00488 -0.00474 3.08213 D61 -3.06642 0.00006 -0.00250 0.00491 0.00241 -3.06401 D62 1.10288 -0.00003 -0.00209 0.00420 0.00211 1.10498 D63 -1.00400 0.00005 -0.00170 0.00434 0.00264 -1.00136 D64 2.95249 0.00007 -0.00173 0.00142 -0.00031 2.95218 D65 -0.19702 0.00003 -0.00144 0.00042 -0.00103 -0.19805 D66 0.14869 -0.00022 -0.00041 -0.00963 -0.01004 0.13865 D67 -3.00083 -0.00026 -0.00012 -0.01063 -0.01075 -3.01158 D68 -1.01172 -0.00010 -0.00167 0.00533 0.00363 -1.00809 D69 -3.12989 -0.00014 0.00086 0.00083 0.00168 -3.12820 D70 1.07535 0.00004 -0.00035 0.00796 0.00760 1.08295 D71 -3.02895 0.00065 -0.00102 0.01029 0.00928 -3.01967 D72 1.13607 0.00060 0.00152 0.00579 0.00733 1.14340 D73 -0.94188 0.00078 0.00031 0.01292 0.01325 -0.92863 D74 1.14986 -0.00055 -0.00007 -0.00285 -0.00292 1.14695 D75 -0.96831 -0.00060 0.00246 -0.00735 -0.00486 -0.97317 D76 -3.04626 -0.00042 0.00125 -0.00022 0.00105 -3.04521 D77 -1.28001 -0.00009 0.02026 -0.00819 0.01202 -1.26799 D78 1.82409 0.00022 0.02515 -0.00292 0.02217 1.84626 D79 0.80960 -0.00047 0.01781 -0.01051 0.00732 0.81691 D80 -2.36949 -0.00015 0.02269 -0.00525 0.01747 -2.35202 D81 2.91696 -0.00013 0.01646 -0.00078 0.01572 2.93267 D82 -0.26212 0.00018 0.02135 0.00449 0.02586 -0.23626 D83 -1.37445 -0.00042 -0.03158 -0.02732 -0.05889 -1.43334 D84 2.77544 -0.00020 -0.03221 -0.02269 -0.05487 2.72057 D85 0.59773 -0.00031 -0.02584 -0.03363 -0.05949 0.53824 D86 3.03002 0.00011 0.00591 -0.00173 0.00418 3.03420 D87 0.94749 0.00012 0.00565 -0.00103 0.00461 0.95210 D88 -1.13966 0.00013 0.00586 -0.00133 0.00453 -1.13513 D89 0.94866 -0.00004 0.00541 -0.00249 0.00292 0.95158 D90 -1.13387 -0.00003 0.00514 -0.00179 0.00335 -1.13052 D91 3.06217 -0.00002 0.00536 -0.00209 0.00327 3.06544 D92 -1.15346 0.00002 0.00583 -0.00171 0.00411 -1.14935 D93 3.04719 0.00003 0.00556 -0.00102 0.00455 3.05174 D94 0.96004 0.00004 0.00578 -0.00131 0.00447 0.96451 D95 -2.86944 0.00010 -0.00491 0.01241 0.00750 -2.86194 D96 -0.74407 0.00003 -0.00463 0.01295 0.00832 -0.73575 D97 1.33648 0.00005 -0.00488 0.01230 0.00742 1.34390 D98 2.34912 0.00003 -0.00232 0.00117 -0.00115 2.34797 D99 -1.89499 0.00001 -0.00193 -0.00011 -0.00204 -1.89703 D100 0.22225 -0.00001 -0.00306 0.00167 -0.00139 0.22086 D101 -0.78463 0.00007 -0.00261 0.00217 -0.00044 -0.78507 D102 1.25445 0.00005 -0.00221 0.00088 -0.00133 1.25312 D103 -2.91150 0.00003 -0.00335 0.00267 -0.00068 -2.91218 D104 3.11488 -0.00022 0.01032 -0.01896 -0.00864 3.10624 D105 0.01176 -0.00061 0.00531 -0.02450 -0.01920 -0.00743 D106 -2.98440 0.00008 -0.00204 0.01898 0.01694 -2.96746 D107 -0.92026 0.00016 -0.00158 0.01876 0.01718 -0.90308 D108 1.19996 0.00024 -0.00174 0.01917 0.01743 1.21739 Item Value Threshold Converged? Maximum Force 0.002744 0.002500 NO RMS Force 0.000495 0.001667 YES Maximum Displacement 0.054021 0.010000 NO RMS Displacement 0.013072 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547338 0.000000 3 O 1.446154 2.475063 0.000000 4 C 1.538914 2.566804 2.354162 0.000000 5 C 2.541475 1.533546 2.875143 3.904817 0.000000 6 N 2.463398 1.455683 3.737815 3.104374 2.452260 7 C 2.430446 2.916671 1.420412 3.691418 2.508995 8 C 2.542934 3.908520 3.004270 1.536040 5.084006 9 O 2.433779 3.096015 2.640674 1.421158 4.342761 10 C 2.909438 2.519504 2.419745 4.240450 1.533602 11 O 3.760860 2.381212 4.157732 4.922107 1.423107 12 C 3.484640 2.484053 4.756334 3.618034 3.575192 13 C 3.687863 4.309153 2.316528 4.626094 3.916058 14 O 2.915312 3.490754 2.342426 4.294458 2.911739 15 C 3.901776 5.085113 4.341989 2.534500 6.401746 16 O 2.888409 4.176796 3.643223 2.390604 5.242685 17 C 4.758796 3.819305 6.107041 4.892364 4.674001 18 O 3.761964 2.841221 4.866014 3.555877 4.060069 19 O 4.211866 4.620190 2.856613 4.917887 4.323689 20 O 4.492416 5.294155 3.162492 5.393605 4.864584 21 O 4.897653 6.222938 5.226147 3.743297 7.436786 22 H 1.094381 2.177448 2.079066 2.167612 2.880047 23 H 2.166272 1.094272 2.811774 2.690172 2.158262 24 H 2.152692 2.673445 3.296290 1.093691 4.169291 25 H 2.828468 2.156560 3.268762 4.298595 1.102605 26 H 2.963788 2.115297 4.201042 3.810923 2.598487 27 H 2.779113 4.276607 2.685144 2.165073 5.223431 28 H 2.427985 3.191672 2.078634 1.926332 4.161049 29 H 3.907917 3.475956 3.359651 5.299992 2.174769 30 H 3.278701 2.783543 2.686631 4.331272 2.156337 31 H 4.475514 3.228307 4.704435 5.749970 1.951917 32 H 3.456865 4.298531 2.681689 4.645569 3.860544 33 H 4.167295 5.109656 4.896553 2.727754 6.542920 34 H 4.240345 5.350783 4.433932 2.827517 6.648218 35 H 3.825998 5.146217 4.437310 3.202867 6.198055 36 H 5.295706 4.550055 6.677398 5.122100 5.590101 37 H 5.496389 4.334910 6.753984 5.738941 4.960001 38 H 4.826287 4.020160 6.203521 5.135701 4.708861 39 H 5.077397 5.581276 3.671238 5.684664 5.278516 40 H 5.728787 6.975287 6.102039 4.462050 8.258306 6 7 8 9 10 6 N 0.000000 7 C 4.216698 0.000000 8 C 4.333842 4.325807 0.000000 9 O 3.900821 3.968136 2.435774 0.000000 10 C 3.801564 1.530575 5.263106 4.381301 0.000000 11 O 2.853750 3.777569 6.254465 5.180318 2.447189 12 C 1.373564 5.390950 4.902482 4.176078 4.877707 13 C 5.680413 1.543248 5.024798 4.575802 2.587628 14 O 4.478752 1.396102 4.657744 4.931691 2.374346 15 C 5.361495 5.724502 1.524811 2.913010 6.599534 16 O 4.258945 4.728548 1.423676 3.650109 5.656928 17 C 2.443914 6.658449 5.983114 5.593100 6.114549 18 O 2.281671 5.646199 4.937411 3.707379 5.124903 19 O 6.069858 2.418720 5.496266 4.473165 2.918825 20 O 6.584557 2.416558 5.493954 5.467061 3.603649 21 O 6.457325 6.512511 2.357689 4.249294 7.575357 22 H 2.647447 2.748140 2.645082 3.357175 3.389044 23 H 2.059713 3.380290 4.192138 2.710080 2.824242 24 H 2.691082 4.522703 2.148741 2.027675 4.830141 25 H 2.651270 2.757859 5.262172 5.011289 2.153843 26 H 1.011028 4.460601 4.841914 4.767475 4.051097 27 H 4.975935 3.923108 1.102854 2.718594 5.089916 28 H 4.279719 3.329708 2.745849 0.973265 3.869640 29 H 4.611947 2.158827 6.245098 5.466573 1.096403 30 H 4.143539 2.154896 5.477012 4.118371 1.093538 31 H 3.698721 4.045586 7.011068 6.020103 2.631837 32 H 5.290386 1.919305 4.717683 5.258758 3.181061 33 H 5.113921 6.277841 2.155400 3.180845 6.964965 34 H 5.813769 5.836471 2.166883 2.640904 6.676810 35 H 5.199317 5.516917 1.921043 4.322486 6.547349 36 H 3.232867 7.394364 6.091360 5.782829 6.967416 37 H 3.080169 7.171098 6.937370 6.293764 6.413247 38 H 2.567668 6.652764 6.062694 6.051531 6.199335 39 H 7.027478 3.248159 6.102590 5.175192 3.840519 40 H 7.126749 7.421653 3.205863 4.839195 8.436895 11 12 13 14 15 11 O 0.000000 12 C 3.578515 0.000000 13 C 5.021912 6.771975 0.000000 14 O 4.236093 5.800712 2.386143 0.000000 15 C 7.453274 5.604554 6.275550 6.159866 0.000000 16 O 6.443109 4.935821 5.634136 4.655254 2.410148 17 C 4.503596 1.522067 8.110724 6.857769 6.596551 18 O 3.994617 1.222709 6.865677 6.307901 5.415643 19 O 5.184547 6.977881 1.340999 3.580441 6.558374 20 O 6.030899 7.747359 1.211286 2.661056 6.738230 21 O 8.590167 6.799036 6.947180 6.735526 1.433179 22 H 4.171396 3.816210 4.067332 2.674275 4.106879 23 H 2.566904 2.522995 4.542368 4.260325 5.150790 24 H 4.983885 2.873692 5.600845 5.035616 2.761593 25 H 2.080693 3.933538 4.232166 2.591476 6.670134 26 H 2.987657 2.049461 5.991009 4.420968 5.962653 27 H 6.490487 5.699552 4.332239 4.272393 2.144198 28 H 5.086395 4.764010 3.713596 4.419209 3.434196 29 H 2.756217 5.715473 2.877674 2.594979 7.624054 30 H 2.662953 4.989788 2.779873 3.313415 6.660890 31 H 0.970083 4.475830 5.183717 4.353634 8.277105 32 H 5.194486 6.595046 2.313956 0.975178 6.179597 33 H 7.460132 5.121160 7.005606 6.704831 1.100677 34 H 7.642433 5.988380 6.191080 6.480578 1.096173 35 H 7.413725 5.805504 6.281383 5.381975 2.393196 36 H 5.494003 2.140176 8.801987 7.634180 6.461607 37 H 4.466782 2.143187 8.610671 7.419462 7.568216 38 H 4.673918 2.203998 8.162451 6.625712 6.800059 39 H 6.126200 7.930785 1.873293 4.252842 7.080265 40 H 9.354096 7.321815 7.838007 7.687690 1.965912 16 17 18 19 20 16 O 0.000000 17 C 5.735269 0.000000 18 O 5.283476 2.405788 0.000000 19 O 6.352120 8.410843 6.851377 0.000000 20 O 5.971954 9.026595 7.918814 2.254387 0.000000 21 O 2.695129 7.663949 6.735951 7.374264 7.184541 22 H 2.432299 4.836359 4.364183 4.859744 4.647186 23 H 4.748208 4.007802 2.390357 4.532830 5.645103 24 H 2.619430 4.025050 2.818324 5.868468 6.406398 25 H 5.134594 4.782123 4.669828 4.916891 4.972255 26 H 4.492315 2.539054 3.156958 6.544775 6.790016 27 H 2.081420 6.867484 5.720021 4.845261 4.656256 28 H 3.979184 6.229959 4.371501 3.539798 4.612814 29 H 6.541555 6.834093 6.044476 3.267183 3.692107 30 H 6.103490 6.336992 4.979540 2.577442 3.941758 31 H 7.143243 5.264043 4.945226 5.389481 6.109603 32 H 4.716005 7.661816 7.061231 3.639325 2.146836 33 H 2.699903 5.962439 4.904703 7.259988 7.567069 34 H 3.360358 7.112548 5.596932 6.262730 6.705344 35 H 0.973301 6.518644 6.117195 7.014208 6.490090 36 H 5.851770 1.093107 2.643842 9.065148 9.710330 37 H 6.761967 1.095603 2.802165 8.827368 9.579700 38 H 5.570847 1.094729 3.305040 8.627321 8.978215 39 H 6.994392 9.371484 7.771159 0.976301 2.302003 40 H 3.531187 8.115445 7.177012 8.188892 8.093616 21 22 23 24 25 21 O 0.000000 22 H 4.855800 0.000000 23 H 6.427643 3.063669 0.000000 24 H 4.010097 2.604574 2.754635 0.000000 25 H 7.557190 2.731546 3.057750 4.531866 0.000000 26 H 6.919165 2.792116 2.931458 3.441355 2.381985 27 H 2.630019 2.899481 4.563172 3.058976 5.401710 28 H 4.618076 3.386678 2.851198 2.795170 4.856381 29 H 8.533776 4.219034 3.824730 5.882267 2.474651 30 H 7.746765 4.018251 2.646501 4.920903 3.056856 31 H 9.361582 4.779608 3.485041 5.878925 2.304486 32 H 6.580048 3.153287 5.021737 5.486973 3.552212 33 H 2.094528 4.365980 5.132961 2.499546 6.816578 34 H 2.103300 4.673365 5.216365 3.189349 7.067173 35 H 2.137075 3.358249 5.684873 3.409211 6.056987 36 H 7.497906 5.388187 4.634003 4.121361 5.735623 37 H 8.689512 5.651393 4.401428 4.926231 5.128745 38 H 7.725802 4.658928 4.475384 4.338516 4.560213 39 H 7.790833 5.677394 5.481838 6.678595 5.823570 40 H 0.968028 5.730180 7.103083 4.588669 8.413614 26 27 28 29 30 26 H 0.000000 27 H 5.449255 0.000000 28 H 5.080891 2.641291 0.000000 29 H 4.690174 6.003689 4.910886 0.000000 30 H 4.600420 5.303153 3.557657 1.777786 0.000000 31 H 3.650431 7.160717 5.831524 2.532466 2.952091 32 H 5.249885 4.144094 4.676642 3.349557 4.003533 33 H 5.730441 3.055637 3.926375 8.016218 7.014623 34 H 6.529392 2.451104 3.085540 7.717657 6.570268 35 H 5.402815 2.398070 4.646707 7.410493 6.987931 36 H 3.441922 7.070278 6.539210 7.759767 7.128262 37 H 3.134270 7.775600 6.879554 7.037355 6.566708 38 H 2.240985 6.921922 6.629505 6.836383 6.601091 39 H 7.495142 5.334684 4.209857 4.053646 3.507893 40 H 7.621085 3.543780 5.289917 9.420175 8.552232 31 32 33 34 35 31 H 0.000000 32 H 5.303627 0.000000 33 H 8.337316 6.849303 0.000000 34 H 8.473243 6.486946 1.785475 0.000000 35 H 8.103168 5.306612 2.749713 3.411411 0.000000 36 H 6.297623 8.379404 5.681105 6.985419 6.533717 37 H 5.142565 8.284682 6.945031 8.008159 7.573740 38 H 5.327181 7.408540 6.219296 7.444923 6.325605 39 H 6.278031 4.128254 7.863357 6.711415 7.574044 40 H 10.159977 7.544634 2.294743 2.415783 2.932292 36 37 38 39 40 36 H 0.000000 37 H 1.764744 0.000000 38 H 1.782997 1.779880 0.000000 39 H 10.005671 9.798449 9.584375 0.000000 40 H 7.828703 9.140257 8.227469 8.584583 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132144 0.085671 -0.297260 2 6 0 0.288171 -1.411042 0.062963 3 8 0 -1.153147 0.600231 0.120613 4 6 0 1.148966 0.978162 0.436082 5 6 0 -0.932390 -2.220151 -0.392380 6 7 0 1.500479 -1.948626 -0.537308 7 6 0 -2.289822 -0.110521 -0.348825 8 6 0 1.254288 2.366086 -0.213527 9 8 0 0.814392 1.088177 1.812907 10 6 0 -2.225919 -1.568698 0.111930 11 8 0 -0.776387 -3.540393 0.115419 12 6 0 2.590780 -2.332110 0.204892 13 6 0 -3.464521 0.699693 0.238756 14 8 0 -2.394279 -0.093517 -1.740910 15 6 0 2.261087 3.254462 0.509102 16 8 0 1.663458 2.181360 -1.564568 17 6 0 3.654193 -3.103412 -0.563831 18 8 0 2.710936 -2.069587 1.393026 19 8 0 -3.618833 0.547055 1.562073 20 8 0 -4.153508 1.424827 -0.444391 21 8 0 2.363032 4.445703 -0.281187 22 1 0 0.236641 0.220348 -1.378284 23 1 0 0.400972 -1.506145 1.147243 24 1 0 2.130731 0.498620 0.387727 25 1 0 -0.955313 -2.234657 -1.494650 26 1 0 1.425626 -2.303874 -1.480905 27 1 0 0.268323 2.858814 -0.176417 28 1 0 -0.151592 1.204101 1.839027 29 1 0 -3.100769 -2.109602 -0.267753 30 1 0 -2.243127 -1.603059 1.204792 31 1 0 -1.507861 -4.077937 -0.226713 32 1 0 -2.812163 0.754340 -1.980666 33 1 0 3.230686 2.736299 0.562711 34 1 0 1.920099 3.469535 1.528448 35 1 0 1.966493 3.058571 -1.857801 36 1 0 4.636474 -2.699187 -0.305741 37 1 0 3.634175 -4.150238 -0.241186 38 1 0 3.525322 -3.068443 -1.650385 39 1 0 -4.360658 1.123212 1.828346 40 1 0 3.105411 4.969998 0.052082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3004866 0.2649908 0.1650631 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1947.3947220658 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34973077 A.U. after 11 cycles Convg = 0.9754D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001263408 RMS 0.000179585 Step number 20 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 1.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00243 0.00435 0.00474 0.00504 Eigenvalues --- 0.00511 0.00686 0.01005 0.01190 0.01258 Eigenvalues --- 0.01349 0.01418 0.01505 0.01648 0.02196 Eigenvalues --- 0.02278 0.02577 0.02752 0.03037 0.03476 Eigenvalues --- 0.04167 0.04291 0.04310 0.04370 0.04630 Eigenvalues --- 0.04790 0.04878 0.05084 0.05141 0.05193 Eigenvalues --- 0.05671 0.05809 0.05858 0.06145 0.06186 Eigenvalues --- 0.06922 0.07215 0.07380 0.07392 0.07750 Eigenvalues --- 0.07834 0.08053 0.08624 0.08916 0.11101 Eigenvalues --- 0.11397 0.11578 0.13448 0.14377 0.15140 Eigenvalues --- 0.15382 0.15661 0.15850 0.15990 0.16008 Eigenvalues --- 0.16011 0.16100 0.16121 0.16263 0.16457 Eigenvalues --- 0.17013 0.17394 0.17746 0.18419 0.19171 Eigenvalues --- 0.19853 0.20017 0.21143 0.21919 0.23455 Eigenvalues --- 0.24672 0.24998 0.25063 0.26132 0.26286 Eigenvalues --- 0.26608 0.26995 0.27248 0.28095 0.29860 Eigenvalues --- 0.30994 0.34064 0.34251 0.34295 0.34390 Eigenvalues --- 0.34402 0.34427 0.34530 0.34543 0.34569 Eigenvalues --- 0.34585 0.34673 0.34698 0.35683 0.37355 Eigenvalues --- 0.38006 0.39189 0.40990 0.41319 0.41407 Eigenvalues --- 0.41813 0.42214 0.45098 0.51283 0.51334 Eigenvalues --- 0.51392 0.51496 0.51936 0.61312 0.64898 Eigenvalues --- 0.72093 0.82192 0.93732 0.999171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.067 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06604 0.01649 -0.03951 -0.10909 0.05008 DIIS coeff's: 0.01624 0.06421 -0.21181 0.14735 Cosine: 0.599 > 0.500 Length: 1.556 GDIIS step was calculated using 9 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01216847 RMS(Int)= 0.00009430 Iteration 2 RMS(Cart)= 0.00011829 RMS(Int)= 0.00002305 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002305 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92405 -0.00007 0.00002 -0.00077 -0.00074 2.92331 R2 2.73284 0.00004 0.00043 -0.00005 0.00039 2.73323 R3 2.90813 -0.00026 -0.00012 -0.00160 -0.00172 2.90640 R4 2.06808 0.00009 -0.00015 0.00050 0.00034 2.06843 R5 2.89798 0.00020 0.00091 0.00012 0.00105 2.89903 R6 2.75084 0.00011 -0.00058 0.00033 -0.00025 2.75059 R7 2.06787 0.00005 0.00005 0.00013 0.00018 2.06806 R8 2.68419 0.00073 0.00287 0.00142 0.00428 2.68847 R9 2.90270 0.00003 0.00030 0.00015 0.00045 2.90314 R10 2.68560 -0.00027 -0.00048 0.00004 -0.00044 2.68515 R11 2.06678 0.00008 0.00008 0.00014 0.00022 2.06700 R12 2.89809 -0.00001 0.00043 -0.00020 0.00022 2.89830 R13 2.68928 -0.00016 -0.00014 -0.00046 -0.00060 2.68868 R14 2.08362 -0.00004 -0.00002 -0.00009 -0.00012 2.08350 R15 2.59566 0.00027 -0.00013 0.00045 0.00032 2.59598 R16 1.91057 -0.00006 -0.00032 0.00010 -0.00022 1.91035 R17 2.89237 -0.00021 -0.00219 -0.00124 -0.00344 2.88893 R18 2.91632 -0.00029 0.00067 0.00054 0.00121 2.91752 R19 2.63825 -0.00038 -0.00086 0.00104 0.00017 2.63842 R20 2.88148 0.00002 0.00013 0.00007 0.00021 2.88168 R21 2.69036 -0.00003 0.00010 -0.00021 -0.00011 2.69025 R22 2.08409 -0.00005 -0.00006 -0.00009 -0.00015 2.08394 R23 1.83920 -0.00007 -0.00012 -0.00003 -0.00015 1.83906 R24 2.07190 0.00011 0.00002 0.00008 0.00010 2.07200 R25 2.06649 0.00006 -0.00030 0.00060 0.00030 2.06678 R26 1.83319 0.00004 0.00002 0.00006 0.00008 1.83327 R27 2.87629 0.00025 -0.00018 0.00088 0.00071 2.87700 R28 2.31058 -0.00004 0.00002 -0.00019 -0.00017 2.31041 R29 2.53412 0.00031 0.00128 0.00052 0.00180 2.53592 R30 2.28900 0.00089 -0.00039 0.00074 0.00035 2.28935 R31 1.84282 0.00066 -0.00022 0.00121 0.00100 1.84382 R32 2.70832 0.00005 -0.00019 0.00021 0.00002 2.70833 R33 2.07998 -0.00004 0.00008 -0.00025 -0.00017 2.07980 R34 2.07147 0.00009 -0.00007 0.00031 0.00024 2.07170 R35 1.83927 -0.00001 0.00022 -0.00008 0.00014 1.83941 R36 2.06567 -0.00007 -0.00002 -0.00016 -0.00018 2.06550 R37 2.07039 -0.00002 -0.00000 -0.00009 -0.00010 2.07029 R38 2.06874 0.00005 0.00002 0.00015 0.00016 2.06890 R39 1.84494 0.00036 -0.00043 0.00095 0.00052 1.84546 R40 1.82931 0.00010 0.00006 0.00018 0.00025 1.82955 A1 1.94606 -0.00001 -0.00099 -0.00116 -0.00215 1.94392 A2 1.96428 0.00002 0.00133 0.00051 0.00187 1.96615 A3 1.91704 0.00001 -0.00016 0.00019 -0.00000 1.91704 A4 1.81645 -0.00004 0.00116 -0.00066 0.00048 1.81693 A5 1.90340 0.00004 -0.00034 0.00088 0.00055 1.90395 A6 1.91373 -0.00001 -0.00099 0.00023 -0.00075 1.91298 A7 1.94010 -0.00001 -0.00010 -0.00174 -0.00185 1.93825 A8 1.92324 -0.00008 0.00099 -0.00075 0.00025 1.92349 A9 1.90195 0.00004 0.00013 0.00124 0.00137 1.90332 A10 1.92363 0.00009 0.00009 0.00123 0.00130 1.92493 A11 1.90752 -0.00002 -0.00037 0.00022 -0.00014 1.90739 A12 1.86571 -0.00003 -0.00076 -0.00012 -0.00089 1.86482 A13 2.02382 -0.00016 -0.00129 -0.00137 -0.00268 2.02114 A14 1.94744 0.00017 0.00015 0.00051 0.00067 1.94810 A15 1.92944 0.00010 0.00075 0.00041 0.00116 1.93060 A16 1.89417 -0.00012 -0.00050 -0.00080 -0.00130 1.89287 A17 1.93469 -0.00020 -0.00075 0.00031 -0.00044 1.93425 A18 1.89224 0.00006 -0.00002 0.00056 0.00054 1.89277 A19 1.86305 -0.00002 0.00036 -0.00109 -0.00073 1.86232 A20 1.92789 0.00007 0.00069 -0.00017 0.00053 1.92842 A21 1.87158 0.00009 -0.00013 0.00128 0.00115 1.87274 A22 1.89686 -0.00004 -0.00009 -0.00098 -0.00108 1.89578 A23 1.94895 -0.00015 -0.00078 -0.00069 -0.00147 1.94748 A24 1.89314 0.00002 0.00073 -0.00004 0.00069 1.89384 A25 1.92494 0.00002 -0.00043 0.00060 0.00017 1.92512 A26 2.14284 0.00021 0.00108 0.00100 0.00206 2.14490 A27 2.04088 -0.00001 0.00091 0.00129 0.00218 2.04307 A28 2.05440 -0.00013 0.00047 0.00090 0.00135 2.05575 A29 1.92177 -0.00005 -0.00020 -0.00003 -0.00016 1.92162 A30 1.79322 -0.00008 -0.00575 0.00048 -0.00516 1.78806 A31 1.96419 0.00022 0.00233 -0.00079 0.00155 1.96574 A32 2.00131 0.00006 0.00469 0.00035 0.00501 2.00631 A33 1.89114 0.00025 -0.00150 0.00307 0.00152 1.89267 A34 1.89262 -0.00042 0.00039 -0.00336 -0.00295 1.88968 A35 1.95119 -0.00017 -0.00115 0.00017 -0.00098 1.95021 A36 1.87948 0.00021 0.00094 0.00089 0.00184 1.88131 A37 1.90515 -0.00005 -0.00028 -0.00064 -0.00092 1.90423 A38 1.91300 -0.00006 -0.00026 0.00017 -0.00008 1.91292 A39 1.89025 0.00008 0.00063 -0.00045 0.00017 1.89043 A40 1.92500 -0.00001 0.00011 -0.00015 -0.00004 1.92496 A41 1.84303 -0.00009 -0.00060 0.00098 0.00038 1.84341 A42 1.91869 -0.00009 0.00094 0.00033 0.00127 1.91996 A43 1.92791 -0.00000 0.00055 -0.00186 -0.00129 1.92662 A44 1.90558 -0.00009 -0.00013 -0.00049 -0.00063 1.90494 A45 1.90969 -0.00006 0.00126 -0.00103 0.00026 1.90995 A46 1.90723 0.00029 -0.00127 0.00428 0.00301 1.91024 A47 1.89444 -0.00004 -0.00143 -0.00117 -0.00261 1.89183 A48 1.88133 -0.00009 0.00006 -0.00038 -0.00032 1.88101 A49 2.00772 0.00002 0.00021 -0.00019 0.00003 2.00776 A50 2.14495 -0.00003 0.00017 -0.00030 -0.00012 2.14483 A51 2.13048 0.00001 -0.00041 0.00050 0.00010 2.13058 A52 1.98620 -0.00126 -0.00356 -0.00210 -0.00561 1.98058 A53 2.13238 0.00064 0.00329 0.00147 0.00481 2.13719 A54 2.16426 0.00062 -0.00009 0.00056 0.00052 2.16477 A55 1.86273 -0.00020 0.00072 -0.00089 -0.00017 1.86256 A56 1.84409 0.00021 0.00016 0.00073 0.00089 1.84498 A57 1.90758 -0.00001 0.00048 -0.00032 0.00016 1.90774 A58 1.92796 -0.00011 -0.00041 -0.00019 -0.00060 1.92736 A59 1.93424 -0.00007 -0.00016 -0.00037 -0.00052 1.93371 A60 1.95177 -0.00005 -0.00005 0.00038 0.00033 1.95209 A61 1.89769 0.00003 -0.00001 -0.00023 -0.00024 1.89745 A62 1.83221 -0.00011 0.00031 -0.00120 -0.00089 1.83132 A63 1.89778 0.00002 0.00072 -0.00032 0.00040 1.89818 A64 1.89936 -0.00011 -0.00037 -0.00045 -0.00082 1.89854 A65 1.98542 0.00004 -0.00027 0.00044 0.00017 1.98560 A66 1.87572 0.00007 0.00003 0.00045 0.00048 1.87620 A67 1.90532 -0.00001 0.00012 -0.00003 0.00008 1.90540 A68 1.89722 -0.00001 -0.00020 -0.00009 -0.00029 1.89693 A69 1.86440 0.00003 0.00029 -0.00051 -0.00022 1.86418 A70 1.89114 -0.00004 -0.00025 0.00006 -0.00019 1.89094 D1 0.85994 0.00005 0.00202 0.00591 0.00796 0.86789 D2 2.99781 0.00010 0.00274 0.00576 0.00852 3.00633 D3 -1.24340 0.00005 0.00246 0.00593 0.00840 -1.23500 D4 2.89364 -0.00000 0.00369 0.00464 0.00835 2.90199 D5 -1.25168 0.00005 0.00442 0.00450 0.00892 -1.24276 D6 0.79030 -0.00000 0.00413 0.00466 0.00879 0.79909 D7 -1.25209 -0.00000 0.00323 0.00544 0.00868 -1.24341 D8 0.88578 0.00005 0.00395 0.00529 0.00924 0.89502 D9 2.92776 -0.00000 0.00366 0.00545 0.00912 2.93688 D10 -0.94972 -0.00006 -0.00362 -0.00478 -0.00833 -0.95805 D11 -3.07160 -0.00005 -0.00540 -0.00436 -0.00972 -3.08132 D12 1.17025 -0.00003 -0.00470 -0.00470 -0.00936 1.16089 D13 2.85799 0.00007 -0.00164 0.00497 0.00331 2.86130 D14 -1.26361 -0.00000 -0.00196 0.00604 0.00407 -1.25954 D15 0.77410 -0.00004 -0.00139 0.00448 0.00308 0.77718 D16 -1.31547 0.00004 -0.00140 0.00342 0.00203 -1.31344 D17 0.84611 -0.00003 -0.00172 0.00449 0.00279 0.84890 D18 2.88382 -0.00007 -0.00115 0.00293 0.00180 2.88562 D19 0.71867 0.00006 -0.00163 0.00420 0.00257 0.72124 D20 2.88025 -0.00001 -0.00195 0.00528 0.00333 2.88358 D21 -1.36522 -0.00005 -0.00138 0.00372 0.00234 -1.36288 D22 -0.89644 -0.00005 0.00132 -0.00327 -0.00196 -0.89840 D23 -3.02386 0.00004 0.00193 -0.00313 -0.00120 -3.02506 D24 1.17853 -0.00001 0.00256 -0.00402 -0.00147 1.17706 D25 -3.03409 -0.00000 0.00007 -0.00199 -0.00191 -3.03601 D26 1.12167 0.00008 0.00069 -0.00184 -0.00115 1.12052 D27 -0.95912 0.00003 0.00131 -0.00273 -0.00142 -0.96054 D28 1.20360 -0.00001 0.00118 -0.00269 -0.00151 1.20209 D29 -0.92382 0.00008 0.00179 -0.00254 -0.00075 -0.92457 D30 -3.00462 0.00002 0.00242 -0.00344 -0.00102 -3.00563 D31 1.94578 -0.00000 0.00567 0.00555 0.01123 1.95701 D32 -1.52151 0.00021 0.01488 0.01689 0.03178 -1.48973 D33 -2.18987 -0.00000 0.00628 0.00368 0.00995 -2.17993 D34 0.62603 0.00020 0.01548 0.01502 0.03049 0.65652 D35 -0.11861 0.00001 0.00543 0.00454 0.00997 -0.10864 D36 2.69729 0.00021 0.01463 0.01588 0.03052 2.72781 D37 1.02319 0.00018 0.00227 0.00087 0.00310 1.02630 D38 -3.12059 0.00019 0.00426 0.00154 0.00593 -3.11466 D39 -1.08864 -0.00025 0.00270 -0.00250 0.00021 -1.08843 D40 -3.14123 0.00000 0.00064 -0.00454 -0.00390 3.13805 D41 -1.03893 -0.00004 0.00024 -0.00364 -0.00340 -1.04232 D42 1.05105 0.00005 0.00077 -0.00366 -0.00290 1.04815 D43 0.98334 -0.00010 0.00010 -0.00567 -0.00557 0.97777 D44 3.08564 -0.00014 -0.00029 -0.00477 -0.00506 3.08058 D45 -1.10757 -0.00005 0.00023 -0.00479 -0.00456 -1.11213 D46 -1.05619 0.00001 0.00010 -0.00486 -0.00475 -1.06095 D47 1.04611 -0.00004 -0.00029 -0.00396 -0.00425 1.04186 D48 3.13609 0.00005 0.00023 -0.00398 -0.00375 3.13234 D49 -0.73622 -0.00014 0.00175 -0.00666 -0.00491 -0.74113 D50 1.43269 0.00000 0.00195 -0.00548 -0.00354 1.42915 D51 -2.79310 -0.00004 0.00173 -0.00529 -0.00356 -2.79666 D52 0.96821 0.00014 -0.00247 0.00002 -0.00246 0.96576 D53 3.07740 0.00001 0.00011 -0.00225 -0.00215 3.07525 D54 -1.12383 -0.00010 -0.00140 -0.00512 -0.00653 -1.13035 D55 3.04936 0.00021 -0.00267 0.00106 -0.00162 3.04774 D56 -1.12464 0.00007 -0.00009 -0.00121 -0.00131 -1.12595 D57 0.95732 -0.00004 -0.00160 -0.00408 -0.00569 0.95163 D58 -1.10902 0.00015 -0.00321 0.00134 -0.00187 -1.11089 D59 1.00017 0.00001 -0.00063 -0.00093 -0.00156 0.99860 D60 3.08213 -0.00010 -0.00214 -0.00380 -0.00594 3.07618 D61 -3.06401 0.00003 0.00420 0.00117 0.00538 -3.05863 D62 1.10498 -0.00002 0.00390 0.00097 0.00486 1.10985 D63 -1.00136 0.00005 0.00378 0.00107 0.00485 -0.99651 D64 2.95218 0.00009 0.00336 0.00463 0.00799 2.96017 D65 -0.19805 0.00012 0.00413 0.00595 0.01008 -0.18797 D66 0.13865 -0.00014 -0.00599 -0.00686 -0.01285 0.12580 D67 -3.01158 -0.00010 -0.00521 -0.00554 -0.01075 -3.02233 D68 -1.00809 -0.00018 0.00103 0.00152 0.00256 -1.00552 D69 -3.12820 -0.00008 -0.00109 0.00429 0.00319 -3.12501 D70 1.08295 -0.00017 0.00066 0.00377 0.00443 1.08738 D71 -3.01967 -0.00009 0.00536 0.00072 0.00609 -3.01358 D72 1.14340 0.00001 0.00324 0.00348 0.00672 1.15012 D73 -0.92863 -0.00007 0.00499 0.00297 0.00795 -0.92068 D74 1.14695 0.00023 0.00283 0.00255 0.00540 1.15235 D75 -0.97317 0.00033 0.00070 0.00531 0.00603 -0.96714 D76 -3.04521 0.00024 0.00245 0.00480 0.00727 -3.03794 D77 -1.26799 0.00006 0.01754 -0.00546 0.01217 -1.25582 D78 1.84626 -0.00004 0.01028 -0.00790 0.00248 1.84874 D79 0.81691 -0.00001 0.01630 -0.00500 0.01118 0.82809 D80 -2.35202 -0.00012 0.00904 -0.00744 0.00148 -2.35053 D81 2.93267 0.00004 0.01756 -0.00330 0.01430 2.94698 D82 -0.23626 -0.00006 0.01030 -0.00574 0.00461 -0.23165 D83 -1.43334 0.00026 0.00432 0.00911 0.01344 -1.41990 D84 2.72057 -0.00000 0.00406 0.00752 0.01156 2.73213 D85 0.53824 0.00003 -0.00098 0.00727 0.00630 0.54454 D86 3.03420 0.00010 -0.00348 0.00412 0.00064 3.03484 D87 0.95210 0.00006 -0.00363 0.00431 0.00068 0.95279 D88 -1.13513 0.00011 -0.00367 0.00492 0.00125 -1.13388 D89 0.95158 -0.00001 -0.00376 0.00279 -0.00098 0.95060 D90 -1.13052 -0.00005 -0.00392 0.00298 -0.00094 -1.13145 D91 3.06544 -0.00000 -0.00396 0.00358 -0.00038 3.06507 D92 -1.14935 -0.00001 -0.00412 0.00314 -0.00099 -1.15034 D93 3.05174 -0.00005 -0.00428 0.00333 -0.00095 3.05079 D94 0.96451 -0.00000 -0.00432 0.00393 -0.00038 0.96413 D95 -2.86194 0.00004 0.00870 -0.00483 0.00387 -2.85807 D96 -0.73575 -0.00007 0.00773 -0.00396 0.00377 -0.73198 D97 1.34390 -0.00002 0.00841 -0.00450 0.00391 1.34781 D98 2.34797 0.00005 -0.00041 0.00318 0.00278 2.35075 D99 -1.89703 0.00008 -0.00018 0.00330 0.00312 -1.89391 D100 0.22086 0.00002 -0.00089 0.00316 0.00227 0.22313 D101 -0.78507 0.00001 -0.00118 0.00188 0.00071 -0.78436 D102 1.25312 0.00004 -0.00095 0.00200 0.00105 1.25417 D103 -2.91218 -0.00002 -0.00166 0.00186 0.00020 -2.91198 D104 3.10624 -0.00017 -0.00946 -0.00596 -0.01544 3.09081 D105 -0.00743 -0.00006 -0.00217 -0.00348 -0.00564 -0.01308 D106 -2.96746 0.00008 -0.00251 0.00912 0.00661 -2.96085 D107 -0.90308 0.00016 -0.00193 0.00897 0.00704 -0.89604 D108 1.21739 0.00011 -0.00208 0.00868 0.00659 1.22399 Item Value Threshold Converged? Maximum Force 0.001263 0.002500 YES RMS Force 0.000180 0.001667 YES Maximum Displacement 0.066519 0.010000 NO RMS Displacement 0.012201 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546948 0.000000 3 O 1.446361 2.473096 0.000000 4 C 1.538003 2.567321 2.354031 0.000000 5 C 2.540003 1.534103 2.874527 3.905211 0.000000 6 N 2.463177 1.455550 3.737166 3.100271 2.453725 7 C 2.430493 2.916798 1.422675 3.692572 2.508712 8 C 2.542949 3.909660 3.003612 1.536276 5.082559 9 O 2.433802 3.095527 2.643187 1.420923 4.347436 10 C 2.909314 2.520517 2.419915 4.244207 1.533717 11 O 3.760324 2.382429 4.155859 4.925109 1.422791 12 C 3.490714 2.485479 4.758383 3.625368 3.573908 13 C 3.685330 4.308339 2.313983 4.623963 3.918392 14 O 2.916282 3.495733 2.345607 4.292389 2.916439 15 C 3.901021 5.085926 4.339584 2.533948 6.400976 16 O 2.892791 4.182916 3.646354 2.392352 5.243427 17 C 4.759699 3.821071 6.106952 4.889531 4.676571 18 O 3.776411 2.842669 4.872107 3.582318 4.053534 19 O 4.199213 4.610386 2.841605 4.904831 4.323015 20 O 4.492453 5.296364 3.163460 5.391256 4.869999 21 O 4.898824 6.225416 5.225374 3.743684 7.436432 22 H 1.094564 2.177238 2.079777 2.166396 2.874077 23 H 2.167014 1.094368 2.806711 2.696203 2.158721 24 H 2.151018 2.674544 3.295908 1.093808 4.169283 25 H 2.825108 2.156196 3.269807 4.294186 1.102541 26 H 2.950887 2.116439 4.194690 3.788529 2.611233 27 H 2.777272 4.274808 2.682352 2.164538 5.219263 28 H 2.430704 3.193520 2.083713 1.926334 4.169443 29 H 3.906424 3.476280 3.360464 5.302315 2.173972 30 H 3.284856 2.787234 2.690877 4.344761 2.156090 31 H 4.474063 3.229075 4.703824 5.752113 1.951450 32 H 3.450314 4.298215 2.678787 4.633347 3.864096 33 H 4.167379 5.112218 4.895085 2.727323 6.543965 34 H 4.237000 5.348241 4.428650 2.825706 6.645753 35 H 3.830308 5.152075 4.440627 3.203413 6.199187 36 H 5.299114 4.551183 6.677998 5.120955 5.592045 37 H 5.497815 4.337236 6.754617 5.741991 4.959723 38 H 4.820995 4.021430 6.200397 5.120248 4.715906 39 H 5.060972 5.569995 3.652962 5.663498 5.280222 40 H 5.728752 6.976347 6.101200 4.461302 8.257190 6 7 8 9 10 6 N 0.000000 7 C 4.218642 0.000000 8 C 4.333884 4.323506 0.000000 9 O 3.892097 3.976134 2.435415 0.000000 10 C 3.803055 1.528753 5.262930 4.392919 0.000000 11 O 2.855890 3.775598 6.255743 5.186556 2.445807 12 C 1.373736 5.393368 4.915840 4.172805 4.877474 13 C 5.680973 1.543888 5.017202 4.581647 2.590779 14 O 4.487651 1.396193 4.650059 4.936005 2.374208 15 C 5.360177 5.722052 1.524920 2.908589 6.600379 16 O 4.266813 4.727261 1.423617 3.650724 5.656973 17 C 2.444403 6.660959 5.985074 5.582603 6.117355 18 O 2.281672 5.648699 4.971334 3.718455 5.120326 19 O 6.060257 2.415639 5.478328 4.466661 2.923358 20 O 6.589215 2.420434 5.485038 5.471491 3.608054 21 O 6.459685 6.509860 2.358578 4.246136 7.575241 22 H 2.651166 2.743747 2.645430 3.357161 3.382689 23 H 2.059014 3.377994 4.197546 2.712950 2.824531 24 H 2.684705 4.523221 2.149430 2.027025 4.833987 25 H 2.652723 2.759651 5.256035 5.012071 2.154412 26 H 1.010914 4.462159 4.818034 4.748920 4.060384 27 H 4.974467 3.918108 1.102774 2.719465 5.086342 28 H 4.275323 3.341886 2.743943 0.973187 3.884924 29 H 4.612663 2.157454 6.242619 5.478810 1.096455 30 H 4.145968 2.155615 5.486909 4.140291 1.093695 31 H 3.699251 4.044510 7.010323 6.028434 2.632081 32 H 5.293645 1.919649 4.697678 5.253878 3.182824 33 H 5.113300 6.276885 2.155545 3.175019 6.967911 34 H 5.808132 5.832869 2.166641 2.634739 6.676879 35 H 5.207245 5.516137 1.920426 4.321016 6.547541 36 H 3.234262 7.397703 6.098805 5.768088 6.969105 37 H 3.078809 7.171973 6.943063 6.293257 6.414730 38 H 2.568614 6.655345 6.049007 6.032019 6.205327 39 H 7.016216 3.246327 6.074380 5.158527 3.848080 40 H 7.126053 7.419537 3.206122 4.835216 8.437303 11 12 13 14 15 11 O 0.000000 12 C 3.574921 0.000000 13 C 5.023029 6.772598 0.000000 14 O 4.239627 5.810032 2.384220 0.000000 15 C 7.455995 5.617936 6.266957 6.152011 0.000000 16 O 6.446860 4.958249 5.627252 4.648332 2.410122 17 C 4.508547 1.522441 8.111912 6.866881 6.597396 18 O 3.979560 1.222618 6.865810 6.317380 5.453473 19 O 5.184147 6.966367 1.341951 3.578602 6.538218 20 O 6.034756 7.752084 1.211472 2.662738 6.726997 21 O 8.592998 6.816511 6.937029 6.726716 1.433188 22 H 4.167078 3.827427 4.061317 2.669872 4.107511 23 H 2.568750 2.523813 4.538342 4.262735 5.156502 24 H 4.988006 2.883481 5.599168 5.032721 2.763547 25 H 2.080493 3.932319 4.237052 2.599170 6.664358 26 H 3.010729 2.050333 5.992174 4.427453 5.937110 27 H 6.488010 5.709130 4.321167 4.261708 2.144364 28 H 5.094850 4.762187 3.722438 4.427854 3.426501 29 H 2.754154 5.713524 2.884911 2.592637 7.623100 30 H 2.658421 4.990267 2.783628 3.314414 6.672386 31 H 0.970124 4.470485 5.188167 4.356119 8.278210 32 H 5.198113 6.599195 2.312618 0.975706 6.158635 33 H 7.465566 5.136898 6.999095 6.699046 1.100585 34 H 7.643087 5.995368 6.181552 6.471985 1.096299 35 H 7.417638 5.828063 6.274103 5.375654 2.390927 36 H 5.495717 2.140725 8.802360 7.646251 6.466976 37 H 4.469395 2.142871 8.612269 7.424086 7.576108 38 H 4.687715 2.204518 8.163721 6.635147 6.782564 39 H 6.129155 7.916356 1.874174 4.253046 7.047005 40 H 9.356360 7.336463 7.829406 7.678981 1.965883 16 17 18 19 20 16 O 0.000000 17 C 5.745403 0.000000 18 O 5.325550 2.406116 0.000000 19 O 6.336720 8.401660 6.836471 0.000000 20 O 5.964067 9.031585 7.923360 2.255709 0.000000 21 O 2.695577 7.669067 6.777043 7.353094 7.171061 22 H 2.437344 4.841275 4.384282 4.845955 4.644572 23 H 4.758415 4.011047 2.388795 4.518286 5.643209 24 H 2.620092 4.020460 2.855602 5.857199 6.404246 25 H 5.129852 4.783332 4.665048 4.919624 4.981434 26 H 4.470756 2.539928 3.157819 6.540151 6.793810 27 H 2.081280 6.868078 5.746486 4.823995 4.643822 28 H 3.980279 6.223426 4.377710 3.534238 4.619878 29 H 6.537633 6.835946 6.036914 3.282707 3.700029 30 H 6.112961 6.340834 4.974768 2.581639 3.945271 31 H 7.142939 5.266597 4.928997 5.396927 6.116340 32 H 4.696444 7.665161 7.066672 3.637567 2.150632 33 H 2.700412 5.963894 4.948247 7.242031 7.558140 34 H 3.360159 7.108603 5.626534 6.240602 6.692886 35 H 0.973376 6.529057 6.160159 6.997771 6.481422 36 H 5.871771 1.093014 2.644370 9.051489 9.715514 37 H 6.771742 1.095552 2.802178 8.822191 9.583896 38 H 5.563553 1.094814 3.305445 8.619624 8.983235 39 H 6.970394 9.359755 7.752095 0.976577 2.303460 40 H 3.529346 8.116443 7.217212 8.169282 8.081608 21 22 23 24 25 21 O 0.000000 22 H 4.858918 0.000000 23 H 6.434078 3.065008 0.000000 24 H 4.012023 2.601415 2.765149 0.000000 25 H 7.552211 2.722447 3.057593 4.524947 0.000000 26 H 6.895043 2.776042 2.935752 3.412999 2.392154 27 H 2.631653 2.898364 4.563649 3.058974 5.394501 28 H 4.611807 3.389594 2.852252 2.795260 4.862807 29 H 8.531117 4.209620 3.825277 5.884089 2.473671 30 H 7.756911 4.018568 2.649547 4.935207 3.056934 31 H 9.361996 4.772062 3.487635 5.881126 2.302381 32 H 6.557422 3.142226 5.018726 5.474019 3.559401 33 H 2.094096 4.367319 5.141843 2.501890 6.811671 34 H 2.103632 4.671776 5.217897 3.190991 7.060473 35 H 2.135672 3.364555 5.694185 3.408688 6.053345 36 H 7.510272 5.399782 4.633388 4.119215 5.738720 37 H 8.699478 5.652617 4.409472 4.929721 5.123711 38 H 7.711799 4.656403 4.478193 4.317034 4.566182 39 H 7.755717 5.660872 5.464480 6.659676 5.829844 40 H 0.968158 5.731722 7.108898 4.588758 8.407214 26 27 28 29 30 26 H 0.000000 27 H 5.427343 0.000000 28 H 5.070098 2.639730 0.000000 29 H 4.701021 5.998281 4.927629 0.000000 30 H 4.611388 5.308909 3.581653 1.776286 0.000000 31 H 3.671653 7.156834 5.843283 2.531806 2.949230 32 H 5.249047 4.121323 4.676669 3.353464 4.005778 33 H 5.704313 3.055709 3.918631 8.017233 7.028408 34 H 6.503611 2.450720 3.073923 7.717058 6.580902 35 H 5.381469 2.398874 4.645532 7.406833 6.997292 36 H 3.441644 7.075890 6.528064 7.760764 7.129606 37 H 3.136344 7.778829 6.881200 7.036416 6.570955 38 H 2.240985 6.909694 6.616949 6.843059 6.607946 39 H 7.489696 5.302607 4.193231 4.075668 3.513354 40 H 7.593331 3.546331 5.283197 9.418259 8.563567 31 32 33 34 35 31 H 0.000000 32 H 5.308620 0.000000 33 H 8.340764 6.830449 0.000000 34 H 8.473613 6.465947 1.785348 0.000000 35 H 8.103132 5.287284 2.747254 3.409469 0.000000 36 H 6.297661 8.385301 5.687091 6.983014 6.554751 37 H 5.141181 8.284856 6.955131 8.013298 7.583928 38 H 5.339492 7.411262 6.199972 7.424708 6.317914 39 H 6.291134 4.128232 7.832943 6.674791 7.547759 40 H 10.160036 7.522416 2.291864 2.418440 2.928066 36 37 38 39 40 36 H 0.000000 37 H 1.764940 0.000000 38 H 1.783042 1.779723 0.000000 39 H 9.987888 9.791955 9.574747 0.000000 40 H 7.836292 9.147707 8.207791 8.550667 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130425 0.086818 -0.296690 2 6 0 0.309494 -1.407559 0.060828 3 8 0 -1.161258 0.579529 0.128458 4 6 0 1.135991 0.994676 0.431379 5 6 0 -0.897811 -2.233382 -0.401670 6 7 0 1.532665 -1.924132 -0.535518 7 6 0 -2.288342 -0.145988 -0.348314 8 6 0 1.213586 2.386103 -0.215191 9 8 0 0.810816 1.096101 1.810870 10 6 0 -2.202984 -1.604522 0.101664 11 8 0 -0.725042 -3.553280 0.100678 12 6 0 2.622843 -2.304273 0.208898 13 6 0 -3.471293 0.650110 0.243668 14 8 0 -2.395225 -0.118704 -1.740143 15 6 0 2.206282 3.290226 0.507650 16 8 0 1.621255 2.214830 -1.568393 17 6 0 3.704982 -3.044525 -0.564940 18 8 0 2.727850 -2.063894 1.403045 19 8 0 -3.608846 0.496544 1.569688 20 8 0 -4.172392 1.371213 -0.431710 21 8 0 2.284839 4.486434 -0.277808 22 1 0 0.227678 0.224245 -1.378228 23 1 0 0.419777 -1.504702 1.145283 24 1 0 2.125073 0.531069 0.374800 25 1 0 -0.916268 -2.242996 -1.504015 26 1 0 1.475823 -2.252869 -1.489798 27 1 0 0.218700 2.859909 -0.172529 28 1 0 -0.156234 1.199678 1.845200 29 1 0 -3.067335 -2.156919 -0.285594 30 1 0 -2.225306 -1.650468 1.194165 31 1 0 -1.445094 -4.100406 -0.250488 32 1 0 -2.816013 0.730323 -1.972720 33 1 0 3.185344 2.789889 0.556497 34 1 0 1.864307 3.494551 1.529010 35 1 0 1.909855 3.098480 -1.857069 36 1 0 4.678871 -2.632040 -0.289120 37 1 0 3.696069 -4.097804 -0.263678 38 1 0 3.586039 -2.989570 -1.651886 39 1 0 -4.347540 1.072659 1.845595 40 1 0 3.022575 5.019612 0.052034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2995439 0.2655310 0.1650674 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1947.0951327600 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34976313 A.U. after 11 cycles Convg = 0.6203D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000503774 RMS 0.000101425 Step number 21 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.16D+00 RLast= 8.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00242 0.00411 0.00451 0.00487 Eigenvalues --- 0.00517 0.00597 0.00887 0.01179 0.01198 Eigenvalues --- 0.01346 0.01422 0.01502 0.01647 0.02137 Eigenvalues --- 0.02279 0.02583 0.02755 0.03045 0.03555 Eigenvalues --- 0.04165 0.04300 0.04303 0.04386 0.04627 Eigenvalues --- 0.04765 0.04828 0.05093 0.05163 0.05181 Eigenvalues --- 0.05678 0.05808 0.05846 0.06136 0.06174 Eigenvalues --- 0.06946 0.07206 0.07380 0.07408 0.07792 Eigenvalues --- 0.07851 0.08055 0.08640 0.09044 0.11104 Eigenvalues --- 0.11449 0.11604 0.13482 0.14593 0.15128 Eigenvalues --- 0.15348 0.15688 0.15868 0.15992 0.16006 Eigenvalues --- 0.16022 0.16098 0.16116 0.16310 0.16447 Eigenvalues --- 0.17029 0.17460 0.17819 0.18339 0.19309 Eigenvalues --- 0.19836 0.20050 0.21148 0.21914 0.23503 Eigenvalues --- 0.24718 0.24938 0.25091 0.25889 0.26487 Eigenvalues --- 0.26675 0.27185 0.27449 0.28476 0.29780 Eigenvalues --- 0.31029 0.34080 0.34250 0.34308 0.34398 Eigenvalues --- 0.34406 0.34484 0.34530 0.34540 0.34569 Eigenvalues --- 0.34588 0.34676 0.34697 0.35918 0.37292 Eigenvalues --- 0.38024 0.39234 0.41314 0.41353 0.41637 Eigenvalues --- 0.41956 0.42811 0.45681 0.51290 0.51334 Eigenvalues --- 0.51403 0.51491 0.51969 0.61292 0.65027 Eigenvalues --- 0.72130 0.82204 0.93920 1.011521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.417 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.10226 -0.07851 -0.03545 0.08613 -0.06359 DIIS coeff's: -0.00143 0.00627 0.02833 -0.04401 Cosine: 0.732 > 0.500 Length: 1.825 GDIIS step was calculated using 9 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01051827 RMS(Int)= 0.00013615 Iteration 2 RMS(Cart)= 0.00015020 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92331 0.00008 0.00007 0.00018 0.00026 2.92357 R2 2.73323 -0.00019 0.00007 -0.00037 -0.00028 2.73294 R3 2.90640 -0.00003 -0.00024 -0.00019 -0.00044 2.90597 R4 2.06843 0.00010 0.00006 0.00032 0.00038 2.06881 R5 2.89903 0.00001 0.00006 0.00028 0.00035 2.89939 R6 2.75059 -0.00018 0.00036 -0.00059 -0.00022 2.75037 R7 2.06806 -0.00007 0.00007 -0.00023 -0.00016 2.06789 R8 2.68847 -0.00013 0.00168 0.00062 0.00229 2.69076 R9 2.90314 -0.00012 0.00007 -0.00051 -0.00044 2.90270 R10 2.68515 -0.00008 -0.00014 0.00003 -0.00012 2.68504 R11 2.06700 0.00007 -0.00000 0.00022 0.00022 2.06721 R12 2.89830 0.00018 0.00005 0.00072 0.00076 2.89906 R13 2.68868 -0.00009 -0.00002 -0.00033 -0.00035 2.68833 R14 2.08350 0.00001 -0.00017 0.00009 -0.00008 2.08342 R15 2.59598 0.00006 0.00025 0.00002 0.00027 2.59625 R16 1.91035 0.00002 -0.00002 0.00004 0.00003 1.91038 R17 2.88893 0.00015 -0.00010 -0.00080 -0.00090 2.88802 R18 2.91752 -0.00043 0.00044 -0.00062 -0.00018 2.91734 R19 2.63842 -0.00050 -0.00175 -0.00057 -0.00232 2.63611 R20 2.88168 -0.00002 -0.00003 -0.00016 -0.00019 2.88149 R21 2.69025 -0.00005 0.00009 -0.00015 -0.00006 2.69018 R22 2.08394 0.00002 -0.00002 0.00009 0.00008 2.08402 R23 1.83906 0.00002 -0.00001 -0.00002 -0.00003 1.83903 R24 2.07200 0.00013 0.00002 0.00034 0.00036 2.07236 R25 2.06678 -0.00004 -0.00002 -0.00026 -0.00028 2.06650 R26 1.83327 -0.00000 0.00003 -0.00003 0.00000 1.83327 R27 2.87700 0.00006 0.00025 0.00020 0.00044 2.87744 R28 2.31041 -0.00007 -0.00003 -0.00013 -0.00016 2.31025 R29 2.53592 -0.00018 -0.00001 0.00009 0.00009 2.53601 R30 2.28935 0.00000 0.00023 -0.00021 0.00002 2.28937 R31 1.84382 0.00010 0.00049 0.00010 0.00059 1.84441 R32 2.70833 0.00002 -0.00012 0.00003 -0.00009 2.70824 R33 2.07980 0.00001 0.00001 -0.00002 -0.00001 2.07980 R34 2.07170 -0.00001 0.00008 -0.00002 0.00006 2.07176 R35 1.83941 -0.00003 -0.00003 -0.00004 -0.00008 1.83934 R36 2.06550 -0.00003 -0.00008 -0.00006 -0.00014 2.06536 R37 2.07029 0.00001 0.00002 0.00001 0.00003 2.07033 R38 2.06890 0.00002 0.00001 0.00006 0.00007 2.06897 R39 1.84546 0.00011 0.00018 0.00022 0.00039 1.84586 R40 1.82955 -0.00003 0.00006 -0.00006 -0.00000 1.82955 A1 1.94392 0.00005 0.00022 -0.00002 0.00023 1.94415 A2 1.96615 -0.00012 0.00006 -0.00020 -0.00014 1.96601 A3 1.91704 0.00004 -0.00012 0.00001 -0.00012 1.91692 A4 1.81693 0.00001 -0.00004 0.00057 0.00051 1.81745 A5 1.90395 -0.00003 0.00001 -0.00049 -0.00048 1.90346 A6 1.91298 0.00005 -0.00013 0.00013 0.00001 1.91299 A7 1.93825 -0.00006 0.00002 -0.00044 -0.00041 1.93784 A8 1.92349 -0.00000 -0.00013 -0.00014 -0.00027 1.92322 A9 1.90332 0.00001 0.00018 0.00020 0.00038 1.90370 A10 1.92493 0.00007 -0.00016 0.00100 0.00083 1.92576 A11 1.90739 0.00003 -0.00002 0.00055 0.00053 1.90792 A12 1.86482 -0.00006 0.00012 -0.00119 -0.00108 1.86375 A13 2.02114 0.00002 -0.00052 -0.00056 -0.00108 2.02006 A14 1.94810 0.00005 0.00020 -0.00005 0.00015 1.94825 A15 1.93060 -0.00005 -0.00011 0.00040 0.00029 1.93089 A16 1.89287 0.00002 -0.00022 0.00020 -0.00003 1.89285 A17 1.93425 -0.00001 -0.00019 0.00026 0.00007 1.93432 A18 1.89277 -0.00005 0.00031 -0.00080 -0.00049 1.89228 A19 1.86232 0.00003 0.00001 -0.00003 -0.00002 1.86229 A20 1.92842 -0.00000 -0.00010 0.00008 -0.00002 1.92840 A21 1.87274 0.00005 0.00020 0.00031 0.00051 1.87325 A22 1.89578 0.00000 0.00021 -0.00024 -0.00003 1.89575 A23 1.94748 -0.00004 -0.00014 -0.00057 -0.00072 1.94676 A24 1.89384 -0.00002 -0.00021 0.00013 -0.00009 1.89375 A25 1.92512 0.00001 0.00006 0.00030 0.00036 1.92548 A26 2.14490 -0.00001 0.00038 0.00041 0.00079 2.14569 A27 2.04307 0.00002 -0.00008 0.00107 0.00099 2.04406 A28 2.05575 0.00003 -0.00024 0.00129 0.00105 2.05681 A29 1.92162 -0.00001 -0.00055 -0.00043 -0.00095 1.92066 A30 1.78806 0.00025 -0.00306 0.00011 -0.00290 1.78516 A31 1.96574 -0.00002 0.00238 0.00038 0.00281 1.96855 A32 2.00631 -0.00046 0.00019 -0.00009 0.00004 2.00636 A33 1.89267 0.00007 -0.00105 -0.00037 -0.00146 1.89121 A34 1.88968 0.00017 0.00215 0.00047 0.00267 1.89235 A35 1.95021 0.00003 -0.00003 0.00016 0.00013 1.95034 A36 1.88131 -0.00007 0.00026 -0.00063 -0.00037 1.88094 A37 1.90423 -0.00001 -0.00007 -0.00008 -0.00016 1.90408 A38 1.91292 0.00001 0.00003 0.00002 0.00005 1.91297 A39 1.89043 -0.00001 -0.00015 0.00025 0.00010 1.89053 A40 1.92496 0.00003 -0.00004 0.00028 0.00024 1.92521 A41 1.84341 -0.00002 -0.00001 0.00009 0.00009 1.84350 A42 1.91996 -0.00010 -0.00049 -0.00006 -0.00054 1.91942 A43 1.92662 -0.00002 -0.00081 -0.00049 -0.00128 1.92534 A44 1.90494 0.00003 0.00034 -0.00001 0.00031 1.90525 A45 1.90995 -0.00001 -0.00070 -0.00002 -0.00073 1.90922 A46 1.91024 0.00004 0.00111 -0.00002 0.00110 1.91134 A47 1.89183 0.00007 0.00058 0.00061 0.00119 1.89302 A48 1.88101 -0.00002 -0.00021 -0.00006 -0.00026 1.88074 A49 2.00776 -0.00008 -0.00001 -0.00040 -0.00041 2.00735 A50 2.14483 0.00009 -0.00001 0.00038 0.00037 2.14520 A51 2.13058 -0.00002 0.00003 0.00002 0.00005 2.13062 A52 1.98058 -0.00012 -0.00206 -0.00064 -0.00263 1.97795 A53 2.13719 -0.00034 0.00158 -0.00041 0.00123 2.13842 A54 2.16477 0.00047 0.00032 0.00112 0.00150 2.16628 A55 1.86256 -0.00012 -0.00079 -0.00014 -0.00093 1.86163 A56 1.84498 -0.00003 0.00014 -0.00052 -0.00038 1.84460 A57 1.90774 -0.00002 0.00009 -0.00008 0.00001 1.90775 A58 1.92736 0.00002 -0.00027 0.00016 -0.00011 1.92724 A59 1.93371 0.00005 -0.00002 0.00050 0.00048 1.93419 A60 1.95209 -0.00003 0.00010 -0.00018 -0.00008 1.95202 A61 1.89745 0.00000 -0.00004 0.00011 0.00008 1.89752 A62 1.83132 0.00001 0.00012 -0.00002 0.00010 1.83142 A63 1.89818 -0.00004 0.00028 -0.00038 -0.00009 1.89808 A64 1.89854 -0.00003 -0.00030 -0.00000 -0.00031 1.89824 A65 1.98560 0.00003 -0.00019 0.00026 0.00007 1.98566 A66 1.87620 0.00004 0.00020 0.00022 0.00042 1.87662 A67 1.90540 0.00001 0.00018 0.00005 0.00023 1.90563 A68 1.89693 -0.00002 -0.00014 -0.00015 -0.00029 1.89664 A69 1.86418 0.00013 0.00098 0.00028 0.00126 1.86544 A70 1.89094 -0.00002 -0.00011 -0.00006 -0.00017 1.89078 D1 0.86789 0.00000 -0.00042 0.00062 0.00021 0.86810 D2 3.00633 0.00006 -0.00070 0.00149 0.00080 3.00712 D3 -1.23500 -0.00001 -0.00053 0.00008 -0.00044 -1.23544 D4 2.90199 -0.00003 -0.00029 0.00120 0.00092 2.90291 D5 -1.24276 0.00002 -0.00056 0.00207 0.00151 -1.24125 D6 0.79909 -0.00005 -0.00039 0.00066 0.00027 0.79937 D7 -1.24341 -0.00002 -0.00050 0.00124 0.00075 -1.24266 D8 0.89502 0.00003 -0.00077 0.00211 0.00134 0.89636 D9 2.93688 -0.00004 -0.00060 0.00070 0.00010 2.93698 D10 -0.95805 -0.00008 0.00026 -0.00156 -0.00127 -0.95933 D11 -3.08132 0.00003 0.00010 -0.00166 -0.00155 -3.08287 D12 1.16089 -0.00002 0.00026 -0.00188 -0.00160 1.15929 D13 2.86130 -0.00002 0.00179 -0.00456 -0.00278 2.85852 D14 -1.25954 -0.00003 0.00161 -0.00397 -0.00237 -1.26191 D15 0.77718 -0.00000 0.00143 -0.00366 -0.00225 0.77493 D16 -1.31344 -0.00002 0.00206 -0.00432 -0.00225 -1.31569 D17 0.84890 -0.00002 0.00188 -0.00373 -0.00184 0.84706 D18 2.88562 -0.00000 0.00170 -0.00343 -0.00172 2.88390 D19 0.72124 -0.00003 0.00199 -0.00453 -0.00254 0.71870 D20 2.88358 -0.00003 0.00182 -0.00394 -0.00212 2.88146 D21 -1.36288 -0.00001 0.00163 -0.00364 -0.00200 -1.36489 D22 -0.89840 0.00001 -0.00019 0.00037 0.00017 -0.89823 D23 -3.02506 0.00003 -0.00009 0.00083 0.00074 -3.02432 D24 1.17706 -0.00001 -0.00039 0.00043 0.00004 1.17710 D25 -3.03601 0.00000 0.00007 0.00016 0.00022 -3.03578 D26 1.12052 0.00002 0.00018 0.00061 0.00079 1.12131 D27 -0.96054 -0.00002 -0.00013 0.00021 0.00009 -0.96045 D28 1.20209 0.00002 0.00003 0.00070 0.00073 1.20282 D29 -0.92457 0.00004 0.00014 0.00115 0.00130 -0.92328 D30 -3.00563 -0.00001 -0.00016 0.00075 0.00059 -3.00504 D31 1.95701 0.00005 0.00048 0.00722 0.00770 1.96471 D32 -1.48973 0.00017 0.00093 0.01784 0.01877 -1.47096 D33 -2.17993 0.00002 0.00031 0.00724 0.00756 -2.17236 D34 0.65652 0.00015 0.00077 0.01786 0.01863 0.67516 D35 -0.10864 0.00007 0.00027 0.00775 0.00802 -0.10061 D36 2.72781 0.00019 0.00072 0.01837 0.01910 2.74691 D37 1.02630 0.00011 0.00082 0.00154 0.00234 1.02863 D38 -3.11466 -0.00029 -0.00115 0.00128 0.00025 -3.11441 D39 -1.08843 0.00004 0.00091 0.00206 0.00298 -1.08546 D40 3.13805 -0.00001 -0.00063 0.00348 0.00285 3.14091 D41 -1.04232 -0.00002 -0.00044 0.00320 0.00276 -1.03957 D42 1.04815 -0.00002 -0.00037 0.00312 0.00275 1.05090 D43 0.97777 0.00001 -0.00050 0.00281 0.00232 0.98009 D44 3.08058 0.00001 -0.00031 0.00253 0.00222 3.08280 D45 -1.11213 0.00000 -0.00024 0.00245 0.00221 -1.10992 D46 -1.06095 0.00001 -0.00058 0.00318 0.00260 -1.05835 D47 1.04186 0.00001 -0.00039 0.00289 0.00250 1.04436 D48 3.13234 0.00001 -0.00033 0.00282 0.00249 3.13483 D49 -0.74113 -0.00001 0.00120 -0.00177 -0.00057 -0.74170 D50 1.42915 0.00002 0.00125 -0.00137 -0.00012 1.42903 D51 -2.79666 -0.00003 0.00152 -0.00221 -0.00068 -2.79735 D52 0.96576 0.00002 0.00138 0.00001 0.00140 0.96715 D53 3.07525 -0.00007 -0.00033 -0.00037 -0.00069 3.07456 D54 -1.13035 0.00002 0.00011 0.00007 0.00019 -1.13017 D55 3.04774 0.00005 0.00147 0.00008 0.00156 3.04930 D56 -1.12595 -0.00004 -0.00023 -0.00030 -0.00053 -1.12648 D57 0.95163 0.00005 0.00020 0.00014 0.00035 0.95198 D58 -1.11089 0.00003 0.00131 0.00018 0.00149 -1.10940 D59 0.99860 -0.00006 -0.00039 -0.00021 -0.00059 0.99801 D60 3.07618 0.00003 0.00004 0.00024 0.00028 3.07647 D61 -3.05863 -0.00000 0.00064 0.00169 0.00233 -3.05630 D62 1.10985 -0.00000 0.00072 0.00173 0.00246 1.11231 D63 -0.99651 0.00004 0.00105 0.00175 0.00280 -0.99372 D64 2.96017 0.00005 -0.00101 0.00500 0.00399 2.96416 D65 -0.18797 0.00007 -0.00039 0.00583 0.00543 -0.18253 D66 0.12580 -0.00008 -0.00150 -0.00566 -0.00715 0.11865 D67 -3.02233 -0.00005 -0.00088 -0.00483 -0.00571 -3.02804 D68 -1.00552 -0.00005 -0.00163 -0.00065 -0.00228 -1.00781 D69 -3.12501 0.00005 0.00011 0.00001 0.00011 -3.12490 D70 1.08738 -0.00005 -0.00083 -0.00071 -0.00155 1.08582 D71 -3.01358 -0.00007 0.00245 -0.00044 0.00201 -3.01157 D72 1.15012 0.00003 0.00419 0.00022 0.00441 1.15453 D73 -0.92068 -0.00007 0.00324 -0.00050 0.00275 -0.91793 D74 1.15235 -0.00004 0.00030 -0.00070 -0.00037 1.15198 D75 -0.96714 0.00006 0.00204 -0.00004 0.00203 -0.96511 D76 -3.03794 -0.00004 0.00110 -0.00076 0.00037 -3.03757 D77 -1.25582 -0.00015 -0.02847 -0.00017 -0.02868 -1.28450 D78 1.84874 0.00014 -0.02722 0.00182 -0.02542 1.82332 D79 0.82809 -0.00024 -0.03100 -0.00067 -0.03172 0.79637 D80 -2.35053 0.00005 -0.02974 0.00132 -0.02847 -2.37900 D81 2.94698 -0.00033 -0.03080 -0.00086 -0.03159 2.91539 D82 -0.23165 -0.00003 -0.02954 0.00112 -0.02833 -0.25998 D83 -1.41990 -0.00011 0.04212 0.00006 0.04213 -1.37778 D84 2.73213 -0.00013 0.04192 0.00061 0.04252 2.77465 D85 0.54454 0.00028 0.04097 0.00067 0.04169 0.58623 D86 3.03484 0.00001 0.00163 0.00328 0.00492 3.03976 D87 0.95279 -0.00002 0.00154 0.00303 0.00456 0.95735 D88 -1.13388 -0.00003 0.00169 0.00284 0.00453 -1.12935 D89 0.95060 0.00007 0.00130 0.00396 0.00526 0.95586 D90 -1.13145 0.00003 0.00120 0.00370 0.00490 -1.12655 D91 3.06507 0.00003 0.00136 0.00352 0.00487 3.06994 D92 -1.15034 0.00002 0.00142 0.00345 0.00487 -1.14547 D93 3.05079 -0.00001 0.00132 0.00319 0.00451 3.05531 D94 0.96413 -0.00002 0.00148 0.00301 0.00449 0.96861 D95 -2.85807 -0.00006 -0.00124 -0.00312 -0.00436 -2.86243 D96 -0.73198 -0.00005 -0.00110 -0.00329 -0.00439 -0.73637 D97 1.34781 -0.00003 -0.00129 -0.00280 -0.00409 1.34372 D98 2.35075 0.00004 0.00355 0.00251 0.00606 2.35680 D99 -1.89391 0.00005 0.00377 0.00256 0.00633 -1.88758 D100 0.22313 0.00003 0.00324 0.00255 0.00579 0.22891 D101 -0.78436 0.00002 0.00293 0.00169 0.00462 -0.77974 D102 1.25417 0.00003 0.00316 0.00174 0.00490 1.25907 D103 -2.91198 0.00000 0.00262 0.00173 0.00435 -2.90763 D104 3.09081 0.00026 0.00279 -0.00036 0.00241 3.09322 D105 -0.01308 -0.00002 0.00143 -0.00235 -0.00090 -0.01398 D106 -2.96085 0.00010 -0.00376 0.00800 0.00424 -2.95661 D107 -0.89604 0.00009 -0.00359 0.00787 0.00428 -0.89176 D108 1.22399 0.00011 -0.00358 0.00823 0.00466 1.22864 Item Value Threshold Converged? Maximum Force 0.000504 0.002500 YES RMS Force 0.000101 0.001667 YES Maximum Displacement 0.056451 0.010000 NO RMS Displacement 0.010526 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547086 0.000000 3 O 1.446211 2.473285 0.000000 4 C 1.537772 2.567125 2.354201 0.000000 5 C 2.539915 1.534291 2.874561 3.905060 0.000000 6 N 2.462962 1.455432 3.737036 3.098866 2.454495 7 C 2.430568 2.917172 1.423888 3.693434 2.508178 8 C 2.542696 3.909021 3.005320 1.536043 5.082157 9 O 2.433802 3.096909 2.642859 1.420862 4.348893 10 C 2.909135 2.520980 2.419688 4.244309 1.534116 11 O 3.760442 2.382883 4.155576 4.925370 1.422605 12 C 3.494456 2.486031 4.761159 3.630684 3.572236 13 C 3.683390 4.307440 2.312131 4.622369 3.917893 14 O 2.916848 3.494666 2.347800 4.293742 2.913353 15 C 3.900715 5.084949 4.342141 2.533785 6.400568 16 O 2.890609 4.179740 3.645792 2.391813 5.239685 17 C 4.760181 3.821643 6.107518 4.889749 4.676965 18 O 3.785660 2.843564 4.879219 3.598232 4.048647 19 O 4.207910 4.610335 2.853300 4.922712 4.311961 20 O 4.481543 5.292993 3.151098 5.374349 4.875093 21 O 4.898188 6.224593 5.226034 3.743457 7.435579 22 H 1.094766 2.177420 2.079451 2.166350 2.873540 23 H 2.167348 1.094281 2.807432 2.696468 2.159212 24 H 2.150880 2.673385 3.295876 1.093922 4.168331 25 H 2.824914 2.156311 3.269778 4.293644 1.102500 26 H 2.942972 2.116959 4.189611 3.776965 2.618813 27 H 2.778240 4.275866 2.685538 2.164249 5.220946 28 H 2.431127 3.196178 2.083658 1.926331 4.172291 29 H 3.905961 3.476287 3.360470 5.302290 2.173536 30 H 3.284654 2.787787 2.690376 4.345134 2.156558 31 H 4.473797 3.229263 4.703688 5.752125 1.951109 32 H 3.424098 4.280470 2.661473 4.604421 3.857155 33 H 4.167611 5.111799 4.898238 2.729265 6.543619 34 H 4.236112 5.346241 4.431869 2.823393 6.645332 35 H 3.827824 5.149007 4.439297 3.203473 6.194891 36 H 5.303050 4.552245 6.680982 5.124464 5.592684 37 H 5.497280 4.336568 6.754479 5.744976 4.955482 38 H 4.816909 4.022168 6.197568 5.111744 4.720967 39 H 5.067353 5.568932 3.661019 5.677121 5.271214 40 H 5.727775 6.974882 6.102751 4.460997 8.255887 6 7 8 9 10 6 N 0.000000 7 C 4.218681 0.000000 8 C 4.330993 4.325397 0.000000 9 O 3.892431 3.977788 2.435232 0.000000 10 C 3.803878 1.528276 5.263660 4.394134 0.000000 11 O 2.857758 3.774637 6.255534 5.188742 2.445398 12 C 1.373877 5.394587 4.920092 4.179111 4.876898 13 C 5.679921 1.543790 5.017469 4.579972 2.590330 14 O 4.486413 1.394967 4.653117 4.937538 2.371595 15 C 5.355724 5.725180 1.524819 2.909769 6.601975 16 O 4.261797 4.725571 1.423584 3.650362 5.654387 17 C 2.444404 6.661065 5.982400 5.585463 6.118353 18 O 2.281954 5.651765 4.987959 3.734505 5.117316 19 O 6.060297 2.413520 5.503749 4.487590 2.906697 20 O 6.585589 2.421161 5.465280 5.453014 3.615975 21 O 6.456747 6.510831 2.358122 4.245317 7.575282 22 H 2.651439 2.742394 2.644398 3.357077 3.381916 23 H 2.058052 3.379627 4.197776 2.715412 2.825688 24 H 2.682284 4.523564 2.148945 2.027040 4.833414 25 H 2.653647 2.758305 5.254806 5.012913 2.154665 26 H 1.010929 4.460330 4.801430 4.742661 4.065662 27 H 4.973455 3.922079 1.102814 2.718172 5.089031 28 H 4.276808 3.344473 2.743784 0.973173 3.887465 29 H 4.612941 2.156638 6.243156 5.480310 1.096643 30 H 4.146808 2.155886 5.488186 4.141994 1.093546 31 H 3.700229 4.043467 7.009750 6.030860 2.632361 32 H 5.271583 1.918171 4.665339 5.231246 3.187361 33 H 5.108535 6.279974 2.155460 3.180634 6.969949 34 H 5.802047 5.837763 2.166491 2.633270 6.679280 35 H 5.202476 5.513223 1.920436 4.321473 6.544152 36 H 3.235919 7.400143 6.101756 5.770885 6.969993 37 H 3.076111 7.169037 6.942431 6.301981 6.412582 38 H 2.569152 6.654856 6.034880 6.027240 6.209648 39 H 7.015526 3.245653 6.096605 5.172838 3.835324 40 H 7.121215 7.421404 3.205353 4.835990 8.437940 11 12 13 14 15 11 O 0.000000 12 C 3.571725 0.000000 13 C 5.022099 6.772754 0.000000 14 O 4.235627 5.809734 2.385459 0.000000 15 C 7.455773 5.621056 6.269170 6.155615 0.000000 16 O 6.443399 4.961007 5.624835 4.647940 2.410056 17 C 4.510649 1.522675 8.111263 6.864594 6.592417 18 O 3.968445 1.222534 6.867765 6.319365 5.471426 19 O 5.167731 6.968931 1.341996 3.574840 6.569744 20 O 6.042031 7.748549 1.211485 2.670290 6.706791 21 O 8.592541 6.821778 6.936333 6.729299 1.433139 22 H 4.166960 3.831808 4.058702 2.669502 4.106066 23 H 2.569266 2.523100 4.538402 4.262470 5.156757 24 H 4.987426 2.888766 5.597345 5.033452 2.761828 25 H 2.080556 3.930922 4.236380 2.595285 6.662708 26 H 3.025853 2.051102 5.989697 4.422591 5.918524 27 H 6.489679 5.714105 4.323162 4.267606 2.144380 28 H 5.098408 4.768555 3.721133 4.430041 3.428151 29 H 2.752912 5.711564 2.885946 2.588507 7.624646 30 H 2.658283 4.989789 2.782995 3.312436 6.675025 31 H 0.970125 4.466286 5.188136 4.351053 8.277815 32 H 5.194621 6.578433 2.327074 0.976018 6.127884 33 H 7.465826 5.140649 7.001610 6.701185 1.100581 34 H 7.642322 5.995346 6.186208 6.477481 1.096330 35 H 7.413908 5.831936 6.270419 5.373567 2.392634 36 H 5.495060 2.140807 8.803210 7.648811 6.466629 37 H 4.467125 2.142864 8.609940 7.415451 7.576019 38 H 4.698693 2.204803 8.162198 6.632496 6.763848 39 H 6.114687 7.917439 1.875207 4.253075 7.075272 40 H 9.355434 7.339915 7.830640 7.681523 1.965728 16 17 18 19 20 16 O 0.000000 17 C 5.740421 0.000000 18 O 5.340653 2.406286 0.000000 19 O 6.355352 8.403024 6.842216 0.000000 20 O 5.944712 9.027618 7.920612 2.256657 0.000000 21 O 2.698020 7.666320 6.796827 7.382843 7.146083 22 H 2.434029 4.841418 4.394461 4.852750 4.633874 23 H 4.756283 4.011761 2.386928 4.520412 5.639533 24 H 2.620254 4.020033 2.873185 5.872005 6.388963 25 H 5.125091 4.782884 4.661540 4.908291 4.987960 26 H 4.448918 2.540299 3.158658 6.537974 6.789557 27 H 2.081455 6.866889 5.762177 4.853501 4.623105 28 H 3.979309 6.227024 4.391590 3.557692 4.601117 29 H 6.534273 6.835949 6.031560 3.259095 3.716626 30 H 6.111104 6.342727 4.970986 2.564385 3.950532 31 H 7.138401 5.267322 4.917073 5.376656 6.128388 32 H 4.657347 7.640671 7.050462 3.650729 2.173925 33 H 2.698074 5.958231 4.969098 7.272323 7.539573 34 H 3.360212 7.101371 5.640077 6.276652 6.674624 35 H 0.973336 6.524582 6.177699 7.018231 6.458239 36 H 5.875992 1.092941 2.643145 9.055766 9.711751 37 H 6.765813 1.095570 2.803904 8.820489 9.579643 38 H 5.545881 1.094853 3.305327 8.619766 8.978627 39 H 6.987771 9.360099 7.755486 0.976785 2.306236 40 H 3.529355 8.110754 7.236557 8.202568 8.058128 21 22 23 24 25 21 O 0.000000 22 H 4.857616 0.000000 23 H 6.434167 3.065355 0.000000 24 H 4.012383 2.602190 2.763689 0.000000 25 H 7.550395 2.721635 3.057850 4.523947 0.000000 26 H 6.876553 2.764824 2.937765 3.400120 2.398276 27 H 2.628805 2.898556 4.565380 3.058607 5.395526 28 H 4.610180 3.389400 2.856535 2.795415 4.864744 29 H 8.530945 4.208109 3.826317 5.883262 2.472700 30 H 7.757642 4.017917 2.651086 4.934726 3.057178 31 H 9.360997 4.770941 3.488614 5.880168 2.301314 32 H 6.523623 3.109228 5.004576 5.444184 3.550468 33 H 2.094387 4.365367 5.143541 2.501961 6.809284 34 H 2.103560 4.670331 5.216652 3.185697 7.059176 35 H 2.140120 3.360239 5.692657 3.410109 6.047475 36 H 7.514401 5.406122 4.631498 4.122449 5.740912 37 H 8.700064 5.649030 4.412778 4.932930 5.115496 38 H 7.694425 4.651164 4.479124 4.306745 4.570646 39 H 7.783055 5.666954 5.464123 6.670863 5.821443 40 H 0.968158 5.729301 7.108938 4.587917 8.404341 26 27 28 29 30 26 H 0.000000 27 H 5.414040 0.000000 28 H 5.066050 2.638491 0.000000 29 H 4.707250 6.001105 4.930568 0.000000 30 H 4.617582 5.311810 3.584927 1.777079 0.000000 31 H 3.685913 7.158462 5.847275 2.531066 2.950454 32 H 5.221992 4.093654 4.658490 3.367920 4.010705 33 H 5.684448 3.055867 3.923987 8.018784 7.032293 34 H 6.485798 2.452270 3.074886 7.720046 6.584117 35 H 5.358878 2.397489 4.644682 7.402363 6.995101 36 H 3.443155 7.079566 6.531398 7.760787 7.129449 37 H 3.134459 7.779157 6.889698 7.031666 6.572334 38 H 2.241733 6.898500 6.614232 6.848040 6.612970 39 H 7.487475 5.328838 4.208619 4.057980 3.498628 40 H 7.572366 3.544614 5.283784 9.418676 8.565519 31 32 33 34 35 31 H 0.000000 32 H 5.310442 0.000000 33 H 8.340474 6.797503 0.000000 34 H 8.473412 6.441307 1.785419 0.000000 35 H 8.097979 5.245678 2.746738 3.411750 0.000000 36 H 6.296102 8.363398 5.686122 6.977836 6.560476 37 H 5.135910 8.258315 6.955690 8.012509 7.578738 38 H 5.350220 7.384007 6.178669 7.405307 6.299074 39 H 6.274015 4.148008 7.859982 6.707196 7.567203 40 H 10.158618 7.489062 2.290724 2.419926 2.929831 36 37 38 39 40 36 H 0.000000 37 H 1.765164 0.000000 38 H 1.783158 1.779582 0.000000 39 H 9.990593 9.789698 9.574270 0.000000 40 H 7.836907 9.146716 8.186105 8.581899 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130130 0.089296 -0.295008 2 6 0 0.306426 -1.406123 0.060124 3 8 0 -1.160868 0.583685 0.129761 4 6 0 1.137196 0.993810 0.434658 5 6 0 -0.902157 -2.228760 -0.405325 6 7 0 1.529752 -1.923040 -0.535320 7 6 0 -2.288978 -0.139548 -0.351653 8 6 0 1.220624 2.384764 -0.211650 9 8 0 0.810544 1.096239 1.813663 10 6 0 -2.206964 -1.597954 0.097741 11 8 0 -0.733692 -3.549732 0.095135 12 6 0 2.615701 -2.314552 0.209644 13 6 0 -3.469035 0.659527 0.241838 14 8 0 -2.394124 -0.113610 -1.742410 15 6 0 2.217858 3.284334 0.510412 16 8 0 1.626628 2.211352 -1.565046 17 6 0 3.699578 -3.048146 -0.568553 18 8 0 2.715423 -2.090106 1.407253 19 8 0 -3.626479 0.473565 1.561529 20 8 0 -4.151889 1.405158 -0.425575 21 8 0 2.295716 4.482693 -0.271740 22 1 0 0.227993 0.228230 -1.376504 23 1 0 0.416135 -1.505665 1.144332 24 1 0 2.125054 0.527176 0.379396 25 1 0 -0.919390 -2.236239 -1.507664 26 1 0 1.478856 -2.234571 -1.495703 27 1 0 0.227811 2.862920 -0.168183 28 1 0 -0.156148 1.203366 1.846783 29 1 0 -3.071293 -2.148431 -0.292818 30 1 0 -2.230869 -1.645469 1.189992 31 1 0 -1.453494 -4.094693 -0.259894 32 1 0 -2.777074 0.752673 -1.978024 33 1 0 3.195924 2.781604 0.554324 34 1 0 1.879794 3.486294 1.533576 35 1 0 1.915316 3.094377 -1.855403 36 1 0 4.673543 -2.645568 -0.278998 37 1 0 3.682344 -4.106149 -0.284642 38 1 0 3.588731 -2.975053 -1.655325 39 1 0 -4.362010 1.051087 1.843611 40 1 0 3.038168 5.011551 0.054454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2993423 0.2656155 0.1650328 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1946.9821914267 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34977572 A.U. after 11 cycles Convg = 0.6335D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000700074 RMS 0.000115944 Step number 22 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00239 0.00270 0.00447 0.00487 Eigenvalues --- 0.00532 0.00552 0.00823 0.01106 0.01198 Eigenvalues --- 0.01346 0.01421 0.01505 0.01635 0.02136 Eigenvalues --- 0.02280 0.02579 0.02752 0.03090 0.03517 Eigenvalues --- 0.04182 0.04296 0.04327 0.04386 0.04630 Eigenvalues --- 0.04651 0.04824 0.05101 0.05128 0.05176 Eigenvalues --- 0.05679 0.05842 0.05960 0.06143 0.06192 Eigenvalues --- 0.06996 0.07227 0.07379 0.07407 0.07789 Eigenvalues --- 0.07846 0.08055 0.08502 0.09058 0.11105 Eigenvalues --- 0.11390 0.11801 0.13478 0.14622 0.15193 Eigenvalues --- 0.15429 0.15696 0.15867 0.15993 0.16006 Eigenvalues --- 0.16021 0.16092 0.16123 0.16268 0.16515 Eigenvalues --- 0.17036 0.17532 0.17839 0.18249 0.19272 Eigenvalues --- 0.19736 0.20337 0.21166 0.21914 0.23504 Eigenvalues --- 0.24749 0.24969 0.25133 0.26228 0.26567 Eigenvalues --- 0.26918 0.27177 0.27864 0.29514 0.30780 Eigenvalues --- 0.32779 0.34085 0.34245 0.34335 0.34388 Eigenvalues --- 0.34409 0.34527 0.34537 0.34564 0.34581 Eigenvalues --- 0.34625 0.34676 0.34766 0.36475 0.37403 Eigenvalues --- 0.38067 0.39156 0.41178 0.41327 0.41430 Eigenvalues --- 0.41619 0.42221 0.46081 0.51291 0.51335 Eigenvalues --- 0.51394 0.51488 0.52413 0.61298 0.65046 Eigenvalues --- 0.72070 0.82394 0.94095 1.025001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.92894 0.10666 -0.27646 -0.00552 0.11225 DIIS coeff's: -0.12696 -0.01469 0.02721 -0.00793 0.07850 DIIS coeff's: 0.00158 -0.05076 0.07871 0.14848 Cosine: 0.512 > 0.500 Length: 15.677 GDIIS step was calculated using 14 of the last 22 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.05335500 RMS(Int)= 0.02704177 Iteration 2 RMS(Cart)= 0.03457741 RMS(Int)= 0.00196593 Iteration 3 RMS(Cart)= 0.00219890 RMS(Int)= 0.00009875 Iteration 4 RMS(Cart)= 0.00000686 RMS(Int)= 0.00009865 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009865 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92357 0.00004 -0.00083 -0.00003 -0.00090 2.92267 R2 2.73294 -0.00004 0.00026 -0.00008 0.00014 2.73308 R3 2.90597 0.00008 -0.00006 -0.00014 -0.00020 2.90577 R4 2.06881 -0.00003 0.00002 0.00008 0.00010 2.06891 R5 2.89939 -0.00006 0.00097 -0.00018 0.00072 2.90011 R6 2.75037 -0.00028 -0.00124 -0.00025 -0.00149 2.74888 R7 2.06789 -0.00003 -0.00002 -0.00008 -0.00010 2.06779 R8 2.69076 -0.00041 -0.01046 0.00035 -0.01004 2.68072 R9 2.90270 0.00007 -0.00007 0.00009 0.00002 2.90272 R10 2.68504 -0.00007 -0.00057 0.00003 -0.00053 2.68451 R11 2.06721 0.00003 0.00011 0.00010 0.00022 2.06743 R12 2.89906 0.00013 -0.00014 0.00048 0.00039 2.89945 R13 2.68833 -0.00002 -0.00102 -0.00002 -0.00104 2.68729 R14 2.08342 -0.00000 0.00044 -0.00006 0.00038 2.08381 R15 2.59625 -0.00010 0.00022 0.00013 0.00035 2.59660 R16 1.91038 -0.00001 -0.00014 0.00020 0.00006 1.91043 R17 2.88802 0.00036 0.00086 0.00063 0.00152 2.88954 R18 2.91734 -0.00025 -0.00051 0.00005 -0.00046 2.91688 R19 2.63611 0.00001 0.01175 -0.00067 0.01108 2.64719 R20 2.88149 -0.00003 0.00008 0.00008 0.00016 2.88165 R21 2.69018 0.00002 -0.00004 0.00016 0.00012 2.69031 R22 2.08402 0.00000 -0.00007 -0.00001 -0.00008 2.08394 R23 1.83903 -0.00000 -0.00006 -0.00003 -0.00009 1.83894 R24 2.07236 0.00003 0.00033 0.00010 0.00042 2.07278 R25 2.06650 -0.00011 0.00081 -0.00043 0.00037 2.06688 R26 1.83327 -0.00002 -0.00000 -0.00004 -0.00004 1.83323 R27 2.87744 -0.00004 0.00012 0.00018 0.00029 2.87773 R28 2.31025 -0.00004 -0.00029 -0.00005 -0.00034 2.30991 R29 2.53601 0.00005 0.00096 -0.00002 0.00093 2.53694 R30 2.28937 -0.00046 0.00032 -0.00021 0.00011 2.28949 R31 1.84441 -0.00023 -0.00167 -0.00010 -0.00177 1.84264 R32 2.70824 0.00007 0.00016 0.00005 0.00021 2.70845 R33 2.07980 -0.00000 -0.00013 0.00004 -0.00009 2.07971 R34 2.07176 -0.00002 0.00002 0.00000 0.00002 2.07178 R35 1.83934 -0.00000 0.00011 -0.00012 -0.00001 1.83933 R36 2.06536 -0.00001 0.00036 -0.00006 0.00031 2.06567 R37 2.07033 0.00001 -0.00037 0.00002 -0.00035 2.06998 R38 2.06897 -0.00000 -0.00002 0.00006 0.00003 2.06901 R39 1.84586 -0.00007 0.00013 0.00017 0.00029 1.84615 R40 1.82955 -0.00001 -0.00001 -0.00002 -0.00004 1.82952 A1 1.94415 -0.00000 -0.00120 0.00008 -0.00112 1.94302 A2 1.96601 -0.00004 0.00193 0.00005 0.00190 1.96791 A3 1.91692 0.00004 0.00098 -0.00006 0.00098 1.91790 A4 1.81745 0.00001 -0.00002 -0.00001 0.00001 1.81746 A5 1.90346 0.00000 -0.00076 0.00020 -0.00057 1.90289 A6 1.91299 -0.00001 -0.00109 -0.00024 -0.00133 1.91166 A7 1.93784 -0.00002 -0.00223 -0.00004 -0.00222 1.93562 A8 1.92322 -0.00002 0.00017 -0.00012 0.00003 1.92324 A9 1.90370 0.00002 0.00112 0.00025 0.00136 1.90506 A10 1.92576 0.00006 0.00252 0.00034 0.00286 1.92862 A11 1.90792 0.00000 -0.00021 0.00012 -0.00012 1.90779 A12 1.86375 -0.00004 -0.00134 -0.00056 -0.00189 1.86185 A13 2.02006 0.00017 0.00224 0.00034 0.00279 2.02285 A14 1.94825 0.00004 -0.00070 -0.00004 -0.00073 1.94752 A15 1.93089 -0.00004 0.00090 -0.00025 0.00065 1.93154 A16 1.89285 0.00001 -0.00031 -0.00006 -0.00036 1.89248 A17 1.93432 -0.00000 0.00153 0.00004 0.00157 1.93589 A18 1.89228 -0.00001 -0.00110 -0.00012 -0.00122 1.89106 A19 1.86229 0.00001 -0.00042 0.00046 0.00004 1.86233 A20 1.92840 -0.00001 -0.00069 0.00021 -0.00039 1.92800 A21 1.87325 0.00001 0.00099 -0.00026 0.00069 1.87394 A22 1.89575 -0.00003 -0.00169 -0.00022 -0.00193 1.89383 A23 1.94676 0.00001 -0.00030 0.00012 -0.00021 1.94655 A24 1.89375 0.00001 0.00155 0.00016 0.00170 1.89545 A25 1.92548 -0.00000 0.00006 -0.00002 0.00005 1.92553 A26 2.14569 -0.00007 0.00076 0.00008 0.00140 2.14709 A27 2.04406 0.00003 0.00200 0.00061 0.00317 2.04723 A28 2.05681 0.00005 0.00162 0.00058 0.00279 2.05959 A29 1.92066 -0.00006 0.00306 0.00043 0.00337 1.92403 A30 1.78516 0.00041 0.01746 -0.00005 0.01715 1.80231 A31 1.96855 -0.00031 -0.01642 -0.00052 -0.01701 1.95154 A32 2.00636 -0.00019 -0.01204 0.00010 -0.01189 1.99447 A33 1.89121 0.00034 0.01199 0.00002 0.01202 1.90323 A34 1.89235 -0.00023 -0.00470 -0.00001 -0.00496 1.88738 A35 1.95034 0.00007 0.00014 0.00046 0.00060 1.95095 A36 1.88094 -0.00000 -0.00104 -0.00027 -0.00131 1.87964 A37 1.90408 -0.00001 0.00044 -0.00003 0.00040 1.90447 A38 1.91297 -0.00005 -0.00031 0.00015 -0.00017 1.91280 A39 1.89053 -0.00003 0.00057 -0.00020 0.00037 1.89090 A40 1.92521 0.00002 0.00021 -0.00011 0.00010 1.92531 A41 1.84350 -0.00001 0.00027 0.00023 0.00050 1.84400 A42 1.91942 0.00002 0.00274 0.00064 0.00354 1.92296 A43 1.92534 -0.00003 0.00304 -0.00031 0.00270 1.92805 A44 1.90525 0.00004 -0.00096 -0.00001 -0.00098 1.90427 A45 1.90922 0.00005 0.00207 0.00016 0.00226 1.91148 A46 1.91134 -0.00010 -0.00160 -0.00048 -0.00211 1.90922 A47 1.89302 0.00002 -0.00561 -0.00001 -0.00561 1.88741 A48 1.88074 0.00002 0.00063 0.00021 0.00084 1.88158 A49 2.00735 -0.00003 0.00010 -0.00031 -0.00022 2.00713 A50 2.14520 0.00003 0.00044 0.00019 0.00063 2.14584 A51 2.13062 -0.00000 -0.00055 0.00012 -0.00042 2.13020 A52 1.97795 0.00067 0.00052 -0.00045 0.00022 1.97817 A53 2.13842 -0.00070 -0.00046 0.00053 0.00021 2.13863 A54 2.16628 0.00003 -0.00057 -0.00010 -0.00053 2.16574 A55 1.86163 0.00007 0.00306 -0.00018 0.00288 1.86451 A56 1.84460 0.00006 0.00023 0.00010 0.00033 1.84493 A57 1.90775 -0.00005 0.00024 -0.00018 0.00006 1.90781 A58 1.92724 0.00001 0.00013 0.00013 0.00027 1.92751 A59 1.93419 -0.00001 0.00006 0.00009 0.00015 1.93434 A60 1.95202 -0.00003 -0.00043 -0.00016 -0.00059 1.95143 A61 1.89752 0.00002 -0.00021 0.00001 -0.00020 1.89733 A62 1.83142 -0.00002 -0.00063 0.00021 -0.00042 1.83100 A63 1.89808 -0.00002 0.00020 -0.00013 0.00007 1.89815 A64 1.89824 0.00001 -0.00058 -0.00006 -0.00063 1.89760 A65 1.98566 0.00000 0.00079 0.00011 0.00091 1.98657 A66 1.87662 0.00001 -0.00048 0.00017 -0.00032 1.87630 A67 1.90563 0.00001 -0.00069 0.00006 -0.00062 1.90500 A68 1.89664 -0.00001 0.00068 -0.00015 0.00054 1.89718 A69 1.86544 -0.00005 -0.00268 0.00005 -0.00263 1.86281 A70 1.89078 0.00002 -0.00023 0.00019 -0.00004 1.89073 D1 0.86810 -0.00000 0.00604 0.00092 0.00694 0.87504 D2 3.00712 0.00004 0.00784 0.00123 0.00908 3.01620 D3 -1.23544 -0.00000 0.00698 0.00063 0.00760 -1.22784 D4 2.90291 -0.00002 0.00647 0.00098 0.00743 2.91033 D5 -1.24125 0.00003 0.00826 0.00130 0.00956 -1.23169 D6 0.79937 -0.00002 0.00740 0.00070 0.00809 0.80746 D7 -1.24266 -0.00003 0.00712 0.00066 0.00774 -1.23493 D8 0.89636 0.00001 0.00892 0.00097 0.00988 0.90624 D9 2.93698 -0.00003 0.00806 0.00037 0.00840 2.94538 D10 -0.95933 -0.00008 -0.00308 -0.00010 -0.00337 -0.96270 D11 -3.08287 -0.00003 -0.00474 -0.00019 -0.00504 -3.08791 D12 1.15929 -0.00003 -0.00313 0.00000 -0.00325 1.15604 D13 2.85852 0.00003 -0.00410 0.00018 -0.00389 2.85463 D14 -1.26191 0.00002 -0.00195 0.00002 -0.00191 -1.26382 D15 0.77493 0.00001 -0.00213 0.00039 -0.00171 0.77322 D16 -1.31569 0.00001 -0.00450 0.00029 -0.00422 -1.31992 D17 0.84706 0.00001 -0.00235 0.00013 -0.00224 0.84482 D18 2.88390 -0.00000 -0.00253 0.00050 -0.00204 2.88186 D19 0.71870 0.00001 -0.00588 0.00040 -0.00549 0.71321 D20 2.88146 0.00001 -0.00374 0.00024 -0.00351 2.87795 D21 -1.36489 0.00000 -0.00392 0.00061 -0.00332 -1.36820 D22 -0.89823 0.00001 -0.00243 -0.00010 -0.00253 -0.90076 D23 -3.02432 -0.00001 -0.00227 -0.00021 -0.00247 -3.02680 D24 1.17710 -0.00000 -0.00196 0.00008 -0.00187 1.17523 D25 -3.03578 0.00000 -0.00286 -0.00015 -0.00302 -3.03881 D26 1.12131 -0.00002 -0.00270 -0.00026 -0.00297 1.11834 D27 -0.96045 -0.00001 -0.00239 0.00002 -0.00236 -0.96282 D28 1.20282 0.00002 -0.00257 0.00027 -0.00232 1.20049 D29 -0.92328 -0.00000 -0.00241 0.00016 -0.00226 -0.92554 D30 -3.00504 0.00001 -0.00211 0.00044 -0.00166 -3.00670 D31 1.96471 0.00006 0.02883 0.00598 0.03484 1.99954 D32 -1.47096 0.00014 0.05482 0.01104 0.06581 -1.40515 D33 -2.17236 0.00006 0.02785 0.00607 0.03399 -2.13838 D34 0.67516 0.00015 0.05384 0.01114 0.06496 0.74011 D35 -0.10061 0.00007 0.02819 0.00607 0.03429 -0.06632 D36 2.74691 0.00016 0.05418 0.01113 0.06526 2.81217 D37 1.02863 -0.00006 -0.00582 -0.00158 -0.00726 1.02137 D38 -3.11441 -0.00007 -0.00785 -0.00129 -0.00963 -3.12404 D39 -1.08546 -0.00024 -0.01192 -0.00156 -0.01342 -1.09888 D40 3.14091 -0.00002 -0.00890 0.00039 -0.00852 3.13239 D41 -1.03957 -0.00003 -0.00989 0.00068 -0.00921 -1.04878 D42 1.05090 -0.00002 -0.01000 0.00037 -0.00962 1.04128 D43 0.98009 0.00001 -0.01069 0.00072 -0.00998 0.97011 D44 3.08280 -0.00001 -0.01168 0.00100 -0.01068 3.07212 D45 -1.10992 0.00001 -0.01179 0.00070 -0.01109 -1.12100 D46 -1.05835 0.00001 -0.01039 0.00021 -0.01019 -1.06854 D47 1.04436 -0.00001 -0.01138 0.00050 -0.01088 1.03347 D48 3.13483 0.00001 -0.01149 0.00020 -0.01129 3.12353 D49 -0.74170 -0.00000 -0.01051 -0.00123 -0.01174 -0.75344 D50 1.42903 0.00001 -0.00966 -0.00143 -0.01109 1.41794 D51 -2.79735 0.00001 -0.01040 -0.00128 -0.01168 -2.80902 D52 0.96715 -0.00010 -0.00578 -0.00134 -0.00706 0.96009 D53 3.07456 -0.00004 0.00077 -0.00093 -0.00017 3.07438 D54 -1.13017 -0.00000 -0.00488 -0.00114 -0.00603 -1.13619 D55 3.04930 -0.00008 -0.00520 -0.00145 -0.00659 3.04270 D56 -1.12648 -0.00002 0.00135 -0.00104 0.00029 -1.12618 D57 0.95198 0.00002 -0.00430 -0.00124 -0.00556 0.94642 D58 -1.10940 -0.00006 -0.00428 -0.00128 -0.00552 -1.11492 D59 0.99801 -0.00000 0.00227 -0.00088 0.00137 0.99938 D60 3.07647 0.00003 -0.00338 -0.00108 -0.00448 3.07198 D61 -3.05630 0.00002 -0.00411 0.00066 -0.00342 -3.05972 D62 1.11231 0.00001 -0.00372 0.00049 -0.00326 1.10905 D63 -0.99372 -0.00001 -0.00553 0.00022 -0.00530 -0.99901 D64 2.96416 0.00002 0.01476 0.00229 0.01704 2.98120 D65 -0.18253 0.00003 0.01382 0.00265 0.01647 -0.16606 D66 0.11865 -0.00006 -0.01138 -0.00281 -0.01419 0.10446 D67 -3.02804 -0.00005 -0.01231 -0.00245 -0.01476 -3.04280 D68 -1.00781 0.00016 0.00938 0.00228 0.01161 -0.99620 D69 -3.12490 0.00016 0.00235 0.00216 0.00454 -3.12036 D70 1.08582 0.00016 0.00886 0.00236 0.01127 1.09709 D71 -3.01157 -0.00020 -0.00688 0.00199 -0.00495 -3.01652 D72 1.15453 -0.00021 -0.01391 0.00187 -0.01203 1.14250 D73 -0.91793 -0.00021 -0.00740 0.00207 -0.00530 -0.92323 D74 1.15198 -0.00003 -0.00121 0.00192 0.00055 1.15253 D75 -0.96511 -0.00004 -0.00824 0.00181 -0.00653 -0.97163 D76 -3.03757 -0.00004 -0.00172 0.00201 0.00021 -3.03737 D77 -1.28450 -0.00019 0.31310 -0.00173 0.31121 -0.97329 D78 1.82332 -0.00010 0.31066 -0.00252 0.30805 2.13137 D79 0.79637 -0.00009 0.32129 -0.00119 0.32035 1.11672 D80 -2.37900 0.00001 0.31886 -0.00199 0.31720 -2.06180 D81 2.91539 0.00005 0.32552 -0.00111 0.32421 -3.04359 D82 -0.25998 0.00015 0.32308 -0.00190 0.32105 0.06107 D83 -1.37778 -0.00025 -0.35272 -0.00033 -0.35278 -1.73056 D84 2.77465 -0.00021 -0.35361 -0.00055 -0.35423 2.42041 D85 0.58623 -0.00005 -0.34319 -0.00067 -0.34405 0.24218 D86 3.03976 -0.00002 -0.00081 -0.00179 -0.00261 3.03715 D87 0.95735 -0.00001 -0.00114 -0.00186 -0.00300 0.95434 D88 -1.12935 -0.00001 -0.00111 -0.00185 -0.00296 -1.13231 D89 0.95586 -0.00003 0.00060 -0.00185 -0.00124 0.95462 D90 -1.12655 -0.00002 0.00027 -0.00191 -0.00164 -1.12819 D91 3.06994 -0.00002 0.00030 -0.00190 -0.00160 3.06834 D92 -1.14547 -0.00001 0.00019 -0.00168 -0.00150 -1.14696 D93 3.05531 0.00000 -0.00015 -0.00175 -0.00189 3.05341 D94 0.96861 0.00000 -0.00012 -0.00174 -0.00185 0.96676 D95 -2.86243 -0.00005 -0.00178 -0.00406 -0.00583 -2.86826 D96 -0.73637 0.00001 -0.00244 -0.00357 -0.00601 -0.74238 D97 1.34372 -0.00005 -0.00180 -0.00379 -0.00559 1.33813 D98 2.35680 0.00004 -0.03285 0.00250 -0.03035 2.32645 D99 -1.88758 0.00004 -0.03365 0.00260 -0.03104 -1.91862 D100 0.22891 0.00003 -0.03265 0.00244 -0.03021 0.19870 D101 -0.77974 0.00002 -0.03193 0.00213 -0.02979 -0.80953 D102 1.25907 0.00003 -0.03272 0.00223 -0.03049 1.22858 D103 -2.90763 0.00002 -0.03173 0.00207 -0.02965 -2.93728 D104 3.09322 0.00012 -0.00524 0.00103 -0.00432 3.08889 D105 -0.01398 0.00004 -0.00306 0.00182 -0.00113 -0.01511 D106 -2.95661 0.00011 0.01478 0.00311 0.01789 -2.93873 D107 -0.89176 0.00007 0.01522 0.00300 0.01823 -0.87353 D108 1.22864 0.00007 0.01471 0.00297 0.01768 1.24633 Item Value Threshold Converged? Maximum Force 0.000700 0.002500 YES RMS Force 0.000116 0.001667 YES Maximum Displacement 0.464185 0.010000 NO RMS Displacement 0.083880 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546609 0.000000 3 O 1.446285 2.471998 0.000000 4 C 1.537667 2.568260 2.354181 0.000000 5 C 2.537894 1.534673 2.873958 3.905611 0.000000 6 N 2.461954 1.454644 3.736033 3.094265 2.456615 7 C 2.428267 2.917526 1.418575 3.689488 2.512115 8 C 2.541983 3.908576 3.007304 1.536052 5.079266 9 O 2.434035 3.100043 2.642225 1.420580 4.355034 10 C 2.907621 2.521120 2.418920 4.246564 1.534323 11 O 3.759078 2.383366 4.154292 4.928242 1.422054 12 C 3.509643 2.486436 4.769576 3.655612 3.561871 13 C 3.693222 4.309011 2.323725 4.635247 3.914932 14 O 2.907769 3.503073 2.334866 4.276828 2.933569 15 C 3.900601 5.087145 4.339905 2.534379 6.400286 16 O 2.893685 4.178412 3.655809 2.390732 5.235952 17 C 4.762414 3.822805 6.108575 4.891152 4.677150 18 O 3.820504 2.844214 4.900509 3.664672 4.024455 19 O 4.077283 4.573826 2.697274 4.712945 4.389197 20 O 4.602828 5.325895 3.286764 5.558885 4.813661 21 O 4.898134 6.225378 5.227024 3.744000 7.433082 22 H 1.094819 2.177757 2.079142 2.165321 2.868172 23 H 2.167897 1.094230 2.803503 2.702603 2.159419 24 H 2.150602 2.674245 3.295583 1.094037 4.168249 25 H 2.820151 2.155362 3.269552 4.288795 1.102703 26 H 2.914985 2.118228 4.173411 3.734498 2.645218 27 H 2.773253 4.272505 2.684989 2.164519 5.214046 28 H 2.436405 3.207995 2.086927 1.926398 4.188542 29 H 3.904446 3.477960 3.359494 5.303947 2.175848 30 H 3.289150 2.789956 2.694715 4.356242 2.156164 31 H 4.472156 3.230123 4.702189 5.754289 1.951172 32 H 3.617046 4.398130 2.807488 4.826091 3.877080 33 H 4.169559 5.115544 4.896606 2.728721 6.545811 34 H 4.234826 5.349958 4.424938 2.825727 6.646469 35 H 3.829123 5.147664 4.445768 3.203189 6.189470 36 H 5.296681 4.544093 6.672221 5.115082 5.586097 37 H 5.511397 4.352591 6.769008 5.760326 4.968991 38 H 4.809189 4.019260 6.191473 5.096947 4.722324 39 H 4.976166 5.546176 3.559404 5.524502 5.329285 40 H 5.725901 6.973458 6.103874 4.459685 8.251973 6 7 8 9 10 6 N 0.000000 7 C 4.222293 0.000000 8 C 4.325576 4.320358 0.000000 9 O 3.887543 3.974288 2.436326 0.000000 10 C 3.805115 1.529081 5.263403 4.402744 0.000000 11 O 2.859348 3.776699 6.254864 5.198285 2.444949 12 C 1.374062 5.397412 4.948777 4.196586 4.868939 13 C 5.684408 1.543546 5.036823 4.590972 2.580935 14 O 4.500182 1.400833 4.623460 4.924198 2.387144 15 C 5.354180 5.716503 1.524903 2.906754 6.601941 16 O 4.254223 4.730366 1.423649 3.649871 5.655838 17 C 2.444524 6.664682 5.982650 5.585575 6.118776 18 O 2.282355 5.653883 5.064170 3.789046 5.097336 19 O 6.017586 2.413880 5.245804 4.257882 3.044168 20 O 6.629091 2.421127 5.716885 5.631787 3.507471 21 O 6.453002 6.504085 2.358572 4.245061 7.574701 22 H 2.655604 2.739615 2.640140 3.356172 3.375678 23 H 2.055933 3.374686 4.203019 2.723279 2.824482 24 H 2.675671 4.520548 2.148134 2.026913 4.835172 25 H 2.656003 2.767009 5.244943 5.014084 2.156260 26 H 1.010959 4.463784 4.745950 4.713711 4.083661 27 H 4.965569 3.911579 1.102771 2.724976 5.085338 28 H 4.280908 3.345965 2.739932 0.973124 3.905853 29 H 4.617090 2.159167 6.241020 5.488795 1.096867 30 H 4.147599 2.155194 5.498783 4.160452 1.093744 31 H 3.703988 4.046327 7.007824 6.039933 2.630982 32 H 5.422261 1.924583 4.929256 5.408151 3.122201 33 H 5.109393 6.274060 2.155541 3.171375 6.971406 34 H 5.802905 5.823738 2.166765 2.632813 6.678849 35 H 5.196582 5.513341 1.920198 4.321444 6.542629 36 H 3.227556 7.394508 6.094203 5.756042 6.962276 37 H 3.087984 7.185706 6.953053 6.321361 6.427707 38 H 2.566975 6.656225 6.015108 6.013560 6.210085 39 H 6.986219 3.244771 5.899116 5.008320 3.930343 40 H 7.112730 7.415033 3.204242 4.835942 8.437811 11 12 13 14 15 11 O 0.000000 12 C 3.549161 0.000000 13 C 5.012985 6.776847 0.000000 14 O 4.257983 5.823822 2.385622 0.000000 15 C 7.459318 5.658887 6.282362 6.123834 0.000000 16 O 6.439038 4.986091 5.654475 4.628635 2.410033 17 C 4.510083 1.522831 8.115709 6.878304 6.600120 18 O 3.916201 1.222353 6.871825 6.333950 5.565294 19 O 5.293606 6.913079 1.342490 3.586844 6.274169 20 O 5.935714 7.801772 1.211544 2.650372 6.972451 21 O 8.593042 6.857876 6.956020 6.693106 1.433250 22 H 4.162535 3.853830 4.068853 2.654478 4.104745 23 H 2.570930 2.520597 4.533186 4.267175 5.164811 24 H 4.990084 2.919481 5.608535 5.020861 2.766250 25 H 2.080272 3.922377 4.239407 2.621227 6.655664 26 H 3.071876 2.052961 5.993223 4.432265 5.866258 27 H 6.485706 5.737407 4.342371 4.224901 2.144698 28 H 5.118396 4.789015 3.734970 4.420361 3.415490 29 H 2.754801 5.702369 2.870882 2.610256 7.622811 30 H 2.654787 4.980239 2.770811 3.324854 6.685845 31 H 0.970101 4.444079 5.176020 4.377581 8.279773 32 H 5.177517 6.735779 2.246336 0.975082 6.384998 33 H 7.471429 5.182600 7.013990 6.678056 1.100535 34 H 7.649239 6.034725 6.191311 6.441271 1.096340 35 H 7.408817 5.861946 6.297110 5.345470 2.394469 36 H 5.488517 2.141111 8.799511 7.653286 6.466248 37 H 4.481694 2.142395 8.625629 7.441722 7.594689 38 H 4.704151 2.205584 8.164730 6.643413 6.749177 39 H 6.211381 7.879267 1.873986 4.254781 6.840158 40 H 9.354651 7.372421 7.852137 7.645491 1.965783 16 17 18 19 20 16 O 0.000000 17 C 5.733507 0.000000 18 O 5.410777 2.405997 0.000000 19 O 6.141807 8.358373 6.768368 0.000000 20 O 6.191764 9.073606 7.986453 2.256833 0.000000 21 O 2.697671 7.669764 6.889649 7.079294 7.445108 22 H 2.436118 4.848106 4.436486 4.731735 4.758814 23 H 4.759222 4.014487 2.379027 4.473718 5.667123 24 H 2.612848 4.020843 2.956192 5.685488 6.555265 25 H 5.114550 4.781471 4.643388 4.986013 4.928247 26 H 4.382137 2.542241 3.160559 6.518525 6.812863 27 H 2.081551 6.864824 5.829058 4.574167 4.900783 28 H 3.979297 6.234193 4.438262 3.315482 4.779106 29 H 6.534183 6.838432 6.005079 3.481805 3.516674 30 H 6.121410 6.343066 4.946224 2.716768 3.849851 31 H 7.133630 5.268181 4.862595 5.553535 5.973088 32 H 4.958039 7.800794 7.206564 3.562872 2.068203 33 H 2.698807 5.969181 5.069541 6.996067 7.785466 34 H 3.360309 7.114289 5.734601 5.958060 6.933165 35 H 0.973330 6.521514 6.256696 6.779370 6.726529 36 H 5.864217 1.093103 2.651539 8.967029 9.777805 37 H 6.763962 1.095384 2.791870 8.828471 9.604717 38 H 5.518333 1.094871 3.307615 8.576319 9.020387 39 H 6.823839 9.328734 7.705816 0.976939 2.303808 40 H 3.522212 8.107975 7.330071 7.895073 8.362391 21 22 23 24 25 21 O 0.000000 22 H 4.854741 0.000000 23 H 6.441271 3.066811 0.000000 24 H 4.013796 2.602212 2.771329 0.000000 25 H 7.540023 2.712217 3.057257 4.517747 0.000000 26 H 6.816176 2.729488 2.944660 3.351552 2.420532 27 H 2.630329 2.885558 4.568950 3.058192 5.380516 28 H 4.600874 3.391240 2.871766 2.796899 4.875919 29 H 8.527731 4.201106 3.826518 5.884861 2.477460 30 H 7.769013 4.017865 2.651751 4.944621 3.057969 31 H 9.359694 4.765707 3.489564 5.882246 2.303470 32 H 6.796756 3.340120 5.099830 5.668082 3.581672 33 H 2.094556 4.369794 5.151475 2.506118 6.806197 34 H 2.103259 4.666845 5.227177 3.195082 7.053363 35 H 2.140629 3.359291 5.696484 3.406551 6.034378 36 H 7.511899 5.407860 4.622457 4.112597 5.735103 37 H 8.711773 5.662331 4.434685 4.947083 5.123166 38 H 7.673866 4.647051 4.478030 4.288571 4.570627 39 H 7.536224 5.577045 5.435104 6.533306 5.880180 40 H 0.968138 5.723898 7.115049 4.585729 8.391538 26 27 28 29 30 26 H 0.000000 27 H 5.359784 0.000000 28 H 5.050856 2.638593 0.000000 29 H 4.734817 5.994347 4.948226 0.000000 30 H 4.637170 5.321465 3.614080 1.773822 0.000000 31 H 3.737111 7.152444 5.866810 2.532079 2.943952 32 H 5.358114 4.338544 4.808768 3.212423 3.949471 33 H 5.635140 3.056017 3.908678 8.019508 7.042245 34 H 6.442083 2.452229 3.059055 7.717519 6.595515 35 H 5.291580 2.395079 4.641788 7.398407 7.003685 36 H 3.429790 7.070239 6.522803 7.756204 7.120567 37 H 3.160105 7.788414 6.917152 7.047761 6.589232 38 H 2.235556 6.876988 6.609505 6.852878 6.613356 39 H 7.473471 5.113334 4.039750 4.217079 3.604251 40 H 7.506035 3.548565 5.275672 9.416120 8.578316 31 32 33 34 35 31 H 0.000000 32 H 5.243696 0.000000 33 H 8.345170 7.061303 0.000000 34 H 8.478122 6.666015 1.785264 0.000000 35 H 8.091631 5.546229 2.751651 3.412533 0.000000 36 H 6.292148 8.540878 5.688891 6.981362 6.554336 37 H 5.149751 8.395833 6.976242 8.039846 7.579264 38 H 5.359449 7.547147 6.167491 7.396267 6.273512 39 H 6.409271 4.035838 7.640704 6.450869 7.378117 40 H 10.156218 7.761513 2.285077 2.425981 2.923610 36 37 38 39 40 36 H 0.000000 37 H 1.764941 0.000000 38 H 1.782910 1.779789 0.000000 39 H 9.921900 9.803530 9.541533 0.000000 40 H 7.827633 9.152568 8.157552 8.331650 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128944 0.093009 -0.296356 2 6 0 0.338302 -1.396505 0.063530 3 8 0 -1.169959 0.560752 0.134698 4 6 0 1.120382 1.023392 0.421876 5 6 0 -0.852970 -2.244868 -0.401627 6 7 0 1.574189 -1.886759 -0.526575 7 6 0 -2.283489 -0.180855 -0.336921 8 6 0 1.172129 2.410301 -0.236348 9 8 0 0.799751 1.128519 1.801801 10 6 0 -2.170617 -1.641244 0.101954 11 8 0 -0.657393 -3.561639 0.098476 12 6 0 2.653507 -2.289204 0.222529 13 6 0 -3.490043 0.570989 0.264321 14 8 0 -2.389395 -0.129881 -1.732814 15 6 0 2.144604 3.340853 0.480376 16 8 0 1.587809 2.233311 -1.586407 17 6 0 3.764523 -2.971524 -0.564297 18 8 0 2.728237 -2.111744 1.429621 19 8 0 -3.430682 0.689940 1.600212 20 8 0 -4.374325 1.037059 -0.420269 21 8 0 2.198382 4.532471 -0.314206 22 1 0 0.216600 0.230457 -1.378970 23 1 0 0.448759 -1.491709 1.148000 24 1 0 2.117605 0.577189 0.363861 25 1 0 -0.868151 -2.252234 -1.504201 26 1 0 1.550129 -2.147869 -1.502936 27 1 0 0.167783 2.864365 -0.201433 28 1 0 -0.167684 1.226447 1.839855 29 1 0 -3.025478 -2.207910 -0.286914 30 1 0 -2.194778 -1.695106 1.194104 31 1 0 -1.367287 -4.121212 -0.253696 32 1 0 -3.060827 0.546016 -1.940487 33 1 0 3.133847 2.861645 0.534565 34 1 0 1.797077 3.546320 1.499674 35 1 0 1.850976 3.121256 -1.885854 36 1 0 4.723485 -2.542120 -0.262839 37 1 0 3.781527 -4.034233 -0.299294 38 1 0 3.656500 -2.882200 -1.650159 39 1 0 -4.207309 1.217450 1.870385 40 1 0 2.936871 5.074385 -0.000750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2986156 0.2650509 0.1648775 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1946.4559038371 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34861588 A.U. after 13 cycles Convg = 0.8097D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002452633 RMS 0.000426303 Step number 23 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.49D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00211 0.00236 0.00269 0.00450 0.00487 Eigenvalues --- 0.00526 0.00548 0.00810 0.01070 0.01198 Eigenvalues --- 0.01346 0.01418 0.01501 0.01601 0.02133 Eigenvalues --- 0.02272 0.02577 0.02755 0.03074 0.03568 Eigenvalues --- 0.04155 0.04287 0.04318 0.04382 0.04638 Eigenvalues --- 0.04680 0.04846 0.05098 0.05122 0.05174 Eigenvalues --- 0.05680 0.05840 0.05944 0.06152 0.06186 Eigenvalues --- 0.06982 0.07205 0.07366 0.07412 0.07745 Eigenvalues --- 0.07832 0.08025 0.08093 0.09044 0.11101 Eigenvalues --- 0.11328 0.12176 0.13480 0.14683 0.15175 Eigenvalues --- 0.15469 0.15773 0.15860 0.15991 0.16006 Eigenvalues --- 0.16022 0.16097 0.16130 0.16285 0.16528 Eigenvalues --- 0.17033 0.17414 0.17869 0.18131 0.19266 Eigenvalues --- 0.19638 0.20356 0.21183 0.21916 0.23461 Eigenvalues --- 0.24798 0.25001 0.25125 0.26139 0.26565 Eigenvalues --- 0.26925 0.27162 0.27903 0.29473 0.30552 Eigenvalues --- 0.31952 0.34084 0.34231 0.34316 0.34379 Eigenvalues --- 0.34409 0.34495 0.34537 0.34545 0.34564 Eigenvalues --- 0.34586 0.34675 0.34697 0.36391 0.37127 Eigenvalues --- 0.38066 0.39092 0.41005 0.41328 0.41415 Eigenvalues --- 0.41574 0.42224 0.45997 0.51291 0.51329 Eigenvalues --- 0.51392 0.51507 0.51982 0.61354 0.65123 Eigenvalues --- 0.72144 0.82355 0.93968 1.018141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.233 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.12589 1.00680 0.11011 -0.29967 -0.04211 DIIS coeff's: 0.13417 -0.09184 -0.02916 0.03693 0.00596 DIIS coeff's: -0.03057 0.00193 0.07157 Cosine: 0.889 > 0.500 Length: 0.758 GDIIS step was calculated using 13 of the last 23 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.04224895 RMS(Int)= 0.00292613 Iteration 2 RMS(Cart)= 0.00342835 RMS(Int)= 0.00003411 Iteration 3 RMS(Cart)= 0.00001746 RMS(Int)= 0.00003224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92267 0.00009 0.00034 0.00026 0.00058 2.92325 R2 2.73308 -0.00137 -0.00011 -0.00025 -0.00037 2.73271 R3 2.90577 -0.00011 -0.00006 -0.00031 -0.00037 2.90540 R4 2.06891 0.00018 0.00007 0.00003 0.00010 2.06901 R5 2.90011 -0.00018 -0.00040 0.00023 -0.00019 2.89992 R6 2.74888 -0.00041 0.00071 -0.00042 0.00029 2.74917 R7 2.06779 -0.00008 0.00005 -0.00009 -0.00004 2.06775 R8 2.68072 0.00028 0.00477 0.00043 0.00523 2.68595 R9 2.90272 -0.00000 -0.00003 0.00003 -0.00000 2.90272 R10 2.68451 0.00003 0.00030 -0.00021 0.00009 2.68460 R11 2.06743 0.00006 -0.00007 0.00011 0.00004 2.06747 R12 2.89945 -0.00007 -0.00048 0.00071 0.00025 2.89970 R13 2.68729 -0.00004 0.00048 -0.00026 0.00023 2.68752 R14 2.08381 -0.00007 -0.00017 -0.00002 -0.00019 2.08362 R15 2.59660 -0.00023 -0.00025 0.00016 -0.00009 2.59651 R16 1.91043 -0.00006 -0.00002 0.00005 0.00002 1.91046 R17 2.88954 0.00103 -0.00118 0.00038 -0.00078 2.88876 R18 2.91688 -0.00080 -0.00015 0.00005 -0.00010 2.91678 R19 2.64719 -0.00071 -0.00486 -0.00052 -0.00538 2.64181 R20 2.88165 -0.00001 -0.00001 -0.00018 -0.00019 2.88146 R21 2.69031 -0.00013 -0.00019 0.00001 -0.00018 2.69013 R22 2.08394 0.00002 0.00003 0.00007 0.00010 2.08403 R23 1.83894 0.00035 0.00005 -0.00001 0.00004 1.83898 R24 2.07278 -0.00012 -0.00020 0.00013 -0.00007 2.07271 R25 2.06688 0.00077 0.00015 -0.00037 -0.00022 2.06666 R26 1.83323 0.00003 0.00004 -0.00003 0.00001 1.83324 R27 2.87773 -0.00008 -0.00010 0.00024 0.00013 2.87787 R28 2.30991 -0.00003 0.00018 -0.00008 0.00009 2.31001 R29 2.53694 -0.00190 -0.00047 0.00020 -0.00027 2.53667 R30 2.28949 0.00148 0.00017 -0.00016 0.00001 2.28950 R31 1.84264 0.00058 0.00117 -0.00016 0.00101 1.84365 R32 2.70845 0.00008 0.00002 0.00004 0.00006 2.70851 R33 2.07971 -0.00001 -0.00002 -0.00001 -0.00003 2.07968 R34 2.07178 -0.00002 0.00001 0.00002 0.00004 2.07182 R35 1.83933 -0.00002 0.00003 -0.00001 0.00002 1.83934 R36 2.06567 -0.00001 -0.00018 -0.00003 -0.00021 2.06545 R37 2.06998 0.00003 0.00015 0.00003 0.00018 2.07016 R38 2.06901 -0.00003 0.00002 0.00001 0.00003 2.06903 R39 1.84615 -0.00025 -0.00004 0.00018 0.00014 1.84629 R40 1.82952 -0.00001 0.00004 -0.00003 0.00002 1.82953 A1 1.94302 0.00027 0.00017 0.00033 0.00050 1.94353 A2 1.96791 -0.00039 -0.00093 0.00010 -0.00087 1.96704 A3 1.91790 0.00017 -0.00038 0.00010 -0.00025 1.91764 A4 1.81746 -0.00024 -0.00011 -0.00007 -0.00018 1.81728 A5 1.90289 -0.00009 0.00033 -0.00003 0.00029 1.90318 A6 1.91166 0.00027 0.00100 -0.00045 0.00055 1.91221 A7 1.93562 -0.00005 0.00073 -0.00016 0.00060 1.93622 A8 1.92324 -0.00004 0.00007 -0.00004 0.00003 1.92327 A9 1.90506 0.00007 -0.00061 0.00025 -0.00036 1.90470 A10 1.92862 0.00015 -0.00141 0.00082 -0.00060 1.92802 A11 1.90779 -0.00006 0.00015 0.00016 0.00030 1.90809 A12 1.86185 -0.00008 0.00109 -0.00107 0.00002 1.86187 A13 2.02285 -0.00001 -0.00165 -0.00026 -0.00182 2.02103 A14 1.94752 0.00023 0.00060 0.00001 0.00061 1.94813 A15 1.93154 -0.00041 -0.00019 -0.00026 -0.00045 1.93110 A16 1.89248 0.00012 0.00026 -0.00000 0.00026 1.89274 A17 1.93589 0.00013 -0.00077 -0.00009 -0.00086 1.93503 A18 1.89106 -0.00020 0.00056 0.00007 0.00063 1.89169 A19 1.86233 0.00013 -0.00047 0.00029 -0.00018 1.86216 A20 1.92800 -0.00007 0.00011 -0.00000 0.00015 1.92815 A21 1.87394 0.00011 0.00005 0.00004 0.00007 1.87400 A22 1.89383 0.00017 0.00085 -0.00005 0.00080 1.89463 A23 1.94655 -0.00004 0.00002 -0.00038 -0.00037 1.94618 A24 1.89545 -0.00017 -0.00107 0.00030 -0.00078 1.89467 A25 1.92553 0.00002 0.00009 0.00010 0.00019 1.92573 A26 2.14709 -0.00009 -0.00081 0.00059 -0.00011 2.14697 A27 2.04723 0.00001 -0.00149 0.00072 -0.00067 2.04656 A28 2.05959 0.00009 -0.00143 0.00078 -0.00054 2.05905 A29 1.92403 -0.00047 -0.00209 0.00014 -0.00199 1.92204 A30 1.80231 0.00109 -0.00758 0.00053 -0.00714 1.79516 A31 1.95154 0.00076 0.00880 -0.00056 0.00821 1.95974 A32 1.99447 -0.00176 0.00516 0.00004 0.00522 1.99968 A33 1.90323 -0.00015 -0.00502 -0.00032 -0.00531 1.89791 A34 1.88738 0.00063 0.00152 0.00019 0.00163 1.88902 A35 1.95095 0.00006 -0.00048 0.00027 -0.00021 1.95074 A36 1.87964 0.00003 0.00095 0.00000 0.00096 1.88059 A37 1.90447 -0.00004 -0.00043 0.00010 -0.00033 1.90415 A38 1.91280 -0.00008 0.00007 -0.00026 -0.00019 1.91261 A39 1.89090 -0.00001 -0.00006 -0.00028 -0.00035 1.89055 A40 1.92531 0.00004 -0.00005 0.00018 0.00013 1.92544 A41 1.84400 0.00000 -0.00020 0.00003 -0.00016 1.84384 A42 1.92296 -0.00030 -0.00209 0.00052 -0.00150 1.92146 A43 1.92805 0.00001 -0.00171 -0.00000 -0.00170 1.92634 A44 1.90427 -0.00016 0.00022 -0.00014 0.00007 1.90434 A45 1.91148 -0.00032 -0.00140 0.00005 -0.00133 1.91015 A46 1.90922 0.00050 0.00229 -0.00068 0.00159 1.91082 A47 1.88741 0.00029 0.00276 0.00023 0.00299 1.89040 A48 1.88158 -0.00002 -0.00043 -0.00005 -0.00048 1.88110 A49 2.00713 -0.00003 0.00010 -0.00020 -0.00010 2.00703 A50 2.14584 0.00011 -0.00043 0.00036 -0.00007 2.14577 A51 2.13020 -0.00008 0.00033 -0.00015 0.00017 2.13038 A52 1.97817 0.00015 -0.00058 0.00013 -0.00035 1.97783 A53 2.13863 -0.00033 -0.00009 -0.00034 -0.00033 2.13830 A54 2.16574 0.00022 0.00045 0.00021 0.00076 2.16650 A55 1.86451 0.00088 -0.00198 0.00100 -0.00098 1.86353 A56 1.84493 0.00004 -0.00001 -0.00004 -0.00006 1.84487 A57 1.90781 -0.00004 -0.00010 -0.00008 -0.00018 1.90763 A58 1.92751 0.00002 -0.00004 -0.00006 -0.00011 1.92740 A59 1.93434 0.00000 -0.00019 0.00014 -0.00005 1.93430 A60 1.95143 -0.00004 0.00026 -0.00005 0.00021 1.95164 A61 1.89733 0.00001 0.00007 0.00009 0.00016 1.89749 A62 1.83100 0.00002 -0.00008 -0.00005 -0.00013 1.83087 A63 1.89815 -0.00002 -0.00024 0.00008 -0.00016 1.89799 A64 1.89760 0.00001 0.00035 -0.00004 0.00030 1.89790 A65 1.98657 0.00003 -0.00027 -0.00011 -0.00038 1.98619 A66 1.87630 -0.00001 0.00022 0.00011 0.00033 1.87663 A67 1.90500 0.00001 0.00022 0.00015 0.00037 1.90537 A68 1.89718 -0.00001 -0.00024 -0.00017 -0.00042 1.89676 A69 1.86281 0.00025 0.00095 0.00044 0.00139 1.86421 A70 1.89073 0.00001 -0.00003 -0.00000 -0.00003 1.89070 D1 0.87504 0.00003 -0.00287 0.00072 -0.00215 0.87289 D2 3.01620 0.00017 -0.00412 0.00163 -0.00248 3.01372 D3 -1.22784 0.00010 -0.00311 0.00046 -0.00266 -1.23050 D4 2.91033 -0.00034 -0.00352 0.00092 -0.00261 2.90773 D5 -1.23169 -0.00021 -0.00476 0.00182 -0.00294 -1.23463 D6 0.80746 -0.00028 -0.00376 0.00065 -0.00311 0.80434 D7 -1.23493 -0.00014 -0.00315 0.00048 -0.00268 -1.23761 D8 0.90624 -0.00001 -0.00439 0.00139 -0.00302 0.90322 D9 2.94538 -0.00008 -0.00339 0.00021 -0.00319 2.94219 D10 -0.96270 -0.00040 0.00069 -0.00065 -0.00003 -0.96273 D11 -3.08791 0.00008 0.00179 -0.00090 0.00085 -3.08706 D12 1.15604 -0.00007 0.00055 -0.00033 0.00017 1.15621 D13 2.85463 0.00002 0.00150 0.00211 0.00362 2.85824 D14 -1.26382 0.00004 0.00079 0.00182 0.00262 -1.26120 D15 0.77322 0.00004 0.00027 0.00202 0.00231 0.77552 D16 -1.31992 -0.00003 0.00112 0.00252 0.00364 -1.31627 D17 0.84482 -0.00000 0.00042 0.00223 0.00264 0.84746 D18 2.88186 -0.00001 -0.00010 0.00243 0.00233 2.88419 D19 0.71321 -0.00013 0.00190 0.00224 0.00414 0.71735 D20 2.87795 -0.00010 0.00120 0.00195 0.00314 2.88109 D21 -1.36820 -0.00010 0.00068 0.00215 0.00283 -1.36537 D22 -0.90076 0.00002 0.00070 0.00045 0.00115 -0.89961 D23 -3.02680 0.00005 0.00059 0.00089 0.00148 -3.02532 D24 1.17523 -0.00012 -0.00002 0.00079 0.00078 1.17600 D25 -3.03881 -0.00000 0.00108 0.00004 0.00112 -3.03769 D26 1.11834 0.00003 0.00097 0.00048 0.00145 1.11979 D27 -0.96282 -0.00015 0.00036 0.00038 0.00074 -0.96207 D28 1.20049 0.00004 0.00050 0.00077 0.00127 1.20176 D29 -0.92554 0.00007 0.00038 0.00121 0.00160 -0.92395 D30 -3.00670 -0.00011 -0.00022 0.00111 0.00089 -3.00581 D31 1.99954 0.00011 -0.01982 0.00872 -0.01111 1.98844 D32 -1.40515 0.00013 -0.03503 0.01806 -0.01698 -1.42213 D33 -2.13838 0.00013 -0.01980 0.00905 -0.01074 -2.14911 D34 0.74011 0.00015 -0.03501 0.01840 -0.01661 0.72350 D35 -0.06632 0.00009 -0.01976 0.00906 -0.01070 -0.07702 D36 2.81217 0.00011 -0.03497 0.01840 -0.01657 2.79560 D37 1.02137 0.00052 0.00469 -0.00038 0.00437 1.02575 D38 -3.12404 -0.00117 0.00546 0.00005 0.00535 -3.11869 D39 -1.09888 0.00052 0.00666 0.00031 0.00697 -1.09190 D40 3.13239 -0.00017 0.00369 -0.00317 0.00051 3.13291 D41 -1.04878 -0.00021 0.00410 -0.00333 0.00077 -1.04801 D42 1.04128 -0.00016 0.00435 -0.00306 0.00130 1.04258 D43 0.97011 0.00011 0.00407 -0.00278 0.00128 0.97139 D44 3.07212 0.00007 0.00448 -0.00294 0.00154 3.07366 D45 -1.12100 0.00011 0.00473 -0.00267 0.00206 -1.11894 D46 -1.06854 0.00000 0.00473 -0.00313 0.00160 -1.06694 D47 1.03347 -0.00004 0.00515 -0.00328 0.00186 1.03534 D48 3.12353 0.00000 0.00540 -0.00301 0.00238 3.12592 D49 -0.75344 0.00013 0.00392 0.00030 0.00421 -0.74923 D50 1.41794 0.00022 0.00400 0.00006 0.00406 1.42200 D51 -2.80902 0.00013 0.00398 0.00027 0.00425 -2.80478 D52 0.96009 0.00034 0.00420 -0.00099 0.00324 0.96333 D53 3.07438 -0.00026 0.00007 -0.00058 -0.00051 3.07387 D54 -1.13619 0.00000 0.00255 -0.00039 0.00216 -1.13403 D55 3.04270 0.00039 0.00434 -0.00119 0.00318 3.04588 D56 -1.12618 -0.00020 0.00021 -0.00078 -0.00058 -1.12676 D57 0.94642 0.00006 0.00269 -0.00059 0.00210 0.94852 D58 -1.11492 0.00027 0.00375 -0.00111 0.00266 -1.11226 D59 0.99938 -0.00032 -0.00038 -0.00070 -0.00110 0.99828 D60 3.07198 -0.00006 0.00210 -0.00051 0.00158 3.07356 D61 -3.05972 -0.00004 0.00200 0.00152 0.00354 -3.05619 D62 1.10905 0.00001 0.00183 0.00173 0.00354 1.11259 D63 -0.99901 0.00024 0.00311 0.00153 0.00464 -0.99437 D64 2.98120 -0.00000 -0.00752 0.00310 -0.00443 2.97677 D65 -0.16606 0.00002 -0.00754 0.00462 -0.00292 -0.16898 D66 0.10446 -0.00002 0.00780 -0.00630 0.00150 0.10596 D67 -3.04280 0.00000 0.00778 -0.00478 0.00301 -3.03979 D68 -0.99620 -0.00043 -0.00657 0.00096 -0.00562 -1.00182 D69 -3.12036 -0.00004 -0.00229 0.00060 -0.00168 -3.12204 D70 1.09709 -0.00050 -0.00618 0.00069 -0.00547 1.09162 D71 -3.01652 -0.00038 0.00135 0.00017 0.00150 -3.01502 D72 1.14250 0.00001 0.00563 -0.00019 0.00544 1.14794 D73 -0.92323 -0.00045 0.00174 -0.00010 0.00165 -0.92158 D74 1.15253 0.00011 -0.00028 0.00014 -0.00020 1.15232 D75 -0.97163 0.00050 0.00400 -0.00023 0.00374 -0.96790 D76 -3.03737 0.00004 0.00011 -0.00014 -0.00006 -3.03742 D77 -0.97329 -0.00076 -0.15999 -0.00088 -0.16092 -1.13421 D78 2.13137 0.00059 -0.15756 -0.00097 -0.15857 1.97281 D79 1.11672 -0.00155 -0.16505 -0.00034 -0.16528 0.95144 D80 -2.06180 -0.00020 -0.16262 -0.00043 -0.16293 -2.22473 D81 -3.04359 -0.00245 -0.16676 -0.00059 -0.16743 3.07216 D82 0.06107 -0.00110 -0.16433 -0.00068 -0.16508 -0.10401 D83 -1.73056 -0.00021 0.17061 -0.00079 0.16992 -1.56064 D84 2.42041 -0.00001 0.17110 -0.00038 0.17071 2.59113 D85 0.24218 0.00186 0.16705 -0.00034 0.16661 0.40879 D86 3.03715 0.00003 0.00111 -0.00011 0.00100 3.03816 D87 0.95434 0.00002 0.00140 -0.00021 0.00118 0.95553 D88 -1.13231 0.00002 0.00140 -0.00023 0.00116 -1.13114 D89 0.95462 0.00000 0.00018 -0.00011 0.00007 0.95469 D90 -1.12819 -0.00000 0.00046 -0.00022 0.00025 -1.12794 D91 3.06834 -0.00001 0.00046 -0.00023 0.00023 3.06857 D92 -1.14696 0.00001 0.00024 0.00000 0.00024 -1.14672 D93 3.05341 0.00000 0.00052 -0.00010 0.00042 3.05383 D94 0.96676 0.00000 0.00052 -0.00012 0.00040 0.96716 D95 -2.86826 -0.00004 0.00317 -0.00252 0.00065 -2.86761 D96 -0.74238 0.00001 0.00321 -0.00234 0.00087 -0.74151 D97 1.33813 -0.00004 0.00314 -0.00275 0.00040 1.33853 D98 2.32645 0.00005 0.01552 0.00322 0.01874 2.34519 D99 -1.91862 0.00004 0.01585 0.00337 0.01921 -1.89941 D100 0.19870 0.00004 0.01560 0.00304 0.01864 0.21734 D101 -0.80953 0.00003 0.01554 0.00171 0.01725 -0.79228 D102 1.22858 0.00002 0.01586 0.00186 0.01772 1.24630 D103 -2.93728 0.00002 0.01561 0.00153 0.01715 -2.92013 D104 3.08889 0.00129 0.00022 0.00100 0.00121 3.09010 D105 -0.01511 -0.00008 -0.00229 0.00111 -0.00116 -0.01626 D106 -2.93873 0.00006 -0.00326 0.00529 0.00204 -2.93669 D107 -0.87353 0.00004 -0.00348 0.00525 0.00177 -0.87176 D108 1.24633 0.00003 -0.00334 0.00543 0.00209 1.24841 Item Value Threshold Converged? Maximum Force 0.002453 0.002500 YES RMS Force 0.000426 0.001667 YES Maximum Displacement 0.251796 0.010000 NO RMS Displacement 0.042314 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546918 0.000000 3 O 1.446088 2.472522 0.000000 4 C 1.537473 2.567612 2.353709 0.000000 5 C 2.538586 1.534570 2.874282 3.905112 0.000000 6 N 2.462359 1.454798 3.736343 3.095365 2.456146 7 C 2.429051 2.917677 1.421344 3.691008 2.510564 8 C 2.542350 3.909127 3.005097 1.536051 5.080431 9 O 2.433536 3.097249 2.642667 1.420628 4.351507 10 C 2.907993 2.521271 2.419126 4.245410 1.534453 11 O 3.759687 2.383433 4.154598 4.927133 1.422174 12 C 3.505099 2.486453 4.767035 3.647507 3.565528 13 C 3.688969 4.308789 2.319221 4.630007 3.916338 14 O 2.911485 3.499563 2.341280 4.283762 2.924665 15 C 3.900557 5.086599 4.338337 2.534115 6.400242 16 O 2.894802 4.181967 3.652838 2.391491 5.240547 17 C 4.761523 3.822569 6.108077 4.889997 4.677715 18 O 3.810759 2.844294 4.894634 3.645139 4.031954 19 O 4.143528 4.587743 2.777165 4.820415 4.345155 20 O 4.543632 5.313326 3.221295 5.469041 4.847955 21 O 4.898426 6.225888 5.224373 3.743871 7.434410 22 H 1.094872 2.177885 2.079222 2.165594 2.870106 23 H 2.167885 1.094209 2.805072 2.700194 2.159530 24 H 2.150638 2.674375 3.295552 1.094056 4.168572 25 H 2.821901 2.155794 3.269895 4.290307 1.102603 26 H 2.922428 2.117962 4.177666 3.745736 2.638592 27 H 2.774125 4.272823 2.682415 2.164315 5.215105 28 H 2.434089 3.201641 2.086078 1.926343 4.180861 29 H 3.904553 3.477228 3.359861 5.302870 2.174698 30 H 3.287206 2.789119 2.692817 4.351780 2.156240 31 H 4.472621 3.229840 4.702915 5.753311 1.950957 32 H 3.529782 4.350715 2.738454 4.721997 3.877945 33 H 4.169281 5.115256 4.895507 2.728752 6.545898 34 H 4.234298 5.347506 4.424029 2.824788 6.644290 35 H 3.830323 5.151063 4.442755 3.203605 6.194320 36 H 5.302229 4.548478 6.677789 5.121263 5.589843 37 H 5.504462 4.344861 6.762000 5.754939 4.960389 38 H 4.809583 4.021046 6.192121 5.096733 4.725912 39 H 5.022320 5.554333 3.611155 5.602487 5.296334 40 H 5.725843 6.973353 6.101715 4.459361 8.252685 6 7 8 9 10 6 N 0.000000 7 C 4.221086 0.000000 8 C 4.328626 4.321261 0.000000 9 O 3.886842 3.976656 2.435644 0.000000 10 C 3.805004 1.528667 5.262606 4.399003 0.000000 11 O 2.859696 3.775579 6.255484 5.193070 2.444845 12 C 1.374014 5.396902 4.941026 4.188427 4.871985 13 C 5.682828 1.543492 5.026861 4.588419 2.584882 14 O 4.494720 1.397984 4.635511 4.930626 2.380023 15 C 5.356313 5.718008 1.524801 2.906221 6.600266 16 O 4.260868 4.729746 1.423555 3.650004 5.657333 17 C 2.444468 6.663529 5.983672 5.582842 6.119401 18 O 2.282313 5.654278 5.042646 3.770183 5.103830 19 O 6.035740 2.413445 5.380374 4.374020 2.968163 20 O 6.610707 2.420867 5.589583 5.548998 3.565923 21 O 6.456833 6.504745 2.358463 4.244010 7.573396 22 H 2.654541 2.739937 2.642755 3.356453 3.377669 23 H 2.056063 3.377416 4.200980 2.718338 2.825485 24 H 2.677700 4.521952 2.148613 2.026838 4.834948 25 H 2.655715 2.763251 5.249169 5.012646 2.155720 26 H 1.010971 4.462041 4.762766 4.719859 4.079283 27 H 4.968365 3.912980 1.102822 2.722938 5.084074 28 H 4.276949 3.346689 2.741056 0.973146 3.897934 29 H 4.615543 2.157804 6.240777 5.485300 1.096830 30 H 4.147277 2.155911 5.493541 4.152876 1.093628 31 H 3.702701 4.045146 7.008588 6.035481 2.632014 32 H 5.361258 1.921812 4.800789 5.324915 3.159912 33 H 5.111507 6.275416 2.155308 3.172359 6.970288 34 H 5.802808 5.826106 2.166612 2.631217 6.675671 35 H 5.203339 5.513034 1.920029 4.320977 6.544151 36 H 3.232720 7.398989 6.103163 5.759975 6.966399 37 H 3.080608 7.176645 6.950523 6.314022 6.419631 38 H 2.568387 6.656191 6.017304 6.012016 6.213370 39 H 6.998377 3.245142 6.001524 5.091491 3.877619 40 H 7.115602 7.416089 3.203955 4.835426 8.436374 11 12 13 14 15 11 O 0.000000 12 C 3.557409 0.000000 13 C 5.016622 6.776052 0.000000 14 O 4.247791 5.818514 2.384736 0.000000 15 C 7.458217 5.648670 6.273444 6.136293 0.000000 16 O 6.444362 4.981992 5.642260 4.639013 2.409709 17 C 4.512243 1.522901 8.114372 6.872490 6.599735 18 O 3.932344 1.222403 6.871972 6.329238 5.538456 19 O 5.221446 6.936015 1.342346 3.586056 6.424602 20 O 5.993678 7.780955 1.211552 2.652642 6.836555 21 O 8.593668 6.849174 6.943781 6.707664 1.433281 22 H 4.164412 3.847224 4.063596 2.660043 4.106498 23 H 2.570538 2.520976 4.536423 4.265419 5.161233 24 H 4.990100 2.910115 5.604370 5.025668 2.765773 25 H 2.080437 3.925617 4.237900 2.609805 6.658920 26 H 3.061134 2.052603 5.991260 4.427085 5.882619 27 H 6.485738 5.730414 4.330726 4.240869 2.144388 28 H 5.108494 4.779455 3.731703 4.426072 3.417939 29 H 2.753413 5.705391 2.877164 2.599810 7.621732 30 H 2.655471 4.983499 2.776882 3.319387 6.679379 31 H 0.970106 4.451459 5.181471 4.365274 8.278988 32 H 5.196682 6.672528 2.277004 0.975618 6.257701 33 H 7.470871 5.171894 7.006451 6.687780 1.100518 34 H 7.645026 6.022603 6.184457 6.454293 1.096359 35 H 7.414283 5.857245 6.283810 5.358220 2.393654 36 H 5.491337 2.140971 8.802964 7.654696 6.473851 37 H 4.474147 2.142751 8.617962 7.426190 7.592172 38 H 4.710051 2.205395 8.163912 6.639102 6.749723 39 H 6.155755 7.894479 1.874849 4.258042 6.958163 40 H 9.354492 7.362186 7.841093 7.659712 1.965797 16 17 18 19 20 16 O 0.000000 17 C 5.739067 0.000000 18 O 5.393344 2.406216 0.000000 19 O 6.257785 8.377304 6.797914 0.000000 20 O 6.067633 9.054622 7.962650 2.257163 0.000000 21 O 2.697311 7.671925 6.863858 7.236250 7.290320 22 H 2.438814 4.845639 4.424672 4.795454 4.694348 23 H 4.760378 4.013514 2.380952 4.489386 5.659255 24 H 2.615231 4.019954 2.932906 5.780631 6.474863 25 H 5.122274 4.782506 4.649303 4.945365 4.959272 26 H 4.405125 2.541669 3.160233 6.527722 6.800879 27 H 2.081598 6.865811 5.809379 4.720354 4.758042 28 H 3.979929 6.228970 4.420905 3.438551 4.697542 29 H 6.536027 6.837953 6.013202 3.364988 3.620744 30 H 6.119057 6.343624 4.953793 2.627523 3.907793 31 H 7.138505 5.268768 4.879205 5.457173 6.055784 32 H 4.817227 7.735765 7.144761 3.600926 2.102726 33 H 2.698190 5.968566 5.041542 7.135879 7.661064 34 H 3.360009 7.111042 5.706057 6.116889 6.800022 35 H 0.973338 6.527450 6.237194 6.906936 6.587993 36 H 5.877884 1.092990 2.646581 9.007615 9.750313 37 H 6.766565 1.095482 2.798845 8.820667 9.595528 38 H 5.524844 1.094886 3.306468 8.596315 9.001280 39 H 6.913145 9.341722 7.725040 0.977013 2.305754 40 H 3.521020 8.108660 7.302060 8.056259 8.207667 21 22 23 24 25 21 O 0.000000 22 H 4.857621 0.000000 23 H 6.438435 3.066530 0.000000 24 H 4.014138 2.601578 2.769524 0.000000 25 H 7.545260 2.715662 3.057610 4.519913 0.000000 26 H 6.836064 2.738602 2.942767 3.364460 2.415079 27 H 2.629811 2.890376 4.566368 3.058429 5.385118 28 H 4.602708 3.390906 2.863366 2.796306 4.870720 29 H 8.527273 4.202862 3.826919 5.884387 2.474936 30 H 7.762372 4.017538 2.651910 4.941671 3.057535 31 H 9.360592 4.767153 3.489848 5.882036 2.301695 32 H 6.659805 3.235349 5.061842 5.564642 3.578658 33 H 2.094537 4.369861 5.148695 2.505758 6.808995 34 H 2.103448 4.668511 5.221353 3.193191 7.054600 35 H 2.139819 3.362759 5.697027 3.408315 6.042947 36 H 7.522363 5.412184 4.624984 4.119191 5.739959 37 H 8.712072 5.654157 4.427046 4.943276 5.114670 38 H 7.677199 4.645730 4.478959 4.288172 4.574845 39 H 7.662323 5.624383 5.443745 6.603465 5.849729 40 H 0.968147 5.725838 7.111689 4.585314 8.396007 26 27 28 29 30 26 H 0.000000 27 H 5.375475 0.000000 28 H 5.052642 2.638812 0.000000 29 H 4.727081 5.994095 4.940998 0.000000 30 H 4.632192 5.314875 3.601547 1.775618 0.000000 31 H 3.723378 7.153005 5.857929 2.531758 2.947221 32 H 5.301551 4.213565 4.737334 3.294072 3.983992 33 H 5.651219 3.055709 3.911691 8.018618 7.037211 34 H 6.454635 2.451907 3.061727 7.715088 6.587096 35 H 5.315622 2.395188 4.642574 7.400604 7.000746 36 H 3.437371 7.078853 6.524506 7.758777 7.123762 37 H 3.146895 7.784871 6.905920 7.037992 6.582008 38 H 2.239022 6.879826 6.605900 6.855260 6.616429 39 H 7.479933 5.225397 4.125256 4.133198 3.542356 40 H 7.524917 3.548344 5.278434 9.415480 8.571689 31 32 33 34 35 31 H 0.000000 32 H 5.286967 0.000000 33 H 8.344618 6.934215 0.000000 34 H 8.474641 6.551327 1.785369 0.000000 35 H 8.096885 5.401371 2.750321 3.411891 0.000000 36 H 6.293196 8.470053 5.696260 6.985549 6.568470 37 H 5.140453 8.338647 6.974868 8.033952 7.582893 38 H 5.363569 7.480257 6.166944 7.394374 6.280645 39 H 6.335489 4.083421 7.750105 6.576310 7.478529 40 H 10.156354 7.625204 2.284475 2.426930 2.921703 36 37 38 39 40 36 H 0.000000 37 H 1.765141 0.000000 38 H 1.783066 1.779614 0.000000 39 H 9.953010 9.793925 9.556342 0.000000 40 H 7.836420 9.152284 8.159041 8.462530 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129704 0.092888 -0.296397 2 6 0 0.333715 -1.398509 0.060069 3 8 0 -1.168123 0.564267 0.133275 4 6 0 1.122863 1.017119 0.426966 5 6 0 -0.860351 -2.242093 -0.406279 6 7 0 1.567489 -1.892177 -0.531986 7 6 0 -2.284034 -0.175154 -0.344446 8 6 0 1.178164 2.407813 -0.222931 9 8 0 0.801035 1.115918 1.807129 10 6 0 -2.176204 -1.634522 0.097639 11 8 0 -0.669803 -3.560138 0.092746 12 6 0 2.650265 -2.288416 0.215346 13 6 0 -3.484095 0.589616 0.253340 14 8 0 -2.389673 -0.134540 -1.737842 15 6 0 2.153232 3.331173 0.499333 16 8 0 1.592696 2.239157 -1.574311 17 6 0 3.755709 -2.981048 -0.570455 18 8 0 2.731274 -2.099490 1.420341 19 8 0 -3.529956 0.542186 1.594064 20 8 0 -4.275115 1.199034 -0.432775 21 8 0 2.209124 4.528033 -0.287240 22 1 0 0.220284 0.232675 -1.378525 23 1 0 0.444640 -1.496158 1.144252 24 1 0 2.119065 0.568738 0.367871 25 1 0 -0.876257 -2.248344 -1.508750 26 1 0 1.537384 -2.165075 -1.504962 27 1 0 0.175034 2.864373 -0.184207 28 1 0 -0.166618 1.212084 1.844720 29 1 0 -3.031685 -2.198650 -0.293445 30 1 0 -2.199967 -1.687504 1.189725 31 1 0 -1.379925 -4.117129 -0.263053 32 1 0 -2.936473 0.643387 -1.956177 33 1 0 3.141368 2.849268 0.549273 34 1 0 1.806900 3.530307 1.520314 35 1 0 1.858463 3.128445 -1.867435 36 1 0 4.718460 -2.563418 -0.264965 37 1 0 3.759814 -4.044894 -0.309123 38 1 0 3.651365 -2.887153 -1.656305 39 1 0 -4.290000 1.090403 1.870371 40 1 0 2.950228 5.065273 0.028111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2985554 0.2653619 0.1649358 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1946.4852641580 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34953055 A.U. after 12 cycles Convg = 0.9396D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001213464 RMS 0.000219677 Step number 24 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00174 0.00227 0.00263 0.00449 0.00487 Eigenvalues --- 0.00529 0.00544 0.00822 0.01082 0.01197 Eigenvalues --- 0.01346 0.01420 0.01500 0.01625 0.02134 Eigenvalues --- 0.02274 0.02580 0.02753 0.03074 0.03529 Eigenvalues --- 0.04174 0.04289 0.04319 0.04385 0.04648 Eigenvalues --- 0.04743 0.04840 0.05103 0.05122 0.05176 Eigenvalues --- 0.05677 0.05841 0.05932 0.06152 0.06195 Eigenvalues --- 0.06988 0.07224 0.07377 0.07413 0.07780 Eigenvalues --- 0.07849 0.08053 0.08198 0.09061 0.11106 Eigenvalues --- 0.11351 0.12118 0.13481 0.14660 0.15158 Eigenvalues --- 0.15432 0.15748 0.15861 0.15991 0.16006 Eigenvalues --- 0.16021 0.16095 0.16122 0.16262 0.16546 Eigenvalues --- 0.17033 0.17510 0.17838 0.18168 0.19258 Eigenvalues --- 0.19673 0.20343 0.21186 0.21916 0.23504 Eigenvalues --- 0.24757 0.24977 0.25142 0.26200 0.26567 Eigenvalues --- 0.26895 0.27139 0.27748 0.29387 0.30701 Eigenvalues --- 0.31986 0.34087 0.34235 0.34325 0.34383 Eigenvalues --- 0.34409 0.34517 0.34530 0.34544 0.34568 Eigenvalues --- 0.34585 0.34676 0.34704 0.36252 0.37113 Eigenvalues --- 0.38044 0.39074 0.40643 0.41329 0.41403 Eigenvalues --- 0.41588 0.42186 0.45821 0.51292 0.51333 Eigenvalues --- 0.51392 0.51500 0.52190 0.61320 0.65050 Eigenvalues --- 0.72087 0.82367 0.94064 1.022591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.06167 -1.06167 Cosine: 0.999 > 0.500 Length: 1.001 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.04866415 RMS(Int)= 0.00527504 Iteration 2 RMS(Cart)= 0.00580034 RMS(Int)= 0.00009630 Iteration 3 RMS(Cart)= 0.00009488 RMS(Int)= 0.00001653 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92325 0.00008 0.00062 -0.00010 0.00053 2.92378 R2 2.73271 -0.00073 -0.00040 -0.00079 -0.00117 2.73154 R3 2.90540 0.00009 -0.00039 -0.00058 -0.00097 2.90444 R4 2.06901 0.00006 0.00011 0.00029 0.00039 2.06940 R5 2.89992 -0.00008 -0.00021 0.00083 0.00064 2.90055 R6 2.74917 -0.00035 0.00031 -0.00174 -0.00143 2.74774 R7 2.06775 -0.00005 -0.00004 -0.00018 -0.00022 2.06753 R8 2.68595 0.00008 0.00556 0.00421 0.00975 2.69570 R9 2.90272 -0.00001 -0.00000 0.00002 0.00002 2.90274 R10 2.68460 0.00009 0.00009 0.00013 0.00023 2.68482 R11 2.06747 0.00002 0.00004 0.00034 0.00038 2.06784 R12 2.89970 -0.00004 0.00026 0.00113 0.00138 2.90108 R13 2.68752 0.00001 0.00024 -0.00057 -0.00033 2.68719 R14 2.08362 -0.00002 -0.00020 -0.00008 -0.00028 2.08334 R15 2.59651 -0.00022 -0.00010 -0.00004 -0.00013 2.59638 R16 1.91046 -0.00007 0.00003 -0.00004 -0.00002 1.91044 R17 2.88876 0.00061 -0.00083 -0.00196 -0.00280 2.88596 R18 2.91678 -0.00055 -0.00011 -0.00027 -0.00038 2.91640 R19 2.64181 -0.00080 -0.00572 -0.00329 -0.00901 2.63280 R20 2.88146 0.00007 -0.00020 0.00032 0.00012 2.88157 R21 2.69013 -0.00007 -0.00019 0.00001 -0.00018 2.68995 R22 2.08403 0.00000 0.00010 -0.00006 0.00004 2.08407 R23 1.83898 0.00018 0.00004 -0.00007 -0.00002 1.83896 R24 2.07271 -0.00009 -0.00007 0.00004 -0.00004 2.07267 R25 2.06666 0.00031 -0.00023 -0.00049 -0.00072 2.06593 R26 1.83324 0.00001 0.00001 -0.00005 -0.00004 1.83319 R27 2.87787 -0.00013 0.00014 0.00028 0.00043 2.87829 R28 2.31001 -0.00005 0.00010 -0.00033 -0.00023 2.30978 R29 2.53667 -0.00121 -0.00029 0.00053 0.00024 2.53691 R30 2.28950 0.00052 0.00001 -0.00063 -0.00061 2.28889 R31 1.84365 0.00023 0.00108 0.00022 0.00130 1.84495 R32 2.70851 0.00006 0.00006 -0.00002 0.00004 2.70855 R33 2.07968 -0.00000 -0.00003 -0.00002 -0.00005 2.07962 R34 2.07182 -0.00004 0.00004 -0.00002 0.00001 2.07183 R35 1.83934 -0.00001 0.00002 -0.00004 -0.00002 1.83932 R36 2.06545 0.00000 -0.00023 -0.00012 -0.00035 2.06510 R37 2.07016 0.00002 0.00020 0.00002 0.00022 2.07038 R38 2.06903 -0.00002 0.00003 0.00013 0.00016 2.06920 R39 1.84629 -0.00031 0.00015 0.00002 0.00017 1.84646 R40 1.82953 -0.00002 0.00002 0.00002 0.00003 1.82957 A1 1.94353 0.00014 0.00054 -0.00105 -0.00051 1.94302 A2 1.96704 -0.00025 -0.00093 0.00016 -0.00075 1.96628 A3 1.91764 0.00008 -0.00027 0.00031 0.00003 1.91767 A4 1.81728 -0.00007 -0.00019 0.00103 0.00083 1.81811 A5 1.90318 -0.00007 0.00031 -0.00011 0.00021 1.90339 A6 1.91221 0.00016 0.00059 -0.00033 0.00026 1.91247 A7 1.93622 0.00005 0.00063 -0.00018 0.00045 1.93666 A8 1.92327 -0.00006 0.00003 -0.00067 -0.00064 1.92263 A9 1.90470 0.00002 -0.00039 0.00088 0.00049 1.90519 A10 1.92802 0.00007 -0.00063 0.00272 0.00208 1.93010 A11 1.90809 -0.00005 0.00031 -0.00028 0.00004 1.90813 A12 1.86187 -0.00002 0.00002 -0.00256 -0.00254 1.85933 A13 2.02103 -0.00005 -0.00193 -0.00233 -0.00430 2.01673 A14 1.94813 0.00009 0.00065 0.00013 0.00077 1.94891 A15 1.93110 -0.00022 -0.00047 0.00077 0.00030 1.93140 A16 1.89274 0.00008 0.00027 -0.00093 -0.00065 1.89209 A17 1.93503 0.00012 -0.00091 0.00069 -0.00022 1.93481 A18 1.89169 -0.00013 0.00067 -0.00122 -0.00055 1.89114 A19 1.86216 0.00007 -0.00019 0.00049 0.00030 1.86246 A20 1.92815 -0.00009 0.00016 0.00027 0.00042 1.92857 A21 1.87400 0.00003 0.00007 0.00016 0.00023 1.87424 A22 1.89463 0.00012 0.00085 -0.00067 0.00018 1.89481 A23 1.94618 0.00004 -0.00040 -0.00105 -0.00145 1.94473 A24 1.89467 -0.00008 -0.00083 0.00087 0.00005 1.89471 A25 1.92573 -0.00001 0.00021 0.00041 0.00061 1.92634 A26 2.14697 -0.00012 -0.00012 0.00124 0.00102 2.14799 A27 2.04656 0.00004 -0.00071 0.00299 0.00218 2.04874 A28 2.05905 0.00008 -0.00058 0.00298 0.00231 2.06136 A29 1.92204 -0.00017 -0.00211 -0.00020 -0.00230 1.91974 A30 1.79516 0.00028 -0.00758 -0.00885 -0.01639 1.77877 A31 1.95974 0.00050 0.00871 0.00334 0.01206 1.97181 A32 1.99968 -0.00074 0.00554 0.00479 0.01031 2.00999 A33 1.89791 -0.00023 -0.00564 -0.00144 -0.00709 1.89083 A34 1.88902 0.00041 0.00173 0.00240 0.00417 1.89319 A35 1.95074 0.00010 -0.00022 0.00068 0.00046 1.95120 A36 1.88059 -0.00007 0.00102 -0.00055 0.00047 1.88106 A37 1.90415 -0.00001 -0.00035 -0.00030 -0.00065 1.90350 A38 1.91261 -0.00001 -0.00021 0.00017 -0.00004 1.91257 A39 1.89055 -0.00003 -0.00037 0.00000 -0.00037 1.89018 A40 1.92544 0.00003 0.00013 -0.00000 0.00013 1.92557 A41 1.84384 -0.00002 -0.00017 0.00033 0.00016 1.84400 A42 1.92146 -0.00019 -0.00160 0.00099 -0.00063 1.92083 A43 1.92634 0.00003 -0.00181 -0.00051 -0.00231 1.92403 A44 1.90434 -0.00004 0.00007 -0.00036 -0.00029 1.90404 A45 1.91015 -0.00012 -0.00141 0.00096 -0.00045 1.90970 A46 1.91082 0.00018 0.00169 -0.00098 0.00071 1.91153 A47 1.89040 0.00015 0.00318 -0.00013 0.00304 1.89345 A48 1.88110 0.00002 -0.00051 0.00014 -0.00037 1.88073 A49 2.00703 -0.00001 -0.00011 -0.00054 -0.00065 2.00639 A50 2.14577 0.00005 -0.00007 0.00046 0.00039 2.14616 A51 2.13038 -0.00004 0.00018 0.00008 0.00026 2.13064 A52 1.97783 0.00007 -0.00037 -0.00341 -0.00378 1.97404 A53 2.13830 -0.00014 -0.00036 0.00203 0.00166 2.13996 A54 2.16650 0.00009 0.00081 0.00107 0.00186 2.16836 A55 1.86353 0.00031 -0.00104 -0.00118 -0.00222 1.86132 A56 1.84487 0.00004 -0.00006 0.00007 0.00001 1.84488 A57 1.90763 -0.00002 -0.00019 0.00007 -0.00012 1.90750 A58 1.92740 0.00004 -0.00011 0.00013 0.00002 1.92742 A59 1.93430 -0.00000 -0.00005 0.00015 0.00010 1.93440 A60 1.95164 -0.00006 0.00022 -0.00040 -0.00018 1.95147 A61 1.89749 0.00000 0.00017 -0.00000 0.00017 1.89765 A62 1.83087 -0.00000 -0.00014 -0.00024 -0.00038 1.83048 A63 1.89799 -0.00001 -0.00017 -0.00005 -0.00022 1.89777 A64 1.89790 0.00001 0.00032 -0.00026 0.00006 1.89796 A65 1.98619 0.00000 -0.00040 0.00020 -0.00021 1.98598 A66 1.87663 -0.00001 0.00035 0.00034 0.00069 1.87732 A67 1.90537 0.00001 0.00039 0.00026 0.00065 1.90603 A68 1.89676 -0.00001 -0.00044 -0.00048 -0.00093 1.89583 A69 1.86421 0.00020 0.00148 0.00127 0.00274 1.86695 A70 1.89070 0.00002 -0.00003 0.00023 0.00020 1.89090 D1 0.87289 0.00000 -0.00228 0.00422 0.00194 0.87483 D2 3.01372 0.00008 -0.00264 0.00708 0.00444 3.01816 D3 -1.23050 0.00003 -0.00282 0.00411 0.00129 -1.22921 D4 2.90773 -0.00015 -0.00277 0.00492 0.00217 2.90989 D5 -1.23463 -0.00007 -0.00312 0.00779 0.00467 -1.22996 D6 0.80434 -0.00013 -0.00330 0.00482 0.00151 0.80586 D7 -1.23761 -0.00006 -0.00285 0.00484 0.00200 -1.23561 D8 0.90322 0.00002 -0.00320 0.00770 0.00450 0.90772 D9 2.94219 -0.00003 -0.00339 0.00473 0.00135 2.94354 D10 -0.96273 -0.00013 -0.00004 -0.00552 -0.00552 -0.96825 D11 -3.08706 0.00013 0.00090 -0.00578 -0.00485 -3.09191 D12 1.15621 0.00002 0.00018 -0.00588 -0.00567 1.15054 D13 2.85824 -0.00003 0.00384 0.00081 0.00464 2.86289 D14 -1.26120 0.00003 0.00278 0.00236 0.00513 -1.25607 D15 0.77552 0.00003 0.00245 0.00283 0.00528 0.78080 D16 -1.31627 -0.00004 0.00386 0.00028 0.00414 -1.31213 D17 0.84746 0.00002 0.00280 0.00183 0.00463 0.85209 D18 2.88419 0.00002 0.00247 0.00230 0.00478 2.88897 D19 0.71735 -0.00008 0.00439 0.00054 0.00494 0.72228 D20 2.88109 -0.00003 0.00333 0.00209 0.00542 2.88651 D21 -1.36537 -0.00002 0.00300 0.00256 0.00557 -1.35980 D22 -0.89961 0.00002 0.00122 0.00091 0.00213 -0.89748 D23 -3.02532 0.00001 0.00157 0.00193 0.00350 -3.02182 D24 1.17600 -0.00006 0.00082 0.00172 0.00255 1.17855 D25 -3.03769 0.00002 0.00119 0.00001 0.00120 -3.03649 D26 1.11979 0.00001 0.00154 0.00103 0.00257 1.12236 D27 -0.96207 -0.00006 0.00079 0.00082 0.00161 -0.96046 D28 1.20176 0.00004 0.00135 0.00170 0.00305 1.20481 D29 -0.92395 0.00003 0.00169 0.00273 0.00442 -0.91952 D30 -3.00581 -0.00004 0.00095 0.00252 0.00347 -3.00234 D31 1.98844 0.00007 -0.01179 0.02991 0.01811 2.00655 D32 -1.42213 0.00010 -0.01803 0.06141 0.04339 -1.37874 D33 -2.14911 0.00014 -0.01140 0.03107 0.01966 -2.12946 D34 0.72350 0.00016 -0.01764 0.06257 0.04494 0.76844 D35 -0.07702 0.00009 -0.01136 0.03070 0.01934 -0.05768 D36 2.79560 0.00012 -0.01759 0.06221 0.04462 2.84022 D37 1.02575 0.00027 0.00464 0.00316 0.00777 1.03352 D38 -3.11869 -0.00052 0.00568 0.00356 0.00933 -3.10936 D39 -1.09190 0.00035 0.00740 0.00287 0.01027 -1.08164 D40 3.13291 -0.00007 0.00055 0.00324 0.00378 3.13669 D41 -1.04801 -0.00007 0.00082 0.00350 0.00432 -1.04369 D42 1.04258 -0.00008 0.00138 0.00300 0.00438 1.04696 D43 0.97139 0.00006 0.00136 0.00164 0.00300 0.97439 D44 3.07366 0.00006 0.00163 0.00190 0.00354 3.07720 D45 -1.11894 0.00005 0.00219 0.00141 0.00360 -1.11534 D46 -1.06694 -0.00001 0.00170 0.00139 0.00309 -1.06385 D47 1.03534 -0.00001 0.00198 0.00165 0.00363 1.03896 D48 3.12592 -0.00002 0.00253 0.00115 0.00369 3.12961 D49 -0.74923 0.00011 0.00447 0.00192 0.00640 -0.74283 D50 1.42200 0.00015 0.00431 0.00314 0.00745 1.42945 D51 -2.80478 0.00009 0.00451 0.00233 0.00684 -2.79793 D52 0.96333 0.00014 0.00344 -0.00300 0.00043 0.96376 D53 3.07387 -0.00011 -0.00055 -0.00149 -0.00203 3.07184 D54 -1.13403 0.00006 0.00230 -0.00217 0.00012 -1.13391 D55 3.04588 0.00014 0.00337 -0.00330 0.00006 3.04594 D56 -1.12676 -0.00012 -0.00061 -0.00179 -0.00240 -1.12917 D57 0.94852 0.00006 0.00223 -0.00248 -0.00025 0.94828 D58 -1.11226 0.00010 0.00282 -0.00288 -0.00007 -1.11233 D59 0.99828 -0.00015 -0.00117 -0.00137 -0.00253 0.99575 D60 3.07356 0.00003 0.00168 -0.00206 -0.00038 3.07319 D61 -3.05619 -0.00003 0.00375 0.00702 0.01077 -3.04541 D62 1.11259 0.00004 0.00376 0.00722 0.01098 1.12357 D63 -0.99437 0.00011 0.00493 0.00654 0.01147 -0.98290 D64 2.97677 -0.00000 -0.00470 0.01292 0.00822 2.98499 D65 -0.16898 -0.00000 -0.00310 0.01372 0.01063 -0.15835 D66 0.10596 -0.00002 0.00160 -0.01880 -0.01721 0.08875 D67 -3.03979 -0.00002 0.00320 -0.01800 -0.01480 -3.05459 D68 -1.00182 -0.00028 -0.00597 0.00119 -0.00477 -1.00659 D69 -3.12204 -0.00011 -0.00178 0.00057 -0.00122 -3.12326 D70 1.09162 -0.00033 -0.00581 0.00075 -0.00507 1.08655 D71 -3.01502 -0.00006 0.00159 0.00953 0.01114 -3.00388 D72 1.14794 0.00011 0.00578 0.00891 0.01469 1.16263 D73 -0.92158 -0.00011 0.00175 0.00908 0.01083 -0.91075 D74 1.15232 0.00008 -0.00022 0.00427 0.00408 1.15640 D75 -0.96790 0.00024 0.00397 0.00365 0.00763 -0.96027 D76 -3.03742 0.00002 -0.00006 0.00382 0.00377 -3.03365 D77 -1.13421 -0.00024 -0.17084 -0.00029 -0.17111 -1.30531 D78 1.97281 0.00029 -0.16834 -0.01000 -0.17832 1.79449 D79 0.95144 -0.00065 -0.17547 -0.00384 -0.17936 0.77209 D80 -2.22473 -0.00012 -0.17297 -0.01354 -0.18657 -2.41130 D81 3.07216 -0.00114 -0.17776 -0.00072 -0.17845 2.89371 D82 -0.10401 -0.00061 -0.17526 -0.01042 -0.18566 -0.28967 D83 -1.56064 0.00008 0.18040 0.05145 0.23180 -1.32884 D84 2.59113 0.00013 0.18124 0.05051 0.23176 2.82289 D85 0.40879 0.00093 0.17689 0.04397 0.22089 0.62969 D86 3.03816 -0.00000 0.00107 0.00242 0.00349 3.04164 D87 0.95553 -0.00001 0.00126 0.00217 0.00343 0.95895 D88 -1.13114 -0.00003 0.00124 0.00205 0.00329 -1.12786 D89 0.95469 0.00003 0.00007 0.00256 0.00264 0.95732 D90 -1.12794 0.00002 0.00026 0.00231 0.00258 -1.12537 D91 3.06857 0.00001 0.00024 0.00220 0.00244 3.07101 D92 -1.14672 0.00002 0.00026 0.00247 0.00273 -1.14400 D93 3.05383 0.00001 0.00045 0.00222 0.00267 3.05650 D94 0.96716 -0.00000 0.00043 0.00210 0.00253 0.96969 D95 -2.86761 -0.00005 0.00069 -0.00311 -0.00242 -2.87003 D96 -0.74151 0.00002 0.00092 -0.00252 -0.00159 -0.74311 D97 1.33853 -0.00001 0.00042 -0.00241 -0.00199 1.33654 D98 2.34519 0.00004 0.01990 0.00826 0.02817 2.37336 D99 -1.89941 0.00003 0.02040 0.00851 0.02890 -1.87051 D100 0.21734 0.00003 0.01979 0.00783 0.02762 0.24497 D101 -0.79228 0.00004 0.01831 0.00747 0.02578 -0.76650 D102 1.24630 0.00003 0.01881 0.00771 0.02652 1.27282 D103 -2.92013 0.00003 0.01821 0.00703 0.02524 -2.89489 D104 3.09010 0.00059 0.00128 -0.00794 -0.00665 3.08345 D105 -0.01626 0.00005 -0.00123 0.00193 0.00070 -0.01557 D106 -2.93669 0.00005 0.00216 0.00697 0.00914 -2.92755 D107 -0.87176 0.00005 0.00188 0.00717 0.00904 -0.86272 D108 1.24841 0.00001 0.00222 0.00699 0.00921 1.25762 Item Value Threshold Converged? Maximum Force 0.001213 0.002500 YES RMS Force 0.000220 0.001667 YES Maximum Displacement 0.290287 0.010000 NO RMS Displacement 0.050141 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547198 0.000000 3 O 1.445467 2.471820 0.000000 4 C 1.536962 2.566779 2.353578 0.000000 5 C 2.539485 1.534907 2.875364 3.905251 0.000000 6 N 2.461433 1.454040 3.734892 3.090682 2.457579 7 C 2.429596 2.917764 1.426503 3.694173 2.509403 8 C 2.542603 3.909744 3.003280 1.536062 5.081624 9 O 2.433455 3.093596 2.645786 1.420748 4.350734 10 C 2.908644 2.522515 2.420103 4.247092 1.535185 11 O 3.760187 2.383777 4.153601 4.926463 1.422000 12 C 3.512528 2.486409 4.770671 3.657696 3.559602 13 C 3.677989 4.305158 2.307769 4.617898 3.919784 14 O 2.915760 3.496689 2.351073 4.291257 2.915924 15 C 3.900851 5.086336 4.339275 2.534570 6.401146 16 O 2.893343 4.184266 3.646335 2.391833 5.240932 17 C 4.761870 3.822566 6.107426 4.888139 4.677038 18 O 3.829382 2.844541 4.905983 3.678268 4.017519 19 O 4.209559 4.606126 2.856564 4.933777 4.303481 20 O 4.464253 5.287096 3.134330 5.348900 4.883262 21 O 4.898741 6.226834 5.222388 3.744370 7.435747 22 H 1.095080 2.178308 2.078988 2.165490 2.870180 23 H 2.168406 1.094092 2.804154 2.700299 2.159769 24 H 2.149852 2.674675 3.295655 1.094255 4.168783 25 H 2.824190 2.156114 3.273796 4.291096 1.102454 26 H 2.903631 2.118614 4.165745 3.716167 2.657274 27 H 2.776119 4.273808 2.681248 2.163860 5.217863 28 H 2.431958 3.192511 2.088422 1.926549 4.174852 29 H 3.904476 3.477186 3.361875 5.304030 2.173652 30 H 3.286546 2.789943 2.690396 4.352880 2.156383 31 H 4.473108 3.229600 4.705014 5.753116 1.950539 32 H 3.391721 4.261639 2.642486 4.565721 3.853523 33 H 4.169311 5.115800 4.897103 2.730724 6.546653 34 H 4.234753 5.345009 4.427881 2.823808 6.644735 35 H 3.828874 5.153224 4.435830 3.203947 6.194581 36 H 5.317008 4.552540 6.687841 5.134405 5.591172 37 H 5.497853 4.337414 6.754962 5.758217 4.941186 38 H 4.798111 4.023392 6.184134 5.069223 4.742613 39 H 5.062941 5.561888 3.657277 5.677201 5.266042 40 H 5.725100 6.972659 6.101506 4.459375 8.252678 6 7 8 9 10 6 N 0.000000 7 C 4.220322 0.000000 8 C 4.328144 4.322280 0.000000 9 O 3.877214 3.985847 2.435563 0.000000 10 C 3.806530 1.527186 5.262689 4.403050 0.000000 11 O 2.863374 3.773425 6.256196 5.188719 2.444117 12 C 1.373943 5.397621 4.956947 4.188503 4.868947 13 C 5.678062 1.543290 5.006988 4.584425 2.591985 14 O 4.492414 1.393216 4.647040 4.941768 2.368982 15 C 5.351975 5.722569 1.524862 2.908206 6.602575 16 O 4.266366 4.722199 1.423462 3.650316 5.653239 17 C 2.444102 6.662390 5.986356 5.574332 6.120147 18 O 2.282387 5.657620 5.082653 3.789837 5.094221 19 O 6.055220 2.410388 5.513412 4.509511 2.895703 20 O 6.580670 2.421492 5.427337 5.435682 3.626196 21 O 6.457002 6.505403 2.358535 4.244381 7.573130 22 H 2.655636 2.736549 2.645334 3.357253 3.376089 23 H 2.053440 3.379950 4.201106 2.713955 2.828164 24 H 2.671828 4.524146 2.148359 2.027311 4.837518 25 H 2.657223 2.762300 5.252577 5.013117 2.156284 26 H 1.010963 4.458084 4.731080 4.694886 4.091831 27 H 4.969498 3.916236 1.102843 2.720605 5.084515 28 H 4.264316 3.355394 2.744676 0.973134 3.896823 29 H 4.615730 2.156158 6.240614 5.490020 1.096810 30 H 4.148301 2.154846 5.491675 4.155988 1.093245 31 H 3.702434 4.045546 7.009286 6.034739 2.635542 32 H 5.251810 1.916633 4.616515 5.207214 3.191965 33 H 5.106058 6.279523 2.155249 3.178162 6.973674 34 H 5.794026 5.835778 2.166684 2.631453 6.680054 35 H 5.209070 5.504844 1.919672 4.321319 6.539339 36 H 3.240081 7.407671 6.129403 5.755186 6.968494 37 H 3.068849 7.161547 6.954925 6.319368 6.406221 38 H 2.570705 6.656769 5.987849 5.982749 6.227179 39 H 7.007635 3.244147 6.094124 5.181037 3.830124 40 H 7.111342 7.418571 3.203324 4.838187 8.437245 11 12 13 14 15 11 O 0.000000 12 C 3.546598 0.000000 13 C 5.021546 6.772754 0.000000 14 O 4.237111 5.817167 2.384380 0.000000 15 C 7.458081 5.662347 6.258189 6.149541 0.000000 16 O 6.447224 5.006870 5.614371 4.641464 2.409652 17 C 4.514196 1.523127 8.109899 6.868148 6.597428 18 O 3.901662 1.222283 6.871026 6.330940 5.582153 19 O 5.152188 6.964196 1.342473 3.569627 6.581887 20 O 6.051334 7.746067 1.211227 2.675687 6.664483 21 O 8.594749 6.868549 6.920858 6.720704 1.433303 22 H 4.165461 3.857202 4.049730 2.663148 4.107633 23 H 2.569078 2.517976 4.535071 4.263528 5.161362 24 H 4.991080 2.924245 5.593965 5.029088 2.764470 25 H 2.080602 3.920016 4.242173 2.602198 6.660947 26 H 3.097164 2.053909 5.984429 4.418688 5.845528 27 H 6.486505 5.744087 4.309171 4.259728 2.144182 28 H 5.096890 4.773308 3.728106 4.438372 3.425429 29 H 2.751609 5.698830 2.892513 2.584547 7.623939 30 H 2.653980 4.980135 2.782792 3.309513 6.680741 31 H 0.970083 4.436350 5.194537 4.352984 8.279305 32 H 5.194553 6.564044 2.340506 0.976303 6.079134 33 H 7.471920 5.187457 6.993421 6.696593 1.100490 34 H 7.642255 6.027972 6.176206 6.472298 1.096367 35 H 7.417063 5.883451 6.253000 5.361484 2.393832 36 H 5.484197 2.140871 8.804598 7.668202 6.493310 37 H 4.458877 2.143077 8.605438 7.397271 7.600550 38 H 4.742342 2.205520 8.159672 6.638101 6.707546 39 H 6.103385 7.909210 1.876861 4.252338 7.072649 40 H 9.354093 7.377754 7.822472 7.672283 1.965963 16 17 18 19 20 16 O 0.000000 17 C 5.750818 0.000000 18 O 5.441273 2.406491 0.000000 19 O 6.362075 8.399739 6.837323 0.000000 20 O 5.909598 9.022075 7.923341 2.258104 0.000000 21 O 2.698771 7.676449 6.911959 7.391695 7.096304 22 H 2.437994 4.847047 4.446068 4.850690 4.614127 23 H 4.763183 4.013087 2.375307 4.515790 5.630914 24 H 2.616963 4.017561 2.977840 5.883716 6.365514 25 H 5.123919 4.779764 4.637734 4.903268 5.002618 26 H 4.373008 2.542350 3.161595 6.535835 6.777107 27 H 2.081625 6.869139 5.842066 4.861556 4.579133 28 H 3.981569 6.217353 4.427574 3.581108 4.587145 29 H 6.530172 6.836287 5.997632 3.247782 3.740249 30 H 6.114318 6.345531 4.942041 2.551289 3.956029 31 H 7.138343 5.264443 4.845636 5.366404 6.148993 32 H 4.603762 7.617427 7.047607 3.662661 2.196217 33 H 2.696828 5.965078 5.092668 7.285886 7.501797 34 H 3.360030 7.101568 5.739149 6.291042 6.632633 35 H 0.973328 6.540577 6.288165 7.020704 6.412149 36 H 5.923676 1.092806 2.639331 9.048851 9.711260 37 H 6.771352 1.095596 2.808954 8.820941 9.569390 38 H 5.501321 1.094972 3.304775 8.616758 8.970187 39 H 6.985059 9.353321 7.746765 0.977103 2.310126 40 H 3.518503 8.106853 7.349755 8.221968 8.015638 21 22 23 24 25 21 O 0.000000 22 H 4.860148 0.000000 23 H 6.438858 3.067186 0.000000 24 H 4.014614 2.598814 2.773183 0.000000 25 H 7.548930 2.717245 3.057575 4.518457 0.000000 26 H 6.801139 2.713983 2.945954 3.329502 2.431235 27 H 2.628219 2.897725 4.564539 3.058022 5.392626 28 H 4.608202 3.391865 2.850721 2.795990 4.868371 29 H 8.526769 4.199807 3.828866 5.885506 2.472630 30 H 7.760088 4.015166 2.654788 4.945701 3.057467 31 H 9.361408 4.765955 3.490544 5.881683 2.297697 32 H 6.470136 3.066285 4.987513 5.402464 3.550163 33 H 2.094607 4.367884 5.152163 2.505694 6.808396 34 H 2.103352 4.670677 5.218005 3.189144 7.056955 35 H 2.141716 3.362413 5.699519 3.410161 6.044822 36 H 7.555176 5.436529 4.618806 4.133331 5.746876 37 H 8.722804 5.640138 4.431228 4.950679 5.083207 38 H 7.639940 4.633603 4.480348 4.252700 4.590954 39 H 7.777104 5.661035 5.454416 6.672452 5.821443 40 H 0.968165 5.725353 7.111898 4.583398 8.396828 26 27 28 29 30 26 H 0.000000 27 H 5.350523 0.000000 28 H 5.029000 2.641306 0.000000 29 H 4.742349 5.995523 4.941775 0.000000 30 H 4.645743 5.310723 3.596742 1.777241 0.000000 31 H 3.755048 7.155406 5.851568 2.534335 2.952608 32 H 5.183153 4.045908 4.644157 3.384566 4.014486 33 H 5.610208 3.055571 3.920933 8.020943 7.041997 34 H 6.418250 2.452575 3.070197 7.720519 6.589768 35 H 5.283130 2.394143 4.645026 7.393993 6.994988 36 H 3.446462 7.103419 6.516765 7.758218 7.120750 37 H 3.133630 7.787299 6.903033 7.017101 6.578117 38 H 2.243870 6.857200 6.579618 6.872334 6.630402 39 H 7.482273 5.324496 4.217103 4.057378 3.489260 40 H 7.483905 3.548313 5.287479 9.415998 8.571986 31 32 33 34 35 31 H 0.000000 32 H 5.318613 0.000000 33 H 8.344768 6.749098 0.000000 34 H 8.474445 6.398039 1.785459 0.000000 35 H 8.096621 5.184762 2.749152 3.412418 0.000000 36 H 6.281074 8.355948 5.715255 6.990003 6.618413 37 H 5.113204 8.218696 6.986583 8.039758 7.589956 38 H 5.393203 7.355348 6.117264 7.349159 6.255198 39 H 6.271199 4.166744 7.859246 6.705303 7.558882 40 H 10.155669 7.436460 2.281888 2.430343 2.918995 36 37 38 39 40 36 H 0.000000 37 H 1.765532 0.000000 38 H 1.783401 1.779184 0.000000 39 H 9.978675 9.788750 9.567315 0.000000 40 H 7.861950 9.160938 8.111075 8.588008 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128355 0.098337 -0.295517 2 6 0 0.348411 -1.392877 0.053308 3 8 0 -1.174121 0.552601 0.136424 4 6 0 1.111764 1.028196 0.432852 5 6 0 -0.835128 -2.247979 -0.419951 6 7 0 1.590030 -1.867439 -0.536103 7 6 0 -2.282241 -0.198869 -0.355791 8 6 0 1.148877 2.425364 -0.204352 9 8 0 0.793345 1.110892 1.814986 10 6 0 -2.160088 -1.656878 0.081917 11 8 0 -0.632951 -3.565155 0.076291 12 6 0 2.667736 -2.274702 0.212499 13 6 0 -3.479313 0.568355 0.244318 14 8 0 -2.388034 -0.165567 -1.744586 15 6 0 2.118637 3.352547 0.520287 16 8 0 1.556196 2.274132 -1.559883 17 6 0 3.788476 -2.934450 -0.580337 18 8 0 2.732276 -2.121771 1.423458 19 8 0 -3.643187 0.344885 1.557878 20 8 0 -4.162143 1.326526 -0.408362 21 8 0 2.153428 4.558713 -0.253219 22 1 0 0.217526 0.244756 -1.377096 23 1 0 0.458965 -1.495637 1.136939 24 1 0 2.113272 0.592378 0.366219 25 1 0 -0.847419 -2.250884 -1.522333 26 1 0 1.579044 -2.098637 -1.520214 27 1 0 0.141241 2.870844 -0.154536 28 1 0 -0.175770 1.188628 1.856968 29 1 0 -3.006262 -2.229462 -0.316995 30 1 0 -2.186568 -1.714112 1.173342 31 1 0 -1.330224 -4.130283 -0.291816 32 1 0 -2.753494 0.709595 -1.976315 33 1 0 3.112857 2.882147 0.556720 34 1 0 1.778303 3.536206 1.546183 35 1 0 1.808759 3.169412 -1.846329 36 1 0 4.745356 -2.537916 -0.231958 37 1 0 3.780933 -4.010089 -0.372314 38 1 0 3.709968 -2.787022 -1.662494 39 1 0 -4.383653 0.909953 1.853071 40 1 0 2.895571 5.097881 0.056401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972020 0.2667971 0.1649073 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1946.4767484144 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34975213 A.U. after 13 cycles Convg = 0.4609D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001680290 RMS 0.000240597 Step number 25 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.98D-01 RLast= 6.05D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00131 0.00240 0.00262 0.00446 0.00485 Eigenvalues --- 0.00535 0.00538 0.00827 0.01076 0.01190 Eigenvalues --- 0.01344 0.01419 0.01500 0.01634 0.02156 Eigenvalues --- 0.02285 0.02572 0.02756 0.03088 0.03542 Eigenvalues --- 0.04165 0.04291 0.04317 0.04387 0.04635 Eigenvalues --- 0.04705 0.04849 0.05099 0.05128 0.05177 Eigenvalues --- 0.05681 0.05842 0.05935 0.06170 0.06215 Eigenvalues --- 0.06979 0.07228 0.07383 0.07417 0.07770 Eigenvalues --- 0.07839 0.08053 0.08262 0.09050 0.11107 Eigenvalues --- 0.11352 0.12066 0.13478 0.14690 0.15166 Eigenvalues --- 0.15494 0.15796 0.15859 0.15991 0.16006 Eigenvalues --- 0.16021 0.16088 0.16124 0.16274 0.16539 Eigenvalues --- 0.17048 0.17512 0.17858 0.18240 0.19242 Eigenvalues --- 0.19647 0.20330 0.21213 0.21900 0.23520 Eigenvalues --- 0.24749 0.24977 0.25135 0.26237 0.26564 Eigenvalues --- 0.26979 0.27122 0.27724 0.29217 0.30881 Eigenvalues --- 0.33191 0.34093 0.34240 0.34337 0.34380 Eigenvalues --- 0.34412 0.34453 0.34523 0.34540 0.34570 Eigenvalues --- 0.34591 0.34675 0.34761 0.35977 0.37419 Eigenvalues --- 0.38222 0.39382 0.39954 0.41329 0.41396 Eigenvalues --- 0.41605 0.42140 0.45623 0.51292 0.51333 Eigenvalues --- 0.51395 0.51506 0.52329 0.61402 0.65152 Eigenvalues --- 0.72260 0.82430 0.94027 1.020521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.36252 0.70484 -0.32250 -0.07983 -0.08103 DIIS coeff's: 0.22194 -0.01762 0.02587 -0.02470 -0.02473 DIIS coeff's: 0.04373 -0.03995 0.00397 -0.04947 0.07696 DIIS coeff's: -0.02199 0.05622 0.00450 0.08470 0.04370 DIIS coeff's: 0.03331 -0.00406 -0.00518 0.00822 0.00056 Cosine: 0.578 > 0.500 Length: 8.695 GDIIS step was calculated using 25 of the last 25 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.05221307 RMS(Int)= 0.00845946 Iteration 2 RMS(Cart)= 0.01056320 RMS(Int)= 0.00020362 Iteration 3 RMS(Cart)= 0.00021782 RMS(Int)= 0.00007480 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92378 0.00007 -0.00075 0.00009 -0.00068 2.92310 R2 2.73154 0.00011 0.00036 -0.00006 0.00028 2.73182 R3 2.90444 0.00029 0.00058 0.00001 0.00059 2.90503 R4 2.06940 -0.00005 -0.00009 -0.00002 -0.00011 2.06929 R5 2.90055 -0.00012 0.00037 -0.00001 0.00033 2.90089 R6 2.74774 -0.00014 -0.00036 0.00006 -0.00029 2.74744 R7 2.06753 -0.00000 0.00002 0.00005 0.00007 2.06760 R8 2.69570 -0.00107 -0.00709 -0.00031 -0.00738 2.68832 R9 2.90274 -0.00002 -0.00003 -0.00004 -0.00007 2.90266 R10 2.68482 0.00001 -0.00016 -0.00002 -0.00019 2.68464 R11 2.06784 -0.00003 -0.00004 -0.00002 -0.00006 2.06778 R12 2.90108 0.00005 -0.00048 0.00001 -0.00045 2.90062 R13 2.68719 0.00006 -0.00038 0.00001 -0.00036 2.68683 R14 2.08334 -0.00001 0.00028 0.00002 0.00030 2.08364 R15 2.59638 -0.00011 0.00006 0.00010 0.00016 2.59654 R16 1.91044 -0.00004 -0.00005 0.00005 0.00000 1.91044 R17 2.88596 0.00056 0.00146 0.00032 0.00180 2.88776 R18 2.91640 0.00032 0.00040 0.00009 0.00049 2.91689 R19 2.63280 0.00084 0.00738 -0.00024 0.00714 2.63994 R20 2.88157 -0.00003 0.00006 -0.00003 0.00004 2.88161 R21 2.68995 0.00008 0.00029 -0.00001 0.00028 2.69023 R22 2.08407 0.00000 -0.00014 0.00001 -0.00013 2.08394 R23 1.83896 0.00004 -0.00002 -0.00002 -0.00004 1.83892 R24 2.07267 -0.00008 0.00018 -0.00003 0.00015 2.07282 R25 2.06593 -0.00003 0.00034 -0.00009 0.00025 2.06619 R26 1.83319 -0.00002 -0.00001 -0.00001 -0.00002 1.83317 R27 2.87829 -0.00024 -0.00024 0.00001 -0.00023 2.87806 R28 2.30978 -0.00007 -0.00016 0.00000 -0.00016 2.30962 R29 2.53691 0.00001 0.00021 -0.00007 0.00014 2.53705 R30 2.28889 -0.00060 -0.00001 0.00008 0.00007 2.28896 R31 1.84495 -0.00055 -0.00141 0.00001 -0.00140 1.84355 R32 2.70855 0.00001 -0.00023 0.00007 -0.00017 2.70838 R33 2.07962 0.00001 0.00010 -0.00002 0.00008 2.07970 R34 2.07183 -0.00006 -0.00003 -0.00001 -0.00003 2.07180 R35 1.83932 0.00005 -0.00005 0.00001 -0.00004 1.83928 R36 2.06510 0.00003 0.00034 -0.00001 0.00033 2.06544 R37 2.07038 0.00002 -0.00025 0.00002 -0.00023 2.07014 R38 2.06920 -0.00005 -0.00008 -0.00001 -0.00009 2.06911 R39 1.84646 -0.00037 -0.00029 0.00000 -0.00029 1.84616 R40 1.82957 -0.00004 -0.00003 -0.00001 -0.00004 1.82952 A1 1.94302 -0.00009 -0.00047 0.00017 -0.00028 1.94274 A2 1.96628 0.00001 0.00116 -0.00002 0.00112 1.96740 A3 1.91767 0.00006 0.00053 -0.00003 0.00053 1.91820 A4 1.81811 0.00015 0.00012 0.00014 0.00028 1.81839 A5 1.90339 -0.00003 -0.00072 -0.00009 -0.00082 1.90257 A6 1.91247 -0.00011 -0.00075 -0.00018 -0.00092 1.91155 A7 1.93666 -0.00006 -0.00110 0.00008 -0.00100 1.93566 A8 1.92263 0.00003 -0.00005 -0.00005 -0.00012 1.92252 A9 1.90519 0.00004 0.00043 0.00000 0.00043 1.90562 A10 1.93010 0.00003 0.00102 0.00008 0.00110 1.93120 A11 1.90813 -0.00002 -0.00045 -0.00018 -0.00064 1.90749 A12 1.85933 -0.00001 0.00021 0.00006 0.00028 1.85961 A13 2.01673 0.00045 0.00216 0.00003 0.00227 2.01900 A14 1.94891 -0.00012 -0.00077 -0.00013 -0.00089 1.94801 A15 1.93140 0.00004 0.00040 0.00007 0.00047 1.93187 A16 1.89209 0.00002 0.00006 -0.00021 -0.00014 1.89194 A17 1.93481 0.00006 0.00116 0.00015 0.00131 1.93612 A18 1.89114 0.00000 -0.00088 0.00005 -0.00083 1.89031 A19 1.86246 0.00000 -0.00000 0.00006 0.00006 1.86252 A20 1.92857 0.00001 -0.00046 -0.00010 -0.00053 1.92804 A21 1.87424 -0.00002 0.00021 -0.00015 0.00004 1.87428 A22 1.89481 -0.00005 -0.00097 0.00000 -0.00097 1.89384 A23 1.94473 0.00005 0.00050 0.00007 0.00056 1.94529 A24 1.89471 0.00002 0.00091 0.00022 0.00112 1.89584 A25 1.92634 -0.00001 -0.00026 -0.00005 -0.00029 1.92604 A26 2.14799 -0.00009 -0.00045 0.00005 0.00019 2.14818 A27 2.04874 0.00003 0.00036 0.00002 0.00097 2.04971 A28 2.06136 0.00004 0.00036 -0.00013 0.00083 2.06218 A29 1.91974 -0.00010 0.00181 0.00019 0.00194 1.92168 A30 1.77877 0.00079 0.01065 -0.00032 0.01021 1.78899 A31 1.97181 -0.00076 -0.01123 -0.00020 -0.01145 1.96036 A32 2.00999 -0.00033 -0.00793 0.00021 -0.00771 2.00228 A33 1.89083 0.00055 0.00720 0.00026 0.00743 1.89825 A34 1.89319 -0.00022 -0.00103 -0.00018 -0.00133 1.89185 A35 1.95120 0.00012 0.00031 0.00010 0.00041 1.95161 A36 1.88106 -0.00012 -0.00148 -0.00013 -0.00161 1.87945 A37 1.90350 0.00003 0.00063 0.00011 0.00075 1.90425 A38 1.91257 0.00001 0.00010 -0.00001 0.00009 1.91266 A39 1.89018 -0.00005 0.00044 -0.00001 0.00043 1.89062 A40 1.92557 0.00001 -0.00001 -0.00006 -0.00007 1.92550 A41 1.84400 0.00004 0.00015 -0.00006 0.00009 1.84409 A42 1.92083 0.00011 0.00139 0.00001 0.00150 1.92233 A43 1.92403 -0.00005 0.00212 0.00010 0.00222 1.92626 A44 1.90404 0.00010 -0.00000 0.00012 0.00011 1.90415 A45 1.90970 0.00006 0.00133 -0.00001 0.00133 1.91103 A46 1.91153 -0.00022 -0.00149 -0.00019 -0.00170 1.90983 A47 1.89345 -0.00001 -0.00353 -0.00004 -0.00357 1.88987 A48 1.88073 0.00006 0.00062 -0.00000 0.00061 1.88134 A49 2.00639 -0.00002 0.00013 -0.00000 0.00013 2.00652 A50 2.14616 0.00004 0.00019 0.00002 0.00021 2.14637 A51 2.13064 -0.00002 -0.00032 -0.00001 -0.00034 2.13030 A52 1.97404 0.00168 0.00028 -0.00008 0.00022 1.97426 A53 2.13996 -0.00106 0.00108 0.00023 0.00133 2.14129 A54 2.16836 -0.00061 -0.00140 -0.00015 -0.00153 2.16683 A55 1.86132 0.00018 0.00350 -0.00017 0.00333 1.86465 A56 1.84488 -0.00006 -0.00011 -0.00003 -0.00014 1.84474 A57 1.90750 0.00001 0.00018 0.00000 0.00018 1.90768 A58 1.92742 0.00005 0.00008 0.00005 0.00013 1.92755 A59 1.93440 0.00000 0.00008 -0.00005 0.00004 1.93444 A60 1.95147 0.00000 -0.00003 0.00001 -0.00002 1.95145 A61 1.89765 -0.00000 -0.00019 0.00001 -0.00017 1.89748 A62 1.83048 0.00000 0.00053 -0.00016 0.00037 1.83085 A63 1.89777 0.00001 0.00017 0.00002 0.00019 1.89796 A64 1.89796 0.00007 -0.00025 0.00005 -0.00020 1.89776 A65 1.98598 -0.00008 0.00051 -0.00012 0.00038 1.98637 A66 1.87732 -0.00003 -0.00057 0.00002 -0.00054 1.87678 A67 1.90603 0.00003 -0.00053 0.00006 -0.00048 1.90555 A68 1.89583 0.00001 0.00062 -0.00003 0.00059 1.89642 A69 1.86695 -0.00025 -0.00197 -0.00009 -0.00206 1.86489 A70 1.89090 0.00000 0.00009 -0.00003 0.00006 1.89096 D1 0.87483 -0.00010 0.00242 -0.00015 0.00226 0.87709 D2 3.01816 -0.00009 0.00292 -0.00003 0.00289 3.02105 D3 -1.22921 -0.00006 0.00339 0.00002 0.00341 -1.22580 D4 2.90989 0.00003 0.00302 0.00014 0.00315 2.91305 D5 -1.22996 0.00005 0.00352 0.00026 0.00378 -1.22618 D6 0.80586 0.00007 0.00399 0.00031 0.00430 0.81016 D7 -1.23561 -0.00006 0.00326 -0.00012 0.00313 -1.23248 D8 0.90772 -0.00004 0.00376 0.00000 0.00375 0.91147 D9 2.94354 -0.00002 0.00424 0.00005 0.00427 2.94781 D10 -0.96825 -0.00006 -0.00023 0.00038 0.00008 -0.96816 D11 -3.09191 -0.00012 -0.00146 0.00022 -0.00128 -3.09319 D12 1.15054 -0.00006 -0.00033 0.00039 0.00001 1.15056 D13 2.86289 -0.00002 -0.00291 -0.00079 -0.00369 2.85920 D14 -1.25607 -0.00000 -0.00166 -0.00063 -0.00229 -1.25836 D15 0.78080 0.00003 -0.00141 -0.00064 -0.00204 0.77876 D16 -1.31213 -0.00003 -0.00274 -0.00050 -0.00324 -1.31537 D17 0.85209 -0.00001 -0.00149 -0.00034 -0.00184 0.85026 D18 2.88897 0.00003 -0.00124 -0.00034 -0.00159 2.88738 D19 0.72228 -0.00003 -0.00385 -0.00061 -0.00447 0.71782 D20 2.88651 -0.00001 -0.00261 -0.00045 -0.00307 2.88344 D21 -1.35980 0.00003 -0.00236 -0.00046 -0.00282 -1.36262 D22 -0.89748 -0.00001 -0.00178 0.00003 -0.00175 -0.89923 D23 -3.02182 -0.00006 -0.00225 0.00010 -0.00214 -3.02396 D24 1.17855 -0.00000 -0.00153 0.00024 -0.00128 1.17727 D25 -3.03649 -0.00002 -0.00164 -0.00001 -0.00167 -3.03816 D26 1.12236 -0.00007 -0.00211 0.00005 -0.00206 1.12030 D27 -0.96046 -0.00002 -0.00139 0.00019 -0.00120 -0.96166 D28 1.20481 -0.00001 -0.00222 -0.00003 -0.00226 1.20255 D29 -0.91952 -0.00006 -0.00269 0.00004 -0.00266 -0.92218 D30 -3.00234 -0.00001 -0.00197 0.00018 -0.00180 -3.00414 D31 2.00655 0.00017 0.01878 0.00101 0.01980 2.02635 D32 -1.37874 0.00009 0.02889 0.00075 0.02961 -1.34913 D33 -2.12946 0.00013 0.01803 0.00113 0.01920 -2.11026 D34 0.76844 0.00005 0.02815 0.00087 0.02900 0.79745 D35 -0.05768 0.00011 0.01817 0.00100 0.01919 -0.03849 D36 2.84022 0.00003 0.02828 0.00074 0.02900 2.86921 D37 1.03352 -0.00023 -0.00456 -0.00036 -0.00488 1.02864 D38 -3.10936 -0.00021 -0.00676 -0.00021 -0.00713 -3.11649 D39 -1.08164 -0.00035 -0.00732 -0.00069 -0.00797 -1.08961 D40 3.13669 0.00004 -0.00417 0.00033 -0.00384 3.13285 D41 -1.04369 0.00005 -0.00482 0.00029 -0.00454 -1.04822 D42 1.04696 0.00001 -0.00534 0.00020 -0.00513 1.04182 D43 0.97439 0.00003 -0.00498 0.00021 -0.00477 0.96962 D44 3.07720 0.00004 -0.00564 0.00017 -0.00546 3.07174 D45 -1.11534 0.00000 -0.00615 0.00009 -0.00606 -1.12141 D46 -1.06385 -0.00001 -0.00511 0.00002 -0.00509 -1.06894 D47 1.03896 0.00000 -0.00576 -0.00002 -0.00578 1.03318 D48 3.12961 -0.00004 -0.00627 -0.00010 -0.00638 3.12323 D49 -0.74283 0.00007 -0.00365 0.00024 -0.00341 -0.74624 D50 1.42945 -0.00001 -0.00351 0.00024 -0.00327 1.42618 D51 -2.79793 0.00002 -0.00393 0.00041 -0.00352 -2.80146 D52 0.96376 -0.00018 -0.00272 -0.00006 -0.00275 0.96101 D53 3.07184 -0.00007 0.00132 0.00000 0.00132 3.07316 D54 -1.13391 -0.00004 -0.00174 0.00009 -0.00165 -1.13555 D55 3.04594 -0.00016 -0.00244 -0.00027 -0.00269 3.04326 D56 -1.12917 -0.00005 0.00159 -0.00020 0.00139 -1.12778 D57 0.94828 -0.00002 -0.00146 -0.00012 -0.00158 0.94670 D58 -1.11233 -0.00014 -0.00182 -0.00014 -0.00194 -1.11427 D59 0.99575 -0.00003 0.00222 -0.00007 0.00213 0.99788 D60 3.07319 0.00000 -0.00084 0.00001 -0.00084 3.07235 D61 -3.04541 0.00003 -0.00447 -0.00003 -0.00449 -3.04990 D62 1.12357 0.00000 -0.00433 0.00015 -0.00420 1.11936 D63 -0.98290 -0.00005 -0.00566 -0.00014 -0.00580 -0.98870 D64 2.98499 -0.00007 0.00652 -0.00049 0.00600 2.99100 D65 -0.15835 -0.00003 0.00482 0.00025 0.00504 -0.15331 D66 0.08875 0.00001 -0.00366 -0.00025 -0.00389 0.08486 D67 -3.05459 0.00005 -0.00536 0.00049 -0.00485 -3.05944 D68 -1.00659 0.00038 0.00550 0.00008 0.00556 -1.00102 D69 -3.12326 0.00033 0.00104 -0.00005 0.00099 -3.12226 D70 1.08655 0.00044 0.00542 0.00012 0.00556 1.09210 D71 -3.00388 -0.00035 -0.00412 0.00023 -0.00391 -3.00779 D72 1.16263 -0.00040 -0.00859 0.00010 -0.00848 1.15416 D73 -0.91075 -0.00029 -0.00420 0.00027 -0.00391 -0.91466 D74 1.15640 -0.00026 -0.00257 0.00012 -0.00252 1.15388 D75 -0.96027 -0.00031 -0.00704 -0.00001 -0.00709 -0.96736 D76 -3.03365 -0.00020 -0.00266 0.00016 -0.00253 -3.03618 D77 -1.30531 -0.00046 0.22864 -0.00087 0.22771 -1.07760 D78 1.79449 -0.00006 0.22929 -0.00098 0.22824 2.02273 D79 0.77209 -0.00022 0.23347 -0.00075 0.23283 1.00491 D80 -2.41130 0.00017 0.23412 -0.00086 0.23336 -2.17794 D81 2.89371 0.00010 0.23665 -0.00041 0.23621 3.12992 D82 -0.28967 0.00050 0.23730 -0.00052 0.23674 -0.05293 D83 -1.32884 -0.00063 -0.23733 0.00018 -0.23703 -1.56587 D84 2.82289 -0.00040 -0.23698 -0.00011 -0.23718 2.58571 D85 0.62969 -0.00021 -0.23114 -0.00042 -0.23158 0.39810 D86 3.04164 -0.00006 -0.00280 0.00046 -0.00234 3.03931 D87 0.95895 -0.00004 -0.00294 0.00054 -0.00240 0.95656 D88 -1.12786 -0.00007 -0.00287 0.00049 -0.00238 -1.13023 D89 0.95732 0.00000 -0.00121 0.00057 -0.00064 0.95668 D90 -1.12537 0.00003 -0.00135 0.00064 -0.00070 -1.12607 D91 3.07101 -0.00001 -0.00128 0.00060 -0.00068 3.07033 D92 -1.14400 0.00001 -0.00153 0.00066 -0.00088 -1.14487 D93 3.05650 0.00004 -0.00167 0.00073 -0.00093 3.05556 D94 0.96969 0.00000 -0.00159 0.00068 -0.00091 0.96878 D95 -2.87003 -0.00002 -0.00171 -0.00020 -0.00191 -2.87194 D96 -0.74311 0.00006 -0.00219 -0.00017 -0.00235 -0.74546 D97 1.33654 0.00001 -0.00158 -0.00022 -0.00181 1.33473 D98 2.37336 0.00004 -0.02773 0.00165 -0.02608 2.34728 D99 -1.87051 0.00005 -0.02844 0.00172 -0.02673 -1.89723 D100 0.24497 0.00006 -0.02751 0.00165 -0.02586 0.21910 D101 -0.76650 0.00000 -0.02605 0.00092 -0.02512 -0.79162 D102 1.27282 0.00001 -0.02676 0.00099 -0.02577 1.24705 D103 -2.89489 0.00002 -0.02583 0.00091 -0.02491 -2.91980 D104 3.08345 0.00037 0.00271 0.00014 0.00286 3.08630 D105 -0.01557 -0.00002 0.00200 0.00024 0.00223 -0.01333 D106 -2.92755 0.00002 -0.00963 0.00260 -0.00703 -2.93458 D107 -0.86272 0.00000 -0.00944 0.00256 -0.00687 -0.86959 D108 1.25762 0.00000 -0.00963 0.00255 -0.00708 1.25054 Item Value Threshold Converged? Maximum Force 0.001680 0.002500 YES RMS Force 0.000241 0.001667 YES Maximum Displacement 0.322173 0.010000 NO RMS Displacement 0.060294 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546840 0.000000 3 O 1.445615 2.471407 0.000000 4 C 1.537276 2.567697 2.354202 0.000000 5 C 2.538460 1.535083 2.874847 3.905855 0.000000 6 N 2.460907 1.453884 3.734592 3.089280 2.458530 7 C 2.428166 2.917653 1.422599 3.691898 2.511297 8 C 2.542063 3.909169 3.005107 1.536024 5.079953 9 O 2.434033 3.096517 2.645976 1.420649 4.354635 10 C 2.907650 2.522001 2.419393 4.247905 1.534945 11 O 3.759396 2.383805 4.153388 4.928086 1.421809 12 C 3.520688 2.486470 4.775819 3.672532 3.553048 13 C 3.684178 4.306220 2.314515 4.625760 3.917829 14 O 2.909180 3.499716 2.341990 4.280777 2.926197 15 C 3.900847 5.087564 4.339139 2.534907 6.401132 16 O 2.893437 4.180949 3.651539 2.390512 5.236930 17 C 4.764111 3.822910 6.108982 4.892034 4.675379 18 O 3.846699 2.844582 4.917592 3.712778 4.003991 19 O 4.107639 4.571611 2.736316 4.770743 4.355446 20 O 4.557824 5.317814 3.237755 5.490858 4.843421 21 O 4.898044 6.226344 5.223728 3.744268 7.433703 22 H 1.095022 2.178334 2.078482 2.165048 2.867847 23 H 2.168436 1.094128 2.802445 2.703556 2.159480 24 H 2.149998 2.675119 3.295922 1.094223 4.168888 25 H 2.821682 2.155664 3.272753 4.289069 1.102614 26 H 2.890740 2.119072 4.158033 3.696858 2.669244 27 H 2.773569 4.272308 2.682234 2.164328 5.214550 28 H 2.433957 3.198182 2.089666 1.926513 4.182090 29 H 3.904035 3.477968 3.360878 5.304913 2.175115 30 H 3.287832 2.790230 2.692004 4.357000 2.156349 31 H 4.472395 3.230069 4.704045 5.754466 1.950775 32 H 3.530757 4.352521 2.742142 4.722570 3.879536 33 H 4.170320 5.117457 4.897031 2.730289 6.547640 34 H 4.234706 5.348238 4.425618 2.825446 6.646421 35 H 3.828383 5.150038 4.440015 3.203355 6.189818 36 H 5.311350 4.546636 6.681912 5.129197 5.585368 37 H 5.508519 4.348396 6.765649 5.768729 4.951545 38 H 4.796985 4.020556 6.182661 5.069186 4.737648 39 H 4.991634 5.539903 3.578612 5.558214 5.304934 40 H 5.725620 6.974091 6.101748 4.460011 8.252416 6 7 8 9 10 6 N 0.000000 7 C 4.221807 0.000000 8 C 4.324730 4.319827 0.000000 9 O 3.877196 3.983110 2.436551 0.000000 10 C 3.806666 1.528137 5.262614 4.406762 0.000000 11 O 2.863321 3.775017 6.255492 5.194872 2.444226 12 C 1.374028 5.398499 4.972348 4.201796 4.863424 13 C 5.680747 1.543552 5.019696 4.589860 2.586638 14 O 4.497363 1.396996 4.629448 4.933048 2.379090 15 C 5.351242 5.718218 1.524881 2.907499 6.602659 16 O 4.258540 4.724603 1.423607 3.649874 5.653105 17 C 2.444167 6.663701 5.988658 5.579041 6.118415 18 O 2.282519 5.657914 5.121035 3.821985 5.082531 19 O 6.017389 2.410847 5.319180 4.326271 2.992685 20 O 6.617820 2.422627 5.616884 5.574823 3.553593 21 O 6.453345 6.502076 2.358354 4.245095 7.572846 22 H 2.657114 2.735503 2.641989 3.356855 3.373520 23 H 2.053538 3.376558 4.203758 2.719409 2.825993 24 H 2.669612 4.522285 2.147686 2.027245 4.837690 25 H 2.658181 2.766263 5.247011 5.014402 2.157028 26 H 1.010963 4.459690 4.704142 4.682575 4.099595 27 H 4.965067 3.911333 1.102774 2.725217 5.083450 28 H 4.267076 3.353884 2.744227 0.973114 3.903969 29 H 4.618026 2.158025 6.240018 5.493444 1.096889 30 H 4.148256 2.154538 5.496235 4.163505 1.093379 31 H 3.704549 4.047049 7.008196 6.039900 2.634353 32 H 5.365516 1.921668 4.798613 5.330781 3.158217 33 H 5.106516 6.276399 2.155430 3.173663 6.973988 34 H 5.796180 5.828693 2.166779 2.632678 6.680416 35 H 5.201643 5.505594 1.920041 4.321829 6.538297 36 H 3.233078 7.402075 6.122683 5.751038 6.962085 37 H 3.079378 7.173431 6.962435 6.331806 6.416072 38 H 2.568268 6.655801 5.985581 5.983571 6.222411 39 H 6.981526 3.243588 5.945156 5.048893 3.896588 40 H 7.111219 7.414366 3.203804 4.837099 8.437025 11 12 13 14 15 11 O 0.000000 12 C 3.532352 0.000000 13 C 5.016890 6.775101 0.000000 14 O 4.249195 5.822153 2.386441 0.000000 15 C 7.459936 5.683617 6.267584 6.130872 0.000000 16 O 6.442046 5.016630 5.632863 4.628812 2.409861 17 C 4.509637 1.523004 8.112418 6.873048 6.604914 18 O 3.872970 1.222200 6.873121 6.336045 5.630810 19 O 5.240165 6.915947 1.342547 3.586481 6.359762 20 O 5.981972 7.790857 1.211263 2.656963 6.866801 21 O 8.594049 6.887028 6.934590 6.699159 1.433214 22 H 4.163181 3.867993 4.056788 2.653534 4.105960 23 H 2.569763 2.517939 4.531818 4.264646 5.166046 24 H 4.991967 2.942217 5.600650 5.021008 2.766517 25 H 2.080351 3.914360 4.243059 2.614548 6.657142 26 H 3.116492 2.054479 5.986708 4.422233 5.820709 27 H 6.484985 5.757103 4.322666 4.235213 2.144469 28 H 5.106744 4.786116 3.734017 4.430606 3.421370 29 H 2.753141 5.692854 2.883007 2.599720 7.623379 30 H 2.653733 4.973888 2.775431 3.317596 6.685430 31 H 0.970071 4.423035 5.187016 4.367914 8.280469 32 H 5.197400 6.680925 2.278202 0.975564 6.255846 33 H 7.474160 5.210633 7.001869 6.682601 1.100531 34 H 7.647341 6.052181 6.180904 6.451533 1.096349 35 H 7.411524 5.895208 6.271396 5.344622 2.395297 36 H 5.478263 2.141036 8.801316 7.664753 6.492080 37 H 4.467071 2.142732 8.616486 7.414518 7.611633 38 H 4.734634 2.205639 8.160566 6.640016 6.710541 39 H 6.171197 7.876169 1.875432 4.259925 6.896422 40 H 9.355560 7.401024 7.833192 7.651455 1.965905 16 17 18 19 20 16 O 0.000000 17 C 5.746020 0.000000 18 O 5.472599 2.406090 0.000000 19 O 6.201622 8.359426 6.775571 0.000000 20 O 6.091091 9.061809 7.977022 2.257289 0.000000 21 O 2.698396 7.679726 6.958494 7.166255 7.320644 22 H 2.436694 4.851251 4.465850 4.760541 4.707692 23 H 4.762451 4.014945 2.373034 4.470276 5.660805 24 H 2.611880 4.021965 3.019628 5.736871 6.494356 25 H 5.116227 4.777631 4.627010 4.958273 4.959311 26 H 4.337997 2.543155 3.162137 6.514223 6.800773 27 H 2.081649 6.870077 5.876780 4.654345 4.788205 28 H 3.982159 6.223538 4.454145 3.387143 4.724642 29 H 6.530207 6.835807 5.982481 3.411302 3.599866 30 H 6.117816 6.343647 4.928131 2.652855 3.892312 31 H 7.133899 5.261667 4.815879 5.492757 6.042398 32 H 4.811130 7.738823 7.160156 3.596413 2.112984 33 H 2.697525 5.974585 5.143751 7.076376 7.689672 34 H 3.360253 7.113488 5.790976 6.051386 6.832384 35 H 0.973306 6.536835 6.323765 6.844713 6.610836 36 H 5.909504 1.092981 2.646273 8.978028 9.764961 37 H 6.770602 1.095473 2.798889 8.817825 9.594745 38 H 5.492457 1.094925 3.306433 8.577189 9.006886 39 H 6.861384 9.324788 7.705276 0.976948 2.306718 40 H 3.521012 8.115865 7.401655 7.986848 8.239250 21 22 23 24 25 21 O 0.000000 22 H 4.856501 0.000000 23 H 6.442393 3.067688 0.000000 24 H 4.014457 2.599339 2.776575 0.000000 25 H 7.542141 2.712839 3.057118 4.516045 0.000000 26 H 6.770588 2.698173 2.949019 3.307724 2.442071 27 H 2.628805 2.889407 4.567266 3.057820 5.384240 28 H 4.606258 3.391927 2.858198 2.796366 4.872832 29 H 8.525521 4.197888 3.827490 5.886195 2.476239 30 H 7.765290 4.014919 2.653075 4.948609 3.058177 31 H 9.360061 4.764134 3.490316 5.882761 2.299846 32 H 6.654545 3.232930 5.062461 5.563321 3.583335 33 H 2.094588 4.369665 5.156062 2.507437 6.806827 34 H 2.103247 4.668285 5.225376 3.194339 7.054564 35 H 2.142250 3.359438 5.699613 3.406907 6.035573 36 H 7.549746 5.432933 4.615149 4.128271 5.740359 37 H 8.729067 5.651706 4.443449 4.960247 5.092846 38 H 7.638262 4.634567 4.479187 4.253166 4.585317 39 H 7.594287 5.593990 5.425750 6.563818 5.862088 40 H 0.968143 5.724429 7.116694 4.585814 8.392578 26 27 28 29 30 26 H 0.000000 27 H 5.323838 0.000000 28 H 5.021691 2.644089 0.000000 29 H 4.755753 5.993037 4.948093 0.000000 30 H 4.653936 5.316037 3.608328 1.775126 0.000000 31 H 3.778756 7.152745 5.860112 2.534621 2.949521 32 H 5.292522 4.211747 4.745861 3.291735 3.981405 33 H 5.587264 3.055853 3.914525 8.021334 7.045376 34 H 6.398686 2.452720 3.065326 7.719725 6.595363 35 H 5.247159 2.393720 4.645465 7.392618 6.998410 36 H 3.435834 7.096083 6.514083 7.753732 7.114697 37 H 3.152780 7.794581 6.918298 7.028503 6.587339 38 H 2.238310 6.852590 6.581881 6.869120 6.625702 39 H 7.466425 5.164256 4.081042 4.172401 3.559755 40 H 7.457380 3.547885 5.282606 9.414895 8.576483 31 32 33 34 35 31 H 0.000000 32 H 5.288448 0.000000 33 H 8.346929 6.932437 0.000000 34 H 8.478057 6.552157 1.785367 0.000000 35 H 8.091366 5.391097 2.751839 3.413457 0.000000 36 H 6.277330 8.484663 5.715867 6.994013 6.605708 37 H 5.122929 8.329230 6.997990 8.056262 7.589242 38 H 5.387871 7.480385 6.123625 7.355884 6.246890 39 H 6.367189 4.081048 7.693522 6.513291 7.419797 40 H 10.156447 7.620204 2.284063 2.427677 2.923206 36 37 38 39 40 36 H 0.000000 37 H 1.765223 0.000000 38 H 1.783203 1.779422 0.000000 39 H 9.924766 9.791563 9.537632 0.000000 40 H 7.862795 9.171831 8.115904 8.394593 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126377 0.100848 -0.296007 2 6 0 0.375799 -1.384343 0.057134 3 8 0 -1.183593 0.531271 0.138181 4 6 0 1.094027 1.053264 0.424949 5 6 0 -0.791806 -2.262819 -0.413461 6 7 0 1.626505 -1.835781 -0.530845 7 6 0 -2.277356 -0.239177 -0.345432 8 6 0 1.104146 2.446191 -0.222369 9 8 0 0.777702 1.138301 1.807321 10 6 0 -2.126628 -1.696241 0.089825 11 8 0 -0.563371 -3.575185 0.083584 12 6 0 2.704485 -2.240879 0.218692 13 6 0 -3.494623 0.492511 0.259091 14 8 0 -2.383089 -0.194776 -1.737714 15 6 0 2.053481 3.398480 0.496776 16 8 0 1.518140 2.291192 -1.575603 17 6 0 3.841282 -2.868532 -0.577101 18 8 0 2.757897 -2.109156 1.432599 19 8 0 -3.495375 0.493992 1.601637 20 8 0 -4.331117 1.043528 -0.421948 21 8 0 2.067340 4.597895 -0.287643 22 1 0 0.208837 0.245644 -1.378277 23 1 0 0.487807 -1.482252 1.141101 24 1 0 2.103315 0.635887 0.358164 25 1 0 -0.804417 -2.267093 -1.515994 26 1 0 1.627538 -2.045068 -1.519907 27 1 0 0.087684 2.871685 -0.179149 28 1 0 -0.192362 1.201434 1.851379 29 1 0 -2.964090 -2.284613 -0.304688 30 1 0 -2.151001 -1.754052 1.181402 31 1 0 -1.252321 -4.153706 -0.279319 32 1 0 -2.956502 0.564413 -1.953478 33 1 0 3.056569 2.947864 0.540680 34 1 0 1.706442 3.584896 1.519906 35 1 0 1.751897 3.188908 -1.870200 36 1 0 4.787651 -2.444509 -0.231851 37 1 0 3.865530 -3.943573 -0.367913 38 1 0 3.755827 -2.724072 -1.659085 39 1 0 -4.269210 1.019334 1.883812 40 1 0 2.793909 5.157029 0.023432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2969319 0.2662729 0.1649104 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1946.2927319128 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34935477 A.U. after 13 cycles Convg = 0.5959D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001737798 RMS 0.000306021 Step number 26 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.08D+00 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00142 0.00242 0.00262 0.00447 0.00484 Eigenvalues --- 0.00526 0.00533 0.00676 0.01043 0.01181 Eigenvalues --- 0.01342 0.01407 0.01492 0.01543 0.02163 Eigenvalues --- 0.02288 0.02573 0.02746 0.03098 0.03469 Eigenvalues --- 0.04155 0.04285 0.04316 0.04384 0.04594 Eigenvalues --- 0.04643 0.04837 0.05093 0.05119 0.05177 Eigenvalues --- 0.05683 0.05842 0.05924 0.06185 0.06220 Eigenvalues --- 0.07008 0.07231 0.07382 0.07409 0.07757 Eigenvalues --- 0.07853 0.08052 0.08184 0.09116 0.11106 Eigenvalues --- 0.11338 0.11854 0.13477 0.14598 0.15094 Eigenvalues --- 0.15476 0.15812 0.15861 0.15993 0.16007 Eigenvalues --- 0.16022 0.16083 0.16123 0.16256 0.16565 Eigenvalues --- 0.17046 0.17548 0.17812 0.18144 0.19227 Eigenvalues --- 0.19610 0.20305 0.21236 0.21901 0.23566 Eigenvalues --- 0.24742 0.24973 0.25165 0.26204 0.26554 Eigenvalues --- 0.26981 0.27128 0.27688 0.29085 0.30922 Eigenvalues --- 0.32959 0.34084 0.34248 0.34339 0.34383 Eigenvalues --- 0.34404 0.34446 0.34527 0.34539 0.34572 Eigenvalues --- 0.34589 0.34675 0.34769 0.35940 0.37368 Eigenvalues --- 0.38136 0.39443 0.39557 0.41329 0.41392 Eigenvalues --- 0.41562 0.42114 0.45562 0.51292 0.51335 Eigenvalues --- 0.51397 0.51499 0.52500 0.61379 0.65067 Eigenvalues --- 0.72195 0.82418 0.94004 1.018511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.25232 0.74768 Cosine: 0.999 > 0.500 Length: 1.001 GDIIS step was calculated using 2 of the last 26 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03322705 RMS(Int)= 0.00149934 Iteration 2 RMS(Cart)= 0.00187702 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92310 0.00014 0.00034 0.00011 0.00045 2.92356 R2 2.73182 -0.00093 -0.00014 0.00018 0.00003 2.73185 R3 2.90503 -0.00004 -0.00030 0.00026 -0.00004 2.90500 R4 2.06929 0.00009 0.00006 0.00002 0.00007 2.06936 R5 2.90089 -0.00012 -0.00017 -0.00032 -0.00049 2.90039 R6 2.74744 -0.00031 0.00015 0.00050 0.00065 2.74809 R7 2.06760 -0.00007 -0.00003 0.00006 0.00002 2.06763 R8 2.68832 0.00001 0.00372 -0.00234 0.00138 2.68971 R9 2.90266 -0.00003 0.00004 -0.00008 -0.00004 2.90262 R10 2.68464 0.00004 0.00009 -0.00016 -0.00006 2.68458 R11 2.06778 0.00003 0.00003 -0.00008 -0.00005 2.06773 R12 2.90062 0.00002 0.00023 -0.00043 -0.00019 2.90043 R13 2.68683 -0.00002 0.00018 0.00008 0.00026 2.68709 R14 2.08364 -0.00006 -0.00015 -0.00008 -0.00023 2.08341 R15 2.59654 -0.00012 -0.00008 0.00021 0.00013 2.59666 R16 1.91044 -0.00004 -0.00000 0.00006 0.00006 1.91051 R17 2.88776 0.00078 -0.00091 0.00156 0.00066 2.88842 R18 2.91689 -0.00050 -0.00025 -0.00009 -0.00034 2.91655 R19 2.63994 -0.00022 -0.00361 0.00170 -0.00191 2.63803 R20 2.88161 -0.00004 -0.00002 -0.00007 -0.00008 2.88152 R21 2.69023 -0.00003 -0.00014 -0.00001 -0.00015 2.69008 R22 2.08394 0.00001 0.00007 0.00004 0.00010 2.08404 R23 1.83892 0.00031 0.00002 0.00004 0.00006 1.83898 R24 2.07282 -0.00013 -0.00008 -0.00007 -0.00014 2.07267 R25 2.06619 0.00058 -0.00013 0.00037 0.00025 2.06643 R26 1.83317 0.00002 0.00001 0.00003 0.00004 1.83321 R27 2.87806 -0.00017 0.00012 0.00010 0.00022 2.87828 R28 2.30962 -0.00004 0.00008 0.00005 0.00013 2.30975 R29 2.53705 -0.00120 -0.00007 -0.00041 -0.00048 2.53656 R30 2.28896 0.00084 -0.00003 0.00058 0.00055 2.28951 R31 1.84355 0.00005 0.00071 0.00021 0.00091 1.84446 R32 2.70838 0.00007 0.00009 0.00010 0.00019 2.70857 R33 2.07970 -0.00001 -0.00004 -0.00006 -0.00010 2.07960 R34 2.07180 -0.00002 0.00002 0.00003 0.00005 2.07185 R35 1.83928 0.00001 0.00002 0.00001 0.00003 1.83931 R36 2.06544 0.00001 -0.00017 -0.00001 -0.00018 2.06526 R37 2.07014 0.00002 0.00012 0.00001 0.00012 2.07027 R38 2.06911 -0.00003 0.00005 -0.00003 0.00001 2.06912 R39 1.84616 -0.00030 0.00015 0.00022 0.00037 1.84653 R40 1.82952 -0.00002 0.00002 -0.00000 0.00002 1.82954 A1 1.94274 0.00012 0.00014 0.00084 0.00098 1.94372 A2 1.96740 -0.00022 -0.00056 -0.00015 -0.00071 1.96669 A3 1.91820 0.00013 -0.00027 -0.00020 -0.00047 1.91773 A4 1.81839 -0.00016 -0.00014 -0.00010 -0.00024 1.81815 A5 1.90257 -0.00003 0.00041 -0.00017 0.00025 1.90281 A6 1.91155 0.00015 0.00047 -0.00023 0.00024 1.91178 A7 1.93566 -0.00005 0.00051 -0.00001 0.00049 1.93616 A8 1.92252 0.00002 0.00006 0.00005 0.00011 1.92263 A9 1.90562 0.00007 -0.00022 -0.00009 -0.00030 1.90532 A10 1.93120 0.00010 -0.00055 -0.00050 -0.00105 1.93015 A11 1.90749 -0.00006 0.00032 0.00016 0.00048 1.90797 A12 1.85961 -0.00009 -0.00014 0.00041 0.00027 1.85988 A13 2.01900 0.00021 -0.00115 0.00109 -0.00006 2.01894 A14 1.94801 0.00015 0.00045 0.00000 0.00045 1.94846 A15 1.93187 -0.00030 -0.00024 -0.00011 -0.00035 1.93152 A16 1.89194 0.00009 0.00007 -0.00001 0.00006 1.89200 A17 1.93612 0.00008 -0.00066 -0.00002 -0.00068 1.93544 A18 1.89031 -0.00013 0.00042 0.00021 0.00063 1.89094 A19 1.86252 0.00013 -0.00003 -0.00006 -0.00009 1.86242 A20 1.92804 -0.00005 0.00027 -0.00039 -0.00012 1.92792 A21 1.87428 0.00006 -0.00002 0.00019 0.00017 1.87445 A22 1.89384 0.00010 0.00049 0.00046 0.00095 1.89479 A23 1.94529 -0.00003 -0.00028 0.00030 0.00002 1.94531 A24 1.89584 -0.00009 -0.00057 -0.00058 -0.00115 1.89469 A25 1.92604 0.00001 0.00015 0.00003 0.00018 1.92622 A26 2.14818 -0.00008 -0.00009 -0.00005 -0.00016 2.14802 A27 2.04971 -0.00001 -0.00049 -0.00062 -0.00113 2.04858 A28 2.06218 0.00007 -0.00042 -0.00081 -0.00124 2.06094 A29 1.92168 -0.00038 -0.00098 -0.00006 -0.00105 1.92063 A30 1.78899 0.00117 -0.00516 0.00516 -0.00001 1.78898 A31 1.96036 0.00029 0.00578 -0.00178 0.00400 1.96436 A32 2.00228 -0.00133 0.00389 -0.00443 -0.00053 2.00174 A33 1.89825 0.00001 -0.00375 0.00166 -0.00209 1.89617 A34 1.89185 0.00029 0.00067 -0.00063 0.00003 1.89189 A35 1.95161 0.00005 -0.00021 0.00001 -0.00019 1.95142 A36 1.87945 0.00002 0.00081 0.00007 0.00089 1.88034 A37 1.90425 -0.00003 -0.00038 0.00012 -0.00026 1.90399 A38 1.91266 -0.00006 -0.00005 -0.00013 -0.00018 1.91248 A39 1.89062 -0.00001 -0.00022 -0.00007 -0.00029 1.89032 A40 1.92550 0.00002 0.00003 -0.00000 0.00003 1.92553 A41 1.84409 0.00006 -0.00005 -0.00010 -0.00014 1.84394 A42 1.92233 -0.00010 -0.00076 -0.00046 -0.00121 1.92111 A43 1.92626 0.00001 -0.00112 -0.00012 -0.00124 1.92501 A44 1.90415 -0.00009 -0.00005 0.00006 0.00000 1.90415 A45 1.91103 -0.00022 -0.00067 -0.00113 -0.00180 1.90922 A46 1.90983 0.00022 0.00086 0.00130 0.00216 1.91198 A47 1.88987 0.00019 0.00180 0.00039 0.00219 1.89207 A48 1.88134 0.00000 -0.00031 -0.00008 -0.00038 1.88096 A49 2.00652 -0.00003 -0.00007 0.00005 -0.00002 2.00650 A50 2.14637 0.00011 -0.00010 -0.00005 -0.00015 2.14621 A51 2.13030 -0.00008 0.00017 0.00000 0.00017 2.13047 A52 1.97426 0.00070 -0.00011 0.00193 0.00181 1.97607 A53 2.14129 -0.00067 -0.00067 -0.00152 -0.00220 2.13909 A54 2.16683 0.00001 0.00077 -0.00008 0.00068 2.16751 A55 1.86465 0.00067 -0.00168 -0.00048 -0.00216 1.86249 A56 1.84474 0.00000 0.00007 0.00003 0.00011 1.84485 A57 1.90768 -0.00001 -0.00009 0.00010 0.00001 1.90769 A58 1.92755 0.00002 -0.00006 -0.00003 -0.00010 1.92745 A59 1.93444 0.00000 -0.00002 0.00001 -0.00000 1.93443 A60 1.95145 -0.00002 0.00001 -0.00013 -0.00012 1.95133 A61 1.89748 0.00001 0.00009 0.00002 0.00011 1.89759 A62 1.83085 0.00003 -0.00019 -0.00021 -0.00040 1.83046 A63 1.89796 -0.00000 -0.00010 0.00013 0.00003 1.89800 A64 1.89776 0.00001 0.00010 -0.00005 0.00006 1.89782 A65 1.98637 -0.00001 -0.00019 -0.00021 -0.00040 1.98596 A66 1.87678 -0.00002 0.00027 0.00004 0.00032 1.87710 A67 1.90555 0.00001 0.00024 0.00003 0.00027 1.90582 A68 1.89642 0.00001 -0.00030 0.00006 -0.00023 1.89619 A69 1.86489 0.00002 0.00104 -0.00013 0.00091 1.86579 A70 1.89096 -0.00000 -0.00003 -0.00025 -0.00028 1.89068 D1 0.87709 0.00000 -0.00114 -0.00203 -0.00317 0.87392 D2 3.02105 0.00011 -0.00146 -0.00263 -0.00409 3.01696 D3 -1.22580 0.00006 -0.00172 -0.00216 -0.00388 -1.22968 D4 2.91305 -0.00026 -0.00159 -0.00169 -0.00328 2.90977 D5 -1.22618 -0.00015 -0.00191 -0.00229 -0.00420 -1.23038 D6 0.81016 -0.00020 -0.00217 -0.00182 -0.00399 0.80617 D7 -1.23248 -0.00013 -0.00158 -0.00223 -0.00381 -1.23630 D8 0.91147 -0.00002 -0.00189 -0.00283 -0.00473 0.90675 D9 2.94781 -0.00006 -0.00216 -0.00236 -0.00452 2.94329 D10 -0.96816 -0.00027 -0.00004 0.00270 0.00265 -0.96551 D11 -3.09319 0.00003 0.00065 0.00249 0.00313 -3.09006 D12 1.15056 -0.00005 -0.00001 0.00288 0.00286 1.15342 D13 2.85920 0.00004 0.00186 -0.00301 -0.00114 2.85805 D14 -1.25836 0.00002 0.00115 -0.00311 -0.00196 -1.26032 D15 0.77876 0.00006 0.00103 -0.00326 -0.00223 0.77653 D16 -1.31537 -0.00004 0.00164 -0.00213 -0.00049 -1.31586 D17 0.85026 -0.00005 0.00093 -0.00223 -0.00131 0.84895 D18 2.88738 -0.00002 0.00080 -0.00238 -0.00158 2.88580 D19 0.71782 -0.00009 0.00226 -0.00248 -0.00022 0.71759 D20 2.88344 -0.00010 0.00155 -0.00258 -0.00103 2.88241 D21 -1.36262 -0.00007 0.00142 -0.00273 -0.00131 -1.36393 D22 -0.89923 0.00001 0.00088 -0.00050 0.00038 -0.89885 D23 -3.02396 0.00004 0.00108 -0.00076 0.00032 -3.02364 D24 1.17727 -0.00006 0.00065 -0.00116 -0.00051 1.17676 D25 -3.03816 -0.00005 0.00084 -0.00022 0.00062 -3.03753 D26 1.12030 -0.00003 0.00104 -0.00048 0.00056 1.12086 D27 -0.96166 -0.00013 0.00061 -0.00087 -0.00026 -0.96192 D28 1.20255 0.00003 0.00114 -0.00052 0.00062 1.20318 D29 -0.92218 0.00006 0.00134 -0.00078 0.00056 -0.92161 D30 -3.00414 -0.00004 0.00091 -0.00117 -0.00026 -3.00440 D31 2.02635 0.00016 -0.01000 -0.00605 -0.01604 2.01030 D32 -1.34913 0.00008 -0.01495 -0.01355 -0.02850 -1.37763 D33 -2.11026 0.00017 -0.00969 -0.00636 -0.01606 -2.12632 D34 0.79745 0.00010 -0.01464 -0.01387 -0.02851 0.76894 D35 -0.03849 0.00010 -0.00969 -0.00621 -0.01589 -0.05439 D36 2.86921 0.00003 -0.01464 -0.01371 -0.02835 2.84086 D37 1.02864 0.00020 0.00246 -0.00162 0.00084 1.02949 D38 -3.11649 -0.00088 0.00360 -0.00388 -0.00030 -3.11679 D39 -1.08961 0.00025 0.00402 -0.00249 0.00153 -1.08807 D40 3.13285 -0.00012 0.00194 -0.00085 0.00109 3.13394 D41 -1.04822 -0.00014 0.00229 -0.00096 0.00133 -1.04689 D42 1.04182 -0.00012 0.00259 -0.00085 0.00175 1.04357 D43 0.96962 0.00011 0.00241 -0.00069 0.00172 0.97133 D44 3.07174 0.00008 0.00276 -0.00080 0.00196 3.07369 D45 -1.12141 0.00011 0.00306 -0.00069 0.00237 -1.11903 D46 -1.06894 -0.00001 0.00257 -0.00073 0.00184 -1.06710 D47 1.03318 -0.00003 0.00292 -0.00084 0.00208 1.03526 D48 3.12323 -0.00001 0.00322 -0.00073 0.00249 3.12572 D49 -0.74624 0.00011 0.00172 -0.00171 0.00002 -0.74623 D50 1.42618 0.00014 0.00165 -0.00180 -0.00015 1.42603 D51 -2.80146 0.00010 0.00178 -0.00159 0.00019 -2.80127 D52 0.96101 0.00016 0.00139 0.00177 0.00316 0.96417 D53 3.07316 -0.00018 -0.00067 -0.00002 -0.00068 3.07247 D54 -1.13555 0.00001 0.00083 0.00043 0.00126 -1.13429 D55 3.04326 0.00019 0.00136 0.00196 0.00331 3.04657 D56 -1.12778 -0.00015 -0.00070 0.00016 -0.00054 -1.12832 D57 0.94670 0.00004 0.00080 0.00061 0.00141 0.94810 D58 -1.11427 0.00012 0.00098 0.00180 0.00278 -1.11149 D59 0.99788 -0.00022 -0.00108 0.00000 -0.00107 0.99680 D60 3.07235 -0.00003 0.00042 0.00045 0.00087 3.07322 D61 -3.04990 -0.00002 0.00227 -0.00227 -0.00000 -3.04990 D62 1.11936 0.00001 0.00212 -0.00210 0.00003 1.11939 D63 -0.98870 0.00014 0.00293 -0.00159 0.00134 -0.98736 D64 2.99100 -0.00004 -0.00303 -0.00365 -0.00668 2.98432 D65 -0.15331 -0.00001 -0.00255 -0.00311 -0.00565 -0.15896 D66 0.08486 0.00005 0.00196 0.00388 0.00584 0.09071 D67 -3.05944 0.00008 0.00245 0.00442 0.00687 -3.05258 D68 -1.00102 -0.00006 -0.00281 -0.00089 -0.00370 -1.00473 D69 -3.12226 0.00013 -0.00050 0.00028 -0.00022 -3.12249 D70 1.09210 -0.00010 -0.00281 -0.00030 -0.00310 1.08900 D71 -3.00779 -0.00046 0.00197 -0.00463 -0.00266 -3.01045 D72 1.15416 -0.00027 0.00428 -0.00346 0.00082 1.15498 D73 -0.91466 -0.00050 0.00197 -0.00403 -0.00205 -0.91672 D74 1.15388 0.00007 0.00127 -0.00205 -0.00078 1.15310 D75 -0.96736 0.00026 0.00358 -0.00087 0.00270 -0.96466 D76 -3.03618 0.00003 0.00128 -0.00145 -0.00018 -3.03635 D77 -1.07760 -0.00069 -0.11497 -0.01119 -0.12617 -1.20378 D78 2.02273 0.00026 -0.11524 -0.00261 -0.11785 1.90488 D79 1.00491 -0.00107 -0.11756 -0.01017 -0.12772 0.87719 D80 -2.17794 -0.00012 -0.11783 -0.00158 -0.11940 -2.29734 D81 3.12992 -0.00174 -0.11926 -0.01149 -0.13075 2.99917 D82 -0.05293 -0.00079 -0.11953 -0.00290 -0.12244 -0.17536 D83 -1.56587 -0.00042 0.11968 -0.02493 0.09475 -1.47111 D84 2.58571 -0.00015 0.11975 -0.02484 0.09491 2.68062 D85 0.39810 0.00131 0.11693 -0.02003 0.09690 0.49500 D86 3.03931 0.00002 0.00118 0.00203 0.00321 3.04252 D87 0.95656 0.00002 0.00121 0.00194 0.00315 0.95971 D88 -1.13023 0.00001 0.00120 0.00188 0.00308 -1.12716 D89 0.95668 -0.00000 0.00032 0.00201 0.00234 0.95902 D90 -1.12607 -0.00000 0.00035 0.00193 0.00228 -1.12379 D91 3.07033 -0.00002 0.00034 0.00186 0.00221 3.07253 D92 -1.14487 0.00001 0.00044 0.00214 0.00258 -1.14229 D93 3.05556 0.00001 0.00047 0.00205 0.00252 3.05809 D94 0.96878 -0.00000 0.00046 0.00199 0.00245 0.97122 D95 -2.87194 -0.00001 0.00097 -0.00137 -0.00040 -2.87235 D96 -0.74546 0.00004 0.00119 -0.00138 -0.00019 -0.74565 D97 1.33473 0.00000 0.00091 -0.00156 -0.00064 1.33409 D98 2.34728 0.00006 0.01317 0.00058 0.01375 2.36103 D99 -1.89723 0.00004 0.01349 0.00068 0.01417 -1.88306 D100 0.21910 0.00006 0.01306 0.00059 0.01365 0.23275 D101 -0.79162 0.00003 0.01269 0.00005 0.01273 -0.77889 D102 1.24705 0.00001 0.01301 0.00015 0.01316 1.26021 D103 -2.91980 0.00003 0.01258 0.00005 0.01263 -2.90717 D104 3.08630 0.00089 -0.00144 0.00799 0.00655 3.09286 D105 -0.01333 -0.00005 -0.00113 -0.00071 -0.00184 -0.01517 D106 -2.93458 0.00004 0.00355 0.00547 0.00902 -2.92556 D107 -0.86959 0.00003 0.00347 0.00562 0.00909 -0.86050 D108 1.25054 0.00003 0.00358 0.00556 0.00914 1.25968 Item Value Threshold Converged? Maximum Force 0.001738 0.002500 YES RMS Force 0.000306 0.001667 YES Maximum Displacement 0.184843 0.010000 NO RMS Displacement 0.033227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547079 0.000000 3 O 1.445633 2.472447 0.000000 4 C 1.537257 2.567272 2.353984 0.000000 5 C 2.538874 1.534822 2.875020 3.905273 0.000000 6 N 2.461478 1.454228 3.735442 3.091523 2.457701 7 C 2.428753 2.917880 1.423332 3.692329 2.510432 8 C 2.542418 3.909055 3.005598 1.536002 5.080743 9 O 2.433698 3.096704 2.644586 1.420617 4.352601 10 C 2.907716 2.521595 2.419387 4.246076 1.534842 11 O 3.759925 2.383848 4.154355 4.927241 1.421946 12 C 3.514333 2.486723 4.772858 3.661663 3.558622 13 C 3.684489 4.306884 2.314923 4.625997 3.916977 14 O 2.912514 3.498723 2.344904 4.285952 2.922022 15 C 3.900925 5.086695 4.339788 2.534686 6.400914 16 O 2.894062 4.181339 3.651728 2.391204 5.239269 17 C 4.763217 3.822878 6.109041 4.891525 4.676242 18 O 3.832455 2.844926 4.909681 3.684584 4.015947 19 O 4.168786 4.591475 2.808937 4.866332 4.324356 20 O 4.514628 5.305022 3.189322 5.425370 4.862868 21 O 4.898628 6.226433 5.223761 3.744443 7.434868 22 H 1.095061 2.178232 2.078704 2.165232 2.869875 23 H 2.168431 1.094141 2.805194 2.701093 2.159612 24 H 2.150005 2.673591 3.295587 1.094197 4.167808 25 H 2.822625 2.156054 3.271501 4.290297 1.102492 26 H 2.903126 2.118714 4.165427 3.716351 2.657498 27 H 2.774631 4.273259 2.683384 2.164160 5.216399 28 H 2.433390 3.199018 2.087794 1.926406 4.180153 29 H 3.903697 3.476924 3.360232 5.303074 2.174064 30 H 3.286702 2.789295 2.692173 4.352770 2.156358 31 H 4.472705 3.229898 4.704260 5.753543 1.950650 32 H 3.478254 4.320093 2.701246 4.662249 3.873248 33 H 4.170797 5.116962 4.898284 2.731407 6.547628 34 H 4.233942 5.346007 4.426200 2.823676 6.644455 35 H 3.828961 5.150389 4.440122 3.203726 6.192335 36 H 5.314161 4.550707 6.686198 5.133263 5.589189 37 H 5.502467 4.341714 6.759935 5.762371 4.946460 38 H 4.800105 4.022113 6.185386 5.075558 4.737673 39 H 5.039612 5.555112 3.631636 5.635931 5.280232 40 H 5.724911 6.972216 6.102529 4.459217 8.251801 6 7 8 9 10 6 N 0.000000 7 C 4.220997 0.000000 8 C 4.325671 4.322224 0.000000 9 O 3.881655 3.981415 2.435937 0.000000 10 C 3.806033 1.528485 5.263047 4.401839 0.000000 11 O 2.862780 3.774839 6.255746 5.193148 2.444268 12 C 1.374094 5.398211 4.957969 4.197060 4.867407 13 C 5.680619 1.543374 5.021721 4.587954 2.586338 14 O 4.494523 1.395988 4.639033 4.935232 2.376802 15 C 5.352102 5.720462 1.524837 2.907387 6.601889 16 O 4.258915 4.727251 1.423527 3.649998 5.655445 17 C 2.444307 6.663163 5.985772 5.582354 6.118869 18 O 2.282542 5.658025 5.087570 3.801715 5.091914 19 O 6.040042 2.411918 5.438352 4.428555 2.934267 20 O 6.601210 2.421277 5.531052 5.508458 3.589765 21 O 6.455165 6.504520 2.358491 4.243876 7.573170 22 H 2.655264 2.737447 2.642654 3.356642 3.376324 23 H 2.054042 3.378901 4.201865 2.718534 2.826280 24 H 2.672049 4.522371 2.148116 2.027129 4.835202 25 H 2.657948 2.762710 5.249551 5.013678 2.155996 26 H 1.010996 4.459115 4.726961 4.698162 4.091761 27 H 4.966557 3.915020 1.102828 2.723212 5.085168 28 H 4.271037 3.351614 2.743411 0.973144 3.899042 29 H 4.616224 2.156952 6.240682 5.488388 1.096812 30 H 4.147664 2.156516 5.494136 4.156022 1.093509 31 H 3.703675 4.045903 7.008667 6.037446 2.634147 32 H 5.323813 1.919664 4.728939 5.279921 3.175678 33 H 5.107808 6.278655 2.155357 3.176809 6.973454 34 H 5.795949 5.830599 2.166688 2.630481 6.677941 35 H 5.202039 5.508559 1.919705 4.321402 6.540860 36 H 3.237036 7.405309 6.122761 5.760964 6.966014 37 H 3.073941 7.167271 6.955596 6.327143 6.410080 38 H 2.569466 6.656137 5.990759 5.992376 6.222686 39 H 6.999962 3.244926 6.047233 5.130453 3.853375 40 H 7.109747 7.417266 3.203007 4.837400 8.436921 11 12 13 14 15 11 O 0.000000 12 C 3.543940 0.000000 13 C 5.017059 6.775479 0.000000 14 O 4.244234 5.819442 2.385525 0.000000 15 C 7.458822 5.666802 6.270002 6.140465 0.000000 16 O 6.443807 5.000927 5.634568 4.639142 2.409609 17 C 4.511495 1.523120 8.112533 6.870454 6.601168 18 O 3.898139 1.222267 6.873922 6.333270 5.590489 19 O 5.187674 6.943934 1.342292 3.581531 6.492415 20 O 6.016791 7.771509 1.211554 2.661223 6.774130 21 O 8.594433 6.870795 6.936249 6.710638 1.433313 22 H 4.164772 3.858492 4.057965 2.659706 4.106265 23 H 2.569984 2.518781 4.535282 4.265152 5.162764 24 H 4.989967 2.927280 5.600505 5.025791 2.765949 25 H 2.080500 3.919939 4.239008 2.607278 6.659157 26 H 3.096305 2.053824 5.986738 4.421025 5.844403 27 H 6.486495 5.745484 4.325738 4.246844 2.144253 28 H 5.105791 4.783853 3.731574 4.431544 3.421590 29 H 2.752308 5.697828 2.881459 2.594433 7.622939 30 H 2.654384 4.978129 2.777926 3.316786 6.681654 31 H 0.970091 4.435180 5.185879 4.361182 8.279624 32 H 5.200742 6.637363 2.300234 0.976047 6.187356 33 H 7.473243 5.192880 7.004523 6.690979 1.100479 34 H 7.644196 6.035405 6.183771 6.460529 1.096374 35 H 7.413401 5.878540 6.273346 5.356269 2.394724 36 H 5.482964 2.141091 8.805770 7.665406 6.491546 37 H 4.462108 2.142922 8.610546 7.407103 7.603559 38 H 4.733341 2.205467 8.161411 6.638313 6.716345 39 H 6.128094 7.898787 1.875959 4.258015 7.013200 40 H 9.353815 7.380339 7.837077 7.662341 1.965815 16 17 18 19 20 16 O 0.000000 17 C 5.742175 0.000000 18 O 5.438930 2.406363 0.000000 19 O 6.304637 8.383203 6.810467 0.000000 20 O 6.011398 9.044510 7.954285 2.257720 0.000000 21 O 2.699601 7.677165 6.918627 7.303270 7.217715 22 H 2.437519 4.847809 4.448596 4.817436 4.664359 23 H 4.760893 4.014026 2.375955 4.495114 5.650402 24 H 2.614266 4.021051 2.981957 5.821255 6.435110 25 H 5.120785 4.779943 4.637124 4.925726 4.976879 26 H 4.364076 2.542324 3.161526 6.528167 6.790458 27 H 2.081644 6.868141 5.848631 4.783977 4.693289 28 H 3.981361 6.226889 4.441576 3.496488 4.658051 29 H 6.532889 6.835762 5.995334 3.313756 3.666632 30 H 6.117639 6.343746 4.939010 2.589908 3.927504 31 H 7.136234 5.263978 4.842469 5.416098 6.093043 32 H 4.735790 7.694623 7.116913 3.624255 2.136390 33 H 2.696175 5.970729 5.100605 7.200736 7.604260 34 H 3.360081 7.108744 5.751112 6.191352 6.739720 35 H 0.973322 6.532605 6.287427 6.957191 6.522606 36 H 5.906518 1.092886 2.642922 9.020889 9.741701 37 H 6.765269 1.095539 2.804049 8.818007 9.583789 38 H 5.497053 1.094931 3.305556 8.601177 8.990310 39 H 6.951028 9.344733 7.732863 0.977142 2.308220 40 H 3.518205 8.108194 7.356701 8.129814 8.137851 21 22 23 24 25 21 O 0.000000 22 H 4.857932 0.000000 23 H 6.439908 3.067203 0.000000 24 H 4.015709 2.600087 2.770999 0.000000 25 H 7.545836 2.715836 3.057595 4.518129 0.000000 26 H 6.797492 2.712949 2.946492 3.330305 2.432188 27 H 2.627423 2.891214 4.567137 3.058044 5.387135 28 H 4.604470 3.391153 2.860122 2.796203 4.870943 29 H 8.526393 4.200388 3.827454 5.883802 2.473557 30 H 7.762308 4.016238 2.652758 4.943006 3.057528 31 H 9.360860 4.766003 3.490518 5.881080 2.299294 32 H 6.583019 3.171754 5.036528 5.503129 3.572768 33 H 2.094631 4.369428 5.153065 2.508059 6.809127 34 H 2.103271 4.668148 5.220682 3.191001 7.054752 35 H 2.143397 3.360495 5.697815 3.408978 6.040513 36 H 7.549222 5.431529 4.619456 4.131888 5.744437 37 H 8.723421 5.645443 4.434086 4.953464 5.091193 38 H 7.645815 4.635328 4.479883 4.261247 4.586627 39 H 7.717721 5.641051 5.444608 6.633412 5.835632 40 H 0.968153 5.723395 7.112729 4.584306 8.394023 26 27 28 29 30 26 H 0.000000 27 H 5.344617 0.000000 28 H 5.033942 2.641769 0.000000 29 H 4.743536 5.995061 4.942869 0.000000 30 H 4.645550 5.315470 3.601887 1.776576 0.000000 31 H 3.756962 7.154370 5.858030 2.533440 2.950390 32 H 5.255441 4.146017 4.701332 3.332380 3.998694 33 H 5.611778 3.055748 3.917532 8.020932 7.042047 34 H 6.418625 2.453255 3.064925 7.717635 6.589692 35 H 5.274032 2.393171 4.644104 7.395764 6.998199 36 H 3.441819 7.097180 6.523872 7.756697 7.118936 37 H 3.141169 7.788429 6.913870 7.022605 6.579900 38 H 2.241012 6.857652 6.589285 6.867717 6.625730 39 H 7.478680 5.276311 4.165464 4.096558 3.513907 40 H 7.480710 3.547893 5.283469 9.415337 8.573584 31 32 33 34 35 31 H 0.000000 32 H 5.304438 0.000000 33 H 8.346281 6.862867 0.000000 34 H 8.475081 6.490510 1.785414 0.000000 35 H 8.093966 5.315065 2.749757 3.413369 0.000000 36 H 6.281866 8.436895 5.715032 6.993580 6.601723 37 H 5.119556 8.289748 6.990223 8.045701 7.584055 38 H 5.386119 7.435269 6.129872 7.360302 6.251778 39 H 6.303589 4.115530 7.802649 6.637247 7.519725 40 H 10.155211 7.549070 2.281038 2.430835 2.919661 36 37 38 39 40 36 H 0.000000 37 H 1.765406 0.000000 38 H 1.783302 1.779331 0.000000 39 H 9.962013 9.790166 9.558488 0.000000 40 H 7.856767 9.161307 8.118360 8.525336 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129168 0.098950 -0.295307 2 6 0 0.346169 -1.392028 0.055902 3 8 0 -1.172514 0.557412 0.135146 4 6 0 1.114779 1.028601 0.430973 5 6 0 -0.839746 -2.244685 -0.415544 6 7 0 1.586414 -1.870427 -0.533762 7 6 0 -2.281619 -0.190644 -0.350830 8 6 0 1.158760 2.422127 -0.213583 9 8 0 0.793912 1.119048 1.811920 10 6 0 -2.162002 -1.649878 0.088026 11 8 0 -0.639800 -3.562282 0.080329 12 6 0 2.662406 -2.282875 0.214745 13 6 0 -3.484558 0.566808 0.250174 14 8 0 -2.386144 -0.150276 -1.742313 15 6 0 2.127412 3.350859 0.510501 16 8 0 1.572900 2.261473 -1.566027 17 6 0 3.780666 -2.946487 -0.578354 18 8 0 2.727362 -2.131454 1.425855 19 8 0 -3.576501 0.441276 1.583416 20 8 0 -4.238815 1.232920 -0.424554 21 8 0 2.168066 4.553023 -0.268946 22 1 0 0.218767 0.243524 -1.377078 23 1 0 0.456644 -1.493389 1.139722 24 1 0 2.114654 0.588588 0.368486 25 1 0 -0.853624 -2.247641 -1.517945 26 1 0 1.574220 -2.102335 -1.517725 27 1 0 0.152163 2.870741 -0.171918 28 1 0 -0.174726 1.203876 1.851359 29 1 0 -3.011022 -2.220078 -0.308252 30 1 0 -2.187207 -1.706873 1.179757 31 1 0 -1.341173 -4.125152 -0.283442 32 1 0 -2.869135 0.668442 -1.963872 33 1 0 3.120486 2.878641 0.553746 34 1 0 1.783047 3.540571 1.533955 35 1 0 1.827378 3.154665 -1.857239 36 1 0 4.738549 -2.545035 -0.238211 37 1 0 3.776717 -4.020295 -0.361272 38 1 0 3.696393 -2.807976 -1.661214 39 1 0 -4.334552 0.987920 1.868629 40 1 0 2.911182 5.091201 0.040027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2974617 0.2659586 0.1648314 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1946.1194106055 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34976969 A.U. after 12 cycles Convg = 0.6925D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000740262 RMS 0.000137225 Step number 27 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00101 0.00235 0.00253 0.00447 0.00486 Eigenvalues --- 0.00524 0.00538 0.00682 0.01065 0.01181 Eigenvalues --- 0.01342 0.01415 0.01491 0.01570 0.02161 Eigenvalues --- 0.02273 0.02576 0.02748 0.03063 0.03462 Eigenvalues --- 0.04174 0.04293 0.04320 0.04386 0.04639 Eigenvalues --- 0.04781 0.04853 0.05090 0.05149 0.05189 Eigenvalues --- 0.05683 0.05843 0.05931 0.06182 0.06221 Eigenvalues --- 0.07014 0.07234 0.07390 0.07418 0.07764 Eigenvalues --- 0.07864 0.08057 0.08308 0.09236 0.11108 Eigenvalues --- 0.11416 0.12022 0.13479 0.14558 0.15180 Eigenvalues --- 0.15435 0.15785 0.15864 0.15995 0.16008 Eigenvalues --- 0.16025 0.16089 0.16124 0.16245 0.16578 Eigenvalues --- 0.17059 0.17628 0.17812 0.18260 0.19242 Eigenvalues --- 0.19679 0.20351 0.21244 0.21907 0.23600 Eigenvalues --- 0.24680 0.24968 0.25190 0.26125 0.26558 Eigenvalues --- 0.27006 0.27203 0.27783 0.29070 0.30964 Eigenvalues --- 0.33108 0.34084 0.34263 0.34354 0.34391 Eigenvalues --- 0.34419 0.34518 0.34539 0.34549 0.34582 Eigenvalues --- 0.34612 0.34676 0.34888 0.35919 0.37336 Eigenvalues --- 0.38098 0.39415 0.39905 0.41337 0.41394 Eigenvalues --- 0.41604 0.42116 0.45530 0.51292 0.51336 Eigenvalues --- 0.51399 0.51500 0.52770 0.61365 0.65181 Eigenvalues --- 0.72087 0.82418 0.94113 1.025981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.16137 -0.34045 0.47124 -0.13644 -0.45275 DIIS coeff's: -1.66824 0.33343 0.61239 0.09685 -0.30087 DIIS coeff's: 0.19946 0.03860 -0.09330 0.10128 -0.07732 DIIS coeff's: 0.05474 Cosine: 0.737 > 0.500 Length: 1.281 GDIIS step was calculated using 16 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02965513 RMS(Int)= 0.00080697 Iteration 2 RMS(Cart)= 0.00090411 RMS(Int)= 0.00003676 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92356 0.00005 0.00064 -0.00030 0.00034 2.92390 R2 2.73185 -0.00040 -0.00133 -0.00019 -0.00152 2.73033 R3 2.90500 0.00014 0.00005 -0.00007 -0.00002 2.90497 R4 2.06936 -0.00002 0.00006 0.00016 0.00022 2.06958 R5 2.90039 -0.00007 0.00043 0.00026 0.00068 2.90107 R6 2.74809 -0.00032 -0.00230 -0.00017 -0.00247 2.74562 R7 2.06763 -0.00003 -0.00028 0.00008 -0.00020 2.06743 R8 2.68971 -0.00013 0.00219 -0.00026 0.00193 2.69164 R9 2.90262 0.00001 0.00015 -0.00041 -0.00026 2.90236 R10 2.68458 0.00007 0.00010 -0.00005 0.00004 2.68462 R11 2.06773 0.00000 0.00029 0.00006 0.00035 2.06808 R12 2.90043 0.00002 0.00127 -0.00041 0.00087 2.90130 R13 2.68709 0.00005 -0.00040 -0.00013 -0.00053 2.68656 R14 2.08341 0.00001 -0.00011 0.00003 -0.00008 2.08332 R15 2.59666 -0.00023 -0.00027 0.00018 -0.00009 2.59657 R16 1.91051 -0.00007 0.00010 -0.00005 0.00006 1.91056 R17 2.88842 0.00038 0.00070 -0.00107 -0.00037 2.88805 R18 2.91655 -0.00025 -0.00107 0.00018 -0.00089 2.91567 R19 2.63803 -0.00041 -0.00250 -0.00044 -0.00294 2.63510 R20 2.88152 -0.00002 0.00018 -0.00011 0.00007 2.88159 R21 2.69008 0.00001 -0.00009 0.00014 0.00005 2.69012 R22 2.08404 0.00001 0.00009 -0.00008 0.00001 2.08405 R23 1.83898 0.00012 0.00004 0.00005 0.00008 1.83906 R24 2.07267 -0.00006 -0.00022 -0.00007 -0.00030 2.07238 R25 2.06643 0.00010 -0.00054 0.00035 -0.00019 2.06624 R26 1.83321 -0.00001 -0.00012 0.00002 -0.00010 1.83311 R27 2.87828 -0.00024 0.00003 -0.00032 -0.00029 2.87799 R28 2.30975 -0.00004 -0.00020 -0.00017 -0.00037 2.30938 R29 2.53656 -0.00074 -0.00011 -0.00045 -0.00055 2.53601 R30 2.28951 -0.00009 -0.00064 0.00035 -0.00028 2.28922 R31 1.84446 -0.00019 -0.00028 0.00015 -0.00013 1.84433 R32 2.70857 0.00005 0.00040 -0.00005 0.00035 2.70892 R33 2.07960 0.00000 -0.00008 -0.00005 -0.00013 2.07948 R34 2.07185 -0.00005 -0.00015 0.00001 -0.00014 2.07171 R35 1.83931 0.00003 0.00006 0.00006 0.00012 1.83943 R36 2.06526 0.00002 -0.00011 -0.00003 -0.00013 2.06512 R37 2.07027 0.00002 0.00015 0.00000 0.00015 2.07042 R38 2.06912 -0.00003 0.00007 -0.00002 0.00005 2.06917 R39 1.84653 -0.00043 -0.00011 -0.00023 -0.00034 1.84619 R40 1.82954 -0.00003 -0.00012 0.00003 -0.00009 1.82945 A1 1.94372 0.00004 0.00023 -0.00040 -0.00018 1.94354 A2 1.96669 -0.00011 -0.00057 0.00027 -0.00029 1.96640 A3 1.91773 0.00006 0.00044 0.00037 0.00081 1.91854 A4 1.81815 -0.00003 0.00067 0.00041 0.00110 1.81925 A5 1.90281 -0.00004 -0.00015 -0.00047 -0.00062 1.90219 A6 1.91178 0.00007 -0.00064 -0.00022 -0.00086 1.91092 A7 1.93616 0.00003 0.00062 -0.00039 0.00020 1.93636 A8 1.92263 -0.00001 -0.00032 -0.00020 -0.00052 1.92211 A9 1.90532 0.00002 0.00031 0.00074 0.00106 1.90637 A10 1.93015 0.00004 0.00278 0.00099 0.00378 1.93393 A11 1.90797 -0.00005 -0.00024 -0.00091 -0.00114 1.90683 A12 1.85988 -0.00002 -0.00332 -0.00023 -0.00355 1.85633 A13 2.01894 0.00013 -0.00133 0.00018 -0.00118 2.01776 A14 1.94846 0.00001 0.00012 -0.00030 -0.00018 1.94828 A15 1.93152 -0.00014 0.00004 0.00035 0.00040 1.93191 A16 1.89200 0.00007 -0.00050 -0.00037 -0.00087 1.89113 A17 1.93544 0.00010 0.00044 0.00033 0.00076 1.93621 A18 1.89094 -0.00007 -0.00110 -0.00020 -0.00129 1.88965 A19 1.86242 0.00005 0.00098 0.00018 0.00117 1.86359 A20 1.92792 -0.00006 0.00009 -0.00042 -0.00035 1.92757 A21 1.87445 -0.00003 -0.00028 0.00000 -0.00026 1.87418 A22 1.89479 0.00006 0.00020 -0.00015 0.00005 1.89484 A23 1.94531 0.00007 -0.00080 -0.00008 -0.00088 1.94443 A24 1.89469 -0.00002 0.00045 0.00064 0.00110 1.89579 A25 1.92622 -0.00002 0.00036 -0.00001 0.00034 1.92656 A26 2.14802 -0.00014 0.00086 -0.00007 0.00049 2.14851 A27 2.04858 0.00003 0.00270 0.00034 0.00273 2.05132 A28 2.06094 0.00010 0.00280 0.00029 0.00280 2.06374 A29 1.92063 -0.00012 -0.00027 0.00032 0.00004 1.92067 A30 1.78898 0.00037 -0.00275 0.00063 -0.00213 1.78685 A31 1.96436 0.00013 0.00178 0.00013 0.00192 1.96627 A32 2.00174 -0.00027 0.00289 -0.00040 0.00249 2.00423 A33 1.89617 -0.00009 -0.00159 -0.00004 -0.00166 1.89450 A34 1.89189 0.00001 0.00021 -0.00062 -0.00049 1.89140 A35 1.95142 0.00009 0.00111 -0.00000 0.00111 1.95253 A36 1.88034 -0.00005 -0.00035 -0.00044 -0.00079 1.87955 A37 1.90399 0.00000 0.00002 0.00007 0.00008 1.90408 A38 1.91248 -0.00002 -0.00043 0.00010 -0.00033 1.91216 A39 1.89032 -0.00004 -0.00049 0.00025 -0.00023 1.89010 A40 1.92553 0.00001 0.00014 0.00002 0.00016 1.92569 A41 1.84394 0.00001 0.00002 0.00032 0.00034 1.84429 A42 1.92111 -0.00002 0.00110 -0.00001 0.00106 1.92217 A43 1.92501 0.00001 0.00019 0.00057 0.00073 1.92575 A44 1.90415 0.00002 -0.00105 0.00045 -0.00057 1.90358 A45 1.90922 -0.00003 0.00049 -0.00039 0.00010 1.90932 A46 1.91198 -0.00007 -0.00213 -0.00031 -0.00243 1.90956 A47 1.89207 0.00009 0.00140 -0.00032 0.00108 1.89315 A48 1.88096 0.00003 0.00030 -0.00003 0.00027 1.88123 A49 2.00650 -0.00002 -0.00064 -0.00020 -0.00083 2.00567 A50 2.14621 0.00005 0.00076 0.00008 0.00084 2.14706 A51 2.13047 -0.00003 -0.00014 0.00012 -0.00001 2.13046 A52 1.97607 0.00073 0.00277 0.00026 0.00300 1.97907 A53 2.13909 -0.00050 -0.00309 -0.00001 -0.00313 2.13596 A54 2.16751 -0.00021 0.00032 -0.00028 0.00000 2.16752 A55 1.86249 0.00024 0.00022 -0.00245 -0.00223 1.86026 A56 1.84485 -0.00001 0.00005 -0.00027 -0.00022 1.84462 A57 1.90769 -0.00003 -0.00012 0.00024 0.00012 1.90781 A58 1.92745 0.00005 0.00051 -0.00002 0.00049 1.92794 A59 1.93443 -0.00000 0.00010 -0.00005 0.00006 1.93449 A60 1.95133 -0.00001 -0.00079 0.00009 -0.00070 1.95063 A61 1.89759 0.00000 0.00025 0.00002 0.00026 1.89785 A62 1.83046 0.00002 -0.00063 -0.00005 -0.00067 1.82978 A63 1.89800 -0.00001 -0.00015 -0.00003 -0.00018 1.89781 A64 1.89782 0.00004 0.00047 0.00004 0.00051 1.89833 A65 1.98596 -0.00002 -0.00026 -0.00018 -0.00044 1.98553 A66 1.87710 -0.00002 0.00019 0.00008 0.00027 1.87736 A67 1.90582 0.00001 0.00038 0.00007 0.00045 1.90627 A68 1.89619 0.00000 -0.00062 0.00004 -0.00057 1.89562 A69 1.86579 -0.00004 0.00088 -0.00094 -0.00005 1.86574 A70 1.89068 0.00003 0.00023 -0.00015 0.00007 1.89075 D1 0.87392 -0.00001 0.00123 0.00107 0.00229 0.87621 D2 3.01696 0.00004 0.00496 0.00192 0.00688 3.02384 D3 -1.22968 0.00001 0.00094 0.00197 0.00290 -1.22678 D4 2.90977 -0.00009 0.00188 0.00150 0.00338 2.91314 D5 -1.23038 -0.00004 0.00561 0.00235 0.00796 -1.22242 D6 0.80617 -0.00006 0.00160 0.00239 0.00398 0.81015 D7 -1.23630 -0.00004 0.00098 0.00167 0.00265 -1.23365 D8 0.90675 0.00002 0.00471 0.00252 0.00723 0.91398 D9 2.94329 -0.00001 0.00069 0.00256 0.00326 2.94655 D10 -0.96551 -0.00005 -0.00278 -0.00002 -0.00280 -0.96831 D11 -3.09006 0.00007 -0.00265 -0.00038 -0.00303 -3.09310 D12 1.15342 0.00002 -0.00219 -0.00013 -0.00232 1.15110 D13 2.85805 0.00001 0.00191 -0.00039 0.00153 2.85958 D14 -1.26032 0.00004 0.00260 0.00007 0.00267 -1.25764 D15 0.77653 0.00005 0.00352 0.00027 0.00379 0.78032 D16 -1.31586 -0.00002 0.00232 -0.00047 0.00185 -1.31401 D17 0.84895 0.00001 0.00301 -0.00000 0.00300 0.85195 D18 2.88580 0.00002 0.00392 0.00020 0.00412 2.88992 D19 0.71759 -0.00004 0.00220 -0.00089 0.00131 0.71890 D20 2.88241 -0.00001 0.00289 -0.00043 0.00246 2.88487 D21 -1.36393 -0.00000 0.00381 -0.00023 0.00358 -1.36035 D22 -0.89885 0.00002 0.00256 -0.00140 0.00115 -0.89770 D23 -3.02364 -0.00001 0.00366 -0.00106 0.00260 -3.02104 D24 1.17676 -0.00001 0.00329 -0.00097 0.00232 1.17907 D25 -3.03753 -0.00001 0.00062 -0.00157 -0.00095 -3.03849 D26 1.12086 -0.00004 0.00172 -0.00122 0.00050 1.12136 D27 -0.96192 -0.00003 0.00135 -0.00113 0.00021 -0.96172 D28 1.20318 0.00003 0.00317 -0.00132 0.00185 1.20503 D29 -0.92161 0.00000 0.00428 -0.00097 0.00330 -0.91831 D30 -3.00440 0.00001 0.00390 -0.00088 0.00301 -3.00139 D31 2.01030 0.00011 0.02847 0.01562 0.04409 2.05439 D32 -1.37763 0.00006 0.05657 0.01829 0.07488 -1.30275 D33 -2.12632 0.00016 0.03092 0.01566 0.04657 -2.07975 D34 0.76894 0.00011 0.05902 0.01834 0.07736 0.84629 D35 -0.05439 0.00011 0.03019 0.01497 0.04515 -0.00924 D36 2.84086 0.00006 0.05829 0.01765 0.07594 2.91680 D37 1.02949 0.00001 0.00174 -0.00056 0.00116 1.03064 D38 -3.11679 -0.00016 0.00342 -0.00051 0.00288 -3.11391 D39 -1.08807 0.00012 0.00274 -0.00082 0.00195 -1.08612 D40 3.13394 -0.00005 -0.00136 0.00156 0.00020 3.13414 D41 -1.04689 -0.00005 -0.00144 0.00140 -0.00004 -1.04693 D42 1.04357 -0.00006 -0.00147 0.00120 -0.00027 1.04330 D43 0.97133 0.00006 -0.00182 0.00108 -0.00074 0.97059 D44 3.07369 0.00006 -0.00191 0.00092 -0.00098 3.07271 D45 -1.11903 0.00005 -0.00194 0.00073 -0.00121 -1.12024 D46 -1.06710 -0.00001 -0.00260 0.00080 -0.00181 -1.06891 D47 1.03526 -0.00000 -0.00269 0.00064 -0.00205 1.03321 D48 3.12572 -0.00002 -0.00272 0.00044 -0.00228 3.12344 D49 -0.74623 0.00011 0.00423 0.00277 0.00700 -0.73923 D50 1.42603 0.00009 0.00473 0.00287 0.00760 1.43363 D51 -2.80127 0.00008 0.00423 0.00292 0.00715 -2.79412 D52 0.96417 0.00000 -0.00307 0.00069 -0.00240 0.96178 D53 3.07247 -0.00004 -0.00168 0.00057 -0.00112 3.07136 D54 -1.13429 0.00008 -0.00050 0.00080 0.00029 -1.13400 D55 3.04657 -0.00003 -0.00388 0.00037 -0.00353 3.04304 D56 -1.12832 -0.00007 -0.00250 0.00025 -0.00225 -1.13056 D57 0.94810 0.00005 -0.00131 0.00047 -0.00084 0.94726 D58 -1.11149 -0.00002 -0.00364 0.00073 -0.00293 -1.11442 D59 0.99680 -0.00007 -0.00225 0.00061 -0.00164 0.99516 D60 3.07322 0.00006 -0.00107 0.00083 -0.00023 3.07299 D61 -3.04990 -0.00001 0.00780 0.00142 0.00923 -3.04068 D62 1.11939 0.00004 0.00837 0.00199 0.01036 1.12975 D63 -0.98736 0.00004 0.00808 0.00125 0.00932 -0.97804 D64 2.98432 -0.00003 0.01083 0.00014 0.01098 2.99530 D65 -0.15896 -0.00004 0.01299 0.00093 0.01394 -0.14502 D66 0.09071 0.00003 -0.01742 -0.00256 -0.02000 0.07071 D67 -3.05258 0.00002 -0.01526 -0.00177 -0.01704 -3.06962 D68 -1.00473 0.00003 0.00086 0.00026 0.00114 -1.00359 D69 -3.12249 0.00005 -0.00030 -0.00020 -0.00051 -3.12299 D70 1.08900 0.00000 -0.00103 0.00060 -0.00043 1.08857 D71 -3.01045 -0.00018 0.00275 -0.00051 0.00226 -3.00819 D72 1.15498 -0.00016 0.00158 -0.00096 0.00062 1.15560 D73 -0.91672 -0.00021 0.00086 -0.00016 0.00069 -0.91602 D74 1.15310 0.00006 0.00185 0.00059 0.00245 1.15555 D75 -0.96466 0.00008 0.00068 0.00014 0.00081 -0.96385 D76 -3.03635 0.00003 -0.00004 0.00094 0.00088 -3.03547 D77 -1.20378 -0.00021 -0.05907 -0.00006 -0.05912 -1.26289 D78 1.90488 0.00000 -0.06208 -0.00096 -0.06302 1.84185 D79 0.87719 -0.00025 -0.05968 0.00053 -0.05918 0.81801 D80 -2.29734 -0.00004 -0.06269 -0.00037 -0.06309 -2.36043 D81 2.99917 -0.00055 -0.05978 -0.00025 -0.06002 2.93915 D82 -0.17536 -0.00034 -0.06279 -0.00115 -0.06392 -0.23928 D83 -1.47111 -0.00009 0.05842 -0.00080 0.05760 -1.41351 D84 2.68062 0.00004 0.05873 -0.00126 0.05745 2.73807 D85 0.49500 0.00043 0.05609 -0.00034 0.05577 0.55077 D86 3.04252 -0.00004 -0.00018 -0.00016 -0.00034 3.04217 D87 0.95971 -0.00002 -0.00027 -0.00008 -0.00035 0.95936 D88 -1.12716 -0.00003 -0.00081 -0.00023 -0.00105 -1.12820 D89 0.95902 -0.00003 -0.00017 0.00032 0.00015 0.95917 D90 -1.12379 -0.00000 -0.00026 0.00040 0.00015 -1.12364 D91 3.07253 -0.00002 -0.00080 0.00025 -0.00055 3.07198 D92 -1.14229 -0.00001 0.00021 0.00008 0.00029 -1.14200 D93 3.05809 0.00002 0.00012 0.00017 0.00029 3.05838 D94 0.97122 -0.00000 -0.00042 0.00001 -0.00041 0.97082 D95 -2.87235 -0.00002 -0.00324 0.00087 -0.00238 -2.87472 D96 -0.74565 0.00005 -0.00236 0.00066 -0.00170 -0.74736 D97 1.33409 0.00000 -0.00314 0.00104 -0.00209 1.33199 D98 2.36103 0.00003 0.01739 0.00454 0.02193 2.38296 D99 -1.88306 0.00002 0.01778 0.00464 0.02242 -1.86063 D100 0.23275 0.00004 0.01719 0.00459 0.02178 0.25453 D101 -0.77889 0.00004 0.01525 0.00375 0.01900 -0.75989 D102 1.26021 0.00003 0.01564 0.00385 0.01950 1.27970 D103 -2.90717 0.00005 0.01505 0.00381 0.01885 -2.88832 D104 3.09286 0.00029 -0.00085 0.00041 -0.00044 3.09242 D105 -0.01517 0.00008 0.00229 0.00132 0.00362 -0.01156 D106 -2.92556 0.00003 0.02268 -0.00036 0.02232 -2.90323 D107 -0.86050 -0.00001 0.02263 -0.00026 0.02237 -0.83814 D108 1.25968 -0.00001 0.02247 -0.00021 0.02226 1.28194 Item Value Threshold Converged? Maximum Force 0.000740 0.002500 YES RMS Force 0.000137 0.001667 YES Maximum Displacement 0.168684 0.010000 NO RMS Displacement 0.029665 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547260 0.000000 3 O 1.444828 2.471793 0.000000 4 C 1.537245 2.567164 2.354358 0.000000 5 C 2.539494 1.535182 2.876207 3.906077 0.000000 6 N 2.460126 1.452920 3.733634 3.085407 2.460149 7 C 2.428029 2.917806 1.424353 3.693163 2.511578 8 C 2.542135 3.909039 3.004824 1.535863 5.081046 9 O 2.434039 3.095356 2.647603 1.420640 4.354216 10 C 2.907528 2.521959 2.420082 4.247807 1.535301 11 O 3.759874 2.383693 4.153600 4.927078 1.421666 12 C 3.531974 2.485854 4.782901 3.690837 3.542452 13 C 3.681949 4.306086 2.313349 4.625118 3.918557 14 O 2.911837 3.498389 2.345968 4.285734 2.922228 15 C 3.901368 5.087570 4.340221 2.535555 6.402238 16 O 2.892908 4.180984 3.649394 2.390424 5.237805 17 C 4.767604 3.821863 6.110812 4.897690 4.670131 18 O 3.871721 2.844533 4.935177 3.759145 3.982059 19 O 4.198162 4.604335 2.843140 4.914865 4.315630 20 O 4.485429 5.293787 3.159026 5.384415 4.872790 21 O 4.898250 6.226732 5.222840 3.744921 7.434983 22 H 1.095176 2.179068 2.077645 2.164675 2.869899 23 H 2.169290 1.094034 2.804115 2.703447 2.159010 24 H 2.149483 2.674041 3.295864 1.094383 4.168084 25 H 2.824432 2.156375 3.275320 4.291111 1.102447 26 H 2.870573 2.119237 4.144922 3.665424 2.690130 27 H 2.774255 4.272872 2.682415 2.164105 5.216846 28 H 2.431546 3.192304 2.089944 1.926696 4.176841 29 H 3.903327 3.477510 3.360952 5.304381 2.174883 30 H 3.285427 2.788885 2.690340 4.354217 2.156267 31 H 4.473117 3.229558 4.706842 5.754125 1.950553 32 H 3.441426 4.297422 2.674623 4.620001 3.868870 33 H 4.171672 5.118582 4.899101 2.732517 6.549303 34 H 4.235591 5.347906 4.428459 2.825658 6.647673 35 H 3.827462 5.150037 4.436824 3.203144 6.190491 36 H 5.335781 4.552082 6.700469 5.158189 5.583057 37 H 5.500453 4.336615 6.756455 5.777654 4.921209 38 H 4.785872 4.022364 6.174917 5.041955 4.755277 39 H 5.060408 5.564281 3.654507 5.673028 5.274222 40 H 5.721876 6.968860 6.103536 4.457675 8.248875 6 7 8 9 10 6 N 0.000000 7 C 4.221692 0.000000 8 C 4.322070 4.321195 0.000000 9 O 3.871740 3.986191 2.436478 0.000000 10 C 3.807404 1.528288 5.262959 4.406818 0.000000 11 O 2.866146 3.774713 6.255479 5.191940 2.443698 12 C 1.374045 5.398926 4.994162 4.214189 4.855519 13 C 5.679754 1.542904 5.017792 4.592496 2.587835 14 O 4.497257 1.394435 4.637702 4.938379 2.373993 15 C 5.347266 5.720932 1.524874 2.909005 6.603760 16 O 4.257897 4.723203 1.423553 3.649845 5.652443 17 C 2.443491 6.662373 5.996575 5.582015 6.114378 18 O 2.282852 5.660193 5.173416 3.861138 5.065168 19 O 6.052373 2.413642 5.492037 4.488175 2.913781 20 O 6.589132 2.418685 5.475159 5.473476 3.607540 21 O 6.451536 6.502779 2.358466 4.245679 7.572877 22 H 2.657907 2.734802 2.642024 3.356832 3.374210 23 H 2.050202 3.378468 4.203712 2.718453 2.826443 24 H 2.663914 4.522638 2.147170 2.028142 4.837138 25 H 2.661527 2.766467 5.250593 5.015668 2.157182 26 H 1.011027 4.457501 4.666965 4.658412 4.113231 27 H 4.963677 3.913994 1.102834 2.724501 5.084692 28 H 4.258479 3.355071 2.747963 0.973189 3.899385 29 H 4.619029 2.156733 6.239959 5.493365 1.096656 30 H 4.147110 2.154493 5.493431 4.160603 1.093409 31 H 3.704329 4.049596 7.008715 6.039610 2.638196 32 H 5.299082 1.916746 4.677648 5.249309 3.182612 33 H 5.102783 6.279479 2.155428 3.177898 6.976048 34 H 5.790778 5.833734 2.167019 2.633785 6.682537 35 H 5.201505 5.503148 1.919300 4.321512 6.536907 36 H 3.242301 7.414811 6.165255 5.764198 6.960633 37 H 3.064575 7.151437 6.969206 6.349681 6.391607 38 H 2.570430 6.658337 5.952456 5.957764 6.236262 39 H 7.008741 3.245693 6.088995 5.177807 3.839982 40 H 7.097884 7.417280 3.200877 4.842215 8.437418 11 12 13 14 15 11 O 0.000000 12 C 3.512051 0.000000 13 C 5.017489 6.775895 0.000000 14 O 4.244326 5.822310 2.383490 0.000000 15 C 7.459577 5.707586 6.267992 6.139682 0.000000 16 O 6.443102 5.041351 5.627460 4.634627 2.409385 17 C 4.502035 1.522969 8.111196 6.870486 6.613423 18 O 3.827374 1.222073 6.877084 6.338428 5.692321 19 O 5.167403 6.958511 1.342000 3.576010 6.555390 20 O 6.033507 7.761020 1.211404 2.662728 6.715270 21 O 8.594413 6.914028 6.931279 6.707822 1.433497 22 H 4.165460 3.881044 4.053332 2.657381 4.105725 23 H 2.567361 2.513517 4.534276 4.264138 5.166431 24 H 4.990549 2.964799 5.599888 5.023590 2.766818 25 H 2.080466 3.906166 4.243077 2.611187 6.660325 26 H 3.153632 2.055472 5.982739 4.417858 5.780546 27 H 6.485748 5.776338 4.321052 4.246534 2.144120 28 H 5.097901 4.790856 3.736164 4.434880 3.427859 29 H 2.753211 5.681676 2.883784 2.591294 7.624100 30 H 2.652799 4.963848 2.777631 3.312961 6.683611 31 H 0.970040 4.398576 5.192362 4.362820 8.280828 32 H 5.202089 6.616770 2.312394 0.975979 6.136998 33 H 7.474904 5.237724 7.003263 6.689951 1.100412 34 H 7.646133 6.072008 6.184889 6.462201 1.096301 35 H 7.412555 5.922023 6.264152 5.350182 2.394474 36 H 5.458647 2.140772 8.812425 7.685286 6.534761 37 H 4.436894 2.143226 8.598992 7.378860 7.630087 38 H 4.765664 2.205050 8.160611 6.643660 6.667845 39 H 6.112862 7.910619 1.875538 4.253008 7.064445 40 H 9.350466 7.417106 7.837853 7.658514 1.965992 16 17 18 19 20 16 O 0.000000 17 C 5.756541 0.000000 18 O 5.525726 2.406056 0.000000 19 O 6.347297 8.396153 6.828167 0.000000 20 O 5.956240 9.031555 7.947597 2.257330 0.000000 21 O 2.699208 7.691846 7.022198 7.364678 7.150905 22 H 2.435585 4.855371 4.492325 4.841071 4.633080 23 H 4.762680 4.012570 2.366339 4.510404 5.638209 24 H 2.611311 4.028366 3.077162 5.866992 6.397106 25 H 5.119516 4.772477 4.610145 4.917718 4.991321 26 H 4.297119 2.543092 3.163254 6.537896 6.773694 27 H 2.081782 6.877451 5.922421 4.839506 4.631730 28 H 3.984406 6.221731 4.478103 3.557303 4.625359 29 H 6.528817 6.829924 5.957930 3.273952 3.702970 30 H 6.114585 6.338930 4.906336 2.567804 3.941057 31 H 7.133664 5.247738 4.766554 5.391670 6.125029 32 H 4.677450 7.667438 7.104962 3.637036 2.150917 33 H 2.695894 5.984515 5.212643 7.261506 7.549721 34 H 3.360073 7.119010 5.847319 6.261291 6.683322 35 H 0.973383 6.549549 6.381242 7.001884 6.460082 36 H 5.965722 1.092815 2.637083 9.039549 9.736957 37 H 6.769336 1.095620 2.811368 8.823568 9.561793 38 H 5.459783 1.094956 3.303615 8.614075 8.976281 39 H 6.983504 9.354859 7.748743 0.976963 2.307725 40 H 3.508660 8.112269 7.460289 8.201014 8.076530 21 22 23 24 25 21 O 0.000000 22 H 4.856458 0.000000 23 H 6.442895 3.068542 0.000000 24 H 4.015769 2.597449 2.776545 0.000000 25 H 7.546027 2.717111 3.057019 4.516261 0.000000 26 H 6.729903 2.672404 2.950666 3.270906 2.463558 27 H 2.626991 2.891039 4.567499 3.057458 5.389582 28 H 4.611668 3.391086 2.851459 2.796360 4.870298 29 H 8.525050 4.197835 3.827679 5.885016 2.474894 30 H 7.762070 4.013565 2.652242 4.946281 3.058017 31 H 9.360720 4.765205 3.489759 5.880664 2.296285 32 H 6.528135 3.126729 5.016187 5.458580 3.571449 33 H 2.094780 4.368992 5.158354 2.509411 6.809616 34 H 2.102892 4.668798 5.225115 3.193769 7.058003 35 H 2.142635 3.358089 5.699773 3.407049 6.038825 36 H 7.603688 5.467861 4.607154 4.160175 5.747358 37 H 8.745604 5.633643 4.445960 4.975271 5.049435 38 H 7.596876 4.623113 4.478181 4.218129 4.605715 39 H 7.767967 5.657564 5.455652 6.669314 5.830452 40 H 0.968104 5.716472 7.114380 4.578959 8.388938 26 27 28 29 30 26 H 0.000000 27 H 5.292228 0.000000 28 H 4.998717 2.648247 0.000000 29 H 4.774744 5.994120 4.943729 0.000000 30 H 4.666813 5.313460 3.599647 1.777058 0.000000 31 H 3.813536 7.155168 5.855090 2.539537 2.955616 32 H 5.217855 4.097704 4.677643 3.354648 4.003275 33 H 5.545483 3.055670 3.922020 8.022745 7.045417 34 H 6.361665 2.453331 3.073105 7.721806 6.594267 35 H 5.205993 2.392023 4.647970 7.390435 6.994307 36 H 3.447997 7.135551 6.521982 7.749427 7.104592 37 H 3.133128 7.797708 6.925439 6.995746 6.573081 38 H 2.243823 6.825410 6.558738 6.888943 6.637226 39 H 7.484137 5.319496 4.213148 4.068640 3.499812 40 H 7.401919 3.550330 5.295804 9.414702 8.576247 31 32 33 34 35 31 H 0.000000 32 H 5.316646 0.000000 33 H 8.347407 6.811891 0.000000 34 H 8.478886 6.446980 1.785469 0.000000 35 H 8.091079 5.253769 2.750082 3.412828 0.000000 36 H 6.252326 8.429243 5.761022 7.025090 6.667864 37 H 5.078594 8.240376 7.023202 8.077882 7.591116 38 H 5.418169 7.406254 6.075681 7.313763 6.212138 39 H 6.287023 4.130883 7.852217 6.695380 7.553967 40 H 10.151722 7.494519 2.274300 2.438615 2.908581 36 37 38 39 40 36 H 0.000000 37 H 1.765587 0.000000 38 H 1.783549 1.779056 0.000000 39 H 9.977302 9.795023 9.567167 0.000000 40 H 7.899907 9.178418 8.051982 8.587404 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128910 0.110837 -0.294595 2 6 0 0.382988 -1.376287 0.048801 3 8 0 -1.182775 0.534228 0.138703 4 6 0 1.092825 1.060364 0.435056 5 6 0 -0.780375 -2.256452 -0.429407 6 7 0 1.637884 -1.817113 -0.535909 7 6 0 -2.273172 -0.238038 -0.354675 8 6 0 1.100106 2.458278 -0.201070 9 8 0 0.774705 1.133458 1.817689 10 6 0 -2.118401 -1.696744 0.074145 11 8 0 -0.549271 -3.570072 0.062658 12 6 0 2.703068 -2.253356 0.214475 13 6 0 -3.493061 0.488828 0.248725 14 8 0 -2.377967 -0.193005 -1.744437 15 6 0 2.046847 3.407870 0.525014 16 8 0 1.514765 2.315111 -1.555347 17 6 0 3.848220 -2.857500 -0.587441 18 8 0 2.738165 -2.168862 1.433118 19 8 0 -3.627830 0.296748 1.570052 20 8 0 -4.222463 1.192591 -0.414745 21 8 0 2.054320 4.614563 -0.248776 22 1 0 0.213722 0.263993 -1.375687 23 1 0 0.493786 -1.482069 1.132058 24 1 0 2.103407 0.646267 0.364915 25 1 0 -0.791019 -2.255693 -1.531802 26 1 0 1.657018 -1.979598 -1.533610 27 1 0 0.082639 2.881165 -0.154484 28 1 0 -0.196030 1.186777 1.861601 29 1 0 -2.952661 -2.284749 -0.326995 30 1 0 -2.143716 -1.759301 1.165469 31 1 0 -1.230178 -4.150778 -0.311674 32 1 0 -2.834120 0.641803 -1.962510 33 1 0 3.051759 2.961102 0.563187 34 1 0 1.700772 3.584508 1.550152 35 1 0 1.743942 3.216496 -1.842501 36 1 0 4.793137 -2.478500 -0.190280 37 1 0 3.842411 -3.944012 -0.446583 38 1 0 3.796511 -2.643909 -1.660117 39 1 0 -4.394055 0.830147 1.857872 40 1 0 2.796574 5.161267 0.046857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2954529 0.2668975 0.1645480 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1945.4768223602 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34986114 A.U. after 12 cycles Convg = 0.5703D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000456177 RMS 0.000088887 Step number 28 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 2.49D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00074 0.00242 0.00255 0.00446 0.00485 Eigenvalues --- 0.00521 0.00536 0.00743 0.01065 0.01179 Eigenvalues --- 0.01341 0.01416 0.01432 0.01540 0.02226 Eigenvalues --- 0.02269 0.02579 0.02740 0.03001 0.03480 Eigenvalues --- 0.04150 0.04294 0.04309 0.04381 0.04634 Eigenvalues --- 0.04771 0.04833 0.05094 0.05151 0.05182 Eigenvalues --- 0.05685 0.05831 0.05856 0.06179 0.06199 Eigenvalues --- 0.06964 0.07232 0.07387 0.07414 0.07751 Eigenvalues --- 0.07842 0.08056 0.08395 0.09133 0.11110 Eigenvalues --- 0.11458 0.12130 0.13473 0.14575 0.15235 Eigenvalues --- 0.15352 0.15842 0.15865 0.15995 0.16008 Eigenvalues --- 0.16023 0.16093 0.16131 0.16305 0.16601 Eigenvalues --- 0.17082 0.17635 0.17889 0.18302 0.19268 Eigenvalues --- 0.19731 0.20395 0.21258 0.21891 0.23616 Eigenvalues --- 0.24659 0.24921 0.25183 0.26092 0.26556 Eigenvalues --- 0.27078 0.27263 0.27506 0.28179 0.29969 Eigenvalues --- 0.31011 0.34082 0.34249 0.34316 0.34394 Eigenvalues --- 0.34399 0.34438 0.34531 0.34540 0.34572 Eigenvalues --- 0.34582 0.34676 0.34691 0.35755 0.37193 Eigenvalues --- 0.37991 0.39109 0.40532 0.41339 0.41419 Eigenvalues --- 0.41649 0.42106 0.45107 0.51294 0.51334 Eigenvalues --- 0.51397 0.51500 0.52183 0.61458 0.65115 Eigenvalues --- 0.72366 0.82460 0.93984 1.012661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.342 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.30300 0.24822 -0.11839 -0.27178 -0.16105 Cosine: 0.824 > 0.500 Length: 1.249 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01637970 RMS(Int)= 0.00024288 Iteration 2 RMS(Cart)= 0.00027926 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92390 -0.00005 0.00014 -0.00022 -0.00007 2.92383 R2 2.73033 -0.00006 -0.00051 -0.00015 -0.00066 2.72967 R3 2.90497 0.00008 0.00008 -0.00010 -0.00003 2.90495 R4 2.06958 -0.00000 0.00012 0.00005 0.00017 2.06976 R5 2.90107 0.00001 0.00018 0.00046 0.00064 2.90172 R6 2.74562 0.00004 -0.00075 -0.00010 -0.00085 2.74477 R7 2.06743 0.00001 -0.00005 -0.00000 -0.00005 2.06737 R8 2.69164 -0.00025 -0.00028 0.00004 -0.00024 2.69140 R9 2.90236 0.00002 -0.00013 0.00005 -0.00008 2.90228 R10 2.68462 -0.00001 -0.00006 -0.00010 -0.00016 2.68446 R11 2.06808 -0.00001 0.00011 0.00008 0.00019 2.06828 R12 2.90130 -0.00006 0.00018 -0.00014 0.00005 2.90134 R13 2.68656 0.00006 -0.00023 0.00002 -0.00021 2.68635 R14 2.08332 -0.00002 -0.00007 -0.00007 -0.00014 2.08319 R15 2.59657 0.00005 0.00009 0.00026 0.00035 2.59692 R16 1.91056 -0.00003 0.00005 0.00002 0.00007 1.91064 R17 2.88805 0.00032 0.00058 0.00054 0.00111 2.88916 R18 2.91567 0.00024 -0.00030 0.00063 0.00033 2.91600 R19 2.63510 0.00041 -0.00030 0.00044 0.00014 2.63524 R20 2.88159 -0.00002 0.00001 -0.00010 -0.00009 2.88150 R21 2.69012 0.00004 0.00002 0.00016 0.00018 2.69030 R22 2.08405 -0.00002 0.00001 -0.00009 -0.00008 2.08397 R23 1.83906 0.00005 0.00004 0.00004 0.00008 1.83914 R24 2.07238 -0.00000 -0.00011 0.00010 -0.00001 2.07236 R25 2.06624 0.00005 0.00007 -0.00010 -0.00003 2.06622 R26 1.83311 -0.00000 -0.00003 -0.00001 -0.00004 1.83307 R27 2.87799 -0.00016 0.00000 -0.00027 -0.00027 2.87773 R28 2.30938 -0.00006 -0.00015 -0.00010 -0.00025 2.30913 R29 2.53601 -0.00036 -0.00033 -0.00039 -0.00072 2.53529 R30 2.28922 0.00010 0.00015 0.00021 0.00036 2.28958 R31 1.84433 -0.00003 0.00007 0.00008 0.00015 1.84448 R32 2.70892 0.00002 0.00014 0.00002 0.00016 2.70908 R33 2.07948 0.00001 -0.00007 0.00002 -0.00004 2.07944 R34 2.07171 -0.00001 -0.00003 0.00002 -0.00001 2.07170 R35 1.83943 0.00002 0.00003 0.00001 0.00004 1.83947 R36 2.06512 0.00001 -0.00005 -0.00002 -0.00007 2.06505 R37 2.07042 0.00002 0.00005 0.00005 0.00010 2.07052 R38 2.06917 -0.00002 0.00001 0.00002 0.00003 2.06919 R39 1.84619 -0.00024 -0.00000 -0.00021 -0.00022 1.84598 R40 1.82945 0.00001 -0.00003 0.00002 -0.00001 1.82944 A1 1.94354 0.00002 0.00028 0.00001 0.00030 1.94384 A2 1.96640 0.00001 -0.00012 0.00027 0.00015 1.96655 A3 1.91854 0.00002 0.00022 0.00045 0.00067 1.91921 A4 1.81925 -0.00002 0.00046 -0.00044 0.00002 1.81927 A5 1.90219 -0.00003 -0.00037 -0.00032 -0.00069 1.90150 A6 1.91092 -0.00000 -0.00049 -0.00005 -0.00053 1.91039 A7 1.93636 -0.00001 -0.00003 -0.00015 -0.00018 1.93618 A8 1.92211 -0.00000 -0.00025 -0.00014 -0.00040 1.92171 A9 1.90637 0.00003 0.00042 0.00055 0.00097 1.90734 A10 1.93393 -0.00001 0.00138 0.00029 0.00167 1.93560 A11 1.90683 -0.00003 -0.00035 -0.00045 -0.00080 1.90602 A12 1.85633 0.00002 -0.00122 -0.00009 -0.00130 1.85502 A13 2.01776 0.00011 -0.00010 -0.00026 -0.00036 2.01740 A14 1.94828 0.00001 -0.00007 0.00014 0.00007 1.94835 A15 1.93191 -0.00004 0.00018 -0.00037 -0.00019 1.93172 A16 1.89113 0.00002 -0.00040 0.00006 -0.00034 1.89079 A17 1.93621 0.00002 0.00039 -0.00020 0.00019 1.93640 A18 1.88965 -0.00001 -0.00049 0.00005 -0.00045 1.88920 A19 1.86359 0.00001 0.00037 0.00035 0.00072 1.86431 A20 1.92757 -0.00002 -0.00034 -0.00034 -0.00068 1.92689 A21 1.87418 0.00001 0.00007 0.00000 0.00007 1.87426 A22 1.89484 -0.00001 0.00015 -0.00014 0.00001 1.89485 A23 1.94443 0.00002 -0.00024 0.00007 -0.00017 1.94426 A24 1.89579 0.00002 0.00019 0.00058 0.00077 1.89656 A25 1.92656 -0.00002 0.00017 -0.00019 -0.00002 1.92654 A26 2.14851 -0.00001 0.00031 0.00009 0.00031 2.14883 A27 2.05132 -0.00002 0.00098 -0.00008 0.00081 2.05213 A28 2.06374 0.00001 0.00089 -0.00001 0.00079 2.06453 A29 1.92067 -0.00008 -0.00009 -0.00021 -0.00031 1.92037 A30 1.78685 0.00024 0.00113 0.00040 0.00154 1.78839 A31 1.96627 -0.00011 -0.00023 -0.00041 -0.00064 1.96563 A32 2.00423 -0.00009 -0.00122 0.00078 -0.00044 2.00379 A33 1.89450 0.00008 0.00042 -0.00059 -0.00017 1.89433 A34 1.89140 -0.00005 -0.00004 0.00009 0.00005 1.89145 A35 1.95253 0.00000 0.00048 -0.00005 0.00044 1.95297 A36 1.87955 0.00001 -0.00037 0.00015 -0.00022 1.87933 A37 1.90408 0.00000 0.00010 -0.00005 0.00005 1.90413 A38 1.91216 -0.00000 -0.00016 -0.00005 -0.00021 1.91195 A39 1.89010 0.00000 -0.00010 0.00005 -0.00005 1.89004 A40 1.92569 -0.00001 0.00006 -0.00006 -0.00001 1.92568 A41 1.84429 -0.00002 0.00009 -0.00010 -0.00001 1.84428 A42 1.92217 0.00001 0.00020 -0.00013 0.00007 1.92225 A43 1.92575 -0.00001 0.00013 0.00019 0.00032 1.92606 A44 1.90358 -0.00001 -0.00017 -0.00019 -0.00036 1.90322 A45 1.90932 -0.00002 -0.00046 -0.00007 -0.00053 1.90878 A46 1.90956 0.00002 -0.00017 0.00037 0.00020 1.90976 A47 1.89315 0.00000 0.00048 -0.00017 0.00031 1.89346 A48 1.88123 0.00000 0.00008 -0.00009 -0.00001 1.88122 A49 2.00567 -0.00003 -0.00031 -0.00029 -0.00060 2.00506 A50 2.14706 0.00003 0.00032 0.00030 0.00063 2.14768 A51 2.13046 -0.00000 -0.00001 -0.00001 -0.00002 2.13044 A52 1.97907 0.00046 0.00139 0.00042 0.00181 1.98088 A53 2.13596 -0.00011 -0.00132 0.00046 -0.00086 2.13510 A54 2.16752 -0.00034 0.00001 -0.00080 -0.00079 2.16672 A55 1.86026 0.00042 -0.00078 0.00211 0.00133 1.86159 A56 1.84462 0.00004 -0.00007 0.00024 0.00017 1.84479 A57 1.90781 -0.00001 0.00010 -0.00009 0.00000 1.90781 A58 1.92794 -0.00001 0.00015 -0.00010 0.00005 1.92799 A59 1.93449 -0.00003 0.00005 -0.00015 -0.00010 1.93439 A60 1.95063 0.00000 -0.00031 0.00017 -0.00015 1.95049 A61 1.89785 0.00000 0.00009 -0.00006 0.00003 1.89788 A62 1.82978 0.00002 -0.00032 0.00022 -0.00011 1.82967 A63 1.89781 0.00001 0.00001 0.00015 0.00016 1.89798 A64 1.89833 0.00002 0.00011 -0.00006 0.00005 1.89838 A65 1.98553 -0.00004 -0.00022 -0.00017 -0.00039 1.98514 A66 1.87736 -0.00001 0.00013 0.00004 0.00017 1.87753 A67 1.90627 0.00001 0.00018 0.00013 0.00031 1.90658 A68 1.89562 0.00001 -0.00019 -0.00008 -0.00028 1.89535 A69 1.86574 -0.00005 0.00003 0.00009 0.00012 1.86586 A70 1.89075 0.00003 -0.00007 0.00011 0.00004 1.89079 D1 0.87621 -0.00001 0.00024 0.00062 0.00086 0.87707 D2 3.02384 -0.00003 0.00180 0.00078 0.00258 3.02641 D3 -1.22678 0.00001 0.00042 0.00091 0.00134 -1.22544 D4 2.91314 -0.00003 0.00093 0.00025 0.00118 2.91432 D5 -1.22242 -0.00005 0.00249 0.00041 0.00290 -1.21952 D6 0.81015 -0.00001 0.00111 0.00054 0.00166 0.81181 D7 -1.23365 -0.00001 0.00038 0.00070 0.00108 -1.23256 D8 0.91398 -0.00003 0.00193 0.00087 0.00280 0.91678 D9 2.94655 0.00001 0.00056 0.00100 0.00156 2.94811 D10 -0.96831 -0.00004 -0.00024 -0.00058 -0.00081 -0.96912 D11 -3.09310 -0.00004 -0.00053 -0.00064 -0.00117 -3.09427 D12 1.15110 -0.00002 -0.00003 -0.00022 -0.00025 1.15086 D13 2.85958 0.00002 -0.00102 0.00357 0.00255 2.86213 D14 -1.25764 0.00002 -0.00043 0.00313 0.00270 -1.25494 D15 0.78032 0.00002 -0.00011 0.00338 0.00327 0.78359 D16 -1.31401 0.00003 -0.00045 0.00345 0.00300 -1.31101 D17 0.85195 0.00002 0.00014 0.00302 0.00316 0.85511 D18 2.88992 0.00003 0.00046 0.00326 0.00372 2.89364 D19 0.71890 -0.00002 -0.00086 0.00283 0.00197 0.72087 D20 2.88487 -0.00002 -0.00028 0.00240 0.00212 2.88699 D21 -1.36035 -0.00002 0.00004 0.00265 0.00269 -1.35767 D22 -0.89770 -0.00003 0.00015 -0.00051 -0.00037 -0.89806 D23 -3.02104 -0.00004 0.00060 -0.00040 0.00020 -3.02083 D24 1.17907 -0.00002 0.00028 -0.00009 0.00018 1.17926 D25 -3.03849 -0.00001 -0.00047 -0.00043 -0.00090 -3.03939 D26 1.12136 -0.00003 -0.00002 -0.00031 -0.00033 1.12103 D27 -0.96172 -0.00000 -0.00034 -0.00001 -0.00035 -0.96207 D28 1.20503 -0.00001 0.00042 -0.00022 0.00020 1.20523 D29 -0.91831 -0.00003 0.00087 -0.00010 0.00077 -0.91754 D30 -3.00139 -0.00000 0.00055 0.00020 0.00075 -3.00064 D31 2.05439 0.00016 0.01600 0.01538 0.03138 2.08577 D32 -1.30275 0.00002 0.02678 0.01535 0.04213 -1.26062 D33 -2.07975 0.00014 0.01673 0.01529 0.03202 -2.04773 D34 0.84629 0.00000 0.02751 0.01526 0.04278 0.88907 D35 -0.00924 0.00011 0.01634 0.01485 0.03119 0.02195 D36 2.91680 -0.00003 0.02712 0.01482 0.04194 2.95874 D37 1.03064 -0.00006 -0.00004 0.00038 0.00033 1.03098 D38 -3.11391 -0.00006 -0.00088 0.00142 0.00055 -3.11337 D39 -1.08612 -0.00003 -0.00036 0.00157 0.00120 -1.08492 D40 3.13414 -0.00002 -0.00039 -0.00576 -0.00616 3.12798 D41 -1.04693 -0.00002 -0.00054 -0.00575 -0.00629 -1.05322 D42 1.04330 -0.00003 -0.00063 -0.00576 -0.00640 1.03691 D43 0.97059 0.00001 -0.00086 -0.00523 -0.00609 0.96450 D44 3.07271 0.00002 -0.00101 -0.00522 -0.00623 3.06648 D45 -1.12024 0.00001 -0.00110 -0.00524 -0.00634 -1.12658 D46 -1.06891 -0.00000 -0.00124 -0.00557 -0.00681 -1.07572 D47 1.03321 -0.00000 -0.00139 -0.00555 -0.00695 1.02626 D48 3.12344 -0.00001 -0.00148 -0.00557 -0.00705 3.11639 D49 -0.73923 0.00005 0.00168 0.00255 0.00423 -0.73500 D50 1.43363 0.00004 0.00200 0.00232 0.00432 1.43795 D51 -2.79412 0.00004 0.00185 0.00247 0.00432 -2.78980 D52 0.96178 -0.00001 -0.00010 0.00045 0.00034 0.96212 D53 3.07136 -0.00003 -0.00047 0.00040 -0.00008 3.07128 D54 -1.13400 -0.00004 0.00009 0.00018 0.00027 -1.13373 D55 3.04304 -0.00000 -0.00040 0.00027 -0.00012 3.04292 D56 -1.13056 -0.00002 -0.00076 0.00023 -0.00054 -1.13110 D57 0.94726 -0.00003 -0.00020 0.00001 -0.00019 0.94707 D58 -1.11442 0.00000 -0.00021 0.00046 0.00026 -1.11416 D59 0.99516 -0.00002 -0.00057 0.00041 -0.00016 0.99500 D60 3.07299 -0.00003 -0.00001 0.00020 0.00019 3.07318 D61 -3.04068 0.00002 0.00259 0.00197 0.00455 -3.03612 D62 1.12975 0.00003 0.00310 0.00234 0.00544 1.13519 D63 -0.97804 -0.00000 0.00290 0.00169 0.00460 -0.97344 D64 2.99530 -0.00007 0.00357 0.00012 0.00369 2.99899 D65 -0.14502 -0.00007 0.00500 -0.00073 0.00428 -0.14074 D66 0.07071 0.00008 -0.00729 0.00016 -0.00714 0.06357 D67 -3.06962 0.00007 -0.00586 -0.00069 -0.00655 -3.07617 D68 -1.00359 0.00006 -0.00006 -0.00052 -0.00057 -1.00416 D69 -3.12299 0.00008 -0.00004 -0.00062 -0.00066 -3.12366 D70 1.08857 0.00007 -0.00025 -0.00060 -0.00085 1.08773 D71 -3.00819 -0.00014 -0.00068 -0.00136 -0.00204 -3.01022 D72 1.15560 -0.00012 -0.00066 -0.00147 -0.00213 1.15347 D73 -0.91602 -0.00013 -0.00087 -0.00144 -0.00231 -0.91834 D74 1.15555 -0.00007 -0.00012 -0.00156 -0.00168 1.15387 D75 -0.96385 -0.00005 -0.00011 -0.00166 -0.00177 -0.96563 D76 -3.03547 -0.00006 -0.00032 -0.00164 -0.00195 -3.03743 D77 -1.26289 -0.00022 -0.01646 0.00049 -0.01596 -1.27886 D78 1.84185 0.00006 -0.01399 0.00270 -0.01129 1.83056 D79 0.81801 -0.00020 -0.01645 0.00089 -0.01556 0.80246 D80 -2.36043 0.00008 -0.01397 0.00310 -0.01088 -2.37131 D81 2.93915 -0.00020 -0.01676 0.00072 -0.01603 2.92312 D82 -0.23928 0.00008 -0.01429 0.00293 -0.01136 -0.25065 D83 -1.41351 -0.00014 0.00442 0.00095 0.00537 -1.40815 D84 2.73807 -0.00003 0.00439 0.00190 0.00629 2.74437 D85 0.55077 0.00006 0.00565 0.00127 0.00692 0.55768 D86 3.04217 -0.00002 0.00121 -0.00311 -0.00189 3.04028 D87 0.95936 -0.00001 0.00115 -0.00302 -0.00187 0.95749 D88 -1.12820 0.00000 0.00088 -0.00282 -0.00194 -1.13014 D89 0.95917 -0.00003 0.00148 -0.00324 -0.00176 0.95741 D90 -1.12364 -0.00002 0.00141 -0.00315 -0.00173 -1.12538 D91 3.07198 -0.00001 0.00115 -0.00295 -0.00180 3.07018 D92 -1.14200 -0.00002 0.00157 -0.00316 -0.00159 -1.14359 D93 3.05838 -0.00000 0.00150 -0.00307 -0.00157 3.05681 D94 0.97082 0.00001 0.00124 -0.00287 -0.00164 0.96918 D95 -2.87472 0.00002 -0.00216 0.00060 -0.00155 -2.87627 D96 -0.74736 0.00003 -0.00190 0.00062 -0.00128 -0.74864 D97 1.33199 0.00002 -0.00209 0.00061 -0.00148 1.33051 D98 2.38296 0.00002 0.00747 0.00302 0.01049 2.39345 D99 -1.86063 0.00002 0.00769 0.00312 0.01081 -1.84982 D100 0.25453 0.00002 0.00738 0.00286 0.01024 0.26476 D101 -0.75989 0.00003 0.00605 0.00386 0.00991 -0.74998 D102 1.27970 0.00003 0.00628 0.00395 0.01023 1.28993 D103 -2.88832 0.00003 0.00596 0.00369 0.00965 -2.87867 D104 3.09242 0.00023 0.00364 0.00268 0.00632 3.09874 D105 -0.01156 -0.00006 0.00116 0.00039 0.00155 -0.01001 D106 -2.90323 -0.00005 0.01017 -0.00360 0.00657 -2.89667 D107 -0.83814 -0.00005 0.01027 -0.00365 0.00662 -0.83152 D108 1.28194 -0.00007 0.01020 -0.00372 0.00648 1.28842 Item Value Threshold Converged? Maximum Force 0.000456 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.109976 0.010000 NO RMS Displacement 0.016378 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547222 0.000000 3 O 1.444478 2.471728 0.000000 4 C 1.537232 2.567251 2.354092 0.000000 5 C 2.539587 1.535523 2.876752 3.906468 0.000000 6 N 2.459390 1.452469 3.732950 3.083155 2.461478 7 C 2.427348 2.917789 1.424227 3.692701 2.512142 8 C 2.542152 3.909452 3.002756 1.535822 5.081194 9 O 2.433795 3.093658 2.648880 1.420553 4.353904 10 C 2.907010 2.521667 2.420213 4.247770 1.535325 11 O 3.759897 2.383949 4.153839 4.927541 1.421555 12 C 3.544606 2.485828 4.791244 3.713779 3.530870 13 C 3.682655 4.306918 2.314824 4.626645 3.919112 14 O 2.909925 3.497201 2.345424 4.283731 2.921684 15 C 3.901530 5.088874 4.336125 2.535853 6.402837 16 O 2.896405 4.184479 3.651874 2.390274 5.242046 17 C 4.772224 3.821427 6.113759 4.907490 4.663875 18 O 3.897707 2.845142 4.953938 3.809550 3.960049 19 O 4.208960 4.610771 2.855365 4.931603 4.314961 20 O 4.481268 5.292469 3.155311 5.378764 4.874379 21 O 4.898589 6.227987 5.219530 3.745159 7.435590 22 H 1.095267 2.179595 2.076911 2.164339 2.869976 23 H 2.169948 1.094006 2.804306 2.705136 2.158699 24 H 2.149296 2.675169 3.295907 1.094484 4.169086 25 H 2.824581 2.156625 3.276165 4.291129 1.102374 26 H 2.851952 2.119354 4.132920 3.637231 2.708055 27 H 2.771354 4.270352 2.677516 2.164075 5.213300 28 H 2.429660 3.186707 2.090359 1.926646 4.172594 29 H 3.902803 3.477543 3.360815 5.304237 2.175127 30 H 3.284587 2.787962 2.690254 4.354061 2.156010 31 H 4.473116 3.229619 4.708323 5.754657 1.950432 32 H 3.436586 4.294573 2.672585 4.614427 3.868258 33 H 4.173222 5.121557 4.896229 2.732097 6.552158 34 H 4.234582 5.348317 4.422062 2.826993 6.646588 35 H 3.830069 5.153337 4.437349 3.203178 6.194067 36 H 5.351632 4.553357 6.712246 5.181259 5.576712 37 H 5.500071 4.333621 6.754999 5.791083 4.903554 38 H 4.779279 4.022196 6.169988 5.027642 4.762744 39 H 5.071241 5.570658 3.666195 5.690814 5.273243 40 H 5.721541 6.969384 6.100216 4.457114 8.248953 6 7 8 9 10 6 N 0.000000 7 C 4.221972 0.000000 8 C 4.321895 4.318827 0.000000 9 O 3.866564 3.987354 2.436531 0.000000 10 C 3.807798 1.528877 5.261650 4.407181 0.000000 11 O 2.867742 3.775113 6.255852 5.190912 2.443484 12 C 1.374232 5.399595 5.022021 4.229800 4.846795 13 C 5.680507 1.543079 5.016499 4.596865 2.588112 14 O 4.496836 1.394509 4.634465 4.938395 2.374396 15 C 5.349387 5.716665 1.524824 2.906364 6.601231 16 O 4.260415 4.725991 1.423648 3.649568 5.655935 17 C 2.443055 6.661445 6.010910 5.587627 6.109342 18 O 2.283290 5.662512 5.230751 3.903922 5.047829 19 O 6.058509 2.414906 5.507307 4.509637 2.908955 20 O 6.587603 2.418440 5.464715 5.471262 3.610654 21 O 6.453520 6.498907 2.358645 4.244753 7.570696 22 H 2.658995 2.733412 2.642306 3.356667 3.373457 23 H 2.048823 3.378328 4.205097 2.717571 2.825480 24 H 2.661446 4.522414 2.146877 2.028673 4.837974 25 H 2.663498 2.767443 5.250880 5.015296 2.157723 26 H 1.011065 4.456066 4.635022 4.635314 4.124613 27 H 4.960836 3.907904 1.102790 2.727525 5.079857 28 H 4.250870 3.354755 2.750143 0.973231 3.896040 29 H 4.620371 2.156852 6.238383 5.493734 1.096648 30 H 4.146208 2.155148 5.491753 4.160704 1.093394 31 H 3.704586 4.051613 7.008839 6.039983 2.640390 32 H 5.295855 1.917774 4.669380 5.247608 3.184781 33 H 5.107067 6.277174 2.155370 3.171659 6.975421 34 H 5.792429 5.826625 2.167007 2.632542 6.677513 35 H 5.205037 5.503784 1.919324 4.321042 6.538856 36 H 3.244921 7.420817 6.200865 5.774955 6.955400 37 H 3.059869 7.140486 6.982908 6.367232 6.377688 38 H 2.570560 6.658828 5.938017 5.941704 6.241623 39 H 7.014938 3.246626 6.105835 5.201228 3.835405 40 H 7.098565 7.413458 3.200353 4.840761 8.435105 11 12 13 14 15 11 O 0.000000 12 C 3.489349 0.000000 13 C 5.017747 6.778394 0.000000 14 O 4.243943 5.821967 2.383740 0.000000 15 C 7.460793 5.742759 6.263315 6.135437 0.000000 16 O 6.447203 5.070233 5.630824 4.636661 2.409241 17 C 4.491457 1.522827 8.111747 6.867449 6.635615 18 O 3.781533 1.221941 6.882564 6.340181 5.762755 19 O 5.163960 6.966286 1.341619 3.575238 6.568573 20 O 6.036120 7.762488 1.211593 2.663559 6.700429 21 O 8.595566 6.949058 6.926922 6.703777 1.433583 22 H 4.165740 3.895478 4.052806 2.654249 4.107184 23 H 2.566620 2.512231 4.535302 4.263044 5.168243 24 H 4.992349 2.994393 5.601765 5.020625 2.770043 25 H 2.080297 3.895786 4.243688 2.611049 6.661579 26 H 3.184199 2.056141 5.980716 4.414044 5.750147 27 H 6.482562 5.798584 4.316762 4.239223 2.144004 28 H 5.091956 4.798808 3.740221 4.434820 3.426509 29 H 2.753494 5.669724 2.882535 2.591972 7.621258 30 H 2.652159 4.953756 2.778930 3.313504 6.680068 31 H 0.970019 4.372986 5.194625 4.363151 8.281730 32 H 5.202158 6.616976 2.316007 0.976059 6.127227 33 H 7.478393 5.277203 7.000157 6.688194 1.100390 34 H 7.645941 6.106079 6.176832 6.455247 1.096296 35 H 7.416392 5.954036 6.264728 5.350335 2.394692 36 H 5.438914 2.140740 8.819354 7.694367 6.579442 37 H 4.417564 2.143178 8.591733 7.357973 7.657848 38 H 4.779006 2.204664 8.160801 6.643711 6.654826 39 H 6.109067 7.919687 1.875204 4.251782 7.079477 40 H 9.351112 7.452487 7.834059 7.654246 1.966088 16 17 18 19 20 16 O 0.000000 17 C 5.771001 0.000000 18 O 5.580903 2.405802 0.000000 19 O 6.364222 8.402807 6.838229 0.000000 20 O 5.951162 9.029990 7.953769 2.256680 0.000000 21 O 2.698228 7.713717 7.092073 7.378275 7.135433 22 H 2.440307 4.860952 4.519395 4.849269 4.627549 23 H 4.766324 4.012957 2.363700 4.518172 5.637079 24 H 2.607529 4.040841 3.140491 5.883937 6.391787 25 H 5.124239 4.765223 4.591743 4.916245 4.993222 26 H 4.263800 2.542992 3.164032 6.542555 6.767181 27 H 2.081825 6.887704 5.971742 4.853201 4.617514 28 H 3.987506 6.222628 4.505694 3.578056 4.624266 29 H 6.532475 6.823179 5.933258 3.261430 3.707704 30 H 6.117222 6.333687 4.885790 2.564757 3.944788 31 H 7.137114 5.232829 4.717258 5.387523 6.130985 32 H 4.673404 7.662905 7.111015 3.640817 2.154201 33 H 2.696496 6.011184 5.288986 7.274905 7.537249 34 H 3.359959 7.141560 5.917222 6.272293 6.664783 35 H 0.973406 6.567731 6.441638 7.016927 6.451165 36 H 6.006856 1.092776 2.634226 9.049382 9.744369 37 H 6.776060 1.095673 2.814950 8.826526 9.550245 38 H 5.445325 1.094970 3.302403 8.620046 8.973207 39 H 7.001471 9.362334 7.761504 0.976849 2.306750 40 H 3.505205 8.134227 7.533007 8.215870 8.061623 21 22 23 24 25 21 O 0.000000 22 H 4.857751 0.000000 23 H 6.444742 3.069533 0.000000 24 H 4.016946 2.595782 2.780791 0.000000 25 H 7.547234 2.717237 3.056735 4.515826 0.000000 26 H 6.696908 2.649644 2.952572 3.238714 2.481788 27 H 2.627909 2.887245 4.566672 3.057216 5.385774 28 H 4.613238 3.390524 2.844841 2.796284 4.867217 29 H 8.522415 4.197006 3.826867 5.885691 2.475781 30 H 7.759084 4.012637 2.650484 4.947685 3.058182 31 H 9.361385 4.764521 3.489785 5.881722 2.294524 32 H 6.518051 3.119246 5.014154 5.451544 3.570577 33 H 2.094766 4.372908 5.160995 2.512516 6.813657 34 H 2.102862 4.668723 5.226468 3.200100 7.057390 35 H 2.141517 3.361875 5.703261 3.404903 6.043067 36 H 7.652695 5.490950 4.601856 4.187162 5.745731 37 H 8.769157 5.626479 4.454244 4.994508 5.021745 38 H 7.582426 4.617543 4.477248 4.199973 4.614332 39 H 7.783685 5.665743 5.463670 6.687366 5.828392 40 H 0.968098 5.716847 7.115747 4.579074 8.389404 26 27 28 29 30 26 H 0.000000 27 H 5.260557 0.000000 28 H 4.977300 2.653794 0.000000 29 H 4.791908 5.988554 4.940593 0.000000 30 H 4.677421 5.309109 3.595037 1.777241 0.000000 31 H 3.844250 7.151873 5.851289 2.542493 2.958627 32 H 5.206460 4.085901 4.677811 3.358190 4.005983 33 H 5.517139 3.055501 3.917371 8.022266 7.043047 34 H 6.334042 2.452666 3.070961 7.716079 6.588392 35 H 5.173170 2.391418 4.650785 7.392417 6.995393 36 H 3.450993 7.166251 6.527614 7.741870 7.094316 37 H 3.127960 7.805517 6.934639 6.975891 6.566121 38 H 2.244668 6.810547 6.543403 6.898069 6.640992 39 H 7.487603 5.335443 4.236356 4.056022 3.497481 40 H 7.366907 3.551867 5.297150 9.411990 8.573260 31 32 33 34 35 31 H 0.000000 32 H 5.318275 0.000000 33 H 8.350516 6.804410 0.000000 34 H 8.478560 6.435018 1.785463 0.000000 35 H 8.094099 5.247267 2.751911 3.412503 0.000000 36 H 6.228888 8.439000 5.810807 7.065932 6.715773 37 H 5.049409 8.218638 7.058224 8.110396 7.601493 38 H 5.431213 7.400806 6.063886 7.302318 6.198934 39 H 6.282299 4.134674 7.867106 6.708507 7.570196 40 H 10.151891 7.484427 2.272268 2.440985 2.905034 36 37 38 39 40 36 H 0.000000 37 H 1.765706 0.000000 38 H 1.783726 1.778933 0.000000 39 H 9.988894 9.798771 9.572820 0.000000 40 H 7.949428 9.205048 8.034458 8.604867 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129197 0.119376 -0.294646 2 6 0 0.419936 -1.361385 0.046991 3 8 0 -1.191977 0.510154 0.139297 4 6 0 1.069869 1.091691 0.435300 5 6 0 -0.721389 -2.269522 -0.433109 6 7 0 1.686449 -1.768861 -0.535738 7 6 0 -2.263022 -0.287547 -0.355636 8 6 0 1.039596 2.490918 -0.197152 9 8 0 0.753064 1.152711 1.818732 10 6 0 -2.072544 -1.743160 0.071417 11 8 0 -0.458448 -3.577585 0.057454 12 6 0 2.749310 -2.213221 0.213518 13 6 0 -3.501995 0.407215 0.247146 14 8 0 -2.367001 -0.243275 -1.745558 15 6 0 1.956367 3.465485 0.534174 16 8 0 1.462912 2.362929 -1.550369 17 6 0 3.912318 -2.774174 -0.593791 18 8 0 2.769153 -2.168182 1.434467 19 8 0 -3.646380 0.195193 1.564014 20 8 0 -4.241280 1.102361 -0.414810 21 8 0 1.933948 4.673040 -0.238141 22 1 0 0.209444 0.276454 -1.375617 23 1 0 0.532504 -1.466884 1.130064 24 1 0 2.090737 0.704126 0.361023 25 1 0 -0.731401 -2.267686 -1.535436 26 1 0 1.721935 -1.892980 -1.538527 27 1 0 0.010395 2.884567 -0.153199 28 1 0 -0.218768 1.176697 1.865039 29 1 0 -2.892591 -2.350318 -0.330479 30 1 0 -2.095748 -1.807911 1.162645 31 1 0 -1.122141 -4.175063 -0.321320 32 1 0 -2.838296 0.582874 -1.964761 33 1 0 2.973093 3.046737 0.576331 34 1 0 1.600997 3.631273 1.557937 35 1 0 1.666017 3.271390 -1.834914 36 1 0 4.847375 -2.403021 -0.167091 37 1 0 3.914712 -3.865560 -0.496994 38 1 0 3.874509 -2.518079 -1.657720 39 1 0 -4.428806 0.705463 1.849787 40 1 0 2.663099 5.237132 0.057414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2939303 0.2674499 0.1642632 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.8289784218 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34987869 A.U. after 11 cycles Convg = 0.7234D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000236440 RMS 0.000051777 Step number 29 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.06D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00102 0.00239 0.00268 0.00445 0.00486 Eigenvalues --- 0.00518 0.00539 0.00735 0.01033 0.01173 Eigenvalues --- 0.01263 0.01348 0.01423 0.01542 0.01975 Eigenvalues --- 0.02276 0.02574 0.02749 0.03020 0.03580 Eigenvalues --- 0.04142 0.04288 0.04321 0.04399 0.04634 Eigenvalues --- 0.04666 0.04813 0.05095 0.05132 0.05189 Eigenvalues --- 0.05691 0.05807 0.05840 0.06146 0.06185 Eigenvalues --- 0.06934 0.07248 0.07385 0.07439 0.07757 Eigenvalues --- 0.07839 0.08057 0.08429 0.09103 0.11113 Eigenvalues --- 0.11455 0.12131 0.13475 0.14631 0.15284 Eigenvalues --- 0.15470 0.15857 0.15870 0.15996 0.16009 Eigenvalues --- 0.16027 0.16095 0.16151 0.16262 0.16615 Eigenvalues --- 0.17101 0.17496 0.17893 0.18264 0.19335 Eigenvalues --- 0.19789 0.20301 0.21268 0.21910 0.23617 Eigenvalues --- 0.24578 0.24707 0.25056 0.25265 0.26445 Eigenvalues --- 0.26623 0.27277 0.27306 0.28173 0.29439 Eigenvalues --- 0.31035 0.34083 0.34247 0.34297 0.34386 Eigenvalues --- 0.34396 0.34447 0.34534 0.34537 0.34570 Eigenvalues --- 0.34585 0.34677 0.34683 0.35770 0.37167 Eigenvalues --- 0.38071 0.38966 0.40848 0.41334 0.41430 Eigenvalues --- 0.41710 0.42113 0.45142 0.51294 0.51334 Eigenvalues --- 0.51395 0.51494 0.52118 0.61309 0.64826 Eigenvalues --- 0.71950 0.82450 0.93981 1.006891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.249 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.09029 -0.11532 0.01641 -0.24333 -0.01646 DIIS coeff's: 0.20010 0.06832 Cosine: 0.517 > 0.500 Length: 2.177 GDIIS step was calculated using 7 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00413644 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00002245 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92383 -0.00018 -0.00003 -0.00070 -0.00073 2.92309 R2 2.72967 0.00011 0.00025 0.00012 0.00036 2.73003 R3 2.90495 0.00008 0.00013 0.00033 0.00046 2.90540 R4 2.06976 0.00002 -0.00008 0.00005 -0.00003 2.06973 R5 2.90172 0.00004 -0.00020 0.00010 -0.00010 2.90162 R6 2.74477 0.00010 0.00042 0.00009 0.00050 2.74527 R7 2.06737 0.00000 0.00004 0.00000 0.00005 2.06742 R8 2.69140 -0.00014 -0.00120 -0.00035 -0.00155 2.68985 R9 2.90228 -0.00005 0.00001 -0.00017 -0.00015 2.90213 R10 2.68446 0.00010 -0.00004 0.00024 0.00020 2.68466 R11 2.06828 -0.00000 -0.00008 0.00001 -0.00007 2.06821 R12 2.90134 -0.00006 -0.00029 -0.00026 -0.00055 2.90079 R13 2.68635 0.00004 0.00016 0.00008 0.00023 2.68658 R14 2.08319 -0.00001 0.00000 -0.00004 -0.00004 2.08315 R15 2.59692 0.00009 0.00003 0.00014 0.00018 2.59710 R16 1.91064 -0.00002 0.00001 0.00000 0.00001 1.91064 R17 2.88916 0.00006 0.00046 0.00061 0.00106 2.89022 R18 2.91600 0.00007 0.00004 -0.00002 0.00002 2.91602 R19 2.63524 0.00024 0.00109 -0.00012 0.00096 2.63620 R20 2.88150 0.00006 -0.00004 0.00023 0.00020 2.88170 R21 2.69030 -0.00002 0.00001 -0.00003 -0.00002 2.69028 R22 2.08397 -0.00003 0.00001 -0.00009 -0.00008 2.08389 R23 1.83914 0.00002 0.00002 0.00002 0.00004 1.83918 R24 2.07236 0.00000 -0.00002 0.00000 -0.00002 2.07235 R25 2.06622 0.00002 0.00015 -0.00003 0.00012 2.06634 R26 1.83307 -0.00000 0.00002 -0.00001 0.00000 1.83307 R27 2.87773 -0.00007 -0.00008 -0.00015 -0.00023 2.87749 R28 2.30913 -0.00010 0.00008 -0.00011 -0.00003 2.30910 R29 2.53529 -0.00011 -0.00013 -0.00035 -0.00047 2.53482 R30 2.28958 -0.00009 0.00018 -0.00005 0.00013 2.28971 R31 1.84448 -0.00011 -0.00006 -0.00011 -0.00017 1.84432 R32 2.70908 -0.00003 0.00003 -0.00010 -0.00007 2.70901 R33 2.07944 0.00001 -0.00000 0.00005 0.00005 2.07948 R34 2.07170 -0.00003 0.00000 -0.00007 -0.00007 2.07163 R35 1.83947 0.00000 0.00002 -0.00003 -0.00001 1.83946 R36 2.06505 -0.00001 0.00002 -0.00002 -0.00000 2.06505 R37 2.07052 0.00002 -0.00001 0.00006 0.00006 2.07058 R38 2.06919 -0.00000 -0.00002 -0.00000 -0.00002 2.06917 R39 1.84598 -0.00014 0.00000 -0.00021 -0.00020 1.84577 R40 1.82944 -0.00001 0.00000 -0.00003 -0.00002 1.82942 A1 1.94384 -0.00004 0.00020 -0.00018 0.00002 1.94385 A2 1.96655 -0.00000 0.00001 -0.00017 -0.00016 1.96639 A3 1.91921 0.00001 -0.00008 0.00009 0.00001 1.91922 A4 1.81927 0.00005 -0.00031 0.00040 0.00010 1.81937 A5 1.90150 -0.00001 0.00008 -0.00018 -0.00009 1.90141 A6 1.91039 -0.00001 0.00010 0.00004 0.00014 1.91053 A7 1.93618 0.00001 0.00007 0.00006 0.00012 1.93630 A8 1.92171 -0.00004 0.00018 -0.00041 -0.00023 1.92147 A9 1.90734 0.00002 -0.00015 0.00007 -0.00009 1.90726 A10 1.93560 0.00000 -0.00073 0.00023 -0.00050 1.93510 A11 1.90602 -0.00002 0.00008 -0.00020 -0.00012 1.90590 A12 1.85502 0.00002 0.00058 0.00027 0.00085 1.85587 A13 2.01740 0.00008 0.00070 0.00005 0.00076 2.01816 A14 1.94835 -0.00009 -0.00002 -0.00032 -0.00034 1.94802 A15 1.93172 0.00005 -0.00019 0.00034 0.00014 1.93186 A16 1.89079 0.00001 0.00018 -0.00023 -0.00004 1.89075 A17 1.93640 0.00005 -0.00021 0.00045 0.00024 1.93663 A18 1.88920 -0.00000 0.00030 -0.00050 -0.00020 1.88901 A19 1.86431 -0.00001 -0.00005 0.00025 0.00020 1.86451 A20 1.92689 0.00002 -0.00004 -0.00028 -0.00032 1.92657 A21 1.87426 -0.00001 -0.00007 -0.00017 -0.00024 1.87402 A22 1.89485 -0.00003 0.00013 -0.00010 0.00003 1.89488 A23 1.94426 -0.00001 0.00028 0.00016 0.00044 1.94470 A24 1.89656 0.00003 -0.00019 0.00037 0.00018 1.89674 A25 1.92654 0.00000 -0.00011 0.00001 -0.00011 1.92643 A26 2.14883 -0.00005 -0.00030 -0.00045 -0.00066 2.14817 A27 2.05213 -0.00001 -0.00077 -0.00029 -0.00097 2.05116 A28 2.06453 0.00003 -0.00078 -0.00016 -0.00084 2.06369 A29 1.92037 -0.00003 0.00024 0.00023 0.00048 1.92085 A30 1.78839 0.00010 0.00251 -0.00013 0.00237 1.79076 A31 1.96563 -0.00005 -0.00105 0.00024 -0.00082 1.96482 A32 2.00379 0.00005 -0.00128 0.00010 -0.00118 2.00261 A33 1.89433 0.00005 0.00044 -0.00018 0.00026 1.89459 A34 1.89145 -0.00013 -0.00088 -0.00024 -0.00112 1.89033 A35 1.95297 0.00000 -0.00020 0.00009 -0.00011 1.95285 A36 1.87933 -0.00008 0.00021 -0.00085 -0.00064 1.87869 A37 1.90413 0.00000 0.00001 0.00000 0.00002 1.90415 A38 1.91195 0.00007 -0.00001 0.00033 0.00032 1.91227 A39 1.89004 0.00002 0.00002 0.00052 0.00054 1.89058 A40 1.92568 -0.00001 -0.00003 -0.00010 -0.00013 1.92555 A41 1.84428 0.00001 -0.00006 -0.00004 -0.00010 1.84418 A42 1.92225 -0.00000 -0.00012 -0.00038 -0.00050 1.92175 A43 1.92606 0.00002 0.00020 0.00036 0.00055 1.92661 A44 1.90322 -0.00001 0.00003 -0.00006 -0.00003 1.90319 A45 1.90878 0.00001 -0.00016 0.00003 -0.00013 1.90865 A46 1.90976 0.00001 0.00019 0.00003 0.00021 1.90997 A47 1.89346 -0.00002 -0.00014 0.00004 -0.00010 1.89336 A48 1.88122 0.00000 -0.00003 0.00000 -0.00002 1.88120 A49 2.00506 -0.00000 0.00011 -0.00003 0.00008 2.00514 A50 2.14768 -0.00004 -0.00012 -0.00014 -0.00025 2.14743 A51 2.13044 0.00004 -0.00000 0.00017 0.00017 2.13061 A52 1.98088 0.00015 0.00106 0.00020 0.00125 1.98213 A53 2.13510 -0.00005 -0.00074 -0.00005 -0.00079 2.13430 A54 2.16672 -0.00010 -0.00024 -0.00012 -0.00037 2.16635 A55 1.86159 0.00005 0.00002 -0.00007 -0.00005 1.86154 A56 1.84479 -0.00002 0.00006 -0.00007 -0.00001 1.84478 A57 1.90781 0.00002 -0.00000 0.00017 0.00017 1.90798 A58 1.92799 0.00002 -0.00004 0.00009 0.00005 1.92804 A59 1.93439 0.00000 -0.00004 0.00006 0.00002 1.93441 A60 1.95049 0.00000 0.00004 -0.00009 -0.00005 1.95044 A61 1.89788 -0.00002 -0.00002 -0.00015 -0.00016 1.89771 A62 1.82967 -0.00001 0.00003 0.00002 0.00005 1.82972 A63 1.89798 -0.00002 0.00004 -0.00009 -0.00005 1.89793 A64 1.89838 0.00004 0.00000 0.00021 0.00022 1.89860 A65 1.98514 -0.00001 -0.00004 -0.00007 -0.00011 1.98503 A66 1.87753 -0.00001 -0.00007 -0.00007 -0.00014 1.87739 A67 1.90658 0.00001 -0.00007 0.00011 0.00004 1.90663 A68 1.89535 -0.00001 0.00012 -0.00009 0.00003 1.89538 A69 1.86586 -0.00012 -0.00031 -0.00031 -0.00061 1.86524 A70 1.89079 0.00000 -0.00006 0.00002 -0.00004 1.89075 D1 0.87707 -0.00002 -0.00090 0.00063 -0.00027 0.87680 D2 3.02641 -0.00003 -0.00166 0.00067 -0.00098 3.02543 D3 -1.22544 -0.00002 -0.00094 0.00080 -0.00014 -1.22559 D4 2.91432 0.00002 -0.00115 0.00091 -0.00024 2.91408 D5 -1.21952 0.00001 -0.00191 0.00095 -0.00096 -1.22048 D6 0.81181 0.00002 -0.00119 0.00108 -0.00011 0.81169 D7 -1.23256 0.00001 -0.00108 0.00091 -0.00017 -1.23273 D8 0.91678 0.00000 -0.00183 0.00095 -0.00088 0.91590 D9 2.94811 0.00001 -0.00112 0.00108 -0.00004 2.94807 D10 -0.96912 -0.00000 0.00144 0.00013 0.00157 -0.96756 D11 -3.09427 -0.00001 0.00151 0.00018 0.00169 -3.09258 D12 1.15086 -0.00002 0.00152 0.00001 0.00152 1.15238 D13 2.86213 -0.00002 -0.00036 -0.00113 -0.00149 2.86064 D14 -1.25494 0.00001 -0.00079 -0.00053 -0.00132 -1.25626 D15 0.78359 0.00003 -0.00084 -0.00018 -0.00102 0.78257 D16 -1.31101 -0.00003 -0.00032 -0.00118 -0.00150 -1.31251 D17 0.85511 -0.00000 -0.00074 -0.00059 -0.00133 0.85378 D18 2.89364 0.00002 -0.00079 -0.00023 -0.00103 2.89261 D19 0.72087 -0.00002 -0.00034 -0.00116 -0.00149 0.71938 D20 2.88699 0.00000 -0.00076 -0.00056 -0.00132 2.88567 D21 -1.35767 0.00002 -0.00081 -0.00020 -0.00102 -1.35869 D22 -0.89806 -0.00005 -0.00028 -0.00111 -0.00139 -0.89945 D23 -3.02083 -0.00004 -0.00055 -0.00103 -0.00158 -3.02241 D24 1.17926 -0.00001 -0.00045 -0.00088 -0.00133 1.17792 D25 -3.03939 -0.00001 -0.00004 -0.00078 -0.00082 -3.04021 D26 1.12103 -0.00000 -0.00032 -0.00070 -0.00102 1.12001 D27 -0.96207 0.00002 -0.00022 -0.00056 -0.00077 -0.96284 D28 1.20523 -0.00003 -0.00037 -0.00112 -0.00149 1.20373 D29 -0.91754 -0.00002 -0.00065 -0.00104 -0.00169 -0.91923 D30 -3.00064 0.00000 -0.00054 -0.00090 -0.00144 -3.00208 D31 2.08577 0.00012 -0.00722 0.00787 0.00065 2.08643 D32 -1.26062 -0.00005 -0.01577 0.00269 -0.01308 -1.27370 D33 -2.04773 0.00011 -0.00752 0.00782 0.00030 -2.04742 D34 0.88907 -0.00006 -0.01606 0.00264 -0.01343 0.87564 D35 0.02195 0.00010 -0.00747 0.00786 0.00039 0.02234 D36 2.95874 -0.00007 -0.01602 0.00268 -0.01334 2.94540 D37 1.03098 -0.00005 -0.00116 -0.00039 -0.00156 1.02942 D38 -3.11337 0.00006 -0.00109 -0.00024 -0.00134 -3.11471 D39 -1.08492 -0.00006 -0.00118 -0.00049 -0.00167 -1.08659 D40 3.12798 0.00003 -0.00065 0.00399 0.00334 3.13133 D41 -1.05322 0.00006 -0.00065 0.00390 0.00325 -1.04997 D42 1.03691 0.00001 -0.00056 0.00329 0.00273 1.03964 D43 0.96450 0.00000 -0.00024 0.00346 0.00322 0.96772 D44 3.06648 0.00004 -0.00023 0.00337 0.00313 3.06961 D45 -1.12658 -0.00002 -0.00014 0.00276 0.00261 -1.12397 D46 -1.07572 -0.00000 -0.00024 0.00320 0.00296 -1.07276 D47 1.02626 0.00003 -0.00024 0.00311 0.00287 1.02913 D48 3.11639 -0.00003 -0.00015 0.00250 0.00235 3.11874 D49 -0.73500 0.00003 -0.00094 0.00115 0.00021 -0.73479 D50 1.43795 -0.00002 -0.00125 0.00130 0.00005 1.43800 D51 -2.78980 -0.00000 -0.00103 0.00110 0.00007 -2.78974 D52 0.96212 -0.00002 0.00042 0.00040 0.00082 0.96294 D53 3.07128 0.00000 0.00027 0.00042 0.00069 3.07198 D54 -1.13373 -0.00002 0.00024 0.00064 0.00088 -1.13285 D55 3.04292 -0.00002 0.00049 0.00011 0.00060 3.04351 D56 -1.13110 -0.00000 0.00035 0.00012 0.00047 -1.13063 D57 0.94707 -0.00003 0.00031 0.00035 0.00066 0.94773 D58 -1.11416 -0.00001 0.00040 0.00046 0.00086 -1.11330 D59 0.99500 0.00001 0.00025 0.00048 0.00073 0.99574 D60 3.07318 -0.00001 0.00022 0.00070 0.00092 3.07410 D61 -3.03612 0.00003 -0.00182 0.00121 -0.00061 -3.03673 D62 1.13519 0.00002 -0.00190 0.00157 -0.00032 1.13487 D63 -0.97344 -0.00001 -0.00177 0.00100 -0.00077 -0.97421 D64 2.99899 -0.00009 -0.00330 -0.00314 -0.00644 2.99254 D65 -0.14074 -0.00008 -0.00384 -0.00297 -0.00681 -0.14755 D66 0.06357 0.00008 0.00530 0.00209 0.00740 0.07097 D67 -3.07617 0.00010 0.00477 0.00227 0.00704 -3.06913 D68 -1.00416 0.00006 0.00021 0.00006 0.00028 -1.00389 D69 -3.12366 0.00004 0.00015 -0.00015 -0.00001 -3.12367 D70 1.08773 0.00006 0.00030 -0.00023 0.00007 1.08779 D71 -3.01022 -0.00007 -0.00232 0.00001 -0.00231 -3.01254 D72 1.15347 -0.00010 -0.00239 -0.00020 -0.00260 1.15087 D73 -0.91834 -0.00008 -0.00224 -0.00028 -0.00252 -0.92086 D74 1.15387 0.00002 -0.00065 0.00039 -0.00026 1.15361 D75 -0.96563 -0.00001 -0.00072 0.00018 -0.00054 -0.96617 D76 -3.03743 0.00001 -0.00057 0.00010 -0.00047 -3.03790 D77 -1.27886 -0.00008 0.00067 0.00005 0.00072 -1.27814 D78 1.83056 -0.00002 0.00276 0.00097 0.00373 1.83430 D79 0.80246 -0.00003 0.00195 0.00029 0.00225 0.80470 D80 -2.37131 0.00004 0.00404 0.00122 0.00526 -2.36605 D81 2.92312 -0.00002 0.00100 -0.00005 0.00095 2.92407 D82 -0.25065 0.00004 0.00309 0.00087 0.00396 -0.24668 D83 -1.40815 -0.00007 -0.01588 0.00136 -0.01451 -1.42266 D84 2.74437 -0.00004 -0.01580 0.00104 -0.01476 2.72960 D85 0.55768 -0.00006 -0.01393 0.00119 -0.01275 0.54494 D86 3.04028 -0.00003 -0.00061 0.00058 -0.00002 3.04025 D87 0.95749 -0.00003 -0.00058 0.00046 -0.00013 0.95736 D88 -1.13014 -0.00003 -0.00054 0.00048 -0.00006 -1.13020 D89 0.95741 0.00003 -0.00073 0.00137 0.00063 0.95805 D90 -1.12538 0.00003 -0.00071 0.00124 0.00053 -1.12484 D91 3.07018 0.00003 -0.00067 0.00126 0.00060 3.07078 D92 -1.14359 -0.00001 -0.00070 0.00098 0.00028 -1.14331 D93 3.05681 -0.00001 -0.00068 0.00086 0.00018 3.05699 D94 0.96918 -0.00001 -0.00063 0.00088 0.00024 0.96942 D95 -2.87627 0.00002 0.00101 0.00142 0.00243 -2.87385 D96 -0.74864 0.00001 0.00089 0.00120 0.00209 -0.74655 D97 1.33051 0.00007 0.00089 0.00198 0.00287 1.33338 D98 2.39345 0.00003 -0.00199 0.00199 -0.00000 2.39345 D99 -1.84982 0.00002 -0.00204 0.00197 -0.00007 -1.84989 D100 0.26476 0.00003 -0.00191 0.00196 0.00005 0.26481 D101 -0.74998 0.00002 -0.00146 0.00182 0.00036 -0.74963 D102 1.28993 0.00001 -0.00151 0.00180 0.00029 1.29022 D103 -2.87867 0.00002 -0.00138 0.00179 0.00041 -2.87826 D104 3.09874 0.00003 0.00151 0.00218 0.00369 3.10243 D105 -0.01001 -0.00004 -0.00061 0.00123 0.00062 -0.00939 D106 -2.89667 -0.00007 -0.00086 -0.00554 -0.00641 -2.90307 D107 -0.83152 -0.00006 -0.00086 -0.00535 -0.00620 -0.83772 D108 1.28842 -0.00008 -0.00088 -0.00555 -0.00644 1.28199 Item Value Threshold Converged? Maximum Force 0.000236 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.022349 0.010000 NO RMS Displacement 0.004136 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546834 0.000000 3 O 1.444670 2.471572 0.000000 4 C 1.537474 2.566991 2.354526 0.000000 5 C 2.539331 1.535470 2.876488 3.906334 0.000000 6 N 2.459081 1.452735 3.732922 3.083277 2.461227 7 C 2.427400 2.917313 1.423407 3.692574 2.511927 8 C 2.541994 3.908684 3.003743 1.535741 5.080752 9 O 2.434205 3.094426 2.648805 1.420659 4.354361 10 C 2.907170 2.521105 2.420426 4.247645 1.535034 11 O 3.759638 2.383795 4.154312 4.927317 1.421678 12 C 3.544334 2.485704 4.791314 3.713891 3.530246 13 C 3.684323 4.307134 2.316405 4.628718 3.918504 14 O 2.910382 3.497425 2.344524 4.284330 2.921832 15 C 3.901565 5.088020 4.338460 2.535777 6.402526 16 O 2.893505 4.180951 3.649862 2.389642 5.238204 17 C 4.774052 3.821040 6.115083 4.911894 4.660643 18 O 3.895113 2.844788 4.952452 3.804981 3.961379 19 O 4.211522 4.612607 2.857950 4.934097 4.316381 20 O 4.484296 5.292853 3.158247 5.383724 4.872284 21 O 4.898351 6.226832 5.221584 3.745053 7.434946 22 H 1.095254 2.179248 2.077001 2.164645 2.869815 23 H 2.169563 1.094032 2.804118 2.704618 2.158583 24 H 2.149449 2.674521 3.296143 1.094448 4.168594 25 H 2.823768 2.156587 3.274846 4.290716 1.102354 26 H 2.856699 2.119003 4.135702 3.645301 2.701973 27 H 2.772330 4.270814 2.679634 2.163984 5.214433 28 H 2.429906 3.187670 2.090017 1.926681 4.173247 29 H 3.903110 3.477351 3.360690 5.304253 2.175265 30 H 3.284469 2.786912 2.690990 4.353331 2.155779 31 H 4.472910 3.229517 4.708571 5.754494 1.950524 32 H 3.446154 4.300376 2.678226 4.625579 3.869592 33 H 4.172495 5.119707 4.897792 2.732125 6.550554 34 H 4.235771 5.348767 4.425986 2.826971 6.647981 35 H 3.827946 5.149992 4.437044 3.202435 6.190819 36 H 5.354476 4.554082 6.715232 5.187020 5.574746 37 H 5.500268 4.331608 6.753992 5.793377 4.898686 38 H 4.782854 4.022290 6.172727 5.035006 4.758693 39 H 5.075158 5.573046 3.670155 5.696127 5.273696 40 H 5.722048 6.969166 6.102067 4.457675 8.249060 6 7 8 9 10 6 N 0.000000 7 C 4.221732 0.000000 8 C 4.320605 4.319611 0.000000 9 O 3.868336 3.986094 2.436749 0.000000 10 C 3.807324 1.529439 5.262281 4.406608 0.000000 11 O 2.866551 3.775507 6.255243 5.192100 2.443701 12 C 1.374325 5.399031 5.020904 4.231953 4.845641 13 C 5.680958 1.543091 5.020519 4.597438 2.587617 14 O 4.497125 1.395019 4.635281 4.937904 2.375486 15 C 5.347091 5.718492 1.524928 2.908248 6.602624 16 O 4.256452 4.723907 1.423637 3.649456 5.653415 17 C 2.443089 6.660796 6.014880 5.593179 6.106168 18 O 2.283202 5.661473 5.224956 3.901977 5.047858 19 O 6.060599 2.415695 5.511365 4.510866 2.910096 20 O 6.588171 2.417989 5.472717 5.474841 3.608571 21 O 6.450713 6.500863 2.358690 4.246046 7.572179 22 H 2.658167 2.734342 2.641666 3.356944 3.374301 23 H 2.049701 3.377165 4.204500 2.718337 2.824093 24 H 2.661457 4.522182 2.146635 2.028886 4.837269 25 H 2.663426 2.766741 5.249652 5.015307 2.157587 26 H 1.011069 4.455947 4.643208 4.642483 4.120444 27 H 4.960754 3.910225 1.102745 2.726558 5.082221 28 H 4.252536 3.353100 2.750349 0.973252 3.895766 29 H 4.620321 2.157245 6.239147 5.492997 1.096640 30 H 4.145215 2.155845 5.492227 4.159630 1.093457 31 H 3.703684 4.051982 7.008375 6.040871 2.640573 32 H 5.303177 1.918120 4.683039 5.255099 3.183223 33 H 5.103573 6.277909 2.155605 3.174608 6.975464 34 H 5.791315 5.830024 2.167109 2.634504 6.680653 35 H 5.200175 5.503619 1.919345 4.321200 6.537798 36 H 3.244928 7.421623 6.205948 5.782888 6.953863 37 H 3.060098 7.137583 6.985399 6.369735 6.371857 38 H 2.570476 6.659003 5.945415 5.949647 6.238412 39 H 7.017622 3.246823 6.113373 5.205963 3.835113 40 H 7.097449 7.415162 3.201034 4.841839 8.436558 11 12 13 14 15 11 O 0.000000 12 C 3.487518 0.000000 13 C 5.017709 6.778620 0.000000 14 O 4.244318 5.822159 2.383191 0.000000 15 C 7.460193 5.740363 6.269391 6.136845 0.000000 16 O 6.442915 5.067239 5.631920 4.634452 2.409591 17 C 4.484246 1.522704 8.111881 6.867719 6.638642 18 O 3.784270 1.221925 6.882308 6.339922 5.755250 19 O 5.166452 6.968123 1.341368 3.575475 6.575081 20 O 6.034050 7.763203 1.211661 2.661066 6.711227 21 O 8.594561 6.946261 6.933529 6.705059 1.433547 22 H 4.165140 3.894827 4.055033 2.655536 4.106117 23 H 2.567008 2.512726 4.534924 4.262791 5.167970 24 H 4.991193 2.994084 5.603398 5.021611 2.768352 25 H 2.080311 3.895676 4.242300 2.610465 6.660186 26 H 3.173283 2.055727 5.981318 4.414778 5.757527 27 H 6.483767 5.798398 4.322407 4.241431 2.144461 28 H 5.093865 4.800966 3.740436 4.433531 3.429220 29 H 2.754003 5.668906 2.880533 2.593154 7.622753 30 H 2.652701 4.951809 2.779415 3.314694 6.681593 31 H 0.970020 4.371419 5.193952 4.363488 8.281322 32 H 5.202275 6.624226 2.311100 0.975971 6.141509 33 H 7.476206 5.273684 7.005015 6.688569 1.100414 34 H 7.647311 6.104469 6.184740 6.458141 1.096258 35 H 7.412356 5.949590 6.268524 5.349811 2.394353 36 H 5.433439 2.140594 8.821610 7.695510 6.583713 37 H 4.407963 2.143252 8.588692 7.356958 7.659418 38 H 4.769912 2.204472 8.161955 6.644517 6.661470 39 H 6.110368 7.922587 1.874498 4.250526 7.090675 40 H 9.350869 7.451435 7.839679 7.655807 1.966022 16 17 18 19 20 16 O 0.000000 17 C 5.773835 0.000000 18 O 5.573783 2.405790 0.000000 19 O 6.365535 8.404111 6.839911 0.000000 20 O 5.955830 9.030824 7.954060 2.256295 0.000000 21 O 2.698989 7.716567 7.084319 7.385030 7.147366 22 H 2.436388 4.862818 4.516471 4.852030 4.630921 23 H 4.763470 4.012810 2.364194 4.519500 5.637275 24 H 2.607913 4.046229 3.134033 5.885874 6.396228 25 H 5.119481 4.762877 4.593192 4.916780 4.989790 26 H 4.270385 2.542540 3.163496 6.543968 6.768270 27 H 2.081689 6.891853 5.967240 4.858271 4.627632 28 H 3.986453 6.227171 4.505084 3.579384 4.627239 29 H 6.530124 6.819557 5.934166 3.260815 3.702792 30 H 6.114735 6.329529 4.885124 2.567151 3.944294 31 H 7.132885 5.225296 4.720330 5.389309 6.127478 32 H 4.685651 7.671418 7.116668 3.636431 2.145900 33 H 2.696813 6.013578 5.280220 7.280554 7.546460 34 H 3.360228 7.144678 5.910490 6.280777 6.677615 35 H 0.973399 6.568880 6.432996 7.020682 6.459344 36 H 6.010517 1.092775 2.634111 9.053159 9.747689 37 H 6.778263 1.095702 2.815260 8.824098 9.547656 38 H 5.451752 1.094958 3.302264 8.622255 8.975072 39 H 7.005627 9.364656 7.764608 0.976740 2.305567 40 H 3.508546 8.139798 7.526224 8.221317 8.072572 21 22 23 24 25 21 O 0.000000 22 H 4.856325 0.000000 23 H 6.444241 3.069211 0.000000 24 H 4.015781 2.596449 2.779536 0.000000 25 H 7.545306 2.716457 3.056726 4.515648 0.000000 26 H 6.704299 2.655534 2.952138 3.248158 2.475954 27 H 2.628254 2.888044 4.566958 3.057012 5.386048 28 H 4.615158 3.390369 2.846188 2.796395 4.866954 29 H 8.524064 4.198197 3.825727 5.885317 2.476409 30 H 7.760864 4.013127 2.648311 4.945892 3.058108 31 H 9.360597 4.764156 3.489924 5.880797 2.294777 32 H 6.532998 3.131624 5.018553 5.463376 3.571535 33 H 2.094765 4.370900 5.160016 2.510671 6.811029 34 H 2.102766 4.668846 5.227357 3.197837 7.057673 35 H 2.142052 3.358664 5.700581 3.403979 6.038699 36 H 7.656489 5.493065 4.603529 4.193580 5.743908 37 H 8.771038 5.627751 4.451377 4.997905 5.019084 38 H 7.589018 4.621255 4.477716 4.208963 4.610681 39 H 7.795320 5.669389 5.466133 6.691989 5.827494 40 H 0.968085 5.716696 7.115835 4.579278 8.388621 26 27 28 29 30 26 H 0.000000 27 H 5.268882 0.000000 28 H 4.982954 2.652980 0.000000 29 H 4.786791 5.991043 4.939912 0.000000 30 H 4.672779 5.311360 3.594932 1.777220 0.000000 31 H 3.832956 7.153283 5.852750 2.543044 2.959216 32 H 5.215828 4.100204 4.682826 3.352744 4.004737 33 H 5.523557 3.055936 3.920666 8.022363 7.043186 34 H 6.341584 2.453336 3.074912 7.719318 6.591745 35 H 5.178871 2.392448 4.650713 7.391613 6.994446 36 H 3.451837 7.171475 6.534615 7.739739 7.092176 37 H 3.125573 7.808049 6.936085 6.969684 6.558516 38 H 2.245053 6.817885 6.549852 6.893935 6.637085 39 H 7.489469 5.344044 4.241253 4.052694 3.499042 40 H 7.376574 3.551474 5.298418 9.413607 8.574621 31 32 33 34 35 31 H 0.000000 32 H 5.316165 0.000000 33 H 8.348459 6.817918 0.000000 34 H 8.480186 6.449406 1.785347 0.000000 35 H 8.090263 5.261795 2.750691 3.412500 0.000000 36 H 6.222858 8.449328 5.814527 7.070446 6.717371 37 H 5.039541 8.224392 7.059370 8.111579 7.602380 38 H 5.421267 7.410890 6.069961 7.308890 6.203706 39 H 6.282104 4.127986 7.877314 6.722313 7.577383 40 H 10.151828 7.499354 2.274136 2.438489 2.908148 36 37 38 39 40 36 H 0.000000 37 H 1.765640 0.000000 38 H 1.783744 1.778966 0.000000 39 H 9.994322 9.796803 9.575924 0.000000 40 H 7.956101 9.209609 8.044284 8.615128 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130125 0.119979 -0.294133 2 6 0 0.412645 -1.361975 0.047467 3 8 0 -1.189417 0.517835 0.138985 4 6 0 1.075757 1.087142 0.436759 5 6 0 -0.733226 -2.264034 -0.433091 6 7 0 1.677003 -1.776294 -0.535781 7 6 0 -2.264298 -0.274211 -0.354353 8 6 0 1.054803 2.485836 -0.197051 9 8 0 0.757378 1.151081 1.819806 10 6 0 -2.081124 -1.731369 0.072641 11 8 0 -0.476007 -3.573920 0.055995 12 6 0 2.737034 -2.226989 0.213869 13 6 0 -3.501388 0.424545 0.247709 14 8 0 -2.368758 -0.228900 -1.744717 15 6 0 1.979931 3.454325 0.532041 16 8 0 1.475318 2.352486 -1.550612 17 6 0 3.893486 -2.802288 -0.592528 18 8 0 2.759162 -2.176058 1.434532 19 8 0 -3.647897 0.214986 1.564481 20 8 0 -4.239845 1.118641 -0.416395 21 8 0 1.965329 4.661244 -0.241387 22 1 0 0.211853 0.276718 -1.375028 23 1 0 0.524031 -1.468068 1.130630 24 1 0 2.094346 0.693449 0.363967 25 1 0 -0.743658 -2.261081 -1.535391 26 1 0 1.707502 -1.911562 -1.537296 27 1 0 0.028512 2.886824 -0.152519 28 1 0 -0.214384 1.180847 1.864643 29 1 0 -2.904849 -2.334000 -0.328523 30 1 0 -2.103654 -1.796267 1.163938 31 1 0 -1.142998 -4.167826 -0.322604 32 1 0 -2.847843 0.592989 -1.962651 33 1 0 2.993638 3.028172 0.573288 34 1 0 1.627350 3.623778 1.556128 35 1 0 1.687006 3.258633 -1.836256 36 1 0 4.832549 -2.437743 -0.168942 37 1 0 3.886246 -3.893229 -0.490745 38 1 0 3.856297 -2.550687 -1.657538 39 1 0 -4.431088 0.725499 1.847342 40 1 0 2.695549 5.222670 0.056552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2940524 0.2672476 0.1642282 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.7731345596 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34988445 A.U. after 10 cycles Convg = 0.4391D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000130375 RMS 0.000031193 Step number 30 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 4.13D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00089 0.00236 0.00269 0.00446 0.00483 Eigenvalues --- 0.00521 0.00537 0.00706 0.00792 0.01121 Eigenvalues --- 0.01185 0.01341 0.01428 0.01564 0.01771 Eigenvalues --- 0.02286 0.02582 0.02748 0.03066 0.03611 Eigenvalues --- 0.04144 0.04292 0.04328 0.04411 0.04654 Eigenvalues --- 0.04752 0.04976 0.05112 0.05185 0.05283 Eigenvalues --- 0.05689 0.05838 0.05900 0.06160 0.06201 Eigenvalues --- 0.06946 0.07258 0.07383 0.07466 0.07783 Eigenvalues --- 0.07873 0.08056 0.08413 0.09132 0.11128 Eigenvalues --- 0.11453 0.12180 0.13477 0.14653 0.15353 Eigenvalues --- 0.15442 0.15840 0.15874 0.16001 0.16009 Eigenvalues --- 0.16042 0.16106 0.16157 0.16296 0.16662 Eigenvalues --- 0.17175 0.17618 0.17927 0.18626 0.19335 Eigenvalues --- 0.19778 0.20375 0.21367 0.21939 0.23631 Eigenvalues --- 0.24681 0.24903 0.25273 0.25931 0.26541 Eigenvalues --- 0.27123 0.27344 0.28314 0.29079 0.30045 Eigenvalues --- 0.31171 0.34083 0.34263 0.34316 0.34387 Eigenvalues --- 0.34398 0.34482 0.34534 0.34534 0.34573 Eigenvalues --- 0.34589 0.34676 0.34717 0.35870 0.37160 Eigenvalues --- 0.38170 0.38990 0.41018 0.41382 0.41424 Eigenvalues --- 0.41761 0.42118 0.45243 0.51298 0.51334 Eigenvalues --- 0.51392 0.51501 0.52229 0.61360 0.65133 Eigenvalues --- 0.71862 0.82423 0.94034 1.009881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.471 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37148 0.12496 -0.58992 -0.34185 0.00505 DIIS coeff's: 0.18651 0.24377 Cosine: 0.730 > 0.500 Length: 1.360 GDIIS step was calculated using 7 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00716260 RMS(Int)= 0.00003499 Iteration 2 RMS(Cart)= 0.00004883 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92309 -0.00001 -0.00037 -0.00019 -0.00057 2.92252 R2 2.73003 0.00005 0.00010 0.00008 0.00018 2.73022 R3 2.90540 -0.00004 0.00015 -0.00012 0.00003 2.90544 R4 2.06973 -0.00002 -0.00002 0.00000 -0.00002 2.06971 R5 2.90162 0.00006 0.00014 0.00021 0.00035 2.90196 R6 2.74527 0.00003 0.00019 -0.00007 0.00012 2.74539 R7 2.06742 -0.00001 0.00002 -0.00007 -0.00005 2.06737 R8 2.68985 0.00005 -0.00068 -0.00010 -0.00078 2.68907 R9 2.90213 0.00005 -0.00003 0.00012 0.00009 2.90222 R10 2.68466 -0.00000 0.00004 0.00006 0.00010 2.68476 R11 2.06821 0.00001 -0.00001 0.00005 0.00005 2.06825 R12 2.90079 -0.00001 -0.00032 0.00014 -0.00018 2.90061 R13 2.68658 0.00001 0.00015 -0.00007 0.00009 2.68667 R14 2.08315 0.00001 -0.00004 -0.00001 -0.00004 2.08311 R15 2.59710 0.00011 0.00016 0.00025 0.00041 2.59751 R16 1.91064 -0.00000 0.00001 0.00003 0.00004 1.91069 R17 2.89022 -0.00013 0.00060 -0.00032 0.00029 2.89051 R18 2.91602 0.00004 0.00028 -0.00007 0.00021 2.91623 R19 2.63620 0.00006 0.00065 0.00006 0.00072 2.63692 R20 2.88170 -0.00007 0.00001 -0.00012 -0.00011 2.88159 R21 2.69028 0.00003 0.00007 0.00005 0.00012 2.69040 R22 2.08389 -0.00001 -0.00007 -0.00002 -0.00009 2.08379 R23 1.83918 -0.00001 0.00004 -0.00001 0.00003 1.83921 R24 2.07235 0.00000 0.00002 -0.00005 -0.00003 2.07232 R25 2.06634 0.00000 0.00001 0.00008 0.00009 2.06642 R26 1.83307 0.00000 -0.00001 0.00000 -0.00000 1.83307 R27 2.87749 -0.00003 -0.00029 0.00005 -0.00024 2.87725 R28 2.30910 -0.00006 -0.00003 -0.00015 -0.00018 2.30892 R29 2.53482 -0.00001 -0.00039 0.00000 -0.00039 2.53443 R30 2.28971 -0.00000 0.00013 -0.00006 0.00007 2.28978 R31 1.84432 0.00001 -0.00009 -0.00002 -0.00011 1.84421 R32 2.70901 -0.00003 0.00000 -0.00013 -0.00012 2.70889 R33 2.07948 0.00001 0.00003 0.00004 0.00007 2.07955 R34 2.07163 0.00001 -0.00003 0.00002 -0.00001 2.07162 R35 1.83946 0.00001 0.00002 -0.00001 0.00000 1.83946 R36 2.06505 -0.00000 -0.00000 -0.00002 -0.00003 2.06502 R37 2.07058 0.00000 0.00005 0.00003 0.00007 2.07065 R38 2.06917 -0.00000 -0.00001 0.00000 -0.00000 2.06917 R39 1.84577 -0.00002 -0.00023 0.00005 -0.00018 1.84560 R40 1.82942 0.00002 -0.00000 0.00002 0.00002 1.82943 A1 1.94385 -0.00000 -0.00001 -0.00036 -0.00037 1.94348 A2 1.96639 0.00001 0.00005 0.00007 0.00012 1.96651 A3 1.91922 0.00001 0.00023 0.00021 0.00045 1.91967 A4 1.81937 -0.00000 -0.00028 0.00052 0.00024 1.81961 A5 1.90141 -0.00000 -0.00012 -0.00019 -0.00031 1.90109 A6 1.91053 -0.00001 0.00010 -0.00025 -0.00016 1.91037 A7 1.93630 -0.00003 0.00005 -0.00033 -0.00028 1.93602 A8 1.92147 0.00000 -0.00008 -0.00004 -0.00012 1.92136 A9 1.90726 0.00002 0.00018 0.00020 0.00038 1.90764 A10 1.93510 0.00003 -0.00023 0.00097 0.00074 1.93583 A11 1.90590 0.00001 -0.00028 0.00004 -0.00024 1.90566 A12 1.85587 -0.00003 0.00038 -0.00087 -0.00049 1.85538 A13 2.01816 -0.00002 0.00031 -0.00036 -0.00005 2.01811 A14 1.94802 0.00002 -0.00007 0.00009 0.00002 1.94804 A15 1.93186 0.00000 -0.00020 0.00029 0.00009 1.93195 A16 1.89075 -0.00002 0.00009 -0.00045 -0.00035 1.89040 A17 1.93663 -0.00001 -0.00010 0.00030 0.00019 1.93683 A18 1.88901 0.00001 0.00004 -0.00015 -0.00010 1.88891 A19 1.86451 -0.00001 0.00027 -0.00013 0.00013 1.86465 A20 1.92657 0.00001 -0.00024 -0.00009 -0.00033 1.92624 A21 1.87402 0.00000 -0.00018 0.00018 0.00000 1.87402 A22 1.89488 -0.00001 -0.00003 -0.00006 -0.00009 1.89480 A23 1.94470 -0.00001 0.00026 -0.00019 0.00008 1.94477 A24 1.89674 0.00000 0.00035 -0.00000 0.00035 1.89709 A25 1.92643 0.00000 -0.00018 0.00016 -0.00003 1.92640 A26 2.14817 -0.00006 -0.00039 -0.00059 -0.00093 2.14724 A27 2.05116 0.00000 -0.00067 -0.00015 -0.00077 2.05038 A28 2.06369 0.00003 -0.00056 -0.00006 -0.00057 2.06312 A29 1.92085 0.00002 0.00020 0.00016 0.00037 1.92121 A30 1.79076 -0.00006 0.00145 -0.00021 0.00123 1.79199 A31 1.96482 0.00004 -0.00056 0.00002 -0.00053 1.96428 A32 2.00261 0.00008 0.00015 -0.00033 -0.00018 2.00242 A33 1.89459 -0.00005 -0.00039 0.00019 -0.00021 1.89438 A34 1.89033 -0.00002 -0.00080 0.00014 -0.00066 1.88967 A35 1.95285 -0.00003 -0.00013 0.00002 -0.00011 1.95274 A36 1.87869 0.00005 -0.00008 -0.00002 -0.00010 1.87859 A37 1.90415 -0.00000 -0.00003 0.00001 -0.00001 1.90413 A38 1.91227 -0.00002 0.00009 -0.00002 0.00007 1.91234 A39 1.89058 0.00001 0.00023 -0.00003 0.00019 1.89077 A40 1.92555 -0.00001 -0.00008 0.00004 -0.00004 1.92550 A41 1.84418 0.00000 -0.00009 0.00012 0.00003 1.84421 A42 1.92175 0.00001 -0.00021 0.00016 -0.00005 1.92170 A43 1.92661 0.00001 0.00044 0.00008 0.00052 1.92713 A44 1.90319 -0.00001 -0.00011 -0.00000 -0.00012 1.90307 A45 1.90865 -0.00001 0.00000 -0.00018 -0.00018 1.90848 A46 1.90997 0.00001 0.00003 0.00010 0.00013 1.91010 A47 1.89336 -0.00001 -0.00014 -0.00017 -0.00031 1.89305 A48 1.88120 0.00000 -0.00005 0.00008 0.00003 1.88123 A49 2.00514 -0.00002 -0.00008 -0.00010 -0.00018 2.00496 A50 2.14743 0.00000 0.00002 -0.00002 -0.00000 2.14743 A51 2.13061 0.00001 0.00006 0.00012 0.00018 2.13080 A52 1.98213 -0.00009 0.00112 -0.00026 0.00086 1.98298 A53 2.13430 0.00011 -0.00045 0.00006 -0.00039 2.13391 A54 2.16635 -0.00002 -0.00062 0.00021 -0.00042 2.16594 A55 1.86154 -0.00001 0.00090 -0.00099 -0.00009 1.86145 A56 1.84478 -0.00001 0.00011 -0.00017 -0.00006 1.84472 A57 1.90798 -0.00001 0.00000 -0.00005 -0.00004 1.90794 A58 1.92804 -0.00001 -0.00002 -0.00002 -0.00004 1.92800 A59 1.93441 -0.00000 -0.00009 0.00001 -0.00008 1.93433 A60 1.95044 0.00003 0.00008 0.00019 0.00027 1.95070 A61 1.89771 0.00001 -0.00008 0.00003 -0.00005 1.89766 A62 1.82972 0.00005 0.00014 0.00027 0.00040 1.83013 A63 1.89793 0.00000 0.00004 -0.00005 -0.00002 1.89791 A64 1.89860 0.00000 0.00010 0.00009 0.00019 1.89879 A65 1.98503 -0.00001 -0.00013 -0.00008 -0.00021 1.98482 A66 1.87739 0.00000 -0.00007 0.00005 -0.00001 1.87738 A67 1.90663 0.00000 0.00006 0.00007 0.00012 1.90675 A68 1.89538 0.00000 0.00000 -0.00006 -0.00006 1.89531 A69 1.86524 0.00000 -0.00034 -0.00000 -0.00034 1.86490 A70 1.89075 0.00001 0.00005 0.00006 0.00011 1.89086 D1 0.87680 0.00000 0.00004 0.00146 0.00150 0.87830 D2 3.02543 0.00003 -0.00028 0.00244 0.00217 3.02759 D3 -1.22559 0.00000 0.00025 0.00148 0.00173 -1.22385 D4 2.91408 0.00000 -0.00028 0.00191 0.00163 2.91571 D5 -1.22048 0.00003 -0.00060 0.00290 0.00230 -1.21818 D6 0.81169 0.00000 -0.00008 0.00194 0.00186 0.81356 D7 -1.23273 0.00000 0.00005 0.00179 0.00184 -1.23089 D8 0.91590 0.00003 -0.00027 0.00277 0.00251 0.91840 D9 2.94807 0.00000 0.00026 0.00182 0.00207 2.95014 D10 -0.96756 -0.00000 0.00059 -0.00133 -0.00074 -0.96830 D11 -3.09258 -0.00001 0.00070 -0.00153 -0.00083 -3.09341 D12 1.15238 0.00001 0.00079 -0.00142 -0.00063 1.15175 D13 2.86064 0.00002 0.00152 -0.00048 0.00105 2.86168 D14 -1.25626 0.00002 0.00119 0.00019 0.00138 -1.25488 D15 0.78257 0.00000 0.00145 -0.00007 0.00138 0.78395 D16 -1.31251 0.00001 0.00136 -0.00055 0.00081 -1.31169 D17 0.85378 0.00002 0.00102 0.00012 0.00115 0.85493 D18 2.89261 -0.00000 0.00129 -0.00014 0.00115 2.89376 D19 0.71938 0.00000 0.00112 -0.00061 0.00050 0.71988 D20 2.88567 0.00000 0.00078 0.00006 0.00084 2.88651 D21 -1.35869 -0.00001 0.00104 -0.00021 0.00084 -1.35785 D22 -0.89945 0.00000 -0.00074 -0.00052 -0.00126 -0.90071 D23 -3.02241 0.00001 -0.00080 -0.00035 -0.00115 -3.02357 D24 1.17792 0.00001 -0.00047 -0.00061 -0.00108 1.17685 D25 -3.04021 -0.00001 -0.00051 -0.00092 -0.00143 -3.04164 D26 1.12001 -0.00000 -0.00057 -0.00075 -0.00132 1.11869 D27 -0.96284 -0.00000 -0.00024 -0.00100 -0.00125 -0.96408 D28 1.20373 0.00001 -0.00067 -0.00045 -0.00112 1.20262 D29 -0.91923 0.00001 -0.00073 -0.00028 -0.00101 -0.92024 D30 -3.00208 0.00001 -0.00040 -0.00053 -0.00093 -3.00301 D31 2.08643 0.00010 0.00575 0.00920 0.01495 2.10138 D32 -1.27370 -0.00003 -0.00185 0.00492 0.00307 -1.27063 D33 -2.04742 0.00009 0.00560 0.00942 0.01502 -2.03241 D34 0.87564 -0.00004 -0.00201 0.00515 0.00314 0.87877 D35 0.02234 0.00010 0.00536 0.00948 0.01484 0.03718 D36 2.94540 -0.00003 -0.00225 0.00520 0.00296 2.94836 D37 1.02942 0.00000 -0.00068 0.00032 -0.00036 1.02906 D38 -3.11471 0.00007 0.00043 -0.00010 0.00032 -3.11439 D39 -1.08659 0.00003 0.00005 -0.00005 0.00001 -1.08658 D40 3.13133 0.00000 -0.00158 0.00150 -0.00007 3.13125 D41 -1.04997 -0.00001 -0.00159 0.00148 -0.00011 -1.05008 D42 1.03964 0.00001 -0.00176 0.00152 -0.00023 1.03941 D43 0.96772 -0.00001 -0.00118 0.00083 -0.00035 0.96737 D44 3.06961 -0.00002 -0.00120 0.00081 -0.00039 3.06922 D45 -1.12397 0.00000 -0.00136 0.00086 -0.00051 -1.12447 D46 -1.07276 -0.00000 -0.00148 0.00092 -0.00056 -1.07332 D47 1.02913 -0.00001 -0.00149 0.00089 -0.00060 1.02853 D48 3.11874 0.00001 -0.00165 0.00094 -0.00072 3.11802 D49 -0.73479 -0.00001 0.00143 -0.00068 0.00075 -0.73404 D50 1.43800 0.00001 0.00111 -0.00013 0.00098 1.43898 D51 -2.78974 0.00001 0.00127 -0.00022 0.00104 -2.78869 D52 0.96294 0.00001 0.00040 -0.00047 -0.00007 0.96287 D53 3.07198 0.00001 0.00055 -0.00054 0.00001 3.07199 D54 -1.13285 -0.00000 0.00057 -0.00069 -0.00013 -1.13297 D55 3.04351 0.00001 0.00019 -0.00043 -0.00024 3.04327 D56 -1.13063 0.00001 0.00034 -0.00049 -0.00015 -1.13079 D57 0.94773 -0.00000 0.00036 -0.00065 -0.00029 0.94743 D58 -1.11330 0.00001 0.00036 -0.00035 0.00001 -1.11329 D59 0.99574 0.00001 0.00051 -0.00042 0.00010 0.99583 D60 3.07410 -0.00000 0.00053 -0.00057 -0.00004 3.07405 D61 -3.03673 0.00001 0.00048 0.00134 0.00182 -3.03491 D62 1.13487 0.00001 0.00073 0.00144 0.00218 1.13705 D63 -0.97421 0.00001 0.00024 0.00146 0.00170 -0.97251 D64 2.99254 -0.00005 -0.00327 -0.00235 -0.00562 2.98692 D65 -0.14755 -0.00007 -0.00401 -0.00210 -0.00611 -0.15366 D66 0.07097 0.00008 0.00440 0.00196 0.00636 0.07733 D67 -3.06913 0.00007 0.00366 0.00221 0.00588 -3.06325 D68 -1.00389 -0.00001 0.00009 0.00053 0.00062 -1.00326 D69 -3.12367 -0.00002 -0.00032 0.00044 0.00012 -3.12354 D70 1.08779 -0.00001 -0.00016 0.00069 0.00053 1.08832 D71 -3.01254 0.00001 -0.00196 0.00089 -0.00107 -3.01360 D72 1.15087 -0.00000 -0.00237 0.00080 -0.00157 1.14930 D73 -0.92086 0.00001 -0.00221 0.00105 -0.00116 -0.92202 D74 1.15361 0.00002 -0.00073 0.00079 0.00006 1.15367 D75 -0.96617 0.00001 -0.00114 0.00070 -0.00044 -0.96661 D76 -3.03790 0.00002 -0.00098 0.00095 -0.00003 -3.03793 D77 -1.27814 0.00002 -0.00347 -0.00032 -0.00380 -1.28194 D78 1.83430 -0.00002 -0.00176 -0.00018 -0.00194 1.83236 D79 0.80470 0.00004 -0.00221 -0.00043 -0.00264 0.80206 D80 -2.36605 -0.00000 -0.00050 -0.00028 -0.00078 -2.36683 D81 2.92407 0.00001 -0.00321 -0.00031 -0.00352 2.92055 D82 -0.24668 -0.00003 -0.00150 -0.00016 -0.00166 -0.24834 D83 -1.42266 0.00005 -0.00388 0.00028 -0.00359 -1.42625 D84 2.72960 0.00004 -0.00349 -0.00007 -0.00356 2.72604 D85 0.54494 -0.00002 -0.00290 0.00012 -0.00278 0.54216 D86 3.04025 -0.00000 -0.00216 0.00045 -0.00171 3.03855 D87 0.95736 0.00001 -0.00212 0.00056 -0.00156 0.95581 D88 -1.13020 0.00002 -0.00201 0.00056 -0.00144 -1.13164 D89 0.95805 -0.00004 -0.00203 0.00048 -0.00156 0.95649 D90 -1.12484 -0.00002 -0.00200 0.00058 -0.00141 -1.12625 D91 3.07078 -0.00001 -0.00188 0.00059 -0.00130 3.06948 D92 -1.14331 -0.00002 -0.00213 0.00046 -0.00167 -1.14497 D93 3.05699 -0.00000 -0.00209 0.00057 -0.00152 3.05547 D94 0.96942 0.00000 -0.00197 0.00057 -0.00140 0.96802 D95 -2.87385 0.00003 0.00194 0.00051 0.00245 -2.87140 D96 -0.74655 0.00001 0.00178 0.00051 0.00229 -0.74426 D97 1.33338 0.00000 0.00207 0.00048 0.00255 1.33593 D98 2.39345 0.00002 0.00153 0.00293 0.00446 2.39791 D99 -1.84989 0.00002 0.00153 0.00301 0.00454 -1.84535 D100 0.26481 0.00002 0.00152 0.00294 0.00446 0.26927 D101 -0.74963 0.00003 0.00226 0.00268 0.00494 -0.74468 D102 1.29022 0.00003 0.00226 0.00276 0.00502 1.29524 D103 -2.87826 0.00003 0.00225 0.00269 0.00494 -2.87332 D104 3.10243 -0.00006 0.00209 0.00003 0.00212 3.10455 D105 -0.00939 -0.00002 0.00033 -0.00012 0.00022 -0.00917 D106 -2.90307 -0.00005 -0.00434 -0.00326 -0.00760 -2.91067 D107 -0.83772 -0.00007 -0.00431 -0.00342 -0.00773 -0.84545 D108 1.28199 -0.00004 -0.00443 -0.00324 -0.00767 1.27432 Item Value Threshold Converged? Maximum Force 0.000130 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.051541 0.010000 NO RMS Displacement 0.007158 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546533 0.000000 3 O 1.444768 2.471084 0.000000 4 C 1.537492 2.566859 2.354834 0.000000 5 C 2.538987 1.535653 2.876362 3.906403 0.000000 6 N 2.458782 1.452798 3.732714 3.081718 2.462055 7 C 2.427098 2.916915 1.422996 3.692428 2.511932 8 C 2.542068 3.908693 3.003584 1.535789 5.080478 9 O 2.434340 3.093692 2.649882 1.420715 4.354875 10 C 2.907108 2.520887 2.420532 4.248197 1.534937 11 O 3.759437 2.383983 4.154357 4.927735 1.421725 12 C 3.549887 2.485322 4.794400 3.723876 3.524471 13 C 3.685113 4.307255 2.317323 4.630160 3.918578 14 O 2.909691 3.497347 2.344076 4.283378 2.921876 15 C 3.901512 5.087909 4.338363 2.535675 6.402351 16 O 2.893569 4.181345 3.649476 2.389644 5.237583 17 C 4.778609 3.820327 6.117775 4.920412 4.654709 18 O 3.903645 2.844321 4.957373 3.822385 3.952741 19 O 4.215415 4.614736 2.861910 4.940152 4.317018 20 O 4.484046 5.292420 3.158190 5.383766 4.872085 21 O 4.898222 6.226515 5.221791 3.744818 7.434406 22 H 1.095242 2.179300 2.076851 2.164538 2.868852 23 H 2.169562 1.094007 2.803048 2.705578 2.158548 24 H 2.149218 2.674708 3.296391 1.094472 4.168619 25 H 2.822823 2.156668 3.274494 4.289770 1.102332 26 H 2.854567 2.118602 4.134646 3.641121 2.703502 27 H 2.772268 4.270397 2.679200 2.163978 5.213874 28 H 2.429821 3.185995 2.091079 1.926759 4.173045 29 H 3.902933 3.477461 3.360548 5.304615 2.175544 30 H 3.284946 2.786578 2.691623 4.354808 2.155641 31 H 4.472657 3.229646 4.709157 5.754880 1.950586 32 H 3.447670 4.301529 2.679329 4.626982 3.869861 33 H 4.171925 5.119107 4.897217 2.731265 6.549888 34 H 4.236058 5.349023 4.426084 2.827476 6.648450 35 H 3.828446 5.150421 4.437654 3.202358 6.190580 36 H 5.365083 4.555257 6.723351 5.203036 5.569903 37 H 5.500534 4.327889 6.751853 5.801069 4.885878 38 H 4.784732 4.022440 6.174410 5.035841 4.758365 39 H 5.079179 5.575183 3.674123 5.702933 5.273943 40 H 5.722924 6.970253 6.101788 4.458216 8.249762 6 7 8 9 10 6 N 0.000000 7 C 4.222205 0.000000 8 C 4.320132 4.318806 0.000000 9 O 3.865325 3.986952 2.436997 0.000000 10 C 3.807698 1.529593 5.262222 4.408130 0.000000 11 O 2.866767 3.775625 6.255357 5.192869 2.443720 12 C 1.374543 5.398622 5.033582 4.237658 4.840697 13 C 5.681678 1.543204 5.021153 4.600411 2.587690 14 O 4.498413 1.395398 4.633440 4.938179 2.375739 15 C 5.345841 5.717804 1.524872 2.908188 6.602812 16 O 4.257258 4.722676 1.423699 3.649625 5.652774 17 C 2.443016 6.660192 6.027349 5.597759 6.100971 18 O 2.283315 5.660364 5.245362 3.915066 5.039900 19 O 6.062916 2.416297 5.516817 4.519062 2.909803 20 O 6.588466 2.417868 5.471662 5.476686 3.608739 21 O 6.449372 6.500343 2.358544 4.246491 7.572279 22 H 2.659254 2.733555 2.641767 3.357061 3.373468 23 H 2.049374 3.375804 4.205288 2.718081 2.823088 24 H 2.659302 4.521943 2.146620 2.029049 4.837837 25 H 2.664880 2.766989 5.248360 5.015031 2.157747 26 H 1.011091 4.456499 4.639670 4.637994 4.121552 27 H 4.960268 3.909155 1.102696 2.727028 5.081820 28 H 4.249400 3.353908 2.751105 0.973267 3.896675 29 H 4.621373 2.157239 6.238700 5.494487 1.096625 30 H 4.144855 2.156106 5.493160 4.162104 1.093503 31 H 3.703546 4.052898 7.008252 6.042303 2.641635 32 H 5.306005 1.918347 4.683873 5.257298 3.182788 33 H 5.101585 6.276839 2.155550 3.173094 6.975134 34 H 5.790195 5.829608 2.167027 2.635207 6.681434 35 H 5.200519 5.503518 1.919681 4.321406 6.537944 36 H 3.246097 7.425362 6.229384 5.791906 6.950079 37 H 3.058348 7.129822 6.995511 6.376339 6.359746 38 H 2.570599 6.660793 5.948988 5.947446 6.238270 39 H 7.019980 3.247040 6.119765 5.215463 3.834463 40 H 7.098552 7.414290 3.201697 4.841157 8.436766 11 12 13 14 15 11 O 0.000000 12 C 3.475851 0.000000 13 C 5.017878 6.778864 0.000000 14 O 4.244481 5.822856 2.383016 0.000000 15 C 7.460509 5.754339 6.270381 6.135054 0.000000 16 O 6.442648 5.081856 5.631710 4.631826 2.409657 17 C 4.472342 1.522574 8.111901 6.868190 6.652854 18 O 3.767030 1.221830 6.882085 6.340046 5.779313 19 O 5.166757 6.969413 1.341162 3.575356 6.581533 20 O 6.034137 7.763873 1.211698 2.660316 6.710487 21 O 8.594397 6.960365 6.934890 6.703083 1.433482 22 H 4.164298 3.902227 4.055075 2.653967 4.106078 23 H 2.567412 2.511560 4.534099 4.262030 5.168928 24 H 4.991736 3.007169 5.604755 5.020237 2.768424 25 H 2.080317 3.891271 4.242386 2.610637 6.658859 26 H 3.174916 2.055603 5.982007 4.416041 5.753019 27 H 6.483519 5.808894 4.322746 4.239556 2.144517 28 H 5.093630 4.803852 3.743633 4.434195 3.429756 29 H 2.754521 5.662791 2.879683 2.593312 7.622588 30 H 2.652509 4.945742 2.780040 3.315116 6.682910 31 H 0.970018 4.358721 5.195011 4.363909 8.281475 32 H 5.202306 6.627920 2.309761 0.975912 6.142301 33 H 7.475963 5.288376 7.005593 6.686587 1.100450 34 H 7.648450 6.117434 6.186013 6.456698 1.096255 35 H 7.412243 5.964145 6.269690 5.348396 2.393933 36 H 5.419080 2.140458 8.826112 7.701972 6.609702 37 H 4.389708 2.143311 8.581782 7.347898 7.674102 38 H 4.766794 2.204207 8.163992 6.647970 6.663894 39 H 6.110327 7.924519 1.874024 4.249617 7.098610 40 H 9.352119 7.468974 7.839482 7.654275 1.966041 16 17 18 19 20 16 O 0.000000 17 C 5.789024 0.000000 18 O 5.595151 2.405714 0.000000 19 O 6.369586 8.405005 6.840521 0.000000 20 O 5.953753 9.031315 7.954750 2.255893 0.000000 21 O 2.698083 7.731424 7.108277 7.391820 7.146949 22 H 2.436409 4.869625 4.526406 4.854739 4.629834 23 H 4.764784 4.011759 2.362404 4.520970 5.636037 24 H 2.607529 4.056811 3.156991 5.891978 6.396072 25 H 5.117662 4.757875 4.586513 4.917119 4.989508 26 H 4.267532 2.542141 3.163235 6.546077 6.768388 27 H 2.081673 6.902412 5.984177 4.863216 4.626398 28 H 3.987109 6.229510 4.512658 3.587533 4.629694 29 H 6.528959 6.812986 5.923928 3.258063 3.702399 30 H 6.115095 6.323314 4.875431 2.567739 3.945119 31 H 7.131814 5.211120 4.701913 5.390007 6.128495 32 H 4.685938 7.675172 7.120331 3.635272 2.143318 33 H 2.697515 6.028814 5.306106 7.286412 7.545460 34 H 3.360231 7.157674 5.933648 6.287905 6.677134 35 H 0.973401 6.584363 6.455023 7.026091 6.458781 36 H 6.038939 1.092760 2.632713 9.057152 9.753958 37 H 6.788722 1.095742 2.817241 8.819511 9.540192 38 H 5.458172 1.094956 3.301629 8.625016 8.977325 39 H 7.010186 9.366124 7.766335 0.976647 2.304627 40 H 3.511032 8.159403 7.553691 8.226080 8.070393 21 22 23 24 25 21 O 0.000000 22 H 4.856001 0.000000 23 H 6.444995 3.069524 0.000000 24 H 4.015034 2.595731 2.781900 0.000000 25 H 7.543462 2.714687 3.056696 4.514237 0.000000 26 H 6.699414 2.654222 2.951792 3.242468 2.478260 27 H 2.629081 2.888148 4.566760 3.056958 5.384761 28 H 4.616697 3.390615 2.843817 2.796426 4.866480 29 H 8.523687 4.197108 3.825050 5.885707 2.477100 30 H 7.762247 4.012913 2.647013 4.947595 3.058181 31 H 9.360135 4.762722 3.490522 5.880931 2.294227 32 H 6.533857 3.132905 5.018736 5.464362 3.572015 33 H 2.094679 4.370622 5.160673 2.509991 6.809259 34 H 2.102891 4.669025 5.228606 3.199005 7.057015 35 H 2.140733 3.359290 5.701804 3.402875 6.037326 36 H 7.684991 5.508066 4.601838 4.212209 5.741708 37 H 8.785055 5.627685 4.450860 5.009401 5.004614 38 H 7.591938 4.625704 4.476918 4.208714 4.611832 39 H 7.803755 5.672057 5.467900 6.698863 5.827207 40 H 0.968094 5.718285 7.117485 4.580633 8.388558 26 27 28 29 30 26 H 0.000000 27 H 5.265990 0.000000 28 H 4.979009 2.654135 0.000000 29 H 4.789025 5.990204 4.940848 0.000000 30 H 4.673227 5.311842 3.596423 1.777045 0.000000 31 H 3.834157 7.153056 5.853552 2.544779 2.960486 32 H 5.218475 4.100883 4.685339 3.351182 4.004560 33 H 5.518176 3.055916 3.919763 8.021799 7.043845 34 H 6.337601 2.452888 3.075800 7.719771 6.593731 35 H 5.175623 2.393741 4.652001 7.391278 6.995544 36 H 3.454358 7.192399 6.541049 7.734125 7.085745 37 H 3.120453 7.815197 6.938670 6.954495 6.547550 38 H 2.246284 6.821497 6.547786 6.894277 6.635533 39 H 7.491389 5.350045 4.250793 4.049225 3.499633 40 H 7.374633 3.551254 5.298039 9.413383 8.575559 31 32 33 34 35 31 H 0.000000 32 H 5.316009 0.000000 33 H 8.347917 6.818666 0.000000 34 H 8.481460 6.450098 1.785341 0.000000 35 H 8.089456 5.263544 2.750484 3.412074 0.000000 36 H 6.206217 8.460412 5.842100 7.093324 6.747157 37 H 5.016673 8.218202 7.076669 8.126504 7.613480 38 H 5.417129 7.416836 6.071540 7.310606 6.209550 39 H 6.282258 4.125793 7.884613 6.731216 7.583570 40 H 10.152735 7.500197 2.276506 2.435899 2.910432 36 37 38 39 40 36 H 0.000000 37 H 1.765650 0.000000 38 H 1.783808 1.778956 0.000000 39 H 9.999437 9.792560 9.578911 0.000000 40 H 7.989885 9.229632 8.051185 8.621113 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130151 0.124520 -0.294235 2 6 0 0.429062 -1.354180 0.046155 3 8 0 -1.193554 0.507143 0.140227 4 6 0 1.065658 1.101667 0.436444 5 6 0 -0.706528 -2.268435 -0.436341 6 7 0 1.698969 -1.753260 -0.535819 7 6 0 -2.259531 -0.295840 -0.353564 8 6 0 1.027691 2.500823 -0.195670 9 8 0 0.748952 1.160069 1.820177 10 6 0 -2.060138 -1.751872 0.070543 11 8 0 -0.434439 -3.576279 0.050294 12 6 0 2.756812 -2.208619 0.214504 13 6 0 -3.505219 0.387296 0.248986 14 8 0 -2.364685 -0.249190 -1.744211 15 6 0 1.942609 3.478893 0.533398 16 8 0 1.447923 2.373806 -1.549993 17 6 0 3.918086 -2.773392 -0.592160 18 8 0 2.773440 -2.168785 1.435571 19 8 0 -3.653144 0.171125 1.564320 20 8 0 -4.250373 1.074901 -0.414457 21 8 0 1.914896 4.685692 -0.239736 22 1 0 0.208987 0.283227 -1.375046 23 1 0 0.540638 -1.460465 1.129255 24 1 0 2.088546 0.719685 0.361209 25 1 0 -0.716739 -2.263497 -1.538615 26 1 0 1.732326 -1.884221 -1.537838 27 1 0 -0.003084 2.889793 -0.149386 28 1 0 -0.223038 1.177744 1.866785 29 1 0 -2.877501 -2.362553 -0.331418 30 1 0 -2.081735 -1.819326 1.161749 31 1 0 -1.093545 -4.177327 -0.330829 32 1 0 -2.855737 0.566010 -1.960365 33 1 0 2.960861 3.063569 0.574115 34 1 0 1.588634 3.644088 1.557697 35 1 0 1.651048 3.282250 -1.834563 36 1 0 4.854510 -2.414385 -0.158168 37 1 0 3.910412 -3.865616 -0.504765 38 1 0 3.887168 -2.507886 -1.653988 39 1 0 -4.443454 0.670890 1.846250 40 1 0 2.634881 5.257817 0.062755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2933819 0.2674858 0.1641083 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.5238689126 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34989284 A.U. after 10 cycles Convg = 0.5607D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000246764 RMS 0.000044011 Step number 31 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.43D+00 RLast= 3.69D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00086 0.00238 0.00270 0.00315 0.00449 Eigenvalues --- 0.00507 0.00529 0.00556 0.00822 0.01094 Eigenvalues --- 0.01185 0.01341 0.01427 0.01590 0.01691 Eigenvalues --- 0.02296 0.02582 0.02747 0.03054 0.03514 Eigenvalues --- 0.04145 0.04292 0.04328 0.04419 0.04655 Eigenvalues --- 0.04821 0.05031 0.05102 0.05198 0.05402 Eigenvalues --- 0.05682 0.05837 0.05999 0.06186 0.06326 Eigenvalues --- 0.07012 0.07260 0.07401 0.07475 0.07785 Eigenvalues --- 0.07898 0.08058 0.08390 0.09167 0.11131 Eigenvalues --- 0.11446 0.12098 0.13474 0.14564 0.15348 Eigenvalues --- 0.15567 0.15819 0.15885 0.15998 0.16010 Eigenvalues --- 0.16041 0.16122 0.16163 0.16318 0.16669 Eigenvalues --- 0.17238 0.17650 0.17883 0.18717 0.19325 Eigenvalues --- 0.19890 0.20505 0.21390 0.21934 0.23655 Eigenvalues --- 0.24710 0.24899 0.25314 0.26242 0.26604 Eigenvalues --- 0.27172 0.27318 0.28313 0.29065 0.30774 Eigenvalues --- 0.31125 0.34091 0.34269 0.34315 0.34390 Eigenvalues --- 0.34397 0.34476 0.34535 0.34546 0.34573 Eigenvalues --- 0.34607 0.34676 0.34717 0.35847 0.37283 Eigenvalues --- 0.38172 0.39030 0.41319 0.41365 0.41639 Eigenvalues --- 0.42013 0.42634 0.45161 0.51296 0.51336 Eigenvalues --- 0.51404 0.51519 0.52453 0.61576 0.65501 Eigenvalues --- 0.72032 0.82502 0.93958 1.009811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.200 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.26811 -1.32891 0.17824 -0.24368 -0.18555 DIIS coeff's: 0.08665 0.18043 0.04471 Cosine: 0.974 > 0.500 Length: 1.306 GDIIS step was calculated using 8 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.01371630 RMS(Int)= 0.00011918 Iteration 2 RMS(Cart)= 0.00016235 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92252 0.00002 -0.00074 -0.00014 -0.00088 2.92164 R2 2.73022 0.00005 0.00031 0.00012 0.00042 2.73064 R3 2.90544 -0.00009 -0.00006 -0.00034 -0.00040 2.90504 R4 2.06971 -0.00000 -0.00005 0.00010 0.00005 2.06976 R5 2.90196 0.00001 0.00048 -0.00034 0.00014 2.90210 R6 2.74539 0.00001 0.00026 -0.00011 0.00015 2.74554 R7 2.06737 0.00000 -0.00006 0.00002 -0.00004 2.06734 R8 2.68907 0.00018 -0.00037 0.00036 -0.00001 2.68906 R9 2.90222 0.00000 0.00018 -0.00026 -0.00009 2.90213 R10 2.68476 -0.00003 0.00015 -0.00003 0.00011 2.68488 R11 2.06825 0.00001 0.00005 0.00006 0.00011 2.06836 R12 2.90061 -0.00000 -0.00020 0.00001 -0.00019 2.90042 R13 2.68667 -0.00002 0.00016 -0.00018 -0.00003 2.68664 R14 2.08311 0.00002 -0.00004 0.00004 0.00001 2.08311 R15 2.59751 0.00015 0.00050 0.00042 0.00091 2.59842 R16 1.91069 0.00003 0.00004 0.00010 0.00013 1.91082 R17 2.89051 -0.00015 -0.00000 0.00011 0.00011 2.89062 R18 2.91623 -0.00004 0.00043 -0.00020 0.00023 2.91647 R19 2.63692 -0.00009 0.00062 -0.00008 0.00054 2.63746 R20 2.88159 -0.00002 -0.00015 0.00009 -0.00007 2.88152 R21 2.69040 -0.00002 0.00016 -0.00016 -0.00000 2.69040 R22 2.08379 0.00001 -0.00013 0.00003 -0.00010 2.08369 R23 1.83921 -0.00002 0.00002 -0.00002 0.00001 1.83922 R24 2.07232 0.00001 0.00001 -0.00001 0.00001 2.07233 R25 2.06642 -0.00001 0.00002 0.00003 0.00005 2.06647 R26 1.83307 -0.00000 -0.00000 -0.00002 -0.00002 1.83305 R27 2.87725 0.00003 -0.00033 0.00012 -0.00020 2.87705 R28 2.30892 -0.00004 -0.00020 -0.00013 -0.00034 2.30859 R29 2.53443 0.00011 -0.00037 0.00020 -0.00017 2.53426 R30 2.28978 0.00004 -0.00000 0.00001 0.00000 2.28978 R31 1.84421 0.00008 -0.00012 0.00014 0.00002 1.84422 R32 2.70889 -0.00004 -0.00020 -0.00015 -0.00035 2.70854 R33 2.07955 0.00001 0.00011 0.00003 0.00014 2.07969 R34 2.07162 0.00002 0.00001 0.00003 0.00003 2.07165 R35 1.83946 -0.00001 -0.00000 -0.00005 -0.00005 1.83941 R36 2.06502 -0.00001 -0.00003 -0.00004 -0.00007 2.06494 R37 2.07065 -0.00000 0.00009 0.00001 0.00010 2.07075 R38 2.06917 0.00001 0.00000 0.00002 0.00002 2.06919 R39 1.84560 0.00007 -0.00025 0.00015 -0.00010 1.84549 R40 1.82943 0.00001 0.00004 0.00000 0.00004 1.82947 A1 1.94348 0.00000 -0.00064 -0.00046 -0.00110 1.94238 A2 1.96651 0.00003 0.00022 0.00032 0.00054 1.96705 A3 1.91967 -0.00000 0.00057 0.00025 0.00082 1.92048 A4 1.81961 -0.00003 0.00013 0.00008 0.00022 1.81983 A5 1.90109 0.00001 -0.00030 -0.00003 -0.00032 1.90077 A6 1.91037 -0.00001 -0.00004 -0.00019 -0.00023 1.91014 A7 1.93602 -0.00000 -0.00036 -0.00052 -0.00088 1.93514 A8 1.92136 0.00002 -0.00009 0.00027 0.00018 1.92154 A9 1.90764 -0.00001 0.00045 0.00017 0.00062 1.90826 A10 1.93583 -0.00001 0.00067 0.00023 0.00090 1.93673 A11 1.90566 0.00001 -0.00025 0.00012 -0.00013 1.90553 A12 1.85538 -0.00002 -0.00041 -0.00026 -0.00067 1.85471 A13 2.01811 -0.00008 -0.00030 -0.00006 -0.00037 2.01774 A14 1.94804 0.00003 0.00011 -0.00021 -0.00010 1.94794 A15 1.93195 0.00001 0.00002 0.00021 0.00023 1.93218 A16 1.89040 -0.00001 -0.00033 -0.00006 -0.00039 1.89000 A17 1.93683 -0.00004 0.00008 -0.00021 -0.00013 1.93670 A18 1.88891 0.00001 0.00001 -0.00013 -0.00012 1.88879 A19 1.86465 0.00000 0.00010 0.00042 0.00052 1.86516 A20 1.92624 0.00000 -0.00029 -0.00035 -0.00065 1.92560 A21 1.87402 0.00000 -0.00002 0.00017 0.00015 1.87417 A22 1.89480 0.00001 -0.00020 0.00003 -0.00018 1.89462 A23 1.94477 -0.00001 0.00009 -0.00005 0.00004 1.94481 A24 1.89709 0.00000 0.00049 0.00017 0.00066 1.89775 A25 1.92640 -0.00000 -0.00009 0.00004 -0.00005 1.92636 A26 2.14724 -0.00004 -0.00120 -0.00048 -0.00175 2.14548 A27 2.05038 0.00002 -0.00114 0.00009 -0.00112 2.04927 A28 2.06312 0.00000 -0.00083 -0.00041 -0.00131 2.06181 A29 1.92121 0.00002 0.00039 0.00006 0.00045 1.92166 A30 1.79199 -0.00014 0.00030 -0.00022 0.00008 1.79207 A31 1.96428 0.00010 -0.00015 0.00014 -0.00001 1.96428 A32 2.00242 0.00010 0.00092 -0.00045 0.00046 2.00289 A33 1.89438 -0.00008 -0.00079 0.00028 -0.00051 1.89387 A34 1.88967 0.00002 -0.00060 0.00016 -0.00043 1.88923 A35 1.95274 -0.00004 -0.00028 -0.00002 -0.00029 1.95245 A36 1.87859 0.00004 0.00005 -0.00029 -0.00024 1.87835 A37 1.90413 -0.00000 -0.00008 -0.00011 -0.00019 1.90394 A38 1.91234 -0.00001 0.00013 0.00019 0.00032 1.91266 A39 1.89077 0.00001 0.00024 0.00023 0.00047 1.89124 A40 1.92550 -0.00001 -0.00007 -0.00000 -0.00007 1.92543 A41 1.84421 -0.00000 0.00001 0.00009 0.00010 1.84431 A42 1.92170 0.00001 -0.00009 0.00013 0.00004 1.92174 A43 1.92713 0.00000 0.00056 -0.00019 0.00037 1.92750 A44 1.90307 -0.00002 -0.00013 -0.00030 -0.00043 1.90264 A45 1.90848 -0.00001 -0.00001 -0.00005 -0.00006 1.90842 A46 1.91010 0.00002 0.00016 0.00024 0.00040 1.91050 A47 1.89305 0.00000 -0.00050 0.00017 -0.00033 1.89272 A48 1.88123 -0.00000 0.00001 0.00000 0.00001 1.88124 A49 2.00496 -0.00002 -0.00020 -0.00017 -0.00037 2.00459 A50 2.14743 0.00002 -0.00004 0.00018 0.00015 2.14757 A51 2.13080 -0.00000 0.00023 -0.00001 0.00022 2.13102 A52 1.98298 -0.00025 0.00040 -0.00041 -0.00001 1.98297 A53 2.13391 0.00016 0.00016 0.00003 0.00020 2.13411 A54 2.16594 0.00009 -0.00055 0.00036 -0.00019 2.16575 A55 1.86145 -0.00004 0.00035 -0.00020 0.00015 1.86160 A56 1.84472 -0.00000 -0.00002 -0.00012 -0.00014 1.84458 A57 1.90794 -0.00001 -0.00012 0.00007 -0.00005 1.90789 A58 1.92800 -0.00001 -0.00011 0.00002 -0.00009 1.92791 A59 1.93433 0.00000 -0.00013 0.00003 -0.00010 1.93422 A60 1.95070 0.00002 0.00046 0.00003 0.00049 1.95119 A61 1.89766 0.00000 -0.00009 -0.00003 -0.00011 1.89755 A62 1.83013 0.00001 0.00064 -0.00025 0.00039 1.83051 A63 1.89791 0.00001 -0.00002 0.00010 0.00008 1.89799 A64 1.89879 -0.00001 0.00020 -0.00008 0.00012 1.89891 A65 1.98482 -0.00001 -0.00021 -0.00020 -0.00041 1.98441 A66 1.87738 0.00001 -0.00003 0.00018 0.00015 1.87753 A67 1.90675 -0.00000 0.00013 0.00007 0.00020 1.90695 A68 1.89531 0.00001 -0.00006 -0.00005 -0.00011 1.89520 A69 1.86490 0.00005 -0.00031 0.00023 -0.00009 1.86482 A70 1.89086 -0.00000 0.00020 -0.00013 0.00007 1.89093 D1 0.87830 0.00003 0.00213 0.00220 0.00433 0.88263 D2 3.02759 0.00002 0.00267 0.00232 0.00499 3.03258 D3 -1.22385 0.00001 0.00238 0.00227 0.00465 -1.21921 D4 2.91571 0.00001 0.00202 0.00221 0.00423 2.91994 D5 -1.21818 0.00001 0.00256 0.00233 0.00489 -1.21329 D6 0.81356 -0.00001 0.00227 0.00228 0.00455 0.81811 D7 -1.23089 0.00002 0.00253 0.00237 0.00490 -1.22599 D8 0.91840 0.00002 0.00308 0.00249 0.00556 0.92397 D9 2.95014 0.00000 0.00279 0.00243 0.00522 2.95536 D10 -0.96830 0.00001 -0.00138 -0.00088 -0.00226 -0.97055 D11 -3.09341 -0.00001 -0.00138 -0.00107 -0.00245 -3.09586 D12 1.15175 0.00001 -0.00127 -0.00088 -0.00215 1.14960 D13 2.86168 0.00003 0.00250 0.00104 0.00355 2.86523 D14 -1.25488 0.00000 0.00271 0.00077 0.00348 -1.25140 D15 0.78395 0.00001 0.00264 0.00136 0.00400 0.78795 D16 -1.31169 0.00002 0.00194 0.00072 0.00265 -1.30904 D17 0.85493 0.00000 0.00214 0.00045 0.00259 0.85752 D18 2.89376 0.00000 0.00207 0.00104 0.00311 2.89687 D19 0.71988 0.00001 0.00165 0.00064 0.00229 0.72218 D20 2.88651 -0.00001 0.00185 0.00037 0.00222 2.88873 D21 -1.35785 -0.00001 0.00178 0.00096 0.00274 -1.35510 D22 -0.90071 0.00000 -0.00152 -0.00195 -0.00347 -0.90417 D23 -3.02357 0.00001 -0.00144 -0.00178 -0.00322 -3.02679 D24 1.17685 0.00001 -0.00122 -0.00193 -0.00315 1.17370 D25 -3.04164 -0.00001 -0.00162 -0.00209 -0.00371 -3.04534 D26 1.11869 -0.00001 -0.00154 -0.00192 -0.00346 1.11523 D27 -0.96408 -0.00001 -0.00132 -0.00207 -0.00339 -0.96747 D28 1.20262 0.00000 -0.00136 -0.00198 -0.00334 1.19928 D29 -0.92024 0.00001 -0.00128 -0.00181 -0.00309 -0.92333 D30 -3.00301 0.00001 -0.00106 -0.00196 -0.00302 -3.00604 D31 2.10138 0.00007 0.01677 0.01023 0.02700 2.12838 D32 -1.27063 -0.00003 0.00046 0.00616 0.00662 -1.26401 D33 -2.03241 0.00008 0.01671 0.00992 0.02662 -2.00578 D34 0.87877 -0.00003 0.00040 0.00584 0.00624 0.88501 D35 0.03718 0.00008 0.01652 0.01003 0.02655 0.06373 D36 2.94836 -0.00002 0.00022 0.00595 0.00617 2.95453 D37 1.02906 0.00002 0.00002 -0.00072 -0.00070 1.02836 D38 -3.11439 0.00006 0.00147 -0.00135 0.00012 -3.11428 D39 -1.08658 0.00005 0.00086 -0.00121 -0.00035 -1.08694 D40 3.13125 -0.00001 -0.00069 0.00128 0.00060 3.13185 D41 -1.05008 -0.00001 -0.00066 0.00132 0.00066 -1.04943 D42 1.03941 0.00000 -0.00076 0.00108 0.00032 1.03973 D43 0.96737 -0.00001 -0.00086 0.00132 0.00046 0.96784 D44 3.06922 -0.00001 -0.00083 0.00136 0.00052 3.06975 D45 -1.12447 -0.00000 -0.00093 0.00112 0.00019 -1.12429 D46 -1.07332 -0.00000 -0.00103 0.00101 -0.00002 -1.07334 D47 1.02853 -0.00000 -0.00100 0.00104 0.00004 1.02857 D48 3.11802 0.00001 -0.00110 0.00081 -0.00029 3.11773 D49 -0.73404 -0.00001 0.00102 -0.00087 0.00016 -0.73388 D50 1.43898 -0.00000 0.00124 -0.00114 0.00010 1.43909 D51 -2.78869 -0.00001 0.00135 -0.00115 0.00020 -2.78849 D52 0.96287 0.00002 -0.00019 0.00052 0.00034 0.96320 D53 3.07199 0.00002 0.00011 0.00042 0.00053 3.07252 D54 -1.13297 0.00001 -0.00025 0.00033 0.00009 -1.13289 D55 3.04327 0.00002 -0.00034 0.00046 0.00012 3.04340 D56 -1.13079 0.00002 -0.00004 0.00036 0.00032 -1.13047 D57 0.94743 0.00001 -0.00040 0.00027 -0.00013 0.94731 D58 -1.11329 0.00001 -0.00006 0.00060 0.00053 -1.11276 D59 0.99583 0.00001 0.00024 0.00049 0.00073 0.99656 D60 3.07405 -0.00000 -0.00012 0.00041 0.00028 3.07434 D61 -3.03491 0.00000 0.00224 0.00119 0.00343 -3.03148 D62 1.13705 0.00001 0.00256 0.00155 0.00411 1.14116 D63 -0.97251 0.00001 0.00194 0.00134 0.00328 -0.96922 D64 2.98692 -0.00003 -0.00733 -0.00139 -0.00871 2.97821 D65 -0.15366 -0.00005 -0.00844 -0.00185 -0.01029 -0.16395 D66 0.07733 0.00007 0.00913 0.00266 0.01178 0.08911 D67 -3.06325 0.00005 0.00802 0.00219 0.01020 -3.05305 D68 -1.00326 -0.00004 0.00068 0.00089 0.00156 -1.00170 D69 -3.12354 -0.00004 0.00004 0.00107 0.00112 -3.12243 D70 1.08832 -0.00005 0.00057 0.00075 0.00131 1.08964 D71 -3.01360 0.00006 -0.00053 0.00140 0.00087 -3.01273 D72 1.14930 0.00006 -0.00116 0.00159 0.00042 1.14972 D73 -0.92202 0.00005 -0.00064 0.00126 0.00062 -0.92140 D74 1.15367 0.00004 0.00021 0.00129 0.00150 1.15517 D75 -0.96661 0.00003 -0.00042 0.00147 0.00105 -0.96556 D76 -3.03793 0.00003 0.00010 0.00115 0.00125 -3.03668 D77 -1.28194 0.00009 -0.00355 0.00016 -0.00339 -1.28533 D78 1.83236 -0.00002 -0.00272 -0.00065 -0.00337 1.82899 D79 0.80206 0.00008 -0.00242 -0.00014 -0.00256 0.79950 D80 -2.36683 -0.00004 -0.00159 -0.00095 -0.00254 -2.36937 D81 2.92055 0.00005 -0.00326 0.00004 -0.00323 2.91732 D82 -0.24834 -0.00006 -0.00243 -0.00078 -0.00321 -0.25155 D83 -1.42625 0.00010 0.00314 -0.00068 0.00246 -1.42379 D84 2.72604 0.00006 0.00331 -0.00105 0.00226 2.72830 D85 0.54216 -0.00002 0.00307 -0.00077 0.00230 0.54445 D86 3.03855 0.00001 -0.00297 0.00167 -0.00130 3.03724 D87 0.95581 0.00001 -0.00274 0.00166 -0.00108 0.95473 D88 -1.13164 0.00002 -0.00249 0.00164 -0.00086 -1.13250 D89 0.95649 -0.00002 -0.00294 0.00192 -0.00103 0.95546 D90 -1.12625 -0.00001 -0.00271 0.00191 -0.00080 -1.12706 D91 3.06948 -0.00000 -0.00247 0.00189 -0.00058 3.06890 D92 -1.14497 -0.00001 -0.00308 0.00167 -0.00142 -1.14639 D93 3.05547 -0.00001 -0.00285 0.00166 -0.00119 3.05428 D94 0.96802 0.00000 -0.00261 0.00164 -0.00097 0.96705 D95 -2.87140 0.00001 0.00374 -0.00085 0.00288 -2.86852 D96 -0.74426 -0.00001 0.00351 -0.00094 0.00257 -0.74169 D97 1.33593 -0.00000 0.00384 -0.00054 0.00330 1.33923 D98 2.39791 0.00001 0.00445 0.00346 0.00791 2.40582 D99 -1.84535 0.00002 0.00451 0.00369 0.00819 -1.83716 D100 0.26927 0.00001 0.00444 0.00344 0.00787 0.27715 D101 -0.74468 0.00003 0.00554 0.00393 0.00947 -0.73521 D102 1.29524 0.00004 0.00560 0.00415 0.00976 1.30500 D103 -2.87332 0.00003 0.00553 0.00390 0.00944 -2.86389 D104 3.10455 -0.00013 0.00087 -0.00112 -0.00025 3.10430 D105 -0.00917 -0.00001 0.00001 -0.00028 -0.00027 -0.00944 D106 -2.91067 -0.00003 -0.01294 -0.00109 -0.01403 -2.92470 D107 -0.84545 -0.00004 -0.01316 -0.00106 -0.01422 -0.85967 D108 1.27432 -0.00002 -0.01305 -0.00105 -0.01410 1.26023 Item Value Threshold Converged? Maximum Force 0.000247 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.096224 0.010000 NO RMS Displacement 0.013692 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546066 0.000000 3 O 1.444992 2.469951 0.000000 4 C 1.537280 2.566758 2.355039 0.000000 5 C 2.537891 1.535726 2.876006 3.906216 0.000000 6 N 2.458611 1.452875 3.732449 3.079098 2.462938 7 C 2.427005 2.916379 1.422992 3.692456 2.511934 8 C 2.541768 3.908824 3.001922 1.535743 5.079089 9 O 2.434405 3.092008 2.651705 1.420775 4.355906 10 C 2.907003 2.520297 2.420953 4.249430 1.534838 11 O 3.758831 2.384163 4.154406 4.928766 1.421710 12 C 3.560168 2.484628 4.799646 3.742423 3.513538 13 C 3.685357 4.306318 2.317492 4.630723 3.918843 14 O 2.909784 3.498581 2.344302 4.282461 2.922430 15 C 3.901035 5.087811 4.337369 2.535357 6.401424 16 O 2.892651 4.182359 3.646411 2.389393 5.234843 17 C 4.786791 3.819203 6.122375 4.935373 4.644010 18 O 3.919499 2.843602 4.965719 3.855069 3.936742 19 O 4.217371 4.613668 2.863967 4.944368 4.316607 20 O 4.483116 5.291489 3.156998 5.381793 4.872954 21 O 4.897559 6.226324 5.220207 3.744273 7.432570 22 H 1.095269 2.179505 2.076834 2.164201 2.865892 23 H 2.169592 1.093987 2.800045 2.708019 2.158500 24 H 2.148783 2.676077 3.296803 1.094529 4.169011 25 H 2.819955 2.156602 3.273409 4.286747 1.102334 26 H 2.850874 2.118041 4.133227 3.632969 2.706041 27 H 2.771943 4.269374 2.676763 2.163757 5.211783 28 H 2.430046 3.183165 2.093321 1.926887 4.173593 29 H 3.902485 3.477231 3.360821 5.305387 2.175727 30 H 3.286039 2.785456 2.693078 4.358300 2.155257 31 H 4.471697 3.229637 4.710119 5.755566 1.950570 32 H 3.446496 4.301657 2.678543 4.624140 3.870168 33 H 4.170854 5.119021 4.896088 2.730386 6.548793 34 H 4.235888 5.348418 4.425879 2.827439 6.648287 35 H 3.828085 5.151410 4.435670 3.201978 6.188187 36 H 5.383978 4.557267 6.737278 5.231535 5.560748 37 H 5.500919 4.321519 6.747799 5.814539 4.863127 38 H 4.787941 4.022795 6.177382 5.036245 4.757874 39 H 5.080620 5.573847 3.675464 5.706333 5.273679 40 H 5.724068 6.972685 6.099506 4.459124 8.250322 6 7 8 9 10 6 N 0.000000 7 C 4.223566 0.000000 8 C 4.320507 4.316370 0.000000 9 O 3.858954 3.989349 2.436901 0.000000 10 C 3.808020 1.529650 5.261231 4.411810 0.000000 11 O 2.865956 3.775647 6.255267 5.195031 2.443657 12 C 1.375025 5.397956 5.058141 4.246958 4.831153 13 C 5.682293 1.543327 5.018725 4.603868 2.588227 14 O 4.503033 1.395683 4.629789 4.939672 2.375576 15 C 5.344209 5.716201 1.524836 2.907930 6.602927 16 O 4.261207 4.717897 1.423698 3.649454 5.649472 17 C 2.443035 6.659535 6.050875 5.604228 6.091506 18 O 2.283682 5.658105 5.284224 3.938350 5.024746 19 O 6.062268 2.416320 5.518714 4.526664 2.909368 20 O 6.589720 2.418112 5.465839 5.477577 3.610004 21 O 6.449043 6.497615 2.358242 4.246339 7.571104 22 H 2.662162 2.732192 2.642050 3.357242 3.371246 23 H 2.048929 3.372724 4.207030 2.717453 2.820656 24 H 2.656166 4.522149 2.146535 2.029522 4.839734 25 H 2.667282 2.767292 5.244152 5.013816 2.158152 26 H 1.011161 4.458569 4.633841 4.628617 4.123761 27 H 4.960471 3.905976 1.102644 2.726621 5.079745 28 H 4.243474 3.356804 2.751129 0.973272 3.899998 29 H 4.622502 2.157250 6.236868 5.498264 1.096628 30 H 4.143293 2.156468 5.494540 4.168170 1.093527 31 H 3.702096 4.054146 7.007235 6.045681 2.643461 32 H 5.309436 1.918702 4.677618 5.257306 3.183168 33 H 5.098968 6.275176 2.155539 3.172151 6.975301 34 H 5.786894 5.829244 2.166942 2.635187 6.682828 35 H 5.203931 5.499790 1.919931 4.321240 6.535352 36 H 3.248357 7.432038 6.272945 5.806069 6.942637 37 H 3.055155 7.116293 7.014358 6.386842 6.338083 38 H 2.570930 6.664833 5.956022 5.941094 6.238202 39 H 7.019118 3.246996 6.120718 5.222247 3.834362 40 H 7.102518 7.411126 3.202802 4.839279 8.436068 11 12 13 14 15 11 O 0.000000 12 C 3.453914 0.000000 13 C 5.018269 6.777737 0.000000 14 O 4.244690 5.825912 2.382971 0.000000 15 C 7.461216 5.780828 6.269088 6.131750 0.000000 16 O 6.441317 5.111797 5.626668 4.625070 2.409898 17 C 4.450585 1.522468 8.111017 6.871411 6.678588 18 O 3.735476 1.221652 6.879243 6.341465 5.824855 19 O 5.166218 6.965512 1.341070 3.575010 6.585432 20 O 6.035343 7.764735 1.211700 2.660634 6.705244 21 O 8.594051 6.988841 6.932249 6.698326 1.433297 22 H 4.161618 3.916413 4.054414 2.652403 4.105830 23 H 2.568854 2.509883 4.529938 4.261102 5.171325 24 H 4.993882 3.032502 5.605648 5.018831 2.767982 25 H 2.080272 3.883247 4.243223 2.611525 6.654647 26 H 3.176769 2.055314 5.983690 4.421411 5.744495 27 H 6.482295 5.828849 4.319165 4.235975 2.144797 28 H 5.094696 4.808418 3.747734 4.436740 3.429796 29 H 2.754634 5.650679 2.880436 2.592469 7.621962 30 H 2.652020 4.933527 2.780802 3.315252 6.685875 31 H 0.970008 4.334920 5.197582 4.363912 8.281463 32 H 5.202577 6.632420 2.310401 0.975920 6.136299 33 H 7.476753 5.317222 7.004477 6.683007 1.100523 34 H 7.649907 6.139387 6.186200 6.454864 1.096272 35 H 7.411006 5.994681 6.265750 5.342596 2.393631 36 H 5.392582 2.140392 8.832395 7.715549 6.657013 37 H 4.357051 2.143345 8.568724 7.333684 7.700402 38 H 4.760772 2.203838 8.167474 6.657245 6.667449 39 H 6.110068 7.920913 1.873847 4.249207 7.101626 40 H 9.354624 7.503734 7.834213 7.650323 1.965941 16 17 18 19 20 16 O 0.000000 17 C 5.819736 0.000000 18 O 5.637523 2.405614 0.000000 19 O 6.368713 8.401171 6.834133 0.000000 20 O 5.945217 9.032745 7.954374 2.255702 0.000000 21 O 2.697577 7.760846 7.154866 7.394533 7.139935 22 H 2.435456 4.882447 4.545238 4.855627 4.628268 23 H 4.768000 4.010496 2.359840 4.516571 5.631771 24 H 2.607168 4.075899 3.201580 5.896867 6.394233 25 H 5.111495 4.749328 4.574397 4.917192 4.991186 26 H 4.263995 2.541328 3.162778 6.546636 6.770777 27 H 2.081582 6.922311 6.015525 4.863586 4.619562 28 H 3.986905 6.232606 4.525871 3.595210 4.631644 29 H 6.524192 6.800632 5.904214 3.257100 3.704602 30 H 6.114348 6.311335 4.856510 2.567675 3.946355 31 H 7.128146 5.185275 4.668207 5.392018 6.131979 32 H 4.676139 7.680097 7.124417 3.635852 2.144197 33 H 2.698176 6.056633 5.357033 7.290527 7.540539 34 H 3.360358 7.178431 5.974532 6.293488 6.673433 35 H 0.973375 6.616596 6.499326 7.026482 6.451083 36 H 6.094265 1.092720 2.630170 9.057469 9.764730 37 H 6.810013 1.095792 2.820899 8.806643 9.527580 38 H 5.472711 1.094966 3.300469 8.625448 8.982963 39 H 7.008348 9.362671 7.760438 0.976593 2.304260 40 H 3.516427 8.197258 7.606999 8.225262 8.060200 21 22 23 24 25 21 O 0.000000 22 H 4.855667 0.000000 23 H 6.446928 3.070270 0.000000 24 H 4.013913 2.593996 2.788612 0.000000 25 H 7.538288 2.709291 3.056718 4.510735 0.000000 26 H 6.692017 2.652502 2.951461 3.231307 2.482567 27 H 2.629870 2.889385 4.565551 3.056765 5.380867 28 H 4.617093 3.391543 2.839317 2.796824 4.865852 29 H 8.521432 4.194082 3.823124 5.886988 2.478186 30 H 7.763971 4.012139 2.643602 4.952256 3.058265 31 H 9.358607 4.758465 3.492190 5.881949 2.293046 32 H 6.526154 3.130422 5.016605 5.460814 3.572569 33 H 2.094504 4.369349 5.164418 2.508869 6.804375 34 H 2.103082 4.669227 5.229847 3.199118 7.053930 35 H 2.139967 3.359224 5.704819 3.401506 6.031555 36 H 7.739726 5.535624 4.599148 4.246045 5.737730 37 H 8.812328 5.627671 4.450975 5.030224 4.979301 38 H 7.599319 4.634298 4.475826 4.206839 4.614570 39 H 7.805586 5.672664 5.463079 6.702988 5.827523 40 H 0.968115 5.721163 7.121377 4.583277 8.386590 26 27 28 29 30 26 H 0.000000 27 H 5.261872 0.000000 28 H 4.971617 2.653842 0.000000 29 H 4.792844 5.987429 4.944532 0.000000 30 H 4.673670 5.311569 3.601400 1.776856 0.000000 31 H 3.835164 7.151475 5.856614 2.546993 2.962848 32 H 5.222300 4.094952 4.686968 3.351586 4.005259 33 H 5.507536 3.056097 3.919135 8.021214 7.047094 34 H 6.328571 2.452831 3.075994 7.720794 6.597922 35 H 5.171681 2.395230 4.652405 7.387173 6.995515 36 H 3.458771 7.230989 6.550953 7.722959 7.072859 37 H 3.110876 7.828488 6.942644 6.926824 6.527342 38 H 2.248503 6.828990 6.542644 6.894768 6.632185 39 H 7.491831 5.349489 4.257605 4.048936 3.499846 40 H 7.372205 3.550172 5.295310 9.411661 8.576913 31 32 33 34 35 31 H 0.000000 32 H 5.316621 0.000000 33 H 8.347610 6.812400 0.000000 34 H 8.483081 6.445871 1.785342 0.000000 35 H 8.085920 5.254693 2.749926 3.411940 0.000000 36 H 6.175568 8.477580 5.892795 7.131740 6.806281 37 H 4.975717 8.205734 7.108085 8.150656 7.636804 38 H 5.409325 7.426133 6.072855 7.310434 6.224028 39 H 6.284852 4.126346 7.887929 6.736010 7.583035 40 H 10.153982 7.492432 2.280789 2.431016 2.916075 36 37 38 39 40 36 H 0.000000 37 H 1.765754 0.000000 38 H 1.783909 1.778936 0.000000 39 H 10.000577 9.779944 9.579474 0.000000 40 H 8.054131 9.267676 8.065324 8.618344 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128956 0.133575 -0.295059 2 6 0 0.472109 -1.335410 0.043539 3 8 0 -1.205239 0.474945 0.142424 4 6 0 1.035560 1.138017 0.434596 5 6 0 -0.634443 -2.282198 -0.443894 6 7 0 1.755577 -1.694346 -0.535013 7 6 0 -2.246973 -0.358327 -0.352907 8 6 0 0.950557 2.536759 -0.193736 9 8 0 0.722625 1.183090 1.819747 10 6 0 -2.003115 -1.809439 0.064988 11 8 0 -0.322543 -3.583235 0.037021 12 6 0 2.813785 -2.147746 0.216864 13 6 0 -3.512268 0.284839 0.253084 14 8 0 -2.355408 -0.309936 -1.743531 15 6 0 1.837375 3.541185 0.534143 16 8 0 1.368608 2.426043 -1.550162 17 6 0 3.990182 -2.680236 -0.589644 18 8 0 2.819756 -2.128583 1.438351 19 8 0 -3.654335 0.056592 1.566930 20 8 0 -4.276941 0.954542 -0.406452 21 8 0 1.769647 4.747769 -0.236511 22 1 0 0.200517 0.296109 -1.375835 23 1 0 0.583979 -1.440834 1.126673 24 1 0 2.069764 0.788872 0.353880 25 1 0 -0.643935 -2.272578 -1.546145 26 1 0 1.796351 -1.816425 -1.537949 27 1 0 -0.091858 2.892475 -0.142161 28 1 0 -0.249241 1.169629 1.870277 29 1 0 -2.801699 -2.442991 -0.339324 30 1 0 -2.022288 -1.882591 1.155897 31 1 0 -0.960652 -4.202994 -0.349800 32 1 0 -2.869364 0.491914 -1.956383 33 1 0 2.868190 3.157435 0.570327 34 1 0 1.482225 3.693033 1.560117 35 1 0 1.544378 3.340680 -1.833011 36 1 0 4.917643 -2.322126 -0.136198 37 1 0 3.993318 -3.774360 -0.529298 38 1 0 3.968110 -2.388952 -1.644924 39 1 0 -4.458745 0.531723 1.851375 40 1 0 2.464548 5.346479 0.073176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2920755 0.2681511 0.1639609 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.2382545055 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34991528 A.U. after 11 cycles Convg = 0.6174D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000237403 RMS 0.000049399 Step number 32 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.62D+00 RLast= 6.59D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00091 0.00187 0.00266 0.00280 0.00455 Eigenvalues --- 0.00512 0.00525 0.00577 0.00801 0.01087 Eigenvalues --- 0.01183 0.01342 0.01428 0.01615 0.01650 Eigenvalues --- 0.02299 0.02585 0.02743 0.02996 0.03433 Eigenvalues --- 0.04143 0.04289 0.04327 0.04421 0.04654 Eigenvalues --- 0.04826 0.04972 0.05098 0.05196 0.05348 Eigenvalues --- 0.05679 0.05837 0.05925 0.06186 0.06321 Eigenvalues --- 0.07025 0.07285 0.07406 0.07474 0.07745 Eigenvalues --- 0.07926 0.08059 0.08448 0.09171 0.11134 Eigenvalues --- 0.11435 0.11999 0.13473 0.14432 0.15414 Eigenvalues --- 0.15517 0.15799 0.15871 0.15997 0.16015 Eigenvalues --- 0.16050 0.16136 0.16165 0.16316 0.16676 Eigenvalues --- 0.17251 0.17755 0.17858 0.18599 0.19272 Eigenvalues --- 0.19869 0.20677 0.21597 0.21917 0.23632 Eigenvalues --- 0.24721 0.24805 0.25202 0.26059 0.26524 Eigenvalues --- 0.26763 0.27291 0.27400 0.28711 0.29705 Eigenvalues --- 0.31072 0.34089 0.34273 0.34322 0.34393 Eigenvalues --- 0.34396 0.34491 0.34535 0.34551 0.34573 Eigenvalues --- 0.34601 0.34676 0.34686 0.35896 0.37191 Eigenvalues --- 0.37995 0.38993 0.41352 0.41411 0.41668 Eigenvalues --- 0.42076 0.43348 0.45146 0.51294 0.51336 Eigenvalues --- 0.51403 0.51530 0.52135 0.61725 0.65253 Eigenvalues --- 0.72264 0.82779 0.93946 1.007761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.204 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49893 -0.38319 -0.34215 0.26500 -0.18164 DIIS coeff's: -0.09240 0.00811 0.11816 0.10919 Cosine: 0.895 > 0.500 Length: 1.080 GDIIS step was calculated using 9 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00968048 RMS(Int)= 0.00003848 Iteration 2 RMS(Cart)= 0.00005475 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92164 -0.00003 -0.00040 -0.00063 -0.00103 2.92061 R2 2.73064 0.00008 0.00040 0.00031 0.00071 2.73135 R3 2.90504 -0.00005 -0.00032 0.00001 -0.00030 2.90473 R4 2.06976 -0.00000 -0.00003 0.00007 0.00004 2.06980 R5 2.90210 0.00001 0.00003 -0.00020 -0.00017 2.90193 R6 2.74554 0.00002 0.00036 0.00007 0.00043 2.74597 R7 2.06734 -0.00000 -0.00001 -0.00003 -0.00004 2.06730 R8 2.68906 0.00022 0.00026 0.00029 0.00055 2.68962 R9 2.90213 0.00004 0.00006 0.00006 0.00012 2.90225 R10 2.68488 -0.00003 0.00004 0.00006 0.00010 2.68498 R11 2.06836 -0.00000 0.00002 0.00000 0.00002 2.06838 R12 2.90042 -0.00001 -0.00011 -0.00023 -0.00035 2.90008 R13 2.68664 -0.00002 0.00007 -0.00006 0.00001 2.68665 R14 2.08311 0.00002 0.00003 0.00002 0.00005 2.08316 R15 2.59842 0.00016 0.00044 0.00040 0.00084 2.59926 R16 1.91082 0.00006 0.00005 0.00015 0.00020 1.91101 R17 2.89062 -0.00009 -0.00031 0.00037 0.00006 2.89068 R18 2.91647 -0.00012 0.00028 -0.00035 -0.00006 2.91640 R19 2.63746 -0.00024 0.00037 -0.00036 0.00001 2.63746 R20 2.88152 -0.00001 -0.00011 0.00007 -0.00004 2.88149 R21 2.69040 0.00001 0.00001 0.00002 0.00003 2.69043 R22 2.08369 0.00000 -0.00004 -0.00003 -0.00007 2.08362 R23 1.83922 -0.00002 -0.00001 -0.00001 -0.00003 1.83919 R24 2.07233 0.00001 0.00005 -0.00003 0.00002 2.07235 R25 2.06647 -0.00003 -0.00000 0.00001 0.00001 2.06647 R26 1.83305 -0.00000 0.00000 -0.00002 -0.00001 1.83304 R27 2.87705 0.00008 -0.00009 0.00020 0.00011 2.87716 R28 2.30859 -0.00001 -0.00011 -0.00011 -0.00022 2.30836 R29 2.53426 0.00021 0.00008 0.00011 0.00019 2.53445 R30 2.28978 0.00003 -0.00004 0.00000 -0.00004 2.28974 R31 1.84422 0.00007 0.00002 0.00003 0.00004 1.84427 R32 2.70854 -0.00001 -0.00023 -0.00003 -0.00025 2.70828 R33 2.07969 0.00001 0.00009 0.00002 0.00012 2.07981 R34 2.07165 0.00001 0.00005 -0.00000 0.00004 2.07170 R35 1.83941 -0.00000 -0.00003 -0.00002 -0.00005 1.83936 R36 2.06494 -0.00001 -0.00002 -0.00005 -0.00007 2.06487 R37 2.07075 0.00000 0.00003 0.00004 0.00007 2.07081 R38 2.06919 0.00001 0.00001 0.00002 0.00003 2.06922 R39 1.84549 0.00012 -0.00002 0.00014 0.00012 1.84561 R40 1.82947 0.00001 0.00004 -0.00002 0.00003 1.82950 A1 1.94238 -0.00001 -0.00067 -0.00047 -0.00114 1.94124 A2 1.96705 0.00004 0.00036 0.00014 0.00051 1.96756 A3 1.92048 -0.00001 0.00035 0.00019 0.00054 1.92103 A4 1.81983 -0.00002 -0.00014 0.00003 -0.00010 1.81972 A5 1.90077 0.00001 -0.00001 0.00011 0.00010 1.90088 A6 1.91014 -0.00001 0.00006 -0.00001 0.00005 1.91019 A7 1.93514 0.00003 -0.00047 -0.00031 -0.00079 1.93435 A8 1.92154 0.00000 0.00026 0.00002 0.00028 1.92182 A9 1.90826 -0.00002 0.00018 -0.00012 0.00006 1.90831 A10 1.93673 -0.00003 -0.00006 0.00022 0.00016 1.93689 A11 1.90553 0.00001 0.00009 0.00029 0.00039 1.90592 A12 1.85471 0.00000 0.00003 -0.00009 -0.00006 1.85465 A13 2.01774 -0.00007 -0.00024 0.00063 0.00039 2.01813 A14 1.94794 0.00005 0.00007 0.00006 0.00013 1.94807 A15 1.93218 -0.00000 -0.00003 0.00018 0.00015 1.93234 A16 1.89000 -0.00001 -0.00002 -0.00007 -0.00010 1.88991 A17 1.93670 -0.00004 -0.00031 0.00012 -0.00020 1.93651 A18 1.88879 -0.00000 0.00024 -0.00033 -0.00008 1.88871 A19 1.86516 0.00000 0.00006 0.00002 0.00009 1.86525 A20 1.92560 0.00002 -0.00016 -0.00027 -0.00044 1.92516 A21 1.87417 0.00001 0.00009 0.00023 0.00033 1.87450 A22 1.89462 0.00000 -0.00014 0.00002 -0.00012 1.89451 A23 1.94481 -0.00003 0.00007 -0.00000 0.00007 1.94488 A24 1.89775 0.00001 0.00021 0.00006 0.00027 1.89802 A25 1.92636 -0.00000 -0.00009 -0.00003 -0.00013 1.92623 A26 2.14548 0.00001 -0.00101 -0.00028 -0.00137 2.14412 A27 2.04927 0.00001 -0.00098 -0.00019 -0.00125 2.04802 A28 2.06181 -0.00003 -0.00105 -0.00051 -0.00163 2.06018 A29 1.92166 0.00003 0.00019 0.00027 0.00046 1.92211 A30 1.79207 -0.00016 -0.00052 -0.00040 -0.00092 1.79115 A31 1.96428 0.00009 0.00016 0.00022 0.00038 1.96465 A32 2.00289 0.00008 0.00086 -0.00052 0.00035 2.00323 A33 1.89387 -0.00009 -0.00053 -0.00001 -0.00054 1.89333 A34 1.88923 0.00006 -0.00013 0.00044 0.00031 1.88955 A35 1.95245 -0.00003 -0.00037 0.00007 -0.00030 1.95215 A36 1.87835 0.00005 0.00022 -0.00012 0.00010 1.87845 A37 1.90394 -0.00000 -0.00015 0.00004 -0.00011 1.90383 A38 1.91266 -0.00003 0.00016 -0.00002 0.00014 1.91280 A39 1.89124 0.00000 0.00018 -0.00009 0.00009 1.89133 A40 1.92543 0.00000 -0.00004 0.00012 0.00009 1.92552 A41 1.84431 -0.00003 0.00002 -0.00016 -0.00013 1.84418 A42 1.92174 -0.00002 -0.00001 -0.00039 -0.00040 1.92134 A43 1.92750 0.00002 0.00007 0.00015 0.00021 1.92772 A44 1.90264 -0.00003 -0.00015 -0.00020 -0.00035 1.90230 A45 1.90842 -0.00001 0.00012 -0.00015 -0.00003 1.90839 A46 1.91050 0.00002 0.00032 0.00024 0.00056 1.91106 A47 1.89272 0.00001 -0.00036 0.00037 0.00002 1.89273 A48 1.88124 0.00002 -0.00004 0.00020 0.00017 1.88141 A49 2.00459 -0.00002 -0.00008 -0.00018 -0.00026 2.00434 A50 2.14757 0.00003 -0.00002 0.00010 0.00008 2.14765 A51 2.13102 -0.00001 0.00010 0.00008 0.00018 2.13120 A52 1.98297 -0.00023 -0.00061 -0.00014 -0.00075 1.98222 A53 2.13411 0.00009 0.00068 -0.00023 0.00046 2.13457 A54 2.16575 0.00014 -0.00010 0.00036 0.00026 2.16601 A55 1.86160 -0.00009 0.00044 -0.00064 -0.00020 1.86139 A56 1.84458 0.00001 -0.00003 -0.00002 -0.00005 1.84453 A57 1.90789 -0.00001 -0.00011 -0.00001 -0.00013 1.90777 A58 1.92791 -0.00001 -0.00014 -0.00001 -0.00014 1.92776 A59 1.93422 0.00000 -0.00009 0.00010 0.00001 1.93423 A60 1.95119 0.00001 0.00043 0.00002 0.00045 1.95165 A61 1.89755 0.00000 -0.00007 -0.00008 -0.00015 1.89740 A62 1.83051 0.00004 0.00037 0.00028 0.00065 1.83116 A63 1.89799 -0.00000 0.00005 -0.00015 -0.00010 1.89789 A64 1.89891 0.00000 -0.00001 0.00024 0.00023 1.89914 A65 1.98441 -0.00001 -0.00013 -0.00018 -0.00030 1.98411 A66 1.87753 0.00001 0.00004 0.00010 0.00015 1.87767 A67 1.90695 0.00000 0.00002 0.00008 0.00011 1.90705 A68 1.89520 -0.00000 0.00003 -0.00008 -0.00006 1.89515 A69 1.86482 0.00006 0.00003 0.00000 0.00003 1.86485 A70 1.89093 -0.00000 0.00008 -0.00002 0.00005 1.89099 D1 0.88263 0.00002 0.00212 0.00134 0.00346 0.88609 D2 3.03258 0.00000 0.00190 0.00142 0.00332 3.03590 D3 -1.21921 -0.00001 0.00219 0.00125 0.00344 -1.21577 D4 2.91994 0.00001 0.00174 0.00117 0.00290 2.92284 D5 -1.21329 -0.00001 0.00151 0.00124 0.00276 -1.21053 D6 0.81811 -0.00002 0.00180 0.00108 0.00288 0.82099 D7 -1.22599 0.00002 0.00233 0.00139 0.00371 -1.22227 D8 0.92397 0.00001 0.00211 0.00146 0.00357 0.92754 D9 2.95536 -0.00001 0.00239 0.00130 0.00369 2.95906 D10 -0.97055 0.00003 -0.00124 0.00058 -0.00066 -0.97121 D11 -3.09586 0.00000 -0.00123 0.00064 -0.00059 -3.09645 D12 1.14960 0.00002 -0.00123 0.00058 -0.00064 1.14895 D13 2.86523 0.00002 0.00271 0.00167 0.00438 2.86961 D14 -1.25140 0.00001 0.00234 0.00200 0.00433 -1.24706 D15 0.78795 0.00000 0.00238 0.00208 0.00447 0.79242 D16 -1.30904 0.00001 0.00201 0.00120 0.00321 -1.30583 D17 0.85752 -0.00000 0.00163 0.00153 0.00316 0.86068 D18 2.89687 -0.00000 0.00168 0.00161 0.00329 2.90016 D19 0.72218 0.00002 0.00196 0.00134 0.00330 0.72547 D20 2.88873 -0.00000 0.00158 0.00167 0.00325 2.89198 D21 -1.35510 -0.00000 0.00163 0.00175 0.00338 -1.35172 D22 -0.90417 -0.00002 -0.00166 -0.00255 -0.00421 -0.90838 D23 -3.02679 0.00000 -0.00172 -0.00253 -0.00424 -3.03103 D24 1.17370 -0.00000 -0.00159 -0.00263 -0.00421 1.16948 D25 -3.04534 -0.00003 -0.00163 -0.00251 -0.00414 -3.04948 D26 1.11523 -0.00001 -0.00168 -0.00249 -0.00417 1.11106 D27 -0.96747 -0.00001 -0.00155 -0.00259 -0.00414 -0.97161 D28 1.19928 -0.00002 -0.00168 -0.00271 -0.00439 1.19490 D29 -0.92333 0.00000 -0.00173 -0.00268 -0.00442 -0.92775 D30 -3.00604 -0.00000 -0.00160 -0.00279 -0.00439 -3.01042 D31 2.12838 0.00002 0.00726 0.00750 0.01476 2.14314 D32 -1.26401 -0.00004 -0.00722 0.00287 -0.00435 -1.26836 D33 -2.00578 0.00004 0.00680 0.00727 0.01406 -1.99172 D34 0.88501 -0.00002 -0.00768 0.00264 -0.00505 0.87997 D35 0.06373 0.00004 0.00689 0.00769 0.01458 0.07831 D36 2.95453 -0.00002 -0.00759 0.00305 -0.00454 2.94999 D37 1.02836 0.00001 -0.00013 -0.00158 -0.00171 1.02665 D38 -3.11428 0.00002 0.00068 -0.00229 -0.00161 -3.11589 D39 -1.08694 0.00005 0.00030 -0.00190 -0.00160 -1.08854 D40 3.13185 -0.00001 -0.00053 -0.00149 -0.00203 3.12982 D41 -1.04943 -0.00003 -0.00041 -0.00156 -0.00197 -1.05140 D42 1.03973 0.00000 -0.00042 -0.00146 -0.00187 1.03785 D43 0.96784 -0.00002 -0.00032 -0.00186 -0.00217 0.96566 D44 3.06975 -0.00003 -0.00020 -0.00192 -0.00212 3.06763 D45 -1.12429 -0.00000 -0.00020 -0.00182 -0.00202 -1.12631 D46 -1.07334 0.00000 -0.00036 -0.00176 -0.00212 -1.07546 D47 1.02857 -0.00001 -0.00025 -0.00182 -0.00206 1.02651 D48 3.11773 0.00002 -0.00025 -0.00172 -0.00197 3.11576 D49 -0.73388 -0.00003 -0.00065 -0.00146 -0.00211 -0.73599 D50 1.43909 0.00000 -0.00080 -0.00116 -0.00197 1.43712 D51 -2.78849 -0.00002 -0.00064 -0.00148 -0.00212 -2.79062 D52 0.96320 0.00002 0.00016 0.00120 0.00136 0.96456 D53 3.07252 0.00001 0.00035 0.00085 0.00120 3.07372 D54 -1.13289 0.00002 -0.00014 0.00127 0.00113 -1.13176 D55 3.04340 0.00002 0.00022 0.00131 0.00153 3.04493 D56 -1.13047 0.00002 0.00041 0.00096 0.00137 -1.12910 D57 0.94731 0.00002 -0.00008 0.00138 0.00130 0.94861 D58 -1.11276 0.00000 0.00030 0.00130 0.00160 -1.11116 D59 0.99656 -0.00000 0.00048 0.00095 0.00143 0.99800 D60 3.07434 0.00000 -0.00001 0.00137 0.00137 3.07570 D61 -3.03148 0.00000 0.00076 0.00077 0.00153 -3.02995 D62 1.14116 -0.00001 0.00086 0.00096 0.00182 1.14298 D63 -0.96922 0.00001 0.00060 0.00091 0.00152 -0.96771 D64 2.97821 -0.00001 -0.00566 -0.00240 -0.00805 2.97016 D65 -0.16395 -0.00001 -0.00710 -0.00144 -0.00853 -0.17248 D66 0.08911 0.00004 0.00891 0.00223 0.01114 0.10025 D67 -3.05305 0.00004 0.00747 0.00319 0.01065 -3.04240 D68 -1.00170 -0.00003 0.00073 0.00092 0.00165 -1.00005 D69 -3.12243 -0.00004 0.00058 0.00108 0.00166 -3.12077 D70 1.08964 -0.00006 0.00075 0.00058 0.00133 1.09096 D71 -3.01273 0.00010 0.00073 0.00156 0.00229 -3.01044 D72 1.14972 0.00009 0.00058 0.00173 0.00230 1.15202 D73 -0.92140 0.00007 0.00075 0.00122 0.00197 -0.91943 D74 1.15517 0.00003 0.00071 0.00135 0.00206 1.15723 D75 -0.96556 0.00002 0.00056 0.00151 0.00207 -0.96349 D76 -3.03668 0.00000 0.00073 0.00101 0.00174 -3.03494 D77 -1.28533 0.00012 0.00217 0.00033 0.00249 -1.28283 D78 1.82899 -0.00001 0.00116 -0.00000 0.00116 1.83014 D79 0.79950 0.00009 0.00250 0.00012 0.00262 0.80213 D80 -2.36937 -0.00004 0.00149 -0.00021 0.00128 -2.36808 D81 2.91732 0.00007 0.00230 0.00009 0.00239 2.91971 D82 -0.25155 -0.00006 0.00129 -0.00024 0.00105 -0.25050 D83 -1.42379 0.00008 0.00233 -0.00071 0.00162 -1.42217 D84 2.72830 0.00006 0.00235 -0.00118 0.00117 2.72948 D85 0.54445 -0.00002 0.00171 -0.00082 0.00089 0.54535 D86 3.03724 0.00001 -0.00147 -0.00012 -0.00159 3.03565 D87 0.95473 0.00001 -0.00128 -0.00022 -0.00151 0.95322 D88 -1.13250 0.00002 -0.00105 -0.00011 -0.00116 -1.13366 D89 0.95546 -0.00001 -0.00162 0.00000 -0.00162 0.95384 D90 -1.12706 -0.00002 -0.00143 -0.00010 -0.00154 -1.12859 D91 3.06890 -0.00001 -0.00120 0.00001 -0.00118 3.06772 D92 -1.14639 -0.00000 -0.00177 -0.00008 -0.00186 -1.14825 D93 3.05428 -0.00001 -0.00159 -0.00019 -0.00177 3.05251 D94 0.96705 0.00000 -0.00135 -0.00007 -0.00142 0.96563 D95 -2.86852 -0.00000 0.00224 -0.00161 0.00063 -2.86788 D96 -0.74169 -0.00002 0.00202 -0.00161 0.00041 -0.74128 D97 1.33923 -0.00003 0.00232 -0.00166 0.00066 1.33989 D98 2.40582 0.00002 0.00135 0.00396 0.00530 2.41112 D99 -1.83716 0.00003 0.00142 0.00413 0.00555 -1.83161 D100 0.27715 0.00002 0.00136 0.00408 0.00544 0.28259 D101 -0.73521 0.00002 0.00278 0.00301 0.00579 -0.72943 D102 1.30500 0.00003 0.00286 0.00318 0.00603 1.31103 D103 -2.86389 0.00002 0.00280 0.00313 0.00592 -2.85796 D104 3.10430 -0.00013 -0.00187 -0.00048 -0.00235 3.10195 D105 -0.00944 -0.00000 -0.00086 -0.00013 -0.00099 -0.01043 D106 -2.92470 0.00001 -0.01089 0.00031 -0.01058 -2.93528 D107 -0.85967 0.00000 -0.01109 0.00034 -0.01075 -0.87042 D108 1.26023 0.00001 -0.01095 0.00032 -0.01062 1.24960 Item Value Threshold Converged? Maximum Force 0.000237 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.066022 0.010000 NO RMS Displacement 0.009675 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545519 0.000000 3 O 1.445368 2.468838 0.000000 4 C 1.537119 2.566601 2.355106 0.000000 5 C 2.536676 1.535636 2.875192 3.905747 0.000000 6 N 2.458586 1.453105 3.732346 3.077854 2.463184 7 C 2.427866 2.916005 1.423283 3.692932 2.511462 8 C 2.541800 3.909239 2.999987 1.535805 5.077951 9 O 2.434441 3.089705 2.653469 1.420829 4.355655 10 C 2.907463 2.519689 2.421600 4.250417 1.534655 11 O 3.758269 2.384379 4.154657 4.929722 1.421715 12 C 3.565725 2.484295 4.802132 3.752765 3.507390 13 C 3.685382 4.304560 2.316832 4.629896 3.918442 14 O 2.911864 3.500611 2.344844 4.283678 2.922608 15 C 3.900806 5.088113 4.334940 2.535135 6.400517 16 O 2.894026 4.185508 3.645627 2.389547 5.235366 17 C 4.792436 3.818567 6.125510 4.946075 4.636568 18 O 3.927006 2.843257 4.968790 3.871139 3.928959 19 O 4.214533 4.608810 2.861107 4.940268 4.315509 20 O 4.484303 5.290970 3.157034 5.381822 4.872990 21 O 4.897457 6.226798 5.217805 3.743922 7.431350 22 H 1.095291 2.179434 2.077252 2.164113 2.863201 23 H 2.169138 1.093966 2.797125 2.709186 2.158691 24 H 2.148578 2.677860 3.297266 1.094539 4.169754 25 H 2.816531 2.156457 3.270810 4.283539 1.102361 26 H 2.852074 2.117563 4.134710 3.633392 2.703536 27 H 2.771056 4.267790 2.673252 2.163699 5.208677 28 H 2.430838 3.180946 2.095895 1.926834 4.173964 29 H 3.902690 3.476884 3.361364 5.306093 2.175730 30 H 3.287164 2.783934 2.694836 4.360563 2.154844 31 H 4.470773 3.229764 4.710609 5.756107 1.950685 32 H 3.447701 4.302792 2.678211 4.624113 3.870091 33 H 4.170505 5.119885 4.893930 2.729314 6.548601 34 H 4.235129 5.347428 4.422779 2.827579 6.646612 35 H 3.829425 5.154431 4.434623 3.202301 6.188544 36 H 5.396264 4.558992 6.746433 5.250811 5.554716 37 H 5.500966 4.316813 6.744464 5.823039 4.847852 38 H 4.791840 4.023331 6.180796 5.040157 4.755863 39 H 5.077468 5.568873 3.672218 5.701100 5.272986 40 H 5.725279 6.975178 6.096269 4.459756 8.250948 6 7 8 9 10 6 N 0.000000 7 C 4.224968 0.000000 8 C 4.322471 4.314879 0.000000 9 O 3.853699 3.991239 2.436833 0.000000 10 C 3.808030 1.529682 5.260594 4.413871 0.000000 11 O 2.864119 3.775431 6.255507 5.196351 2.443567 12 C 1.375469 5.397562 5.073443 4.249478 4.825064 13 C 5.682231 1.543294 5.015408 4.604571 2.588512 14 O 4.508299 1.395686 4.629332 4.942019 2.375145 15 C 5.345719 5.714140 1.524817 2.906288 6.602072 16 O 4.267397 4.717765 1.423714 3.649444 5.650182 17 C 2.443250 6.659484 6.069164 5.607155 6.084531 18 O 2.284026 5.656064 5.304499 3.946312 5.015892 19 O 6.057955 2.415780 5.512114 4.523586 2.910084 20 O 6.591692 2.418364 5.463349 5.479029 3.610083 21 O 6.451576 6.495405 2.358075 4.245434 7.569950 22 H 2.664114 2.732894 2.643366 3.357642 3.370591 23 H 2.049065 3.369717 4.207722 2.714989 2.818160 24 H 2.655349 4.523126 2.146534 2.029638 4.841785 25 H 2.669225 2.766195 5.240303 5.011448 2.158212 26 H 1.011265 4.461015 4.638640 4.625479 4.122861 27 H 4.961071 3.902557 1.102604 2.727324 5.077029 28 H 4.239377 3.359473 2.749992 0.973257 3.902675 29 H 4.622981 2.157262 6.235772 5.500457 1.096640 30 H 4.141237 2.156909 5.495121 4.171554 1.093531 31 H 3.700312 4.054299 7.006611 6.047617 2.644365 32 H 5.314025 1.918582 4.675528 5.258786 3.182989 33 H 5.100611 6.273728 2.155476 3.168512 6.975070 34 H 5.786555 5.826168 2.166840 2.633895 6.681087 35 H 5.210337 5.499228 1.920377 4.321317 6.535703 36 H 3.249964 7.436712 6.303462 5.814491 6.937443 37 H 3.053274 7.107304 7.028652 6.390261 6.322460 38 H 2.571340 6.668514 5.967221 5.938359 6.236990 39 H 7.014719 3.246669 6.112538 5.217691 3.835418 40 H 7.108699 7.408233 3.203629 4.836467 8.434948 11 12 13 14 15 11 O 0.000000 12 C 3.440921 0.000000 13 C 5.018338 6.775522 0.000000 14 O 4.244090 5.829823 2.383213 0.000000 15 C 7.462134 5.798107 6.264385 6.130925 0.000000 16 O 6.442705 5.132106 5.624936 4.625995 2.410010 17 C 4.434183 1.522526 8.109637 6.876102 6.700174 18 O 3.720476 1.221534 6.874656 6.343472 5.848947 19 O 5.166459 6.957579 1.341171 3.575151 6.576814 20 O 6.035360 7.765347 1.211680 2.661342 6.701093 21 O 8.594372 7.007485 6.927590 6.697158 1.433163 22 H 4.158822 3.924540 4.055226 2.654626 4.107071 23 H 2.571403 2.509266 4.524431 4.260704 5.172140 24 H 4.996392 3.047923 5.605409 5.020108 2.768626 25 H 2.080207 3.879978 4.242955 2.611070 6.651185 26 H 3.169631 2.054825 5.985583 4.428212 5.749043 27 H 6.480438 5.840342 4.314029 4.233595 2.144818 28 H 5.096456 4.809055 3.748977 4.439845 3.426380 29 H 2.754124 5.643208 2.881825 2.590999 7.620719 30 H 2.652165 4.924588 2.780891 3.315133 6.686130 31 H 0.970001 4.321321 5.199014 4.362395 8.281613 32 H 5.202033 6.637082 2.310860 0.975944 6.133557 33 H 7.478437 5.336558 7.000371 6.683110 1.100586 34 H 7.650395 6.153363 6.180054 6.452947 1.096295 35 H 7.412284 6.016234 6.263384 5.343045 2.394192 36 H 5.374512 2.140343 8.835537 7.726447 6.692236 37 H 4.333033 2.143590 8.558589 7.327167 7.720776 38 H 4.751934 2.203691 8.170188 6.666522 6.679148 39 H 6.110740 7.912843 1.874001 4.249833 7.090613 40 H 9.357186 7.527298 7.826789 7.649680 1.965869 16 17 18 19 20 16 O 0.000000 17 C 5.844246 0.000000 18 O 5.661620 2.405683 0.000000 19 O 6.364126 8.393809 6.823133 0.000000 20 O 5.944279 9.034805 7.952520 2.255930 0.000000 21 O 2.696690 7.785163 7.179669 7.386290 7.135751 22 H 2.438029 4.891324 4.554745 4.853889 4.630710 23 H 4.771629 4.009920 2.358920 4.507278 5.627321 24 H 2.606316 4.090154 3.225813 5.893816 6.394522 25 H 5.109115 4.744771 4.569636 4.916677 4.991491 26 H 4.273330 2.540449 3.162171 6.544322 6.775344 27 H 2.081626 6.937014 6.030700 4.855443 4.615401 28 H 3.986783 6.234009 4.529183 3.592259 4.633549 29 H 6.524233 6.791602 5.893186 3.260708 3.705202 30 H 6.116097 6.301425 4.844242 2.567917 3.946073 31 H 7.128040 5.166768 4.652352 5.395213 6.132841 32 H 4.675223 7.686271 7.127394 3.636178 2.145504 33 H 2.698944 6.080706 5.384419 7.282217 7.537139 34 H 3.360362 7.196226 5.995472 6.283155 6.667625 35 H 0.973347 6.643703 6.525082 7.021213 6.449395 36 H 6.132681 1.092682 2.628637 9.052491 9.772662 37 H 6.828593 1.095827 2.823426 8.792582 9.519621 38 H 5.490589 1.094982 3.299818 8.622250 8.989355 39 H 7.002476 9.355428 7.748932 0.976657 2.304654 40 H 3.520032 8.228617 7.636368 8.213049 8.052851 21 22 23 24 25 21 O 0.000000 22 H 4.857173 0.000000 23 H 6.447624 3.070408 0.000000 24 H 4.013453 2.592470 2.794178 0.000000 25 H 7.534389 2.703723 3.057002 4.508096 0.000000 26 H 6.698102 2.656082 2.950939 3.230652 2.482058 27 H 2.630709 2.890336 4.563185 3.056664 5.375386 28 H 4.614744 3.393071 2.834947 2.797097 4.864636 29 H 8.519725 4.192906 3.821075 5.888606 2.478984 30 H 7.764010 4.012254 2.639705 4.955884 3.058151 31 H 9.357890 4.754595 3.494563 5.883591 2.292569 32 H 6.523056 3.132327 5.015086 5.460604 3.571858 33 H 2.094442 4.370376 5.166493 2.508764 6.801745 34 H 2.103296 4.669937 5.229001 3.200945 7.049886 35 H 2.139393 3.361957 5.708211 3.400882 6.029072 36 H 7.779575 5.553095 4.598709 4.269553 5.735768 37 H 8.834182 5.628481 4.449660 5.044438 4.965169 38 H 7.614186 4.641986 4.475657 4.210112 4.615776 39 H 7.794909 5.671005 5.453249 6.698741 5.827692 40 H 0.968129 5.725201 7.123405 4.585821 8.385405 26 27 28 29 30 26 H 0.000000 27 H 5.265712 0.000000 28 H 4.969916 2.653081 0.000000 29 H 4.791960 5.984259 4.947540 0.000000 30 H 4.670786 5.310113 3.605097 1.776879 0.000000 31 H 3.827556 7.148925 5.859428 2.547524 2.964732 32 H 5.229255 4.091196 4.689294 3.350982 4.005345 33 H 5.511911 3.056031 3.914545 8.020714 7.047735 34 H 6.331176 2.452248 3.071668 7.718735 6.597335 35 H 5.181640 2.396005 4.652087 7.386788 6.996942 36 H 3.461855 7.257376 6.557163 7.715128 7.063271 37 H 3.103183 7.837845 6.942665 6.907392 6.510578 38 H 2.250225 6.838877 6.541004 6.893234 6.627774 39 H 7.489956 5.339827 4.253047 4.053326 3.500064 40 H 7.382786 3.549431 5.289833 9.410038 8.576111 31 32 33 34 35 31 H 0.000000 32 H 5.315515 0.000000 33 H 8.348484 6.810588 0.000000 34 H 8.483149 6.442053 1.785318 0.000000 35 H 8.085610 5.253204 2.751277 3.412285 0.000000 36 H 6.155131 8.491056 5.931224 7.161483 6.848900 37 H 4.947347 8.200678 7.132843 8.168437 7.658249 38 H 5.399404 7.436343 6.084713 7.318830 6.243953 39 H 6.288864 4.127177 7.877307 6.722811 7.576210 40 H 10.155480 7.489118 2.284145 2.427422 2.920684 36 37 38 39 40 36 H 0.000000 37 H 1.765846 0.000000 38 H 1.783957 1.778941 0.000000 39 H 9.995747 9.765939 9.576565 0.000000 40 H 8.101888 9.297892 8.086665 8.602535 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127666 0.139388 -0.297589 2 6 0 0.508068 -1.319681 0.041590 3 8 0 -1.214840 0.445749 0.141623 4 6 0 1.008243 1.167459 0.430689 5 6 0 -0.572870 -2.293940 -0.448891 6 7 0 1.801892 -1.645460 -0.534086 7 6 0 -2.235607 -0.414184 -0.352630 8 6 0 0.882286 2.564413 -0.194891 9 8 0 0.698900 1.201776 1.817010 10 6 0 -1.953095 -1.859204 0.062137 11 8 0 -0.226546 -3.588028 0.027207 12 6 0 2.863982 -2.087542 0.219866 13 6 0 -3.515188 0.195537 0.257836 14 8 0 -2.348921 -0.367079 -1.742911 15 6 0 1.741181 3.592136 0.533913 16 8 0 1.301247 2.468362 -1.552170 17 6 0 4.051800 -2.596659 -0.585101 18 8 0 2.864589 -2.075730 1.441343 19 8 0 -3.645188 -0.035937 1.572469 20 8 0 -4.299569 0.845359 -0.398400 21 8 0 1.639763 4.797152 -0.235247 22 1 0 0.193662 0.303394 -1.378519 23 1 0 0.620155 -1.422345 1.124946 24 1 0 2.051494 0.847390 0.345844 25 1 0 -0.582830 -2.280670 -1.551127 26 1 0 1.846096 -1.770062 -1.536671 27 1 0 -0.169776 2.889979 -0.140966 28 1 0 -0.272113 1.163148 1.870605 29 1 0 -2.734965 -2.512833 -0.342915 30 1 0 -1.969026 -1.935574 1.152881 31 1 0 -0.847184 -4.223321 -0.362811 32 1 0 -2.883181 0.422066 -1.953346 33 1 0 2.782280 3.236945 0.569178 34 1 0 1.382459 3.732439 1.560313 35 1 0 1.451037 3.387943 -1.833845 36 1 0 4.971883 -2.231788 -0.122207 37 1 0 4.068399 -3.691290 -0.536672 38 1 0 4.032122 -2.294162 -1.637286 39 1 0 -4.459620 0.419443 1.860894 40 1 0 2.311599 5.418183 0.081345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2911892 0.2686848 0.1639021 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.1181918042 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34993670 A.U. after 11 cycles Convg = 0.5476D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000252601 RMS 0.000035017 Step number 33 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.36D+00 RLast= 4.67D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00077 0.00206 0.00267 0.00287 0.00455 Eigenvalues --- 0.00516 0.00521 0.00579 0.00783 0.01124 Eigenvalues --- 0.01183 0.01336 0.01426 0.01522 0.01650 Eigenvalues --- 0.02359 0.02573 0.02739 0.02921 0.03368 Eigenvalues --- 0.04143 0.04290 0.04319 0.04442 0.04678 Eigenvalues --- 0.04787 0.04876 0.05121 0.05193 0.05211 Eigenvalues --- 0.05681 0.05811 0.05854 0.06183 0.06201 Eigenvalues --- 0.06956 0.07276 0.07392 0.07479 0.07729 Eigenvalues --- 0.07947 0.08058 0.08421 0.09141 0.11142 Eigenvalues --- 0.11414 0.12101 0.13475 0.14475 0.15257 Eigenvalues --- 0.15500 0.15765 0.15870 0.15998 0.16012 Eigenvalues --- 0.16048 0.16157 0.16165 0.16345 0.16724 Eigenvalues --- 0.17273 0.17633 0.17946 0.18453 0.19239 Eigenvalues --- 0.19868 0.20542 0.21314 0.21988 0.23426 Eigenvalues --- 0.24192 0.24727 0.25102 0.25506 0.26462 Eigenvalues --- 0.26653 0.27303 0.27422 0.28750 0.29573 Eigenvalues --- 0.31294 0.34091 0.34281 0.34328 0.34392 Eigenvalues --- 0.34398 0.34497 0.34535 0.34558 0.34572 Eigenvalues --- 0.34589 0.34674 0.34688 0.35855 0.37189 Eigenvalues --- 0.37857 0.38967 0.41360 0.41415 0.41682 Eigenvalues --- 0.42059 0.42548 0.45169 0.51296 0.51335 Eigenvalues --- 0.51403 0.51506 0.52045 0.61452 0.64503 Eigenvalues --- 0.72041 0.82736 0.93964 1.007201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.34475 0.02947 -1.01856 0.66433 0.10142 DIIS coeff's: -0.08262 -0.08399 0.04519 Cosine: 0.564 > 0.500 Length: 1.885 GDIIS step was calculated using 8 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00844537 RMS(Int)= 0.00005418 Iteration 2 RMS(Cart)= 0.00006492 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92061 0.00004 -0.00035 -0.00017 -0.00052 2.92009 R2 2.73135 0.00002 0.00015 0.00012 0.00027 2.73162 R3 2.90473 -0.00007 -0.00027 -0.00019 -0.00046 2.90427 R4 2.06980 0.00002 0.00007 0.00008 0.00016 2.06996 R5 2.90193 0.00002 -0.00010 0.00024 0.00014 2.90207 R6 2.74597 -0.00001 -0.00009 0.00003 -0.00006 2.74591 R7 2.06730 -0.00000 -0.00001 -0.00005 -0.00006 2.06724 R8 2.68962 0.00015 0.00064 0.00019 0.00083 2.69045 R9 2.90225 0.00002 -0.00007 0.00016 0.00009 2.90234 R10 2.68498 -0.00003 -0.00000 -0.00000 -0.00001 2.68497 R11 2.06838 -0.00001 0.00006 -0.00001 0.00004 2.06842 R12 2.90008 0.00003 -0.00003 0.00006 0.00003 2.90011 R13 2.68665 -0.00001 -0.00012 0.00001 -0.00011 2.68654 R14 2.08316 0.00001 0.00004 -0.00002 0.00002 2.08318 R15 2.59926 0.00009 0.00040 0.00021 0.00062 2.59987 R16 1.91101 0.00003 0.00010 0.00006 0.00016 1.91117 R17 2.89068 -0.00005 -0.00001 -0.00005 -0.00006 2.89062 R18 2.91640 -0.00012 -0.00005 -0.00029 -0.00034 2.91606 R19 2.63746 -0.00025 -0.00025 -0.00031 -0.00056 2.63690 R20 2.88149 0.00003 0.00003 0.00006 0.00009 2.88158 R21 2.69043 -0.00004 -0.00004 -0.00004 -0.00008 2.69035 R22 2.08362 0.00001 -0.00002 -0.00001 -0.00003 2.08359 R23 1.83919 0.00000 -0.00001 0.00003 0.00001 1.83920 R24 2.07235 -0.00001 0.00002 -0.00007 -0.00005 2.07230 R25 2.06647 -0.00003 -0.00005 -0.00000 -0.00006 2.06641 R26 1.83304 -0.00001 -0.00002 -0.00001 -0.00003 1.83301 R27 2.87716 0.00004 0.00006 0.00007 0.00013 2.87729 R28 2.30836 -0.00002 -0.00014 -0.00008 -0.00022 2.30815 R29 2.53445 0.00016 0.00015 0.00007 0.00023 2.53467 R30 2.28974 -0.00001 -0.00005 0.00001 -0.00003 2.28971 R31 1.84427 0.00004 0.00006 0.00001 0.00007 1.84434 R32 2.70828 0.00000 -0.00011 0.00002 -0.00010 2.70819 R33 2.07981 -0.00000 0.00004 -0.00001 0.00003 2.07984 R34 2.07170 -0.00000 0.00002 -0.00001 0.00001 2.07171 R35 1.83936 -0.00001 -0.00003 -0.00000 -0.00003 1.83933 R36 2.06487 -0.00000 -0.00004 -0.00003 -0.00007 2.06480 R37 2.07081 -0.00001 0.00002 0.00001 0.00003 2.07085 R38 2.06922 0.00000 0.00002 0.00002 0.00004 2.06925 R39 1.84561 0.00005 0.00006 0.00002 0.00008 1.84570 R40 1.82950 -0.00000 0.00001 -0.00000 0.00000 1.82950 A1 1.94124 -0.00000 -0.00058 -0.00012 -0.00070 1.94055 A2 1.96756 0.00006 0.00034 0.00033 0.00066 1.96823 A3 1.92103 -0.00002 0.00034 0.00008 0.00042 1.92145 A4 1.81972 -0.00004 -0.00005 -0.00011 -0.00016 1.81957 A5 1.90088 0.00002 -0.00000 0.00012 0.00012 1.90099 A6 1.91019 -0.00002 -0.00008 -0.00032 -0.00039 1.90980 A7 1.93435 0.00002 -0.00045 -0.00000 -0.00046 1.93389 A8 1.92182 -0.00001 0.00016 -0.00013 0.00003 1.92186 A9 1.90831 -0.00002 0.00018 -0.00018 -0.00000 1.90831 A10 1.93689 -0.00000 0.00030 0.00046 0.00076 1.93765 A11 1.90592 0.00001 0.00007 0.00023 0.00031 1.90623 A12 1.85465 -0.00000 -0.00025 -0.00040 -0.00065 1.85400 A13 2.01813 -0.00004 -0.00004 0.00033 0.00028 2.01841 A14 1.94807 0.00003 -0.00003 0.00006 0.00003 1.94810 A15 1.93234 -0.00003 0.00009 -0.00004 0.00005 1.93239 A16 1.88991 -0.00000 -0.00003 -0.00023 -0.00026 1.88965 A17 1.93651 -0.00000 -0.00015 0.00029 0.00014 1.93664 A18 1.88871 -0.00002 -0.00014 -0.00032 -0.00047 1.88824 A19 1.86525 0.00002 0.00028 0.00023 0.00051 1.86576 A20 1.92516 0.00000 -0.00028 0.00012 -0.00017 1.92499 A21 1.87450 -0.00000 0.00015 0.00009 0.00025 1.87474 A22 1.89451 0.00002 -0.00009 0.00006 -0.00003 1.89447 A23 1.94488 -0.00000 -0.00006 -0.00001 -0.00007 1.94481 A24 1.89802 -0.00001 0.00031 -0.00018 0.00012 1.89815 A25 1.92623 -0.00000 -0.00005 -0.00006 -0.00010 1.92612 A26 2.14412 0.00003 -0.00048 -0.00003 -0.00046 2.14366 A27 2.04802 0.00000 -0.00011 -0.00025 -0.00031 2.04771 A28 2.06018 -0.00004 -0.00044 -0.00037 -0.00076 2.05942 A29 1.92211 0.00003 0.00011 0.00015 0.00026 1.92238 A30 1.79115 -0.00010 -0.00093 -0.00025 -0.00118 1.78997 A31 1.96465 0.00004 0.00027 0.00002 0.00029 1.96494 A32 2.00323 0.00003 0.00045 -0.00011 0.00035 2.00358 A33 1.89333 -0.00005 -0.00023 0.00006 -0.00017 1.89316 A34 1.88955 0.00005 0.00033 0.00012 0.00045 1.89000 A35 1.95215 0.00001 -0.00004 0.00013 0.00009 1.95224 A36 1.87845 -0.00002 -0.00010 -0.00018 -0.00028 1.87817 A37 1.90383 0.00002 -0.00008 0.00038 0.00030 1.90412 A38 1.91280 0.00000 0.00009 -0.00008 0.00002 1.91282 A39 1.89133 -0.00002 0.00009 -0.00021 -0.00012 1.89121 A40 1.92552 0.00000 0.00003 -0.00005 -0.00001 1.92550 A41 1.84418 -0.00002 -0.00001 -0.00012 -0.00012 1.84406 A42 1.92134 -0.00001 0.00000 -0.00022 -0.00021 1.92113 A43 1.92772 0.00001 0.00001 0.00015 0.00016 1.92787 A44 1.90230 -0.00000 -0.00027 0.00005 -0.00022 1.90208 A45 1.90839 -0.00001 0.00010 -0.00030 -0.00020 1.90819 A46 1.91106 -0.00000 0.00010 0.00018 0.00027 1.91133 A47 1.89273 0.00001 0.00006 0.00015 0.00021 1.89295 A48 1.88141 0.00000 0.00007 0.00005 0.00012 1.88152 A49 2.00434 -0.00002 -0.00021 -0.00014 -0.00035 2.00398 A50 2.14765 0.00003 0.00019 0.00008 0.00027 2.14792 A51 2.13120 -0.00001 0.00002 0.00006 0.00008 2.13128 A52 1.98222 -0.00009 -0.00054 0.00001 -0.00052 1.98170 A53 2.13457 0.00002 0.00034 -0.00006 0.00028 2.13485 A54 2.16601 0.00007 0.00015 0.00005 0.00021 2.16622 A55 1.86139 -0.00003 0.00021 -0.00009 0.00013 1.86152 A56 1.84453 0.00000 -0.00003 -0.00007 -0.00010 1.84443 A57 1.90777 0.00001 -0.00003 0.00013 0.00011 1.90787 A58 1.92776 0.00001 -0.00003 0.00003 -0.00000 1.92776 A59 1.93423 0.00001 0.00001 0.00012 0.00013 1.93436 A60 1.95165 -0.00002 0.00013 -0.00016 -0.00003 1.95161 A61 1.89740 -0.00000 -0.00006 -0.00004 -0.00009 1.89731 A62 1.83116 -0.00002 0.00009 0.00000 0.00009 1.83125 A63 1.89789 0.00001 0.00002 -0.00001 0.00001 1.89790 A64 1.89914 -0.00001 0.00003 0.00005 0.00007 1.89922 A65 1.98411 -0.00001 -0.00017 -0.00014 -0.00030 1.98380 A66 1.87767 0.00001 0.00013 0.00013 0.00026 1.87793 A67 1.90705 -0.00000 0.00007 0.00002 0.00009 1.90714 A68 1.89515 0.00001 -0.00006 -0.00003 -0.00010 1.89505 A69 1.86485 0.00006 0.00016 0.00006 0.00021 1.86506 A70 1.89099 -0.00001 -0.00000 0.00001 0.00000 1.89099 D1 0.88609 0.00000 0.00218 -0.00014 0.00204 0.88812 D2 3.03590 0.00001 0.00236 0.00035 0.00271 3.03861 D3 -1.21577 -0.00001 0.00226 -0.00031 0.00194 -1.21383 D4 2.92284 -0.00001 0.00195 -0.00014 0.00180 2.92464 D5 -1.21053 -0.00000 0.00213 0.00034 0.00248 -1.20806 D6 0.82099 -0.00002 0.00203 -0.00032 0.00171 0.82269 D7 -1.22227 -0.00001 0.00233 -0.00026 0.00207 -1.22021 D8 0.92754 0.00000 0.00252 0.00022 0.00274 0.93028 D9 2.95906 -0.00002 0.00241 -0.00044 0.00197 2.96103 D10 -0.97121 0.00003 -0.00089 0.00043 -0.00046 -0.97168 D11 -3.09645 -0.00002 -0.00095 0.00016 -0.00079 -3.09724 D12 1.14895 0.00002 -0.00084 0.00053 -0.00031 1.14865 D13 2.86961 -0.00000 0.00255 0.00024 0.00279 2.87240 D14 -1.24706 -0.00001 0.00240 0.00063 0.00303 -1.24404 D15 0.79242 0.00001 0.00277 0.00075 0.00352 0.79594 D16 -1.30583 0.00000 0.00201 0.00020 0.00221 -1.30362 D17 0.86068 -0.00000 0.00185 0.00059 0.00244 0.86312 D18 2.90016 0.00001 0.00222 0.00071 0.00293 2.90310 D19 0.72547 -0.00001 0.00194 0.00014 0.00208 0.72755 D20 2.89198 -0.00001 0.00179 0.00052 0.00231 2.89430 D21 -1.35172 0.00000 0.00216 0.00065 0.00280 -1.34891 D22 -0.90838 -0.00000 -0.00198 -0.00036 -0.00234 -0.91073 D23 -3.03103 -0.00000 -0.00185 -0.00047 -0.00231 -3.03335 D24 1.16948 -0.00000 -0.00183 -0.00048 -0.00231 1.16717 D25 -3.04948 -0.00001 -0.00208 -0.00051 -0.00259 -3.05207 D26 1.11106 -0.00001 -0.00195 -0.00062 -0.00257 1.10849 D27 -0.97161 -0.00001 -0.00193 -0.00063 -0.00256 -0.97417 D28 1.19490 -0.00001 -0.00200 -0.00043 -0.00243 1.19246 D29 -0.92775 -0.00001 -0.00187 -0.00054 -0.00240 -0.93016 D30 -3.01042 -0.00001 -0.00185 -0.00055 -0.00240 -3.01282 D31 2.14314 -0.00000 0.01182 0.00383 0.01566 2.15880 D32 -1.26836 -0.00002 0.00805 0.00101 0.00905 -1.25931 D33 -1.99172 0.00002 0.01156 0.00405 0.01562 -1.97610 D34 0.87997 -0.00000 0.00779 0.00123 0.00901 0.88898 D35 0.07831 0.00002 0.01167 0.00434 0.01601 0.09432 D36 2.94999 0.00001 0.00790 0.00151 0.00941 2.95940 D37 1.02665 0.00001 -0.00060 -0.00037 -0.00097 1.02568 D38 -3.11589 0.00000 -0.00055 -0.00057 -0.00112 -3.11700 D39 -1.08854 0.00003 -0.00057 -0.00057 -0.00114 -1.08968 D40 3.12982 -0.00001 -0.00115 0.00044 -0.00071 3.12911 D41 -1.05140 -0.00001 -0.00112 0.00031 -0.00081 -1.05221 D42 1.03785 -0.00000 -0.00119 0.00037 -0.00082 1.03703 D43 0.96566 0.00001 -0.00113 0.00023 -0.00090 0.96476 D44 3.06763 0.00001 -0.00110 0.00010 -0.00100 3.06662 D45 -1.12631 0.00001 -0.00117 0.00016 -0.00101 -1.12732 D46 -1.07546 -0.00001 -0.00130 -0.00002 -0.00132 -1.07677 D47 1.02651 -0.00001 -0.00127 -0.00015 -0.00142 1.02509 D48 3.11576 -0.00000 -0.00134 -0.00009 -0.00143 3.11433 D49 -0.73599 -0.00002 -0.00036 -0.00139 -0.00175 -0.73774 D50 1.43712 -0.00001 -0.00044 -0.00113 -0.00158 1.43554 D51 -2.79062 -0.00002 -0.00054 -0.00123 -0.00176 -2.79238 D52 0.96456 0.00001 0.00046 0.00016 0.00062 0.96518 D53 3.07372 0.00000 0.00060 -0.00026 0.00033 3.07405 D54 -1.13176 0.00002 0.00051 0.00004 0.00055 -1.13120 D55 3.04493 0.00001 0.00044 0.00034 0.00078 3.04570 D56 -1.12910 -0.00000 0.00057 -0.00008 0.00049 -1.12861 D57 0.94861 0.00002 0.00048 0.00022 0.00071 0.94931 D58 -1.11116 -0.00001 0.00055 0.00013 0.00068 -1.11048 D59 0.99800 -0.00001 0.00068 -0.00029 0.00040 0.99839 D60 3.07570 0.00001 0.00060 0.00002 0.00062 3.07632 D61 -3.02995 -0.00001 0.00154 0.00027 0.00181 -3.02813 D62 1.14298 -0.00001 0.00182 0.00008 0.00190 1.14488 D63 -0.96771 0.00001 0.00150 0.00036 0.00186 -0.96585 D64 2.97016 0.00003 -0.00136 -0.00021 -0.00157 2.96859 D65 -0.17248 -0.00000 -0.00168 -0.00119 -0.00286 -0.17535 D66 0.10025 0.00004 0.00239 0.00262 0.00501 0.10526 D67 -3.04240 0.00001 0.00208 0.00164 0.00372 -3.03868 D68 -1.00005 -0.00002 0.00090 0.00027 0.00117 -0.99888 D69 -3.12077 -0.00003 0.00082 0.00042 0.00124 -3.11953 D70 1.09096 -0.00004 0.00063 0.00031 0.00094 1.09190 D71 -3.01044 0.00007 0.00172 0.00056 0.00228 -3.00816 D72 1.15202 0.00006 0.00164 0.00071 0.00234 1.15437 D73 -0.91943 0.00005 0.00145 0.00060 0.00204 -0.91739 D74 1.15723 0.00001 0.00115 0.00043 0.00159 1.15882 D75 -0.96349 0.00001 0.00107 0.00058 0.00166 -0.96183 D76 -3.03494 -0.00000 0.00088 0.00047 0.00135 -3.03359 D77 -1.28283 0.00007 0.00352 -0.00007 0.00345 -1.27938 D78 1.83014 -0.00000 0.00197 0.00006 0.00203 1.83217 D79 0.80213 0.00005 0.00328 -0.00011 0.00318 0.80530 D80 -2.36808 -0.00002 0.00173 0.00002 0.00175 -2.36633 D81 2.91971 0.00005 0.00354 -0.00001 0.00352 2.92324 D82 -0.25050 -0.00002 0.00198 0.00011 0.00210 -0.24840 D83 -1.42217 0.00005 0.00211 -0.00072 0.00139 -1.42078 D84 2.72948 0.00003 0.00196 -0.00097 0.00099 2.73046 D85 0.54535 -0.00001 0.00133 -0.00095 0.00038 0.54572 D86 3.03565 0.00000 -0.00033 0.00059 0.00026 3.03592 D87 0.95322 -0.00001 -0.00031 0.00042 0.00012 0.95334 D88 -1.13366 -0.00001 -0.00021 0.00037 0.00016 -1.13349 D89 0.95384 0.00002 -0.00024 0.00078 0.00054 0.95438 D90 -1.12859 0.00000 -0.00022 0.00061 0.00039 -1.12820 D91 3.06772 -0.00000 -0.00012 0.00055 0.00044 3.06815 D92 -1.14825 0.00002 -0.00039 0.00100 0.00061 -1.14763 D93 3.05251 0.00001 -0.00037 0.00084 0.00047 3.05297 D94 0.96563 0.00000 -0.00027 0.00078 0.00051 0.96614 D95 -2.86788 -0.00001 -0.00049 -0.00045 -0.00095 -2.86883 D96 -0.74128 -0.00001 -0.00055 -0.00044 -0.00099 -0.74227 D97 1.33989 -0.00003 -0.00035 -0.00078 -0.00113 1.33875 D98 2.41112 0.00001 0.00342 0.00251 0.00592 2.41705 D99 -1.83161 0.00002 0.00360 0.00268 0.00628 -1.82533 D100 0.28259 0.00001 0.00342 0.00258 0.00601 0.28860 D101 -0.72943 0.00003 0.00373 0.00348 0.00720 -0.72222 D102 1.31103 0.00005 0.00390 0.00365 0.00756 1.31859 D103 -2.85796 0.00004 0.00373 0.00355 0.00729 -2.85067 D104 3.10195 -0.00007 -0.00174 -0.00041 -0.00215 3.09980 D105 -0.01043 0.00001 -0.00016 -0.00054 -0.00070 -0.01113 D106 -2.93528 0.00003 -0.00287 0.00197 -0.00090 -2.93618 D107 -0.87042 0.00004 -0.00291 0.00215 -0.00077 -0.87119 D108 1.24960 0.00003 -0.00289 0.00207 -0.00082 1.24878 Item Value Threshold Converged? Maximum Force 0.000253 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.054980 0.010000 NO RMS Displacement 0.008434 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545242 0.000000 3 O 1.445513 2.468138 0.000000 4 C 1.536876 2.566735 2.354878 0.000000 5 C 2.536106 1.535708 2.874764 3.905690 0.000000 6 N 2.458360 1.453075 3.732040 3.076718 2.463862 7 C 2.428579 2.915956 1.423725 3.693253 2.511258 8 C 2.541660 3.909632 2.998336 1.535854 5.077270 9 O 2.434280 3.088297 2.654480 1.420826 4.355638 10 C 2.907973 2.519615 2.422149 4.251274 1.534670 11 O 3.758028 2.384607 4.154728 4.930589 1.421656 12 C 3.571724 2.484240 4.805387 3.764302 3.501312 13 C 3.684917 4.303172 2.315927 4.628531 3.918150 14 O 2.913337 3.502102 2.345192 4.284274 2.922982 15 C 3.900719 5.088765 4.333410 2.535294 6.400343 16 O 2.894112 4.186943 3.644085 2.389314 5.234945 17 C 4.795912 3.818350 6.127452 4.953264 4.632030 18 O 3.937590 2.843477 4.975090 3.893088 3.919074 19 O 4.211087 4.604783 2.857590 4.935185 4.314877 20 O 4.485067 5.290627 3.157096 5.381554 4.872961 21 O 4.897262 6.227480 5.215509 3.743954 7.430654 22 H 1.095374 2.179559 2.077523 2.163672 2.861918 23 H 2.168871 1.093935 2.795370 2.710215 2.158958 24 H 2.148187 2.679386 3.297327 1.094561 4.170618 25 H 2.814768 2.156502 3.269482 4.281839 1.102370 26 H 2.847774 2.117410 4.132415 3.625933 2.707511 27 H 2.770852 4.267297 2.671082 2.163952 5.207123 28 H 2.431293 3.179685 2.097541 1.926750 4.174412 29 H 3.902918 3.476914 3.361768 5.306640 2.175840 30 H 3.288072 2.783349 2.695989 4.362342 2.154670 31 H 4.470319 3.229898 4.711062 5.756688 1.950701 32 H 3.448478 4.303645 2.678007 4.623677 3.870323 33 H 4.170787 5.121586 4.893098 2.729647 6.549520 34 H 4.234781 5.347145 4.421288 2.827676 6.646061 35 H 3.829319 5.155787 4.432421 3.202277 6.187767 36 H 5.406061 4.560214 6.753497 5.266179 5.550253 37 H 5.500124 4.314015 6.742064 5.829920 4.836605 38 H 4.791213 4.023702 6.180648 5.036585 4.758267 39 H 5.073774 5.564747 3.668491 5.695009 5.272685 40 H 5.725281 6.976288 6.094084 4.459959 8.250751 6 7 8 9 10 6 N 0.000000 7 C 4.226061 0.000000 8 C 4.323469 4.313605 0.000000 9 O 3.849614 3.992660 2.436985 0.000000 10 C 3.808498 1.529648 5.260084 4.415506 0.000000 11 O 2.863709 3.775229 6.255760 5.197215 2.443475 12 C 1.375795 5.397586 5.088608 4.255238 4.819913 13 C 5.681880 1.543114 5.012100 4.604347 2.588620 14 O 4.512161 1.395389 4.628439 4.943445 2.374736 15 C 5.346430 5.712933 1.524864 2.906133 6.601943 16 O 4.270726 4.716525 1.423673 3.649305 5.649674 17 C 2.443305 6.659495 6.080916 5.609550 6.080567 18 O 2.284384 5.655484 5.330213 3.962554 5.006857 19 O 6.054084 2.415311 5.504998 4.519027 2.911128 20 O 6.592973 2.418367 5.461172 5.479838 3.609785 21 O 6.453455 6.493127 2.357984 4.245280 7.568825 22 H 2.665450 2.733585 2.643610 3.357612 3.370525 23 H 2.048533 3.368178 4.208395 2.713570 2.817107 24 H 2.654456 4.523796 2.146245 2.030025 4.843543 25 H 2.671183 2.765736 5.238017 5.010182 2.158324 26 H 1.011350 4.462549 4.632327 4.617500 4.126087 27 H 4.961598 3.900429 1.102591 2.728213 5.075515 28 H 4.236242 3.361490 2.749303 0.973264 3.904741 29 H 4.623834 2.157066 6.234742 5.502140 1.096615 30 H 4.140318 2.157056 5.495513 4.174155 1.093499 31 H 3.699716 4.054562 7.006228 6.049049 2.645202 32 H 5.317254 1.918436 4.673250 5.259537 3.182906 33 H 5.101889 6.273421 2.155609 3.168164 6.976074 34 H 5.785645 5.824928 2.166884 2.633717 6.680790 35 H 5.214022 5.497012 1.920393 4.321404 6.534475 36 H 3.251639 7.440459 6.327452 5.821168 6.933630 37 H 3.050821 7.100256 7.037720 6.396448 6.312248 38 H 2.571687 6.671099 5.966805 5.930989 6.239111 39 H 7.010730 3.246401 6.104009 5.211796 3.836673 40 H 7.110917 7.406095 3.203649 4.836153 8.434156 11 12 13 14 15 11 O 0.000000 12 C 3.428522 0.000000 13 C 5.018179 6.774126 0.000000 14 O 4.243908 5.832536 2.383215 0.000000 15 C 7.463252 5.815603 6.260626 6.129972 0.000000 16 O 6.443010 5.149902 5.622077 4.625181 2.410033 17 C 4.424620 1.522595 8.108506 6.878842 6.714263 18 O 3.700637 1.221419 6.872420 6.345312 5.879960 19 O 5.166724 6.951609 1.341290 3.575247 6.568756 20 O 6.035068 7.766274 1.211662 2.661629 6.698187 21 O 8.594899 7.026467 6.922549 6.695123 1.433112 22 H 4.157461 3.932120 4.055486 2.656410 4.107250 23 H 2.573023 2.508879 4.520766 4.260698 5.173396 24 H 4.998622 3.064069 5.604556 5.020627 2.769016 25 H 2.080090 3.875749 4.243043 2.611378 6.649325 26 H 3.174363 2.054731 5.986136 4.432533 5.741949 27 H 6.479637 5.852656 4.309816 4.231822 2.144760 28 H 5.097590 4.812754 3.749137 4.441827 3.424917 29 H 2.753938 5.636379 2.882921 2.589713 7.620109 30 H 2.652156 4.917817 2.780526 3.314777 6.687003 31 H 0.969986 4.307892 5.200272 4.361729 8.282152 32 H 5.201919 6.640720 2.311272 0.975981 6.130974 33 H 7.480883 5.356590 6.997566 6.683001 1.100604 34 H 7.651156 6.167881 6.176138 6.451945 1.096300 35 H 7.412405 6.035562 6.259244 5.340999 2.394657 36 H 5.360797 2.140382 8.837617 7.735089 6.719624 37 H 4.318134 2.143719 8.551420 7.319182 7.735386 38 H 4.753152 2.203559 8.171389 6.673123 6.677285 39 H 6.111341 7.906823 1.874279 4.250401 7.080433 40 H 9.358421 7.547744 7.821573 7.647815 1.965827 16 17 18 19 20 16 O 0.000000 17 C 5.859187 0.000000 18 O 5.688550 2.405701 0.000000 19 O 6.358083 8.388505 6.815409 0.000000 20 O 5.942526 9.035946 7.952965 2.256143 0.000000 21 O 2.696897 7.801697 7.211469 7.377132 7.131382 22 H 2.438254 4.896380 4.566331 4.851566 4.632468 23 H 4.773522 4.010115 2.358448 4.500401 5.624560 24 H 2.604984 4.099773 3.255641 5.889809 6.394411 25 H 5.106925 4.741482 4.562223 4.916760 4.991954 26 H 4.268280 2.539915 3.162079 6.542245 6.777205 27 H 2.081570 6.946713 6.051932 4.847520 4.612392 28 H 3.986396 6.235463 4.539933 3.587679 4.634678 29 H 6.522977 6.786227 5.880938 3.264717 3.705149 30 H 6.116443 6.296106 4.832934 2.568214 3.945232 31 H 7.127124 5.155257 4.631079 5.398437 6.133445 32 H 4.672905 7.689733 7.131138 3.636487 2.146543 33 H 2.698897 6.096904 5.419711 7.275232 7.535080 34 H 3.360388 7.207453 6.023571 6.274529 6.664571 35 H 0.973331 6.660804 6.554442 7.013938 6.446092 36 H 6.162685 1.092645 2.626753 9.047629 9.778700 37 H 6.837341 1.095846 2.826315 8.784571 9.512918 38 H 5.493729 1.095002 3.299008 8.619173 8.992816 39 H 6.995366 9.350093 7.741108 0.976700 2.305180 40 H 3.520524 8.246854 7.670706 8.203485 8.048152 21 22 23 24 25 21 O 0.000000 22 H 4.857494 0.000000 23 H 6.448634 3.070587 0.000000 24 H 4.013524 2.590672 2.798382 0.000000 25 H 7.532048 2.700886 3.057286 4.506667 0.000000 26 H 6.691950 2.652012 2.951028 3.221335 2.487488 27 H 2.630201 2.890972 4.562266 3.056601 5.372504 28 H 4.613155 3.393959 2.832414 2.797541 4.864222 29 H 8.517892 4.192349 3.820319 5.889941 2.479382 30 H 7.763841 4.012624 2.637948 4.958960 3.058108 31 H 9.357545 4.752453 3.496238 5.885098 2.291881 32 H 6.519148 3.133642 5.014339 5.459858 3.571981 33 H 2.094500 4.370479 5.169504 2.509441 6.800770 34 H 2.103232 4.670036 5.228989 3.201653 7.047843 35 H 2.140020 3.362000 5.710072 3.400137 6.026461 36 H 7.811867 5.567190 4.597134 4.288378 5.734766 37 H 8.849171 5.625492 4.452321 5.055522 4.951390 38 H 7.614922 4.643503 4.475233 4.204746 4.620550 39 H 7.783403 5.668705 5.445921 6.693656 5.828366 40 H 0.968132 5.725690 7.124994 4.586374 8.383553 26 27 28 29 30 26 H 0.000000 27 H 5.260283 0.000000 28 H 4.964141 2.652926 0.000000 29 H 4.796625 5.982214 4.949798 0.000000 30 H 4.672721 5.309433 3.607853 1.776970 0.000000 31 H 3.832350 7.147687 5.861510 2.548361 2.966256 32 H 5.232212 4.088170 4.690703 3.350476 4.005260 33 H 5.504587 3.056076 3.913291 8.021274 7.049833 34 H 6.323533 2.452366 3.069760 7.718131 6.598000 35 H 5.176879 2.395562 4.651480 7.384637 6.996698 36 H 3.464476 7.278411 6.562075 7.709322 7.056040 37 H 3.097005 7.843852 6.946274 6.893805 6.502180 38 H 2.251635 6.838906 6.535589 6.896499 6.627758 39 H 7.487861 5.330443 4.247071 4.057907 3.500238 40 H 7.376760 3.548869 5.287924 9.408556 8.576269 31 32 33 34 35 31 H 0.000000 32 H 5.315212 0.000000 33 H 8.350207 6.808735 0.000000 34 H 8.483750 6.439627 1.785276 0.000000 35 H 8.084334 5.249355 2.751821 3.412728 0.000000 36 H 6.139396 8.501633 5.961562 7.183557 6.882821 37 H 4.927858 8.193419 7.151272 8.182324 7.669155 38 H 5.400605 7.442370 6.082201 7.314826 6.248131 39 H 6.292766 4.127985 7.868253 6.711746 7.567540 40 H 10.155835 7.485228 2.284463 2.427057 2.921714 36 37 38 39 40 36 H 0.000000 37 H 1.765998 0.000000 38 H 1.784001 1.778911 0.000000 39 H 9.990882 9.757990 9.573341 0.000000 40 H 8.136436 9.316135 8.087414 8.590287 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125602 0.145353 -0.298712 2 6 0 0.545839 -1.302497 0.040268 3 8 0 -1.224882 0.413911 0.141265 4 6 0 0.976998 1.197719 0.429049 5 6 0 -0.507193 -2.305701 -0.452789 6 7 0 1.849547 -1.591548 -0.532636 7 6 0 -2.222080 -0.473858 -0.353159 8 6 0 0.809004 2.591195 -0.194528 9 8 0 0.669765 1.221147 1.816063 10 6 0 -1.899107 -1.911058 0.059112 11 8 0 -0.124919 -3.590734 0.020144 12 6 0 2.916799 -2.021613 0.221571 13 6 0 -3.516354 0.100137 0.260508 14 8 0 -2.338708 -0.428217 -1.742916 15 6 0 1.638086 3.643033 0.534491 16 8 0 1.229047 2.508975 -1.552339 17 6 0 4.119113 -2.494980 -0.583822 18 8 0 2.911355 -2.025068 1.442973 19 8 0 -3.634856 -0.133188 1.576022 20 8 0 -4.320500 0.727601 -0.393526 21 8 0 1.499655 4.845440 -0.232885 22 1 0 0.186624 0.311561 -1.379682 23 1 0 0.659051 -1.402592 1.123716 24 1 0 2.029003 0.908587 0.341010 25 1 0 -0.517317 -2.290076 -1.555002 26 1 0 1.900582 -1.706116 -1.536179 27 1 0 -0.252080 2.885699 -0.139088 28 1 0 -0.299704 1.155571 1.871486 29 1 0 -2.662384 -2.585499 -0.347215 30 1 0 -1.912543 -1.989957 1.149678 31 1 0 -0.726368 -4.242402 -0.372870 32 1 0 -2.894158 0.346640 -1.951750 33 1 0 2.689355 3.318927 0.567927 34 1 0 1.276827 3.771281 1.561583 35 1 0 1.350486 3.432858 -1.833524 36 1 0 5.029291 -2.122434 -0.107736 37 1 0 4.154685 -3.589879 -0.555415 38 1 0 4.101148 -2.173545 -1.630430 39 1 0 -4.459866 0.300792 1.867506 40 1 0 2.152632 5.486089 0.084084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904152 0.2691344 0.1638417 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.9890821181 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34995150 A.U. after 11 cycles Convg = 0.5748D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000132023 RMS 0.000021969 Step number 34 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.23D+00 RLast= 4.02D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00100 0.00170 0.00269 0.00307 0.00454 Eigenvalues --- 0.00519 0.00533 0.00574 0.00832 0.01086 Eigenvalues --- 0.01153 0.01218 0.01351 0.01440 0.01671 Eigenvalues --- 0.02354 0.02565 0.02744 0.02938 0.03447 Eigenvalues --- 0.04145 0.04290 0.04327 0.04425 0.04611 Eigenvalues --- 0.04703 0.04913 0.05133 0.05214 0.05294 Eigenvalues --- 0.05736 0.05780 0.05848 0.06105 0.06193 Eigenvalues --- 0.06900 0.07287 0.07386 0.07504 0.07752 Eigenvalues --- 0.07900 0.08054 0.08387 0.09139 0.11145 Eigenvalues --- 0.11403 0.12120 0.13478 0.14676 0.15191 Eigenvalues --- 0.15493 0.15757 0.15930 0.15999 0.16017 Eigenvalues --- 0.16046 0.16154 0.16169 0.16297 0.16720 Eigenvalues --- 0.17281 0.17666 0.17931 0.18886 0.19188 Eigenvalues --- 0.19715 0.20317 0.21255 0.22102 0.23585 Eigenvalues --- 0.24304 0.24824 0.25200 0.25432 0.26558 Eigenvalues --- 0.26666 0.27406 0.27663 0.29039 0.29530 Eigenvalues --- 0.31255 0.34100 0.34279 0.34335 0.34385 Eigenvalues --- 0.34413 0.34496 0.34535 0.34545 0.34576 Eigenvalues --- 0.34590 0.34674 0.34697 0.35718 0.37139 Eigenvalues --- 0.38050 0.38961 0.40798 0.41420 0.41490 Eigenvalues --- 0.41757 0.42103 0.45179 0.51298 0.51337 Eigenvalues --- 0.51402 0.51508 0.52147 0.61184 0.64195 Eigenvalues --- 0.71914 0.82484 0.93975 1.008271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.412 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.00570 0.02356 -0.27055 0.21914 -0.11728 DIIS coeff's: 0.21496 -0.14530 0.09499 -0.15931 0.06061 DIIS coeff's: -0.06822 0.14171 Cosine: 0.509 > 0.500 Length: 2.368 GDIIS step was calculated using 12 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00462285 RMS(Int)= 0.00001453 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92009 0.00007 0.00025 0.00014 0.00038 2.92047 R2 2.73162 -0.00005 0.00002 -0.00007 -0.00005 2.73158 R3 2.90427 -0.00003 0.00006 -0.00010 -0.00004 2.90423 R4 2.06996 0.00001 -0.00003 0.00006 0.00003 2.06999 R5 2.90207 0.00002 -0.00011 0.00012 0.00002 2.90208 R6 2.74591 0.00001 0.00013 0.00003 0.00017 2.74608 R7 2.06724 0.00002 0.00003 0.00004 0.00007 2.06731 R8 2.69045 0.00004 -0.00033 -0.00004 -0.00037 2.69008 R9 2.90234 0.00002 0.00006 0.00002 0.00008 2.90242 R10 2.68497 -0.00004 -0.00008 -0.00003 -0.00011 2.68486 R11 2.06842 -0.00002 -0.00005 -0.00004 -0.00009 2.06833 R12 2.90011 0.00007 -0.00002 0.00018 0.00016 2.90026 R13 2.68654 -0.00000 0.00004 -0.00001 0.00003 2.68657 R14 2.08318 -0.00002 0.00000 -0.00004 -0.00003 2.08315 R15 2.59987 0.00001 -0.00019 0.00009 -0.00009 2.59978 R16 1.91117 0.00000 -0.00003 0.00002 -0.00001 1.91117 R17 2.89062 -0.00007 0.00002 -0.00027 -0.00024 2.89037 R18 2.91606 -0.00004 -0.00001 -0.00022 -0.00023 2.91583 R19 2.63690 -0.00013 0.00035 -0.00025 0.00011 2.63701 R20 2.88158 0.00001 -0.00001 0.00006 0.00005 2.88163 R21 2.69035 0.00000 0.00001 -0.00006 -0.00005 2.69030 R22 2.08359 0.00001 0.00003 0.00002 0.00005 2.08365 R23 1.83920 0.00000 -0.00001 0.00001 -0.00000 1.83920 R24 2.07230 -0.00001 0.00001 -0.00003 -0.00002 2.07229 R25 2.06641 -0.00001 0.00004 -0.00003 0.00001 2.06643 R26 1.83301 -0.00000 0.00001 -0.00001 0.00000 1.83301 R27 2.87729 0.00003 0.00008 0.00006 0.00013 2.87742 R28 2.30815 -0.00001 0.00012 -0.00005 0.00006 2.30821 R29 2.53467 0.00008 0.00010 0.00000 0.00010 2.53477 R30 2.28971 -0.00002 0.00007 -0.00002 0.00005 2.28976 R31 1.84434 -0.00000 0.00002 0.00001 0.00002 1.84436 R32 2.70819 0.00002 0.00009 -0.00000 0.00009 2.70828 R33 2.07984 -0.00000 -0.00004 0.00000 -0.00004 2.07980 R34 2.07171 0.00000 0.00001 -0.00000 0.00001 2.07172 R35 1.83933 0.00001 0.00001 -0.00000 0.00001 1.83934 R36 2.06480 -0.00001 0.00003 -0.00003 -0.00000 2.06480 R37 2.07085 0.00000 -0.00004 0.00002 -0.00002 2.07083 R38 2.06925 0.00000 -0.00001 0.00001 0.00000 2.06926 R39 1.84570 -0.00000 0.00008 -0.00002 0.00007 1.84576 R40 1.82950 -0.00000 0.00000 -0.00001 -0.00001 1.82949 A1 1.94055 -0.00001 0.00030 0.00004 0.00034 1.94088 A2 1.96823 0.00006 -0.00005 0.00026 0.00021 1.96844 A3 1.92145 -0.00002 -0.00024 -0.00010 -0.00035 1.92110 A4 1.81957 -0.00004 -0.00023 -0.00014 -0.00037 1.81919 A5 1.90099 0.00002 0.00015 0.00013 0.00028 1.90127 A6 1.90980 -0.00002 0.00009 -0.00018 -0.00009 1.90970 A7 1.93389 0.00001 0.00018 0.00010 0.00028 1.93417 A8 1.92186 -0.00004 0.00007 -0.00050 -0.00043 1.92142 A9 1.90831 -0.00001 -0.00020 -0.00026 -0.00045 1.90786 A10 1.93765 0.00003 -0.00053 0.00019 -0.00035 1.93730 A11 1.90623 -0.00001 0.00014 0.00008 0.00022 1.90644 A12 1.85400 0.00003 0.00035 0.00040 0.00075 1.85476 A13 2.01841 0.00001 0.00032 0.00006 0.00038 2.01879 A14 1.94810 0.00001 0.00008 -0.00011 -0.00003 1.94807 A15 1.93239 -0.00001 -0.00015 0.00003 -0.00011 1.93228 A16 1.88965 0.00000 0.00017 -0.00000 0.00017 1.88982 A17 1.93664 0.00000 -0.00011 0.00010 -0.00001 1.93664 A18 1.88824 -0.00001 0.00019 -0.00019 0.00000 1.88824 A19 1.86576 0.00001 -0.00018 0.00017 -0.00002 1.86574 A20 1.92499 -0.00001 0.00018 0.00022 0.00041 1.92540 A21 1.87474 -0.00001 0.00000 -0.00003 -0.00002 1.87472 A22 1.89447 0.00002 0.00006 -0.00002 0.00004 1.89451 A23 1.94481 0.00003 0.00006 0.00018 0.00024 1.94505 A24 1.89815 -0.00003 -0.00027 -0.00031 -0.00059 1.89756 A25 1.92612 -0.00000 -0.00003 -0.00003 -0.00006 1.92606 A26 2.14366 0.00005 0.00039 -0.00007 0.00038 2.14403 A27 2.04771 -0.00002 0.00003 -0.00022 -0.00014 2.04757 A28 2.05942 -0.00003 0.00002 -0.00034 -0.00026 2.05915 A29 1.92238 0.00002 -0.00003 -0.00014 -0.00017 1.92220 A30 1.78997 -0.00002 0.00070 -0.00017 0.00052 1.79049 A31 1.96494 -0.00001 -0.00045 0.00015 -0.00031 1.96464 A32 2.00358 -0.00003 -0.00061 -0.00020 -0.00081 2.00277 A33 1.89316 0.00000 0.00040 0.00026 0.00067 1.89383 A34 1.89000 0.00004 -0.00003 0.00009 0.00005 1.89005 A35 1.95224 0.00001 -0.00003 0.00009 0.00006 1.95230 A36 1.87817 -0.00001 0.00026 -0.00026 0.00000 1.87817 A37 1.90412 0.00003 0.00003 0.00038 0.00041 1.90453 A38 1.91282 0.00000 -0.00010 0.00005 -0.00005 1.91277 A39 1.89121 -0.00003 -0.00017 -0.00020 -0.00036 1.89084 A40 1.92550 0.00000 0.00001 -0.00006 -0.00005 1.92545 A41 1.84406 -0.00002 -0.00004 -0.00012 -0.00016 1.84389 A42 1.92113 -0.00001 0.00001 -0.00018 -0.00017 1.92096 A43 1.92787 -0.00000 -0.00012 -0.00008 -0.00019 1.92768 A44 1.90208 0.00002 0.00011 0.00015 0.00026 1.90234 A45 1.90819 0.00000 -0.00002 -0.00008 -0.00010 1.90809 A46 1.91133 -0.00001 0.00008 -0.00003 0.00005 1.91138 A47 1.89295 0.00001 -0.00006 0.00022 0.00016 1.89311 A48 1.88152 -0.00000 -0.00001 -0.00003 -0.00004 1.88149 A49 2.00398 -0.00002 0.00013 -0.00011 0.00001 2.00400 A50 2.14792 0.00000 -0.00006 -0.00001 -0.00007 2.14786 A51 2.13128 0.00002 -0.00007 0.00012 0.00005 2.13133 A52 1.98170 0.00001 0.00005 0.00015 0.00020 1.98190 A53 2.13485 -0.00001 -0.00007 -0.00017 -0.00024 2.13461 A54 2.16622 0.00001 0.00003 0.00002 0.00006 2.16627 A55 1.86152 -0.00002 0.00003 -0.00021 -0.00018 1.86134 A56 1.84443 -0.00001 0.00009 -0.00014 -0.00005 1.84438 A57 1.90787 0.00001 -0.00001 0.00015 0.00014 1.90801 A58 1.92776 0.00000 -0.00002 0.00007 0.00005 1.92781 A59 1.93436 -0.00000 0.00001 0.00002 0.00003 1.93439 A60 1.95161 -0.00001 -0.00008 -0.00010 -0.00018 1.95143 A61 1.89731 -0.00000 0.00002 0.00000 0.00002 1.89733 A62 1.83125 -0.00002 -0.00006 -0.00017 -0.00023 1.83102 A63 1.89790 -0.00001 0.00002 -0.00012 -0.00009 1.89781 A64 1.89922 0.00003 -0.00011 0.00025 0.00014 1.89936 A65 1.98380 -0.00002 0.00012 -0.00015 -0.00003 1.98377 A66 1.87793 0.00000 -0.00003 0.00008 0.00004 1.87797 A67 1.90714 0.00001 -0.00009 0.00001 -0.00008 1.90707 A68 1.89505 -0.00001 0.00008 -0.00006 0.00002 1.89507 A69 1.86506 0.00003 0.00003 0.00006 0.00009 1.86515 A70 1.89099 -0.00000 -0.00004 -0.00002 -0.00006 1.89093 D1 0.88812 -0.00002 -0.00124 -0.00079 -0.00203 0.88609 D2 3.03861 -0.00000 -0.00175 -0.00083 -0.00259 3.03602 D3 -1.21383 0.00000 -0.00140 -0.00078 -0.00219 -1.21601 D4 2.92464 -0.00003 -0.00137 -0.00078 -0.00215 2.92250 D5 -1.20806 -0.00001 -0.00188 -0.00082 -0.00270 -1.21075 D6 0.82269 -0.00001 -0.00153 -0.00077 -0.00230 0.82040 D7 -1.22021 -0.00002 -0.00146 -0.00091 -0.00237 -1.22258 D8 0.93028 -0.00001 -0.00197 -0.00095 -0.00292 0.92735 D9 2.96103 -0.00000 -0.00162 -0.00090 -0.00252 2.95850 D10 -0.97168 0.00002 0.00092 0.00007 0.00098 -0.97069 D11 -3.09724 -0.00003 0.00096 -0.00018 0.00078 -3.09646 D12 1.14865 -0.00000 0.00091 0.00005 0.00095 1.14959 D13 2.87240 0.00000 -0.00083 0.00088 0.00005 2.87245 D14 -1.24404 0.00000 -0.00101 0.00095 -0.00006 -1.24410 D15 0.79594 0.00000 -0.00122 0.00117 -0.00004 0.79589 D16 -1.30362 0.00000 -0.00064 0.00098 0.00033 -1.30329 D17 0.86312 -0.00000 -0.00083 0.00105 0.00022 0.86334 D18 2.90310 0.00000 -0.00103 0.00127 0.00024 2.90334 D19 0.72755 0.00000 -0.00055 0.00097 0.00042 0.72797 D20 2.89430 -0.00000 -0.00073 0.00104 0.00031 2.89460 D21 -1.34891 0.00000 -0.00094 0.00126 0.00033 -1.34859 D22 -0.91073 0.00002 0.00074 0.00068 0.00142 -0.90931 D23 -3.03335 -0.00001 0.00055 0.00035 0.00090 -3.03245 D24 1.16717 -0.00001 0.00055 0.00042 0.00096 1.16814 D25 -3.05207 0.00005 0.00090 0.00112 0.00202 -3.05005 D26 1.10849 0.00002 0.00071 0.00079 0.00150 1.10999 D27 -0.97417 0.00002 0.00071 0.00086 0.00157 -0.97261 D28 1.19246 0.00000 0.00070 0.00047 0.00117 1.19363 D29 -0.93016 -0.00002 0.00051 0.00014 0.00065 -0.92951 D30 -3.01282 -0.00002 0.00051 0.00021 0.00072 -3.01211 D31 2.15880 -0.00002 -0.00994 0.00192 -0.00802 2.15078 D32 -1.25931 -0.00002 -0.00743 -0.00074 -0.00818 -1.26748 D33 -1.97610 -0.00002 -0.01003 0.00182 -0.00821 -1.98431 D34 0.88898 -0.00002 -0.00752 -0.00084 -0.00836 0.88062 D35 0.09432 0.00000 -0.00995 0.00226 -0.00768 0.08664 D36 2.95940 0.00000 -0.00744 -0.00040 -0.00784 2.95156 D37 1.02568 0.00003 -0.00023 0.00065 0.00042 1.02610 D38 -3.11700 -0.00002 -0.00056 0.00025 -0.00032 -3.11732 D39 -1.08968 0.00002 -0.00042 0.00032 -0.00010 -1.08977 D40 3.12911 -0.00002 -0.00096 -0.00047 -0.00143 3.12768 D41 -1.05221 -0.00001 -0.00093 -0.00052 -0.00145 -1.05366 D42 1.03703 -0.00000 -0.00075 -0.00053 -0.00128 1.03575 D43 0.96476 -0.00001 -0.00075 -0.00051 -0.00126 0.96350 D44 3.06662 -0.00000 -0.00072 -0.00056 -0.00128 3.06535 D45 -1.12732 0.00001 -0.00054 -0.00057 -0.00111 -1.12843 D46 -1.07677 -0.00001 -0.00058 -0.00065 -0.00123 -1.07801 D47 1.02509 -0.00001 -0.00055 -0.00070 -0.00125 1.02384 D48 3.11433 0.00000 -0.00037 -0.00071 -0.00109 3.11325 D49 -0.73774 -0.00001 -0.00093 -0.00086 -0.00179 -0.73953 D50 1.43554 -0.00001 -0.00101 -0.00091 -0.00192 1.43363 D51 -2.79238 -0.00001 -0.00095 -0.00098 -0.00193 -2.79431 D52 0.96518 0.00000 -0.00000 -0.00005 -0.00005 0.96513 D53 3.07405 -0.00000 -0.00009 -0.00032 -0.00041 3.07364 D54 -1.13120 0.00001 -0.00017 -0.00000 -0.00017 -1.13137 D55 3.04570 -0.00000 0.00017 0.00017 0.00034 3.04604 D56 -1.12861 -0.00001 0.00008 -0.00010 -0.00002 -1.12863 D57 0.94931 0.00001 -0.00000 0.00022 0.00022 0.94954 D58 -1.11048 -0.00000 -0.00002 0.00003 0.00002 -1.11046 D59 0.99839 -0.00001 -0.00010 -0.00024 -0.00034 0.99805 D60 3.07632 0.00001 -0.00018 0.00008 -0.00010 3.07622 D61 -3.02813 -0.00001 -0.00172 0.00020 -0.00152 -3.02965 D62 1.14488 -0.00001 -0.00199 -0.00017 -0.00215 1.14272 D63 -0.96585 0.00000 -0.00166 0.00014 -0.00152 -0.96737 D64 2.96859 0.00001 0.00144 -0.00068 0.00076 2.96936 D65 -0.17535 0.00002 0.00147 -0.00083 0.00063 -0.17472 D66 0.10526 0.00001 -0.00108 0.00198 0.00090 0.10616 D67 -3.03868 0.00001 -0.00106 0.00183 0.00077 -3.03791 D68 -0.99888 -0.00001 -0.00019 -0.00049 -0.00068 -0.99956 D69 -3.11953 -0.00001 -0.00004 -0.00023 -0.00027 -3.11979 D70 1.09190 -0.00001 -0.00000 -0.00043 -0.00043 1.09147 D71 -3.00816 0.00002 -0.00067 -0.00005 -0.00072 -3.00888 D72 1.15437 0.00003 -0.00052 0.00022 -0.00031 1.15406 D73 -0.91739 0.00003 -0.00048 0.00001 -0.00047 -0.91786 D74 1.15882 -0.00001 -0.00051 -0.00022 -0.00073 1.15809 D75 -0.96183 -0.00000 -0.00036 0.00004 -0.00032 -0.96215 D76 -3.03359 -0.00001 -0.00032 -0.00016 -0.00049 -3.03408 D77 -1.27938 0.00002 0.00548 0.00028 0.00575 -1.27363 D78 1.83217 0.00001 0.00592 0.00033 0.00625 1.83842 D79 0.80530 0.00001 0.00557 -0.00011 0.00547 0.81077 D80 -2.36633 -0.00000 0.00602 -0.00006 0.00596 -2.36037 D81 2.92324 0.00002 0.00566 0.00016 0.00582 2.92905 D82 -0.24840 0.00001 0.00611 0.00021 0.00631 -0.24209 D83 -1.42078 0.00002 -0.00899 -0.00032 -0.00931 -1.43009 D84 2.73046 -0.00000 -0.00893 -0.00042 -0.00935 2.72111 D85 0.54572 0.00001 -0.00840 -0.00040 -0.00881 0.53692 D86 3.03592 -0.00000 0.00019 -0.00029 -0.00011 3.03581 D87 0.95334 -0.00001 0.00013 -0.00031 -0.00018 0.95316 D88 -1.13349 -0.00001 0.00013 -0.00046 -0.00033 -1.13382 D89 0.95438 0.00000 -0.00005 -0.00006 -0.00011 0.95427 D90 -1.12820 -0.00000 -0.00011 -0.00008 -0.00019 -1.12839 D91 3.06815 -0.00001 -0.00011 -0.00023 -0.00034 3.06782 D92 -1.14763 0.00002 0.00010 0.00010 0.00020 -1.14743 D93 3.05297 0.00001 0.00004 0.00008 0.00012 3.05310 D94 0.96614 0.00001 0.00004 -0.00006 -0.00002 0.96612 D95 -2.86883 0.00000 -0.00069 -0.00028 -0.00097 -2.86980 D96 -0.74227 0.00001 -0.00063 -0.00030 -0.00093 -0.74319 D97 1.33875 -0.00003 -0.00089 -0.00055 -0.00144 1.33732 D98 2.41705 0.00002 -0.00344 0.00247 -0.00097 2.41608 D99 -1.82533 0.00003 -0.00352 0.00263 -0.00089 -1.82622 D100 0.28860 0.00003 -0.00342 0.00263 -0.00078 0.28781 D101 -0.72222 0.00001 -0.00346 0.00262 -0.00084 -0.72306 D102 1.31859 0.00003 -0.00354 0.00279 -0.00076 1.31783 D103 -2.85067 0.00002 -0.00344 0.00279 -0.00065 -2.85133 D104 3.09980 -0.00000 0.00003 0.00008 0.00011 3.09990 D105 -0.01113 0.00001 -0.00043 0.00003 -0.00039 -0.01152 D106 -2.93618 0.00003 0.00328 0.00106 0.00434 -2.93184 D107 -0.87119 0.00004 0.00332 0.00116 0.00448 -0.86670 D108 1.24878 0.00003 0.00330 0.00111 0.00441 1.25319 Item Value Threshold Converged? Maximum Force 0.000132 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.022358 0.010000 NO RMS Displacement 0.004626 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545446 0.000000 3 O 1.445489 2.468571 0.000000 4 C 1.536854 2.567066 2.354500 0.000000 5 C 2.536524 1.535716 2.874596 3.905855 0.000000 6 N 2.458228 1.453163 3.732039 3.078284 2.463646 7 C 2.428683 2.916217 1.423529 3.692896 2.511070 8 C 2.541652 3.909951 2.997705 1.535896 5.077719 9 O 2.434122 3.088514 2.653973 1.420769 4.354718 10 C 2.908144 2.520049 2.421737 4.250695 1.534753 11 O 3.758328 2.384605 4.154642 4.930544 1.421673 12 C 3.568602 2.484530 4.804142 3.759571 3.504822 13 C 3.685178 4.303611 2.316166 4.628287 3.917560 14 O 2.913298 3.501816 2.344835 4.284181 2.923007 15 C 3.900759 5.089348 4.332187 2.535402 6.400722 16 O 2.894934 4.187724 3.644774 2.389327 5.237087 17 C 4.793897 3.818666 6.126532 4.950955 4.634619 18 O 3.932190 2.843814 4.972839 3.882419 3.925053 19 O 4.208776 4.604694 2.854846 4.930428 4.315645 20 O 4.487656 5.291726 3.159968 5.385232 4.871322 21 O 4.897313 6.227993 5.214442 3.744047 7.431264 22 H 1.095390 2.179497 2.077715 2.163596 2.863259 23 H 2.168742 1.093971 2.796524 2.709307 2.159152 24 H 2.148260 2.679865 3.297093 1.094513 4.171343 25 H 2.815700 2.156525 3.269274 4.283003 1.102353 26 H 2.851010 2.117401 4.133815 3.632917 2.704007 27 H 2.770625 4.267479 2.670301 2.164312 5.206953 28 H 2.431625 3.181029 2.097329 1.926587 4.174290 29 H 3.903133 3.477133 3.361343 5.306173 2.175767 30 H 3.287946 2.784168 2.695425 4.361060 2.154942 31 H 4.470698 3.229959 4.710416 5.756660 1.950692 32 H 3.454028 4.306927 2.681753 4.630079 3.871089 33 H 4.171338 5.122696 4.892330 2.729802 6.550772 34 H 4.234542 5.347638 4.419406 2.827988 6.645585 35 H 3.829810 5.156518 4.432345 3.202314 6.189653 36 H 5.401668 4.560180 6.750846 5.260775 5.552953 37 H 5.499694 4.314989 6.742746 5.827492 4.841572 38 H 4.790672 4.023708 6.180035 5.038727 4.757876 39 H 5.072309 5.565059 3.666876 5.691478 5.273150 40 H 5.724846 6.976168 6.093212 4.459601 8.250814 6 7 8 9 10 6 N 0.000000 7 C 4.225406 0.000000 8 C 4.324398 4.313191 0.000000 9 O 3.851954 3.991643 2.436970 0.000000 10 C 3.808622 1.529519 5.259604 4.413687 0.000000 11 O 2.864248 3.775222 6.256027 5.196004 2.443758 12 C 1.375744 5.398011 5.082525 4.252958 4.823391 13 C 5.681628 1.542992 5.011668 4.603516 2.587735 14 O 4.510107 1.395445 4.628507 4.942781 2.375241 15 C 5.348895 5.711799 1.524890 2.905553 6.600748 16 O 4.270767 4.718039 1.423646 3.649206 5.651299 17 C 2.443335 6.659489 6.077019 5.609369 6.083204 18 O 2.284327 5.656965 5.317885 3.954498 5.013070 19 O 6.053883 2.415406 5.499032 4.512962 2.912544 20 O 6.593096 2.418121 5.465800 5.483247 3.607265 21 O 6.455172 6.492233 2.357997 4.244974 7.567959 22 H 2.663667 2.734456 2.643650 3.357477 3.371796 23 H 2.049197 3.369494 4.207671 2.712925 2.818364 24 H 2.656905 4.523723 2.146248 2.029928 4.843477 25 H 2.670211 2.765022 5.239601 5.010136 2.157947 26 H 1.011347 4.461184 4.639851 4.623428 4.123481 27 H 4.961933 3.899501 1.102618 2.729080 5.074530 28 H 4.239004 3.360744 2.748241 0.973263 3.903566 29 H 4.623514 2.156875 6.234452 5.500297 1.096607 30 H 4.141532 2.156983 5.494124 4.171497 1.093506 31 H 3.700534 4.053859 7.006651 6.047267 2.644508 32 H 5.319593 1.918370 4.680949 5.264180 3.181570 33 H 5.105474 6.272963 2.155720 3.167074 6.975628 34 H 5.788677 5.822707 2.166948 2.633425 6.678396 35 H 5.214467 5.497702 1.920213 4.321193 6.535478 36 H 3.251348 7.439251 6.318784 5.819804 6.936439 37 H 3.051303 7.102929 7.034711 6.394316 6.317227 38 H 2.571606 6.669448 5.968003 5.934805 6.238842 39 H 7.010886 3.246504 6.099187 5.207278 3.837385 40 H 7.111753 7.405330 3.203264 4.836139 8.433177 11 12 13 14 15 11 O 0.000000 12 C 3.435557 0.000000 13 C 5.017679 6.774961 0.000000 14 O 4.244107 5.831417 2.383201 0.000000 15 C 7.463460 5.810021 6.258962 6.129698 0.000000 16 O 6.444832 5.142022 5.623549 4.627380 2.409994 17 C 4.430156 1.522665 8.108854 6.877111 6.711686 18 O 3.712247 1.221452 6.874422 6.345298 5.865990 19 O 5.168443 6.952878 1.341343 3.575955 6.560491 20 O 6.032845 7.767212 1.211688 2.660566 6.702133 21 O 8.595364 7.019938 6.921147 6.695092 1.433159 22 H 4.158573 3.927114 4.056357 2.657220 4.107598 23 H 2.572940 2.509834 4.522521 4.261341 5.172422 24 H 4.999144 3.057960 5.604468 5.020796 2.769691 25 H 2.080046 3.878138 4.241838 2.610771 6.651198 26 H 3.169672 2.054526 5.985105 4.429846 5.751736 27 H 6.479427 5.847575 4.309104 4.231000 2.144532 28 H 5.097470 4.812601 3.748357 4.441228 3.422711 29 H 2.754102 5.640489 2.881673 2.590388 7.619067 30 H 2.652828 4.922683 2.779678 3.315200 6.684539 31 H 0.969988 4.315635 5.198512 4.361907 8.282409 32 H 5.201899 6.643092 2.308461 0.975992 6.138081 33 H 7.481914 5.350922 6.996406 6.683608 1.100585 34 H 7.650577 6.164041 6.173160 6.450551 1.096306 35 H 7.414137 6.027879 6.259693 5.342474 2.394750 36 H 5.368113 2.140376 8.837024 7.731179 6.712085 37 H 4.325514 2.143878 8.554068 7.321615 7.732264 38 H 4.754160 2.203600 8.170146 6.669198 6.681716 39 H 6.112552 7.908387 1.874413 4.250890 7.073135 40 H 9.358247 7.539775 7.820819 7.647630 1.965824 16 17 18 19 20 16 O 0.000000 17 C 5.852898 0.000000 18 O 5.674927 2.405826 0.000000 19 O 6.354701 8.389517 6.817977 0.000000 20 O 5.948506 9.036178 7.955052 2.256246 0.000000 21 O 2.696758 7.797730 7.196927 7.368978 7.135944 22 H 2.439368 4.892191 4.559436 4.850167 4.635436 23 H 4.772948 4.010839 2.359707 4.501468 5.627175 24 H 2.604408 4.097141 3.241580 5.885650 6.397831 25 H 5.110530 4.743163 4.566685 4.917104 4.989319 26 H 4.276149 2.539716 3.161905 6.541203 6.776550 27 H 2.081531 6.943124 6.042067 4.841229 4.617161 28 H 3.985950 6.236549 4.536231 3.581568 4.637887 29 H 6.525081 6.789276 5.888734 3.267543 3.700507 30 H 6.117029 6.300135 4.840965 2.569446 3.943187 31 H 7.129811 5.162084 4.643530 5.399516 6.129150 32 H 4.683450 7.691840 7.133704 3.633930 2.142272 33 H 2.699053 6.094892 5.404076 7.267639 7.539172 34 H 3.360372 7.206683 6.011633 6.264477 6.667338 35 H 0.973337 6.654838 6.540383 7.009102 6.451444 36 H 6.149798 1.092645 2.627026 9.048161 9.777836 37 H 6.833726 1.095834 2.826274 8.787520 9.515455 38 H 5.492500 1.095003 3.299159 8.618648 8.991438 39 H 6.992861 9.351341 7.743990 0.976737 2.305401 40 H 3.518675 8.241235 7.654278 8.195997 8.053589 21 22 23 24 25 21 O 0.000000 22 H 4.857809 0.000000 23 H 6.447775 3.070208 0.000000 24 H 4.013925 2.590567 2.796892 0.000000 25 H 7.534149 2.703007 3.057410 4.508611 0.000000 26 H 6.701366 2.654653 2.951052 3.230444 2.483150 27 H 2.629807 2.890459 4.562255 3.056815 5.372951 28 H 4.611156 3.394094 2.834018 2.797599 4.864482 29 H 8.517238 4.193825 3.821405 5.890030 2.478630 30 H 7.761700 4.013429 2.639802 4.958202 3.057983 31 H 9.358223 4.754213 3.495982 5.885959 2.292325 32 H 6.526849 3.141027 5.018010 5.466551 3.572464 33 H 2.094544 4.371540 5.168372 2.510333 6.803868 34 H 2.103151 4.670029 5.228250 3.202860 7.048675 35 H 2.139849 3.362771 5.709461 3.400077 6.029876 36 H 7.801843 5.559332 4.598781 4.282016 5.735641 37 H 8.845608 5.624603 4.451791 5.052135 4.956935 38 H 7.617907 4.640450 4.476068 4.208406 4.618834 39 H 7.776044 5.667901 5.447553 6.690526 5.828299 40 H 0.968125 5.725135 7.123595 4.585754 8.384964 26 27 28 29 30 26 H 0.000000 27 H 5.265792 0.000000 28 H 4.969262 2.652467 0.000000 29 H 4.792575 5.981250 4.948495 0.000000 30 H 4.671153 5.307833 3.606053 1.777071 0.000000 31 H 3.827727 7.147267 5.860456 2.547478 2.965472 32 H 5.234786 4.094575 4.694262 3.346860 4.003868 33 H 5.516344 3.055985 3.911115 8.021101 7.047931 34 H 6.332843 2.452115 3.067144 7.715674 6.594341 35 H 5.185332 2.394783 4.650388 7.386120 6.996587 36 H 3.464031 7.270698 6.562235 7.712771 7.061128 37 H 3.097207 7.841492 6.946246 6.900022 6.507369 38 H 2.251338 6.838998 6.539153 6.895542 6.629132 39 H 7.487151 5.325374 4.242554 4.059454 3.500823 40 H 7.385333 3.549066 5.286588 9.407786 8.574182 31 32 33 34 35 31 H 0.000000 32 H 5.313724 0.000000 33 H 8.351567 6.816771 0.000000 34 H 8.482743 6.444802 1.785281 0.000000 35 H 8.086895 5.259180 2.752456 3.412635 0.000000 36 H 6.147964 8.501545 5.954016 7.179298 6.869731 37 H 4.937736 8.198869 7.148042 8.179983 7.665771 38 H 5.402195 7.443152 6.088747 7.320562 6.247801 39 H 6.292972 4.124746 7.861527 6.702637 7.563467 40 H 10.155913 7.492969 2.283051 2.428525 2.919751 36 37 38 39 40 36 H 0.000000 37 H 1.766017 0.000000 38 H 1.783953 1.778914 0.000000 39 H 9.991715 9.761045 9.573069 0.000000 40 H 8.124520 9.310371 8.089348 8.583832 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126736 0.142543 -0.298594 2 6 0 0.536658 -1.308159 0.041746 3 8 0 -1.222074 0.421302 0.140090 4 6 0 0.984695 1.189670 0.428972 5 6 0 -0.524187 -2.304444 -0.448607 6 7 0 1.837247 -1.607301 -0.533288 7 6 0 -2.225403 -0.459937 -0.353045 8 6 0 0.826597 2.583780 -0.195877 9 8 0 0.676390 1.216267 1.815632 10 6 0 -1.913198 -1.898427 0.062533 11 8 0 -0.151192 -3.591353 0.026677 12 6 0 2.905667 -2.035344 0.220324 13 6 0 -3.515954 0.123681 0.259076 14 8 0 -2.340965 -0.415565 -1.742988 15 6 0 1.660668 3.631037 0.534102 16 8 0 1.248910 2.498066 -1.552738 17 6 0 4.103421 -2.519216 -0.585753 18 8 0 2.904633 -2.029224 1.441760 19 8 0 -3.633512 -0.100657 1.576290 20 8 0 -4.318488 0.750140 -0.397944 21 8 0 1.531265 4.833691 -0.234546 22 1 0 0.190100 0.307293 -1.379668 23 1 0 0.650491 -1.407219 1.125260 24 1 0 2.034777 0.893450 0.342139 25 1 0 -0.534915 -2.291034 -1.550827 26 1 0 1.884121 -1.730608 -1.535995 27 1 0 -0.232656 2.885343 -0.142863 28 1 0 -0.293665 1.159018 1.870011 29 1 0 -2.681323 -2.568050 -0.342604 30 1 0 -1.927422 -1.974790 1.153277 31 1 0 -0.758640 -4.239127 -0.363546 32 1 0 -2.897797 0.358076 -1.952696 33 1 0 2.709840 3.300539 0.570140 34 1 0 1.297949 3.762516 1.560277 35 1 0 1.375703 3.421107 -1.834347 36 1 0 5.016534 -2.145398 -0.116330 37 1 0 4.135868 -3.613932 -0.548362 38 1 0 4.082378 -2.206428 -1.634920 39 1 0 -4.456178 0.338817 1.866284 40 1 0 2.190167 5.469106 0.080672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907147 0.2689864 0.1638819 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.0583047367 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34994966 A.U. after 10 cycles Convg = 0.5262D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000144460 RMS 0.000021117 Step number 35 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.10D+00 RLast= 3.22D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00089 0.00200 0.00237 0.00301 0.00438 Eigenvalues --- 0.00524 0.00537 0.00565 0.00639 0.00894 Eigenvalues --- 0.01154 0.01229 0.01353 0.01448 0.01653 Eigenvalues --- 0.02416 0.02573 0.02748 0.03045 0.03511 Eigenvalues --- 0.04150 0.04280 0.04334 0.04435 0.04709 Eigenvalues --- 0.04798 0.04950 0.05125 0.05211 0.05348 Eigenvalues --- 0.05713 0.05825 0.05842 0.06129 0.06243 Eigenvalues --- 0.06950 0.07270 0.07385 0.07560 0.07751 Eigenvalues --- 0.07933 0.08046 0.08375 0.09179 0.11154 Eigenvalues --- 0.11440 0.12171 0.13476 0.14669 0.15182 Eigenvalues --- 0.15534 0.15780 0.15937 0.15997 0.16002 Eigenvalues --- 0.16059 0.16165 0.16176 0.16300 0.16770 Eigenvalues --- 0.17295 0.17849 0.17933 0.18971 0.19384 Eigenvalues --- 0.19748 0.20273 0.21299 0.22020 0.23617 Eigenvalues --- 0.24457 0.24850 0.25255 0.25790 0.26594 Eigenvalues --- 0.27100 0.27402 0.27947 0.29079 0.29896 Eigenvalues --- 0.31054 0.34095 0.34258 0.34331 0.34387 Eigenvalues --- 0.34424 0.34511 0.34534 0.34546 0.34579 Eigenvalues --- 0.34594 0.34676 0.34700 0.35601 0.37135 Eigenvalues --- 0.38143 0.39052 0.40493 0.41433 0.41455 Eigenvalues --- 0.41784 0.42180 0.45348 0.51297 0.51335 Eigenvalues --- 0.51404 0.51525 0.52187 0.61318 0.64532 Eigenvalues --- 0.72127 0.82269 0.93977 1.009101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.385 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.75141 0.66047 -0.51687 0.10499 Cosine: 0.962 > 0.500 Length: 0.991 GDIIS step was calculated using 4 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00284628 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92047 0.00002 -0.00020 0.00029 0.00009 2.92056 R2 2.73158 -0.00004 0.00005 -0.00014 -0.00009 2.73149 R3 2.90423 0.00000 -0.00015 -0.00000 -0.00015 2.90408 R4 2.06999 -0.00001 0.00005 0.00001 0.00006 2.07005 R5 2.90208 -0.00005 0.00007 -0.00004 0.00003 2.90211 R6 2.74608 -0.00004 -0.00011 -0.00000 -0.00011 2.74597 R7 2.06731 -0.00001 -0.00004 0.00002 -0.00001 2.06729 R8 2.69008 0.00008 0.00038 0.00038 0.00076 2.69084 R9 2.90242 -0.00002 0.00001 0.00003 0.00003 2.90246 R10 2.68486 0.00001 0.00001 -0.00006 -0.00004 2.68482 R11 2.06833 0.00001 0.00004 -0.00002 0.00002 2.06835 R12 2.90026 -0.00001 0.00001 0.00020 0.00021 2.90048 R13 2.68657 -0.00001 -0.00005 -0.00002 -0.00007 2.68650 R14 2.08315 0.00001 0.00001 -0.00001 -0.00000 2.08314 R15 2.59978 -0.00001 0.00019 -0.00004 0.00015 2.59993 R16 1.91117 -0.00000 0.00005 0.00002 0.00006 1.91123 R17 2.89037 0.00005 0.00003 -0.00026 -0.00023 2.89014 R18 2.91583 0.00000 -0.00008 -0.00004 -0.00012 2.91571 R19 2.63701 -0.00014 -0.00026 -0.00051 -0.00077 2.63624 R20 2.88163 0.00002 0.00003 0.00002 0.00004 2.88167 R21 2.69030 0.00000 -0.00002 0.00003 0.00001 2.69031 R22 2.08365 -0.00000 -0.00002 0.00002 0.00001 2.08365 R23 1.83920 0.00001 0.00001 0.00000 0.00001 1.83921 R24 2.07229 0.00000 -0.00002 -0.00000 -0.00002 2.07227 R25 2.06643 -0.00001 -0.00003 -0.00005 -0.00008 2.06635 R26 1.83301 0.00000 -0.00001 0.00000 -0.00001 1.83300 R27 2.87742 -0.00001 0.00001 0.00011 0.00012 2.87754 R28 2.30821 -0.00001 -0.00008 0.00001 -0.00007 2.30814 R29 2.53477 -0.00004 0.00005 0.00013 0.00018 2.53495 R30 2.28976 0.00001 -0.00002 -0.00004 -0.00006 2.28969 R31 1.84436 0.00001 0.00002 -0.00000 0.00002 1.84438 R32 2.70828 0.00003 -0.00003 0.00009 0.00006 2.70833 R33 2.07980 -0.00001 0.00001 -0.00003 -0.00002 2.07979 R34 2.07172 -0.00000 -0.00000 0.00001 0.00001 2.07173 R35 1.83934 0.00001 -0.00001 0.00002 0.00001 1.83936 R36 2.06480 -0.00000 -0.00002 -0.00003 -0.00005 2.06475 R37 2.07083 0.00001 0.00001 0.00002 0.00003 2.07086 R38 2.06926 -0.00000 0.00001 0.00000 0.00001 2.06927 R39 1.84576 -0.00004 0.00000 0.00002 0.00002 1.84579 R40 1.82949 -0.00000 0.00000 -0.00001 -0.00001 1.82948 A1 1.94088 0.00002 -0.00025 0.00017 -0.00008 1.94080 A2 1.96844 -0.00005 0.00017 -0.00004 0.00013 1.96857 A3 1.92110 0.00001 0.00020 -0.00021 -0.00000 1.92110 A4 1.81919 0.00001 0.00004 -0.00008 -0.00004 1.81915 A5 1.90127 -0.00001 -0.00003 0.00018 0.00015 1.90142 A6 1.90970 0.00002 -0.00014 -0.00000 -0.00015 1.90955 A7 1.93417 0.00002 -0.00018 0.00023 0.00005 1.93422 A8 1.92142 0.00000 0.00009 -0.00031 -0.00022 1.92121 A9 1.90786 0.00000 0.00011 -0.00015 -0.00005 1.90781 A10 1.93730 -0.00001 0.00038 -0.00005 0.00033 1.93764 A11 1.90644 -0.00000 0.00003 -0.00001 0.00002 1.90647 A12 1.85476 -0.00001 -0.00045 0.00029 -0.00015 1.85460 A13 2.01879 -0.00004 -0.00002 -0.00001 -0.00002 2.01877 A14 1.94807 -0.00000 0.00000 0.00001 0.00001 1.94808 A15 1.93228 -0.00002 0.00003 -0.00001 0.00002 1.93230 A16 1.88982 0.00001 -0.00014 0.00014 0.00000 1.88982 A17 1.93664 0.00003 0.00008 0.00007 0.00015 1.93678 A18 1.88824 -0.00002 -0.00018 -0.00012 -0.00031 1.88793 A19 1.86574 -0.00000 0.00021 -0.00009 0.00012 1.86586 A20 1.92540 -0.00000 -0.00012 0.00023 0.00010 1.92550 A21 1.87472 -0.00002 0.00007 -0.00012 -0.00005 1.87467 A22 1.89451 0.00001 -0.00001 -0.00001 -0.00003 1.89449 A23 1.94505 0.00002 -0.00009 0.00010 0.00000 1.94505 A24 1.89756 -0.00000 0.00017 -0.00021 -0.00004 1.89752 A25 1.92606 0.00000 -0.00001 0.00003 0.00001 1.92607 A26 2.14403 -0.00002 -0.00014 0.00022 0.00009 2.14413 A27 2.04757 0.00000 0.00004 0.00002 0.00006 2.04763 A28 2.05915 0.00002 -0.00008 0.00003 -0.00004 2.05911 A29 1.92220 -0.00001 0.00010 -0.00022 -0.00012 1.92209 A30 1.79049 -0.00005 -0.00052 -0.00066 -0.00118 1.78931 A31 1.96464 0.00005 0.00015 0.00034 0.00049 1.96513 A32 2.00277 0.00003 0.00031 0.00020 0.00051 2.00328 A33 1.89383 -0.00005 -0.00018 -0.00008 -0.00026 1.89357 A34 1.89005 0.00003 0.00014 0.00042 0.00057 1.89061 A35 1.95230 0.00001 0.00006 0.00006 0.00012 1.95242 A36 1.87817 -0.00001 -0.00012 0.00006 -0.00006 1.87811 A37 1.90453 -0.00001 0.00003 0.00018 0.00021 1.90474 A38 1.91277 -0.00000 0.00001 -0.00004 -0.00003 1.91274 A39 1.89084 0.00000 0.00003 -0.00027 -0.00024 1.89060 A40 1.92545 0.00000 -0.00000 0.00001 0.00001 1.92546 A41 1.84389 0.00000 0.00000 -0.00008 -0.00008 1.84381 A42 1.92096 -0.00001 -0.00000 -0.00001 -0.00002 1.92094 A43 1.92768 -0.00001 0.00009 -0.00024 -0.00014 1.92754 A44 1.90234 0.00001 -0.00012 0.00020 0.00008 1.90241 A45 1.90809 0.00001 -0.00006 0.00007 0.00001 1.90810 A46 1.91138 -0.00001 0.00004 -0.00016 -0.00012 1.91126 A47 1.89311 0.00000 0.00005 0.00015 0.00019 1.89330 A48 1.88149 -0.00000 0.00004 -0.00001 0.00003 1.88152 A49 2.00400 -0.00001 -0.00012 -0.00006 -0.00018 2.00381 A50 2.14786 0.00000 0.00012 -0.00001 0.00011 2.14797 A51 2.13133 0.00001 0.00000 0.00007 0.00008 2.13140 A52 1.98190 -0.00005 -0.00019 -0.00024 -0.00042 1.98147 A53 2.13461 0.00006 0.00013 0.00016 0.00028 2.13489 A54 2.16627 -0.00001 0.00004 0.00006 0.00010 2.16638 A55 1.86134 0.00003 0.00012 0.00001 0.00013 1.86147 A56 1.84438 0.00001 -0.00002 -0.00005 -0.00007 1.84430 A57 1.90801 0.00000 0.00002 0.00007 0.00009 1.90811 A58 1.92781 0.00000 0.00000 0.00003 0.00003 1.92785 A59 1.93439 -0.00000 0.00004 -0.00000 0.00004 1.93443 A60 1.95143 -0.00001 -0.00002 -0.00008 -0.00009 1.95134 A61 1.89733 -0.00000 -0.00003 0.00003 -0.00000 1.89733 A62 1.83102 -0.00000 0.00003 -0.00005 -0.00002 1.83100 A63 1.89781 -0.00001 0.00004 -0.00014 -0.00010 1.89770 A64 1.89936 0.00001 -0.00003 0.00024 0.00021 1.89957 A65 1.98377 -0.00001 -0.00008 -0.00011 -0.00019 1.98358 A66 1.87797 0.00000 0.00008 0.00005 0.00013 1.87811 A67 1.90707 0.00001 0.00005 0.00002 0.00006 1.90713 A68 1.89507 -0.00000 -0.00004 -0.00005 -0.00009 1.89498 A69 1.86515 0.00001 0.00006 0.00007 0.00013 1.86529 A70 1.89093 0.00000 0.00001 -0.00000 0.00000 1.89093 D1 0.88609 0.00002 0.00098 -0.00097 0.00001 0.88610 D2 3.03602 0.00002 0.00141 -0.00109 0.00032 3.03634 D3 -1.21601 0.00001 0.00098 -0.00100 -0.00002 -1.21603 D4 2.92250 0.00001 0.00097 -0.00099 -0.00002 2.92248 D5 -1.21075 0.00001 0.00140 -0.00111 0.00029 -1.21046 D6 0.82040 0.00000 0.00097 -0.00102 -0.00005 0.82035 D7 -1.22258 0.00001 0.00105 -0.00117 -0.00012 -1.22270 D8 0.92735 0.00001 0.00148 -0.00129 0.00019 0.92754 D9 2.95850 -0.00000 0.00105 -0.00120 -0.00015 2.95835 D10 -0.97069 0.00000 -0.00037 0.00025 -0.00012 -0.97081 D11 -3.09646 0.00004 -0.00046 0.00026 -0.00020 -3.09666 D12 1.14959 0.00002 -0.00029 0.00022 -0.00007 1.14952 D13 2.87245 -0.00002 0.00068 0.00017 0.00084 2.87330 D14 -1.24410 -0.00000 0.00081 0.00025 0.00106 -1.24304 D15 0.79589 -0.00000 0.00099 0.00022 0.00121 0.79711 D16 -1.30329 -0.00001 0.00049 0.00030 0.00079 -1.30250 D17 0.86334 0.00000 0.00062 0.00038 0.00100 0.86435 D18 2.90334 0.00000 0.00080 0.00035 0.00116 2.90449 D19 0.72797 -0.00001 0.00041 0.00046 0.00087 0.72884 D20 2.89460 0.00001 0.00053 0.00055 0.00108 2.89568 D21 -1.34859 0.00001 0.00072 0.00052 0.00123 -1.34735 D22 -0.90931 0.00000 -0.00087 0.00097 0.00010 -0.90921 D23 -3.03245 -0.00000 -0.00073 0.00079 0.00006 -3.03239 D24 1.16814 0.00000 -0.00075 0.00084 0.00009 1.16823 D25 -3.05005 -0.00000 -0.00114 0.00124 0.00010 -3.04995 D26 1.10999 -0.00001 -0.00099 0.00106 0.00007 1.11007 D27 -0.97261 -0.00001 -0.00101 0.00111 0.00010 -0.97251 D28 1.19363 0.00002 -0.00083 0.00091 0.00008 1.19372 D29 -0.92951 0.00001 -0.00069 0.00074 0.00005 -0.92946 D30 -3.01211 0.00002 -0.00071 0.00078 0.00008 -3.01203 D31 2.15078 -0.00001 0.00689 -0.00287 0.00403 2.15480 D32 -1.26748 -0.00001 0.00622 -0.00172 0.00449 -1.26299 D33 -1.98431 0.00001 0.00700 -0.00283 0.00417 -1.98014 D34 0.88062 0.00001 0.00632 -0.00168 0.00464 0.88525 D35 0.08664 -0.00001 0.00697 -0.00269 0.00428 0.09092 D36 2.95156 -0.00000 0.00630 -0.00155 0.00475 2.95632 D37 1.02610 0.00001 -0.00033 0.00054 0.00021 1.02632 D38 -3.11732 0.00001 -0.00021 0.00029 0.00008 -3.11724 D39 -1.08977 0.00004 -0.00028 0.00056 0.00029 -1.08948 D40 3.12768 -0.00000 0.00027 -0.00128 -0.00101 3.12667 D41 -1.05366 -0.00000 0.00023 -0.00125 -0.00102 -1.05468 D42 1.03575 -0.00000 0.00018 -0.00110 -0.00092 1.03483 D43 0.96350 0.00001 0.00017 -0.00132 -0.00116 0.96235 D44 3.06535 0.00000 0.00013 -0.00129 -0.00117 3.06418 D45 -1.12843 0.00000 0.00007 -0.00114 -0.00107 -1.12950 D46 -1.07801 0.00000 -0.00001 -0.00118 -0.00119 -1.07920 D47 1.02384 0.00000 -0.00006 -0.00115 -0.00120 1.02263 D48 3.11325 0.00000 -0.00011 -0.00100 -0.00111 3.11214 D49 -0.73953 0.00001 -0.00005 -0.00044 -0.00049 -0.74002 D50 1.43363 0.00001 0.00003 -0.00039 -0.00035 1.43327 D51 -2.79431 0.00000 -0.00002 -0.00055 -0.00057 -2.79488 D52 0.96513 0.00001 0.00013 -0.00014 -0.00001 0.96512 D53 3.07364 0.00001 0.00011 -0.00022 -0.00010 3.07354 D54 -1.13137 0.00002 0.00015 -0.00006 0.00010 -1.13128 D55 3.04604 -0.00001 0.00007 -0.00008 -0.00001 3.04603 D56 -1.12863 -0.00001 0.00006 -0.00016 -0.00010 -1.12873 D57 0.94954 -0.00000 0.00010 -0.00000 0.00010 0.94964 D58 -1.11046 0.00000 0.00011 -0.00013 -0.00002 -1.11048 D59 0.99805 0.00001 0.00010 -0.00020 -0.00011 0.99794 D60 3.07622 0.00001 0.00014 -0.00004 0.00009 3.07631 D61 -3.02965 -0.00001 0.00096 -0.00044 0.00053 -3.02912 D62 1.14272 0.00001 0.00113 -0.00069 0.00044 1.14316 D63 -0.96737 -0.00001 0.00099 -0.00051 0.00048 -0.96690 D64 2.96936 -0.00001 0.00001 0.00040 0.00040 2.96976 D65 -0.17472 0.00000 -0.00044 0.00139 0.00095 -0.17377 D66 0.10616 -0.00000 0.00067 -0.00075 -0.00008 0.10608 D67 -3.03791 0.00001 0.00022 0.00024 0.00046 -3.03745 D68 -0.99956 -0.00002 0.00048 -0.00047 0.00000 -0.99955 D69 -3.11979 -0.00002 0.00040 -0.00022 0.00019 -3.11961 D70 1.09147 -0.00002 0.00036 -0.00034 0.00001 1.09148 D71 -3.00888 0.00002 0.00088 0.00038 0.00125 -3.00763 D72 1.15406 0.00003 0.00080 0.00064 0.00144 1.15550 D73 -0.91786 0.00002 0.00075 0.00051 0.00127 -0.91659 D74 1.15809 0.00000 0.00062 -0.00025 0.00037 1.15846 D75 -0.96215 0.00001 0.00054 0.00001 0.00055 -0.96160 D76 -3.03408 0.00000 0.00050 -0.00011 0.00038 -3.03369 D77 -1.27363 0.00004 -0.00027 -0.00099 -0.00126 -1.27488 D78 1.83842 0.00002 -0.00084 -0.00165 -0.00249 1.83593 D79 0.81077 0.00001 -0.00033 -0.00158 -0.00191 0.80886 D80 -2.36037 -0.00001 -0.00090 -0.00224 -0.00314 -2.36351 D81 2.92905 -0.00001 -0.00025 -0.00123 -0.00147 2.92758 D82 -0.24209 -0.00003 -0.00082 -0.00189 -0.00270 -0.24479 D83 -1.43009 0.00004 0.00271 0.00495 0.00767 -1.42242 D84 2.72111 0.00005 0.00261 0.00506 0.00767 2.72878 D85 0.53692 0.00003 0.00225 0.00459 0.00684 0.54375 D86 3.03581 0.00000 0.00030 -0.00017 0.00013 3.03594 D87 0.95316 0.00000 0.00025 -0.00018 0.00007 0.95323 D88 -1.13382 -0.00000 0.00027 -0.00028 -0.00001 -1.13383 D89 0.95427 0.00001 0.00042 -0.00026 0.00015 0.95442 D90 -1.12839 0.00000 0.00037 -0.00027 0.00010 -1.12829 D91 3.06782 0.00000 0.00039 -0.00037 0.00002 3.06784 D92 -1.14743 0.00000 0.00040 -0.00009 0.00031 -1.14712 D93 3.05310 -0.00000 0.00035 -0.00010 0.00025 3.05335 D94 0.96612 -0.00000 0.00037 -0.00020 0.00017 0.96629 D95 -2.86980 -0.00000 -0.00021 -0.00059 -0.00080 -2.87060 D96 -0.74319 0.00000 -0.00022 -0.00050 -0.00072 -0.74391 D97 1.33732 0.00000 -0.00018 -0.00085 -0.00103 1.33629 D98 2.41608 0.00003 0.00212 0.00205 0.00417 2.42025 D99 -1.82622 0.00003 0.00222 0.00217 0.00439 -1.82183 D100 0.28781 0.00003 0.00210 0.00220 0.00430 0.29211 D101 -0.72306 0.00002 0.00257 0.00107 0.00363 -0.71943 D102 1.31783 0.00002 0.00267 0.00118 0.00385 1.32168 D103 -2.85133 0.00002 0.00254 0.00122 0.00376 -2.84757 D104 3.09990 -0.00000 -0.00067 -0.00060 -0.00127 3.09864 D105 -0.01152 0.00002 -0.00009 0.00007 -0.00001 -0.01154 D106 -2.93184 0.00002 -0.00034 0.00345 0.00311 -2.92874 D107 -0.86670 0.00003 -0.00030 0.00350 0.00320 -0.86350 D108 1.25319 0.00002 -0.00032 0.00348 0.00316 1.25635 Item Value Threshold Converged? Maximum Force 0.000144 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.017476 0.010000 NO RMS Displacement 0.002846 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545495 0.000000 3 O 1.445442 2.468504 0.000000 4 C 1.536775 2.567153 2.354360 0.000000 5 C 2.536621 1.535731 2.874597 3.905929 0.000000 6 N 2.458034 1.453103 3.731820 3.077986 2.463893 7 C 2.428963 2.916356 1.423929 3.693145 2.511048 8 C 2.541612 3.910155 2.997087 1.535913 5.077793 9 O 2.434058 3.088008 2.654381 1.420746 4.354435 10 C 2.908367 2.520243 2.421860 4.250890 1.534866 11 O 3.758344 2.384543 4.154554 4.930561 1.421636 12 C 3.570116 2.484607 4.805126 3.762561 3.503372 13 C 3.684479 4.303204 2.315328 4.627166 3.917679 14 O 2.913729 3.501853 2.345218 4.284602 2.922705 15 C 3.900785 5.089754 4.331321 2.535538 6.400913 16 O 2.895444 4.188564 3.644837 2.389289 5.238000 17 C 4.794341 3.818680 6.126788 4.952263 4.633874 18 O 3.935558 2.843988 4.975291 3.889189 3.922022 19 O 4.207958 4.603642 2.854176 4.929485 4.314774 20 O 4.486132 5.291209 3.158129 5.382494 4.872221 21 O 4.897286 6.228396 5.213369 3.744127 7.431400 22 H 1.095425 2.179563 2.077806 2.163443 2.863436 23 H 2.168745 1.093965 2.796422 2.709390 2.159177 24 H 2.148199 2.680457 3.297097 1.094521 4.171824 25 H 2.815821 2.156518 3.269356 4.283067 1.102351 26 H 2.848869 2.117412 4.132370 3.629755 2.706110 27 H 2.770367 4.267317 2.669409 2.164487 5.206536 28 H 2.431698 3.180508 2.097941 1.926514 4.174019 29 H 3.903298 3.477214 3.361545 5.306324 2.175754 30 H 3.288068 2.784384 2.695327 4.361211 2.155065 31 H 4.470762 3.229897 4.710523 5.756712 1.950676 32 H 3.449709 4.304058 2.678742 4.625057 3.870198 33 H 4.171802 5.123733 4.891932 2.730080 6.551688 34 H 4.234316 5.347663 4.418230 2.828179 6.645288 35 H 3.830102 5.157317 4.431860 3.202380 6.190351 36 H 5.404694 4.560866 6.753153 5.265346 5.552163 37 H 5.498431 4.313774 6.741449 5.828722 4.838019 38 H 4.789347 4.024007 6.179113 5.035716 4.760074 39 H 5.070809 5.563710 3.665452 5.689217 5.272659 40 H 5.724518 6.976197 6.092388 4.459426 8.250662 6 7 8 9 10 6 N 0.000000 7 C 4.225523 0.000000 8 C 4.324630 4.312949 0.000000 9 O 3.850797 3.992386 2.437087 0.000000 10 C 3.808917 1.529398 5.259420 4.413933 0.000000 11 O 2.864543 3.775144 6.256097 5.195392 2.443824 12 C 1.375824 5.398209 5.086329 4.254518 4.822574 13 C 5.681214 1.542928 5.009667 4.603020 2.588003 14 O 4.510310 1.395039 4.628855 4.943525 2.374600 15 C 5.349590 5.711317 1.524914 2.905252 6.600429 16 O 4.271619 4.718524 1.423650 3.649193 5.651951 17 C 2.443311 6.659404 6.079164 5.609687 6.082840 18 O 2.284433 5.657406 5.325624 3.959853 5.011027 19 O 6.052783 2.415097 5.497502 4.512567 2.911790 20 O 6.592596 2.418221 5.461570 5.481077 3.608441 21 O 6.456046 6.491424 2.357973 4.244838 7.567395 22 H 2.663529 2.734767 2.643788 3.357480 3.372072 23 H 2.049025 3.369684 4.207710 2.712195 2.818613 24 H 2.656867 4.524103 2.146041 2.029998 4.844123 25 H 2.670482 2.764998 5.239824 5.009943 2.158013 26 H 1.011380 4.461068 4.636674 4.620382 4.124948 27 H 4.961823 3.898798 1.102622 2.729900 5.073825 28 H 4.238023 3.361673 2.748141 0.973268 3.903774 29 H 4.623728 2.156770 6.234237 5.500598 1.096596 30 H 4.141834 2.156757 5.493729 4.171644 1.093463 31 H 3.700683 4.053925 7.006715 6.046890 2.644773 32 H 5.316100 1.918111 4.674728 5.260867 3.182411 33 H 5.106836 6.273071 2.155802 3.166441 6.976026 34 H 5.788996 5.821827 2.166997 2.633251 6.677572 35 H 5.215615 5.497521 1.920205 4.321237 6.535635 36 H 3.252376 7.440679 6.325640 5.821883 6.936064 37 H 3.049632 7.100215 7.035938 6.396201 6.314594 38 H 2.571896 6.669981 5.965104 5.931122 6.240702 39 H 7.009462 3.246333 6.096054 5.205299 3.837232 40 H 7.111815 7.404750 3.202976 4.836260 8.432723 11 12 13 14 15 11 O 0.000000 12 C 3.432710 0.000000 13 C 5.017873 6.774721 0.000000 14 O 4.243684 5.831489 2.383313 0.000000 15 C 7.463706 5.815017 6.256288 6.129897 0.000000 16 O 6.445760 5.146115 5.622509 4.628617 2.409988 17 C 4.429004 1.522726 8.108421 6.876779 6.715179 18 O 3.705938 1.221415 6.874470 6.345521 5.875707 19 O 5.167414 6.951837 1.341437 3.575640 6.558230 20 O 6.034101 7.766918 1.211654 2.661661 6.696805 21 O 8.595605 7.025135 6.917994 6.695120 1.433188 22 H 4.158681 3.928538 4.055939 2.657955 4.107895 23 H 2.572872 2.509940 4.522002 4.261315 5.172571 24 H 4.999783 3.062205 5.603640 5.021046 2.770142 25 H 2.080022 3.876677 4.242177 2.610607 6.651620 26 H 3.173209 2.054601 5.984555 4.429738 5.748954 27 H 6.478989 5.850639 4.306599 4.230879 2.144376 28 H 5.096782 4.813636 3.747994 4.442218 3.421847 29 H 2.754098 5.639021 2.882709 2.589546 7.618711 30 H 2.653005 4.922023 2.779442 3.314480 6.683921 31 H 0.969984 4.312377 5.199275 4.361456 8.282626 32 H 5.201690 6.640002 2.310948 0.976002 6.131725 33 H 7.482959 5.356926 6.994358 6.684347 1.100575 34 H 7.650284 6.168594 6.169951 6.450291 1.096310 35 H 7.414977 6.032664 6.257725 5.343088 2.394984 36 H 5.364958 2.140334 8.837806 7.733274 6.720653 37 H 4.322310 2.144098 8.551696 7.317007 7.736042 38 H 4.757729 2.203526 8.170035 6.670063 6.678831 39 H 6.112043 7.906969 1.874592 4.251107 7.068768 40 H 9.358183 7.544386 7.818273 7.647578 1.965849 16 17 18 19 20 16 O 0.000000 17 C 5.855184 0.000000 18 O 5.682470 2.405899 0.000000 19 O 6.353986 8.388489 6.817019 0.000000 20 O 5.945569 9.035639 7.955103 2.256363 0.000000 21 O 2.696760 7.801523 7.206710 7.366411 7.129804 22 H 2.440105 4.892353 4.562605 4.849668 4.634353 23 H 4.773530 4.011173 2.359793 4.500250 5.626349 24 H 2.603535 4.099056 3.250553 5.885074 6.395400 25 H 5.111638 4.742057 4.563960 4.916515 4.990702 26 H 4.273195 2.539572 3.161978 6.540252 6.775857 27 H 2.081545 6.944714 6.048729 4.839536 4.612090 28 H 3.986146 6.236692 4.540008 3.581188 4.635905 29 H 6.525712 6.788413 5.885477 3.267431 3.703225 30 H 6.117434 6.300127 4.838912 2.568102 3.943543 31 H 7.130714 5.160328 4.636682 5.399028 6.131414 32 H 4.677369 7.687875 7.131582 3.636175 2.146391 33 H 2.699073 6.099370 5.415082 7.265815 7.534665 34 H 3.360392 7.209932 6.021008 6.261667 6.661337 35 H 0.973345 6.658005 6.548888 7.007646 6.447174 36 H 6.157720 1.092621 2.626045 9.047514 9.778869 37 H 6.833741 1.095850 2.827957 8.785654 9.512639 38 H 5.489842 1.095010 3.298769 8.617882 8.991142 39 H 6.990878 9.349977 7.742597 0.976750 2.305704 40 H 3.517414 8.244143 7.664076 8.194250 8.048031 21 22 23 24 25 21 O 0.000000 22 H 4.858114 0.000000 23 H 6.447897 3.070233 0.000000 24 H 4.014125 2.589909 2.797880 0.000000 25 H 7.534573 2.703223 3.057408 4.508776 0.000000 26 H 6.698570 2.651908 2.951247 3.226880 2.485250 27 H 2.629413 2.890367 4.562014 3.056774 5.372664 28 H 4.610478 3.394422 2.833064 2.797684 4.864451 29 H 8.516606 4.194024 3.821592 5.890542 2.478526 30 H 7.760787 4.013592 2.640141 4.959083 3.058046 31 H 9.358399 4.754301 3.496013 5.886490 2.292161 32 H 6.519905 3.135942 5.015589 5.461145 3.571443 33 H 2.094591 4.372216 5.169120 2.511052 6.804998 34 H 2.103116 4.670095 5.228036 3.203703 7.048617 35 H 2.140002 3.363277 5.710029 3.399677 6.030792 36 H 7.811580 5.563153 4.598440 4.287596 5.735509 37 H 8.848898 5.621570 4.453052 5.054587 4.951203 38 H 7.615252 4.639009 4.476138 4.204614 4.621267 39 H 7.771285 5.666939 5.445798 6.688681 5.828265 40 H 0.968119 5.724792 7.123577 4.585326 8.384882 26 27 28 29 30 26 H 0.000000 27 H 5.262610 0.000000 28 H 4.966854 2.653025 0.000000 29 H 4.794465 5.980506 4.948850 0.000000 30 H 4.672660 5.306929 3.605928 1.777152 0.000000 31 H 3.831298 7.146836 5.860099 2.547700 2.965934 32 H 5.230353 4.088269 4.692019 3.349569 4.004542 33 H 5.514145 3.055924 3.910140 8.021477 7.048054 34 H 6.330052 2.452016 3.065977 7.714806 6.593192 35 H 5.182633 2.394376 4.650371 7.386209 6.996497 36 H 3.465446 7.276713 6.563820 7.711653 7.060255 37 H 3.094227 7.841814 6.947380 6.896127 6.506581 38 H 2.252164 6.836303 6.536312 6.897965 6.630903 39 H 7.485959 5.322027 4.240525 4.060500 3.499869 40 H 7.381452 3.549120 5.286410 9.407256 8.573592 31 32 33 34 35 31 H 0.000000 32 H 5.314639 0.000000 33 H 8.352570 6.810796 0.000000 34 H 8.482440 6.438706 1.785276 0.000000 35 H 8.087648 5.252237 2.752888 3.412796 0.000000 36 H 6.144175 8.500090 5.963775 7.186832 6.879175 37 H 4.932929 8.191399 7.153399 8.184354 7.666629 38 H 5.406062 7.439350 6.086050 7.317631 6.245564 39 H 6.293365 4.127933 7.857646 6.697452 7.560519 40 H 10.155789 7.486104 2.282103 2.429640 2.918524 36 37 38 39 40 36 H 0.000000 37 H 1.766096 0.000000 38 H 1.783979 1.778876 0.000000 39 H 9.990618 9.759085 9.571873 0.000000 40 H 8.133473 9.313413 8.084984 8.579958 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125732 0.144152 -0.298836 2 6 0 0.549714 -1.302524 0.041637 3 8 0 -1.225752 0.409674 0.139674 4 6 0 0.973186 1.199700 0.428706 5 6 0 -0.501280 -2.309174 -0.448808 6 7 0 1.853382 -1.588578 -0.532935 7 6 0 -2.220615 -0.481544 -0.353836 8 6 0 0.800580 2.592358 -0.195586 9 8 0 0.665430 1.222492 1.815531 10 6 0 -1.894452 -1.916741 0.061957 11 8 0 -0.115789 -3.592268 0.026708 12 6 0 2.924610 -2.010498 0.220287 13 6 0 -3.515907 0.090716 0.258835 14 8 0 -2.336605 -0.438923 -1.743392 15 6 0 1.623048 3.648229 0.535197 16 8 0 1.224497 2.511691 -1.552261 17 6 0 4.127370 -2.480694 -0.586547 18 8 0 2.921979 -2.009948 1.441699 19 8 0 -3.631078 -0.136137 1.575925 20 8 0 -4.323207 0.712203 -0.397004 21 8 0 1.480934 4.849735 -0.233056 22 1 0 0.187771 0.309507 -1.379930 23 1 0 0.664360 -1.400369 1.125169 24 1 0 2.026246 0.914474 0.341015 25 1 0 -0.511894 -2.295989 -1.551030 26 1 0 1.902588 -1.707329 -1.536114 27 1 0 -0.261787 2.882853 -0.142995 28 1 0 -0.303992 1.155654 1.870347 29 1 0 -2.655744 -2.593938 -0.343460 30 1 0 -1.908263 -1.992992 1.152670 31 1 0 -0.716473 -4.246083 -0.363898 32 1 0 -2.895104 0.333308 -1.953909 33 1 0 2.675709 3.329097 0.571609 34 1 0 1.258467 3.775462 1.561252 35 1 0 1.340899 3.436179 -1.833637 36 1 0 5.036884 -2.104500 -0.112119 37 1 0 4.166820 -3.575449 -0.557531 38 1 0 4.106640 -2.160037 -1.633350 39 1 0 -4.456682 0.297043 1.867084 40 1 0 2.134694 5.491123 0.080751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2905005 0.2691522 0.1638738 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.0425408539 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -1162.34995398 A.U. after 9 cycles Convg = 0.7061D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000062140 RMS 0.000014665 Step number 36 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.72D+00 RLast= 2.18D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00101 0.00181 0.00262 0.00301 0.00360 Eigenvalues --- 0.00490 0.00521 0.00557 0.00586 0.00888 Eigenvalues --- 0.01132 0.01198 0.01348 0.01439 0.01667 Eigenvalues --- 0.02454 0.02639 0.02744 0.03070 0.03405 Eigenvalues --- 0.04149 0.04280 0.04340 0.04438 0.04716 Eigenvalues --- 0.04816 0.04914 0.05118 0.05214 0.05378 Eigenvalues --- 0.05721 0.05839 0.05853 0.06167 0.06298 Eigenvalues --- 0.06970 0.07296 0.07388 0.07576 0.07740 Eigenvalues --- 0.07951 0.08040 0.08412 0.09223 0.11129 Eigenvalues --- 0.11439 0.12094 0.13476 0.14471 0.15284 Eigenvalues --- 0.15540 0.15777 0.15923 0.15995 0.16009 Eigenvalues --- 0.16073 0.16169 0.16187 0.16349 0.16809 Eigenvalues --- 0.17306 0.17819 0.17971 0.18924 0.19382 Eigenvalues --- 0.19847 0.20430 0.21425 0.21997 0.23575 Eigenvalues --- 0.24566 0.24847 0.25218 0.25922 0.26603 Eigenvalues --- 0.26996 0.27406 0.28044 0.29023 0.29983 Eigenvalues --- 0.31146 0.34101 0.34282 0.34329 0.34397 Eigenvalues --- 0.34423 0.34526 0.34534 0.34563 0.34578 Eigenvalues --- 0.34598 0.34678 0.34696 0.35664 0.37081 Eigenvalues --- 0.38064 0.39056 0.41379 0.41459 0.41743 Eigenvalues --- 0.41858 0.42516 0.45332 0.51295 0.51335 Eigenvalues --- 0.51416 0.51523 0.52247 0.61554 0.64827 Eigenvalues --- 0.72222 0.82289 0.93973 1.010231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.49810 -0.48597 0.21285 -0.62809 0.33501 DIIS coeff's: 0.09739 0.00018 -0.02331 -0.09136 0.05700 DIIS coeff's: -0.10038 0.02489 0.00893 0.06378 -0.01390 DIIS coeff's: 0.04475 -0.00214 0.00246 0.01491 -0.01509 Cosine: 0.584 > 0.500 Length: 1.852 GDIIS step was calculated using 20 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00477050 RMS(Int)= 0.00001560 Iteration 2 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92056 0.00000 0.00034 0.00001 0.00035 2.92091 R2 2.73149 -0.00003 -0.00005 -0.00008 -0.00013 2.73136 R3 2.90408 0.00002 0.00008 0.00003 0.00011 2.90419 R4 2.07005 -0.00001 -0.00003 -0.00001 -0.00005 2.07001 R5 2.90211 -0.00003 -0.00006 -0.00008 -0.00014 2.90197 R6 2.74597 -0.00003 0.00015 -0.00002 0.00014 2.74611 R7 2.06729 -0.00001 0.00004 -0.00000 0.00004 2.06733 R8 2.69084 -0.00002 -0.00016 -0.00000 -0.00016 2.69067 R9 2.90246 -0.00002 0.00004 -0.00002 0.00002 2.90248 R10 2.68482 0.00001 -0.00005 -0.00000 -0.00005 2.68477 R11 2.06835 0.00001 -0.00008 0.00001 -0.00006 2.06828 R12 2.90048 -0.00002 0.00002 0.00000 0.00002 2.90050 R13 2.68650 0.00000 0.00010 -0.00003 0.00008 2.68658 R14 2.08314 0.00000 -0.00001 -0.00000 -0.00001 2.08313 R15 2.59993 -0.00004 -0.00021 0.00002 -0.00019 2.59974 R16 1.91123 -0.00002 -0.00004 -0.00001 -0.00005 1.91118 R17 2.89014 0.00006 -0.00001 -0.00003 -0.00004 2.89011 R18 2.91571 0.00005 -0.00006 0.00009 0.00003 2.91575 R19 2.63624 0.00003 -0.00008 0.00006 -0.00002 2.63623 R20 2.88167 0.00002 0.00007 0.00004 0.00010 2.88177 R21 2.69031 -0.00000 -0.00003 0.00001 -0.00002 2.69028 R22 2.08365 -0.00000 0.00003 0.00001 0.00003 2.08369 R23 1.83921 0.00001 0.00002 -0.00001 0.00001 1.83922 R24 2.07227 0.00001 -0.00004 0.00004 0.00000 2.07227 R25 2.06635 0.00001 -0.00000 -0.00001 -0.00001 2.06634 R26 1.83300 0.00001 0.00001 0.00001 0.00002 1.83303 R27 2.87754 -0.00003 -0.00002 0.00004 0.00001 2.87755 R28 2.30814 -0.00001 0.00011 -0.00002 0.00008 2.30822 R29 2.53495 -0.00005 0.00003 0.00002 0.00006 2.53500 R30 2.28969 -0.00001 0.00002 -0.00002 0.00000 2.28970 R31 1.84438 -0.00002 -0.00003 0.00000 -0.00003 1.84435 R32 2.70833 0.00002 0.00010 0.00006 0.00016 2.70849 R33 2.07979 -0.00001 -0.00004 -0.00002 -0.00005 2.07973 R34 2.07173 -0.00001 -0.00001 -0.00000 -0.00001 2.07171 R35 1.83936 0.00001 0.00002 0.00002 0.00004 1.83940 R36 2.06475 -0.00000 0.00002 -0.00002 -0.00000 2.06475 R37 2.07086 0.00000 -0.00002 0.00002 0.00000 2.07086 R38 2.06927 -0.00000 -0.00002 0.00001 -0.00000 2.06926 R39 1.84579 -0.00006 -0.00006 0.00001 -0.00005 1.84574 R40 1.82948 -0.00000 -0.00001 -0.00000 -0.00001 1.82947 A1 1.94080 0.00002 0.00038 -0.00000 0.00039 1.94119 A2 1.96857 -0.00004 -0.00005 -0.00016 -0.00021 1.96836 A3 1.92110 0.00001 -0.00028 -0.00005 -0.00034 1.92076 A4 1.81915 0.00001 -0.00024 0.00008 -0.00016 1.81899 A5 1.90142 -0.00001 0.00020 0.00006 0.00026 1.90167 A6 1.90955 0.00002 0.00000 0.00009 0.00010 1.90965 A7 1.93422 0.00000 0.00041 -0.00004 0.00037 1.93459 A8 1.92121 0.00001 -0.00011 -0.00009 -0.00020 1.92100 A9 1.90781 0.00001 -0.00033 0.00009 -0.00024 1.90757 A10 1.93764 -0.00001 -0.00051 0.00005 -0.00046 1.93717 A11 1.90647 -0.00001 0.00003 -0.00010 -0.00007 1.90639 A12 1.85460 -0.00001 0.00051 0.00009 0.00061 1.85521 A13 2.01877 -0.00001 0.00027 -0.00017 0.00010 2.01887 A14 1.94808 -0.00001 -0.00002 -0.00003 -0.00005 1.94803 A15 1.93230 -0.00001 -0.00017 0.00002 -0.00015 1.93215 A16 1.88982 0.00001 0.00017 0.00004 0.00021 1.89003 A17 1.93678 0.00002 0.00002 0.00003 0.00006 1.93684 A18 1.88793 -0.00001 0.00004 -0.00002 0.00002 1.88795 A19 1.86586 -0.00000 -0.00002 -0.00005 -0.00008 1.86578 A20 1.92550 -0.00000 0.00028 -0.00006 0.00023 1.92573 A21 1.87467 -0.00001 -0.00019 0.00003 -0.00017 1.87450 A22 1.89449 0.00000 0.00011 -0.00001 0.00010 1.89459 A23 1.94505 0.00001 0.00019 0.00002 0.00021 1.94526 A24 1.89752 0.00000 -0.00032 -0.00002 -0.00034 1.89717 A25 1.92607 0.00000 -0.00006 0.00005 -0.00002 1.92606 A26 2.14413 -0.00002 0.00031 -0.00010 0.00020 2.14432 A27 2.04763 -0.00000 -0.00016 -0.00013 -0.00031 2.04732 A28 2.05911 0.00002 -0.00012 -0.00002 -0.00016 2.05896 A29 1.92209 -0.00001 -0.00011 -0.00008 -0.00019 1.92190 A30 1.78931 0.00002 0.00019 0.00000 0.00020 1.78951 A31 1.96513 -0.00000 -0.00014 0.00014 0.00001 1.96513 A32 2.00328 0.00000 -0.00006 -0.00003 -0.00010 2.00318 A33 1.89357 0.00001 0.00014 0.00003 0.00017 1.89374 A34 1.89061 -0.00001 -0.00003 -0.00006 -0.00009 1.89052 A35 1.95242 0.00001 0.00001 -0.00002 -0.00001 1.95241 A36 1.87811 -0.00001 0.00002 0.00000 0.00002 1.87813 A37 1.90474 -0.00001 0.00024 -0.00006 0.00018 1.90492 A38 1.91274 0.00001 -0.00003 0.00001 -0.00002 1.91272 A39 1.89060 0.00001 -0.00017 0.00005 -0.00011 1.89049 A40 1.92546 0.00000 -0.00007 0.00002 -0.00005 1.92541 A41 1.84381 0.00002 -0.00011 0.00009 -0.00002 1.84379 A42 1.92094 0.00000 -0.00012 0.00000 -0.00012 1.92082 A43 1.92754 -0.00001 -0.00008 -0.00011 -0.00018 1.92735 A44 1.90241 0.00001 0.00024 0.00000 0.00025 1.90266 A45 1.90810 0.00001 -0.00001 0.00014 0.00013 1.90823 A46 1.91126 -0.00001 -0.00010 -0.00000 -0.00010 1.91116 A47 1.89330 -0.00000 0.00006 -0.00004 0.00003 1.89333 A48 1.88152 0.00000 -0.00006 0.00005 -0.00001 1.88151 A49 2.00381 -0.00000 0.00011 -0.00007 0.00005 2.00386 A50 2.14797 -0.00001 -0.00010 -0.00004 -0.00014 2.14782 A51 2.13140 0.00001 -0.00001 0.00011 0.00010 2.13150 A52 1.98147 0.00004 0.00022 -0.00000 0.00021 1.98169 A53 2.13489 0.00000 -0.00006 -0.00004 -0.00010 2.13479 A54 2.16638 -0.00004 -0.00014 0.00004 -0.00010 2.16627 A55 1.86147 0.00004 0.00028 -0.00015 0.00013 1.86160 A56 1.84430 0.00001 0.00002 0.00007 0.00009 1.84439 A57 1.90811 0.00000 0.00012 0.00000 0.00012 1.90822 A58 1.92785 0.00000 0.00004 0.00000 0.00004 1.92789 A59 1.93443 -0.00000 0.00000 -0.00002 -0.00002 1.93441 A60 1.95134 -0.00001 -0.00018 -0.00003 -0.00022 1.95112 A61 1.89733 -0.00000 0.00001 -0.00002 -0.00001 1.89733 A62 1.83100 -0.00002 -0.00019 -0.00007 -0.00026 1.83073 A63 1.89770 0.00000 -0.00001 -0.00001 -0.00002 1.89768 A64 1.89957 -0.00000 0.00004 0.00009 0.00013 1.89970 A65 1.98358 -0.00001 -0.00000 -0.00011 -0.00012 1.98346 A66 1.87811 0.00000 -0.00002 0.00005 0.00003 1.87814 A67 1.90713 0.00000 -0.00007 0.00006 -0.00001 1.90712 A68 1.89498 0.00000 0.00006 -0.00006 -0.00000 1.89498 A69 1.86529 -0.00002 -0.00006 -0.00002 -0.00008 1.86521 A70 1.89093 -0.00000 -0.00002 -0.00002 -0.00005 1.89088 D1 0.88610 0.00001 -0.00192 0.00018 -0.00174 0.88436 D2 3.03634 0.00001 -0.00237 0.00016 -0.00221 3.03413 D3 -1.21603 0.00001 -0.00200 0.00027 -0.00173 -1.21776 D4 2.92248 0.00001 -0.00200 0.00018 -0.00182 2.92066 D5 -1.21046 0.00001 -0.00245 0.00015 -0.00230 -1.21276 D6 0.82035 0.00001 -0.00208 0.00027 -0.00181 0.81854 D7 -1.22270 0.00000 -0.00224 0.00015 -0.00209 -1.22479 D8 0.92754 -0.00000 -0.00268 0.00012 -0.00256 0.92498 D9 2.95835 0.00000 -0.00232 0.00024 -0.00208 2.95627 D10 -0.97081 -0.00001 0.00116 -0.00029 0.00087 -0.96994 D11 -3.09666 0.00003 0.00116 -0.00015 0.00101 -3.09565 D12 1.14952 0.00000 0.00118 -0.00032 0.00087 1.15039 D13 2.87330 -0.00001 -0.00097 -0.00006 -0.00103 2.87227 D14 -1.24304 -0.00000 -0.00108 -0.00002 -0.00110 -1.24414 D15 0.79711 -0.00000 -0.00110 -0.00005 -0.00116 0.79595 D16 -1.30250 -0.00001 -0.00068 -0.00010 -0.00078 -1.30328 D17 0.86435 0.00000 -0.00079 -0.00006 -0.00085 0.86349 D18 2.90449 -0.00000 -0.00082 -0.00009 -0.00091 2.90359 D19 0.72884 -0.00000 -0.00057 0.00005 -0.00052 0.72832 D20 2.89568 0.00001 -0.00069 0.00009 -0.00060 2.89509 D21 -1.34735 0.00001 -0.00071 0.00006 -0.00065 -1.34800 D22 -0.90921 0.00000 0.00131 0.00000 0.00131 -0.90791 D23 -3.03239 0.00000 0.00102 0.00000 0.00102 -3.03136 D24 1.16823 0.00000 0.00115 -0.00006 0.00108 1.16931 D25 -3.04995 -0.00000 0.00152 0.00011 0.00163 -3.04832 D26 1.11007 -0.00001 0.00124 0.00011 0.00134 1.11141 D27 -0.97251 -0.00000 0.00136 0.00004 0.00140 -0.97110 D28 1.19372 0.00001 0.00117 0.00003 0.00120 1.19492 D29 -0.92946 0.00001 0.00089 0.00002 0.00092 -0.92854 D30 -3.01203 0.00001 0.00102 -0.00004 0.00098 -3.01105 D31 2.15480 -0.00000 -0.01005 0.00046 -0.00959 2.14521 D32 -1.26299 -0.00000 -0.01012 -0.00061 -0.01073 -1.27372 D33 -1.98014 -0.00000 -0.00996 0.00039 -0.00957 -1.98971 D34 0.88525 -0.00000 -0.01002 -0.00069 -0.01071 0.87454 D35 0.09092 -0.00001 -0.00990 0.00035 -0.00955 0.08138 D36 2.95632 -0.00001 -0.00996 -0.00073 -0.01069 2.94563 D37 1.02632 -0.00001 0.00019 0.00027 0.00046 1.02678 D38 -3.11724 0.00000 0.00017 0.00019 0.00037 -3.11688 D39 -1.08948 -0.00000 0.00018 0.00019 0.00038 -1.08911 D40 3.12667 0.00000 0.00034 -0.00014 0.00020 3.12687 D41 -1.05468 0.00001 0.00032 -0.00014 0.00018 -1.05450 D42 1.03483 -0.00001 0.00038 -0.00015 0.00023 1.03506 D43 0.96235 0.00001 0.00056 -0.00017 0.00039 0.96274 D44 3.06418 0.00001 0.00054 -0.00017 0.00038 3.06456 D45 -1.12950 0.00000 0.00061 -0.00018 0.00043 -1.12907 D46 -1.07920 0.00000 0.00056 -0.00011 0.00044 -1.07876 D47 1.02263 0.00001 0.00053 -0.00011 0.00043 1.02306 D48 3.11214 -0.00001 0.00060 -0.00012 0.00047 3.11261 D49 -0.74002 0.00001 -0.00038 -0.00013 -0.00051 -0.74054 D50 1.43327 0.00000 -0.00052 -0.00013 -0.00065 1.43262 D51 -2.79488 0.00000 -0.00048 -0.00016 -0.00064 -2.79552 D52 0.96512 -0.00000 -0.00004 0.00004 -0.00000 0.96512 D53 3.07354 0.00001 -0.00018 0.00015 -0.00003 3.07351 D54 -1.13128 -0.00000 0.00000 0.00004 0.00004 -1.13123 D55 3.04603 -0.00001 0.00002 0.00005 0.00007 3.04611 D56 -1.12873 -0.00000 -0.00011 0.00016 0.00004 -1.12869 D57 0.94964 -0.00001 0.00007 0.00005 0.00012 0.94975 D58 -1.11048 -0.00000 -0.00015 0.00010 -0.00005 -1.11052 D59 0.99794 0.00001 -0.00029 0.00021 -0.00008 0.99787 D60 3.07631 -0.00000 -0.00010 0.00010 -0.00000 3.07631 D61 -3.02912 -0.00000 -0.00168 0.00002 -0.00166 -3.03078 D62 1.14316 0.00000 -0.00202 0.00007 -0.00195 1.14121 D63 -0.96690 -0.00001 -0.00170 0.00005 -0.00164 -0.96854 D64 2.96976 -0.00000 0.00062 -0.00066 -0.00004 2.96972 D65 -0.17377 -0.00001 0.00033 -0.00099 -0.00066 -0.17443 D66 0.10608 0.00000 0.00069 0.00044 0.00113 0.10721 D67 -3.03745 -0.00001 0.00040 0.00011 0.00051 -3.03694 D68 -0.99955 0.00000 -0.00066 -0.00019 -0.00085 -1.00040 D69 -3.11961 0.00001 -0.00048 -0.00015 -0.00063 -3.12024 D70 1.09148 0.00001 -0.00049 -0.00019 -0.00068 1.09080 D71 -3.00763 -0.00002 -0.00079 -0.00012 -0.00091 -3.00854 D72 1.15550 -0.00001 -0.00061 -0.00008 -0.00069 1.15481 D73 -0.91659 -0.00001 -0.00063 -0.00012 -0.00074 -0.91734 D74 1.15846 -0.00001 -0.00081 -0.00005 -0.00086 1.15760 D75 -0.96160 -0.00000 -0.00063 -0.00001 -0.00064 -0.96224 D76 -3.03369 -0.00000 -0.00065 -0.00004 -0.00069 -3.03438 D77 -1.27488 -0.00001 0.00006 0.00020 0.00026 -1.27462 D78 1.83593 0.00001 0.00024 0.00033 0.00057 1.83650 D79 0.80886 -0.00001 0.00003 0.00008 0.00011 0.80897 D80 -2.36351 0.00001 0.00021 0.00022 0.00042 -2.36309 D81 2.92758 -0.00001 0.00013 0.00006 0.00019 2.92777 D82 -0.24479 0.00001 0.00031 0.00019 0.00050 -0.24429 D83 -1.42242 -0.00001 -0.00124 -0.00006 -0.00130 -1.42372 D84 2.72878 0.00001 -0.00110 -0.00007 -0.00118 2.72760 D85 0.54375 0.00001 -0.00109 -0.00002 -0.00111 0.54265 D86 3.03594 -0.00000 0.00020 -0.00029 -0.00010 3.03585 D87 0.95323 -0.00000 0.00012 -0.00031 -0.00019 0.95304 D88 -1.13383 -0.00000 0.00001 -0.00029 -0.00028 -1.13411 D89 0.95442 0.00001 0.00019 -0.00029 -0.00010 0.95432 D90 -1.12829 0.00001 0.00011 -0.00031 -0.00020 -1.12849 D91 3.06784 0.00001 0.00000 -0.00029 -0.00029 3.06755 D92 -1.14712 -0.00000 0.00039 -0.00035 0.00004 -1.14708 D93 3.05335 -0.00000 0.00032 -0.00037 -0.00005 3.05330 D94 0.96629 -0.00000 0.00020 -0.00035 -0.00014 0.96615 D95 -2.87060 -0.00000 0.00018 0.00026 0.00045 -2.87016 D96 -0.74391 0.00000 0.00019 0.00025 0.00044 -0.74347 D97 1.33629 0.00002 -0.00008 0.00033 0.00025 1.33654 D98 2.42025 0.00002 -0.00166 0.00254 0.00088 2.42112 D99 -1.82183 0.00002 -0.00167 0.00264 0.00097 -1.82086 D100 0.29211 0.00002 -0.00156 0.00255 0.00099 0.29310 D101 -0.71943 0.00003 -0.00137 0.00286 0.00149 -0.71794 D102 1.32168 0.00003 -0.00138 0.00296 0.00159 1.32327 D103 -2.84757 0.00003 -0.00127 0.00287 0.00161 -2.84596 D104 3.09864 0.00003 0.00007 0.00028 0.00036 3.09899 D105 -0.01154 0.00001 -0.00011 0.00015 0.00004 -0.01150 D106 -2.92874 0.00001 0.00284 0.00151 0.00436 -2.92438 D107 -0.86350 0.00002 0.00299 0.00155 0.00454 -0.85897 D108 1.25635 0.00001 0.00288 0.00149 0.00437 1.26072 Item Value Threshold Converged? Maximum Force 0.000062 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.031763 0.010000 NO RMS Displacement 0.004775 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545680 0.000000 3 O 1.445375 2.468931 0.000000 4 C 1.536832 2.567175 2.354208 0.000000 5 C 2.537042 1.535658 2.874681 3.905943 0.000000 6 N 2.458073 1.453177 3.731932 3.079142 2.463499 7 C 2.428908 2.916446 1.423842 3.692969 2.510939 8 C 2.541626 3.910089 2.997392 1.535925 5.078237 9 O 2.433955 3.088429 2.653573 1.420718 4.353716 10 C 2.908380 2.520392 2.421614 4.250251 1.534878 11 O 3.758556 2.384369 4.154587 4.930062 1.421676 12 C 3.566392 2.484716 4.803249 3.755984 3.507151 13 C 3.684548 4.303776 2.315460 4.627106 3.917634 14 O 2.913517 3.501098 2.345143 4.284809 2.922224 15 C 3.900865 5.089698 4.331599 2.535585 6.401150 16 O 2.895342 4.188021 3.645225 2.389308 5.238745 17 C 4.792363 3.818778 6.125738 4.949108 4.636208 18 O 3.928418 2.844078 4.971345 3.874597 3.929050 19 O 4.208313 4.605071 2.854409 4.929209 4.315306 20 O 4.486249 5.291506 3.158466 5.382955 4.871861 21 O 4.897480 6.228392 5.214017 3.744296 7.432049 22 H 1.095400 2.179463 2.077914 2.163548 2.864660 23 H 2.168748 1.093985 2.797541 2.708418 2.159075 24 H 2.148381 2.680109 3.296938 1.094488 4.171816 25 H 2.816888 2.156526 3.269619 4.284217 1.102347 26 H 2.853310 2.117268 4.134663 3.637879 2.701409 27 H 2.770628 4.267804 2.670139 2.164639 5.207383 28 H 2.431710 3.181641 2.097085 1.926482 4.173725 29 H 3.903499 3.477218 3.361410 5.305919 2.175633 30 H 3.287604 2.784774 2.694664 4.359619 2.155254 31 H 4.471155 3.229836 4.710150 5.756383 1.950716 32 H 3.450244 4.303933 2.679348 4.626337 3.869885 33 H 4.171885 5.123425 4.892070 2.730138 6.551756 34 H 4.234587 5.348099 4.418510 2.828385 6.645508 35 H 3.830058 5.156808 4.432433 3.202248 6.191255 36 H 5.400912 4.561120 6.750861 5.259739 5.554949 37 H 5.497278 4.313632 6.741151 5.824848 4.841735 38 H 4.789367 4.024113 6.178996 5.037639 4.759665 39 H 5.071226 5.565164 3.665812 5.689239 5.273034 40 H 5.724093 6.975286 6.093241 4.459073 8.250476 6 7 8 9 10 6 N 0.000000 7 C 4.224830 0.000000 8 C 4.324673 4.313500 0.000000 9 O 3.853342 3.991217 2.437121 0.000000 10 C 3.808751 1.529379 5.259501 4.412087 0.000000 11 O 2.864655 3.775214 6.256027 5.194209 2.444040 12 C 1.375723 5.398305 5.077765 4.251152 4.825874 13 C 5.681125 1.542946 5.010292 4.601976 2.587921 14 O 4.507998 1.395030 4.630010 4.942802 2.374721 15 C 5.350234 5.711755 1.524969 2.905539 6.600177 16 O 4.270205 4.719446 1.423637 3.649221 5.652603 17 C 2.443269 6.659258 6.073728 5.609142 6.084978 18 O 2.284293 5.658180 5.308695 3.948603 5.017504 19 O 6.054132 2.415304 5.497594 4.511213 2.911975 20 O 6.591874 2.418172 5.462941 5.480702 3.608210 21 O 6.456051 6.492456 2.358163 4.245190 7.567790 22 H 2.662122 2.735331 2.643684 3.357371 3.373064 23 H 2.049557 3.370724 4.206980 2.712119 2.819332 24 H 2.658406 4.523949 2.146043 2.029894 4.843420 25 H 2.669434 2.764594 5.241420 5.010154 2.157764 26 H 1.011353 4.459881 4.645096 4.627537 4.121497 27 H 4.962039 3.899805 1.102639 2.729912 5.074419 28 H 4.240606 3.360454 2.747854 0.973274 3.902261 29 H 4.623206 2.156853 6.234730 5.498729 1.096599 30 H 4.142532 2.156664 5.492766 4.168753 1.093460 31 H 3.701151 4.053462 7.007049 6.045189 2.644141 32 H 5.314416 1.918182 4.677176 5.261143 3.182337 33 H 5.107635 6.273325 2.155915 3.166753 6.975530 34 H 5.790614 5.822087 2.167068 2.633765 6.677097 35 H 5.214118 5.498800 1.920026 4.321100 6.536542 36 H 3.252535 7.439749 6.315965 5.820770 6.938716 37 H 3.049281 7.101815 7.031018 6.393000 6.318015 38 H 2.571922 6.668741 5.965318 5.935131 6.240356 39 H 7.010815 3.246431 6.096440 5.204442 3.837263 40 H 7.110417 7.405906 3.202727 4.837123 8.432906 11 12 13 14 15 11 O 0.000000 12 C 3.440192 0.000000 13 C 5.018079 6.775383 0.000000 14 O 4.243446 5.829967 2.383245 0.000000 15 C 7.463254 5.805538 6.256866 6.131071 0.000000 16 O 6.446009 5.135745 5.623429 4.630253 2.410007 17 C 4.433851 1.522734 8.108760 6.874955 6.709258 18 O 3.719766 1.221460 6.875862 6.344756 5.855540 19 O 5.168242 6.954455 1.341467 3.575740 6.558075 20 O 6.033975 7.766549 1.211657 2.661394 6.698369 21 O 8.595602 7.014830 6.919201 6.697007 1.433271 22 H 4.159699 3.923281 4.056293 2.658460 4.107875 23 H 2.572187 2.510428 4.523917 4.261435 5.171559 24 H 4.999040 3.053356 5.603539 5.021403 2.769977 25 H 2.080041 3.879508 4.241554 2.609707 6.653165 26 H 3.166413 2.054394 5.983886 4.427106 5.758583 27 H 6.479479 5.843790 4.307665 4.232403 2.144353 28 H 5.096353 4.812243 3.746801 4.441259 3.421806 29 H 2.754169 5.643198 2.882400 2.590101 7.618823 30 H 2.653531 4.926354 2.779540 3.314543 6.682458 31 H 0.969996 4.320703 5.198420 4.361339 8.282505 32 H 5.201475 6.638198 2.310618 0.975988 6.134316 33 H 7.482189 5.346357 6.994725 6.685386 1.100547 34 H 7.649854 6.161029 6.170327 6.451212 1.096302 35 H 7.415326 6.021561 6.259045 5.345317 2.394591 36 H 5.371782 2.140324 8.837599 7.729709 6.710106 37 H 4.327889 2.144203 8.553445 7.318469 7.729404 38 H 4.758159 2.203449 8.169307 6.666600 6.680319 39 H 6.112751 7.909505 1.874545 4.251002 7.069039 40 H 9.357158 7.531930 7.820366 7.649205 1.965885 16 17 18 19 20 16 O 0.000000 17 C 5.847591 0.000000 18 O 5.664589 2.406007 0.000000 19 O 6.354434 8.390668 6.820854 0.000000 20 O 5.947117 9.034970 7.955172 2.256330 0.000000 21 O 2.696863 7.794294 7.186123 7.366754 7.132129 22 H 2.439953 4.888746 4.554329 4.850227 4.634605 23 H 4.772199 4.011246 2.360591 4.503169 5.628080 24 H 2.603764 4.095075 3.231257 5.884689 6.395833 25 H 5.113731 4.743816 4.569484 4.916449 4.989622 26 H 4.281468 2.539432 3.161774 6.540429 6.774969 27 H 2.081510 6.940265 6.034919 4.839991 4.613919 28 H 3.985842 6.237118 4.533411 3.579887 4.635234 29 H 6.527007 6.791093 5.894021 3.267121 3.702736 30 H 6.117058 6.303195 4.846903 2.568528 3.943590 31 H 7.131933 5.166565 4.651550 5.398310 6.130320 32 H 4.680278 7.685961 7.129787 3.635951 2.145740 33 H 2.699271 6.092877 5.392371 7.265474 7.535980 34 H 3.360410 7.205796 6.002878 6.261274 6.662712 35 H 0.973367 6.649513 6.529535 7.008264 6.449353 36 H 6.144401 1.092618 2.625747 9.050132 9.777060 37 H 6.828413 1.095851 2.828761 8.788096 9.514037 38 H 5.487754 1.095007 3.298646 8.619048 8.989369 39 H 6.991488 9.352095 7.746280 0.976723 2.305551 40 H 3.515782 8.234323 7.640866 8.195793 8.051456 21 22 23 24 25 21 O 0.000000 22 H 4.858140 0.000000 23 H 6.447101 3.069937 0.000000 24 H 4.014125 2.590432 2.795560 0.000000 25 H 7.536517 2.705367 3.057340 4.510297 0.000000 26 H 6.708027 2.656362 2.950892 3.237003 2.479836 27 H 2.629495 2.890337 4.562403 3.056876 5.374318 28 H 4.610452 3.394176 2.834783 2.797667 4.864605 29 H 8.517528 4.195432 3.822073 5.890120 2.478043 30 H 7.759966 4.013982 2.641239 4.957281 3.057994 31 H 9.358940 4.756069 3.495175 5.886257 2.292744 32 H 6.523309 3.136983 5.016414 5.462590 3.570679 33 H 2.094631 4.372354 5.167349 2.510905 6.806611 34 H 2.103034 4.670186 5.227759 3.203635 7.049980 35 H 2.139714 3.363244 5.708673 3.399615 6.033119 36 H 7.798566 5.556434 4.600010 4.280633 5.736750 37 H 8.841964 5.620599 4.450814 5.049297 4.955972 38 H 7.615322 4.637085 4.476704 4.207722 4.619823 39 H 7.772031 5.667403 5.448908 6.688571 5.827913 40 H 0.968112 5.723751 7.122059 4.584025 8.385762 26 27 28 29 30 26 H 0.000000 27 H 5.269779 0.000000 28 H 4.972645 2.652663 0.000000 29 H 4.789447 5.981482 4.947197 0.000000 30 H 4.670017 5.306596 3.603661 1.777168 0.000000 31 H 3.824535 7.147493 5.858793 2.546845 2.965148 32 H 5.229259 4.091031 4.691793 3.349523 4.004469 33 H 5.524664 3.055953 3.910186 8.021344 7.046259 34 H 6.339492 2.451952 3.066161 7.714525 6.591522 35 H 5.191022 2.394255 4.649918 7.387883 6.996251 36 H 3.465818 7.268457 6.563947 7.714992 7.064706 37 H 3.093174 7.838207 6.945860 6.900878 6.509691 38 H 2.252432 6.836233 6.539797 6.897070 6.631773 39 H 7.486233 5.322740 4.239703 4.059918 3.500281 40 H 7.389478 3.549759 5.287372 9.407947 8.572811 31 32 33 34 35 31 H 0.000000 32 H 5.314248 0.000000 33 H 8.352305 6.813256 0.000000 34 H 8.481949 6.440942 1.785242 0.000000 35 H 8.089067 5.255894 2.752625 3.412380 0.000000 36 H 6.152263 8.496031 5.952201 7.179289 6.864160 37 H 4.941106 8.192765 7.145591 8.178460 7.660505 38 H 5.407156 7.436286 6.088357 7.320501 6.243083 39 H 6.292386 4.127433 7.857721 6.697541 7.561346 40 H 10.155338 7.489557 2.280684 2.431104 2.916238 36 37 38 39 40 36 H 0.000000 37 H 1.766113 0.000000 38 H 1.783966 1.778874 0.000000 39 H 9.993165 9.761483 9.572988 0.000000 40 H 8.117526 9.303399 8.082977 8.582311 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126967 0.140629 -0.298516 2 6 0 0.531109 -1.311731 0.042725 3 8 0 -1.220877 0.425187 0.139038 4 6 0 0.988491 1.184615 0.429304 5 6 0 -0.534074 -2.304370 -0.445434 6 7 0 1.829769 -1.616425 -0.533788 7 6 0 -2.227673 -0.452855 -0.353638 8 6 0 0.836460 2.579079 -0.196332 9 8 0 0.679150 1.212792 1.815650 10 6 0 -1.921557 -1.891655 0.064866 11 8 0 -0.166117 -3.591859 0.032208 12 6 0 2.899501 -2.042048 0.219293 13 6 0 -3.515429 0.138100 0.257213 14 8 0 -2.342241 -0.410851 -1.743322 15 6 0 1.673197 3.623735 0.534488 16 8 0 1.260623 2.491252 -1.552472 17 6 0 4.094362 -2.532008 -0.587531 18 8 0 2.901670 -2.029318 1.440684 19 8 0 -3.634727 -0.084679 1.574661 20 8 0 -4.313878 0.769079 -0.400403 21 8 0 1.549260 4.826602 -0.234939 22 1 0 0.192211 0.304475 -1.379626 23 1 0 0.645566 -1.410031 1.126257 24 1 0 2.037511 0.884478 0.343395 25 1 0 -0.545123 -2.293045 -1.547668 26 1 0 1.873610 -1.746075 -1.535838 27 1 0 -0.221669 2.884954 -0.145171 28 1 0 -0.291235 1.160294 1.869110 29 1 0 -2.692138 -2.559056 -0.339253 30 1 0 -1.936428 -1.965533 1.155726 31 1 0 -0.776967 -4.237825 -0.355712 32 1 0 -2.890813 0.368005 -1.955467 33 1 0 2.721118 3.289644 0.572519 34 1 0 1.309243 3.757261 1.559957 35 1 0 1.390847 3.413836 -1.834117 36 1 0 5.009463 -2.161338 -0.119549 37 1 0 4.122398 -3.626830 -0.549207 38 1 0 4.073261 -2.220157 -1.636981 39 1 0 -4.454723 0.360027 1.864196 40 1 0 2.214451 5.457304 0.076475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2909290 0.2689425 0.1639241 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.1488274957 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34994927 A.U. after 10 cycles Convg = 0.7133D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000112369 RMS 0.000022540 Step number 37 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.88D+01 RLast= 2.79D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00094 0.00145 0.00229 0.00257 0.00314 Eigenvalues --- 0.00482 0.00523 0.00568 0.00586 0.00870 Eigenvalues --- 0.01137 0.01189 0.01343 0.01437 0.01659 Eigenvalues --- 0.02625 0.02656 0.02742 0.03120 0.03364 Eigenvalues --- 0.04150 0.04302 0.04339 0.04454 0.04723 Eigenvalues --- 0.04869 0.04928 0.05125 0.05219 0.05358 Eigenvalues --- 0.05787 0.05821 0.05850 0.06185 0.06400 Eigenvalues --- 0.07007 0.07370 0.07389 0.07713 0.07748 Eigenvalues --- 0.08004 0.08038 0.08468 0.09219 0.11132 Eigenvalues --- 0.11441 0.12104 0.13483 0.14485 0.15312 Eigenvalues --- 0.15533 0.15773 0.15922 0.15987 0.16012 Eigenvalues --- 0.16073 0.16168 0.16194 0.16434 0.16926 Eigenvalues --- 0.17347 0.17760 0.18001 0.19001 0.19529 Eigenvalues --- 0.20139 0.20594 0.21349 0.22563 0.23568 Eigenvalues --- 0.24493 0.24842 0.25198 0.26034 0.26547 Eigenvalues --- 0.26807 0.27445 0.28407 0.29417 0.30244 Eigenvalues --- 0.32989 0.34121 0.34304 0.34347 0.34402 Eigenvalues --- 0.34470 0.34532 0.34534 0.34570 0.34580 Eigenvalues --- 0.34667 0.34691 0.35021 0.36033 0.37267 Eigenvalues --- 0.37993 0.39191 0.41428 0.41475 0.41817 Eigenvalues --- 0.42057 0.44452 0.46031 0.51296 0.51337 Eigenvalues --- 0.51409 0.51510 0.52174 0.61510 0.64852 Eigenvalues --- 0.72184 0.82840 0.93979 1.009141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.389 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.16630 0.33594 -0.59406 0.60644 -0.64520 DIIS coeff's: -0.14141 0.81767 -0.54568 Cosine: 0.590 > 0.500 Length: 1.543 GDIIS step was calculated using 8 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00533648 RMS(Int)= 0.00003594 Iteration 2 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92091 -0.00004 -0.00013 0.00008 -0.00006 2.92085 R2 2.73136 0.00002 -0.00003 -0.00008 -0.00011 2.73125 R3 2.90419 0.00004 -0.00012 -0.00002 -0.00014 2.90405 R4 2.07001 -0.00002 0.00007 -0.00001 0.00007 2.07007 R5 2.90197 -0.00006 0.00023 -0.00023 -0.00000 2.90197 R6 2.74611 -0.00004 -0.00011 -0.00000 -0.00011 2.74599 R7 2.06733 -0.00002 -0.00005 0.00003 -0.00001 2.06732 R8 2.69067 -0.00002 0.00032 -0.00001 0.00031 2.69098 R9 2.90248 -0.00004 0.00012 -0.00016 -0.00004 2.90244 R10 2.68477 0.00003 -0.00001 -0.00005 -0.00006 2.68471 R11 2.06828 0.00003 0.00002 0.00003 0.00005 2.06833 R12 2.90050 -0.00007 0.00011 -0.00000 0.00010 2.90060 R13 2.68658 -0.00000 -0.00003 -0.00004 -0.00007 2.68651 R14 2.08313 0.00002 -0.00002 0.00001 -0.00001 2.08313 R15 2.59974 -0.00002 0.00024 0.00009 0.00032 2.60006 R16 1.91118 -0.00000 0.00007 0.00002 0.00008 1.91126 R17 2.89011 0.00011 -0.00001 0.00007 0.00006 2.89017 R18 2.91575 0.00004 -0.00015 0.00007 -0.00008 2.91567 R19 2.63623 0.00004 -0.00044 0.00011 -0.00033 2.63589 R20 2.88177 -0.00001 0.00005 0.00002 0.00006 2.88184 R21 2.69028 -0.00000 0.00003 -0.00005 -0.00003 2.69026 R22 2.08369 -0.00001 -0.00002 0.00002 -0.00001 2.08368 R23 1.83922 0.00000 0.00003 -0.00001 0.00002 1.83924 R24 2.07227 0.00001 -0.00005 0.00004 -0.00002 2.07226 R25 2.06634 0.00001 -0.00004 0.00001 -0.00003 2.06631 R26 1.83303 0.00000 -0.00001 0.00000 -0.00001 1.83302 R27 2.87755 -0.00004 0.00002 0.00001 0.00004 2.87759 R28 2.30822 -0.00000 -0.00012 -0.00003 -0.00015 2.30808 R29 2.53500 -0.00008 0.00002 0.00005 0.00006 2.53507 R30 2.28970 -0.00000 -0.00001 0.00000 -0.00001 2.28969 R31 1.84435 -0.00000 -0.00003 0.00003 0.00000 1.84435 R32 2.70849 0.00000 0.00006 0.00004 0.00009 2.70858 R33 2.07973 -0.00001 -0.00001 -0.00003 -0.00004 2.07969 R34 2.07171 -0.00000 -0.00001 0.00001 0.00000 2.07171 R35 1.83940 -0.00000 0.00002 0.00001 0.00003 1.83942 R36 2.06475 -0.00000 -0.00005 -0.00005 -0.00009 2.06466 R37 2.07086 0.00001 0.00004 0.00004 0.00008 2.07094 R38 2.06926 -0.00001 0.00002 0.00000 0.00002 2.06928 R39 1.84574 -0.00003 -0.00004 0.00001 -0.00003 1.84571 R40 1.82947 0.00000 -0.00001 -0.00001 -0.00001 1.82945 A1 1.94119 0.00003 -0.00012 0.00004 -0.00008 1.94110 A2 1.96836 -0.00010 0.00021 -0.00016 0.00005 1.96840 A3 1.92076 0.00003 0.00014 -0.00000 0.00014 1.92090 A4 1.81899 0.00005 -0.00001 0.00006 0.00004 1.81903 A5 1.90167 -0.00003 0.00005 -0.00002 0.00003 1.90170 A6 1.90965 0.00003 -0.00028 0.00009 -0.00019 1.90946 A7 1.93459 0.00000 0.00002 -0.00007 -0.00005 1.93455 A8 1.92100 0.00005 -0.00024 0.00001 -0.00023 1.92078 A9 1.90757 0.00001 0.00001 0.00012 0.00013 1.90770 A10 1.93717 -0.00004 0.00065 -0.00010 0.00055 1.93773 A11 1.90639 0.00001 -0.00001 -0.00010 -0.00011 1.90629 A12 1.85521 -0.00003 -0.00046 0.00014 -0.00032 1.85490 A13 2.01887 -0.00003 0.00014 -0.00018 -0.00004 2.01883 A14 1.94803 -0.00001 0.00004 -0.00009 -0.00005 1.94797 A15 1.93215 0.00001 -0.00001 0.00004 0.00003 1.93218 A16 1.89003 0.00000 -0.00019 0.00011 -0.00008 1.88995 A17 1.93684 0.00001 0.00032 -0.00012 0.00020 1.93704 A18 1.88795 0.00000 -0.00040 0.00004 -0.00036 1.88759 A19 1.86578 -0.00001 0.00023 0.00003 0.00026 1.86604 A20 1.92573 0.00001 0.00002 -0.00014 -0.00012 1.92561 A21 1.87450 -0.00000 -0.00001 -0.00006 -0.00007 1.87443 A22 1.89459 -0.00001 -0.00000 0.00003 0.00003 1.89462 A23 1.94526 -0.00002 -0.00000 0.00007 0.00007 1.94533 A24 1.89717 0.00002 0.00002 0.00004 0.00006 1.89723 A25 1.92606 0.00001 -0.00003 0.00006 0.00003 1.92609 A26 2.14432 -0.00007 -0.00005 -0.00026 -0.00034 2.14398 A27 2.04732 0.00003 -0.00012 -0.00010 -0.00026 2.04707 A28 2.05896 0.00005 -0.00015 -0.00016 -0.00035 2.05861 A29 1.92190 -0.00002 0.00008 -0.00009 -0.00001 1.92189 A30 1.78951 0.00001 -0.00045 0.00013 -0.00031 1.78920 A31 1.96513 0.00001 0.00009 0.00000 0.00009 1.96522 A32 2.00318 0.00002 0.00022 -0.00018 0.00005 2.00323 A33 1.89374 -0.00002 -0.00015 0.00015 -0.00001 1.89373 A34 1.89052 -0.00001 0.00021 -0.00002 0.00019 1.89071 A35 1.95241 -0.00000 0.00016 -0.00007 0.00009 1.95250 A36 1.87813 0.00001 -0.00017 -0.00003 -0.00020 1.87793 A37 1.90492 -0.00003 0.00031 -0.00011 0.00020 1.90512 A38 1.91272 -0.00001 -0.00007 0.00007 0.00000 1.91272 A39 1.89049 0.00003 -0.00020 0.00013 -0.00007 1.89042 A40 1.92541 0.00000 -0.00002 0.00000 -0.00002 1.92539 A41 1.84379 0.00002 -0.00009 0.00008 -0.00001 1.84378 A42 1.92082 0.00001 -0.00011 0.00010 -0.00001 1.92082 A43 1.92735 -0.00001 0.00015 -0.00017 -0.00002 1.92733 A44 1.90266 -0.00000 0.00004 -0.00002 0.00002 1.90268 A45 1.90823 0.00001 -0.00014 0.00010 -0.00005 1.90819 A46 1.91116 -0.00000 -0.00005 0.00003 -0.00002 1.91114 A47 1.89333 -0.00000 0.00012 -0.00004 0.00008 1.89340 A48 1.88151 -0.00000 0.00007 -0.00005 0.00002 1.88153 A49 2.00386 0.00001 -0.00023 -0.00011 -0.00034 2.00352 A50 2.14782 -0.00001 0.00013 -0.00002 0.00010 2.14792 A51 2.13150 -0.00000 0.00011 0.00013 0.00024 2.13174 A52 1.98169 -0.00001 0.00010 -0.00006 0.00004 1.98173 A53 2.13479 0.00002 -0.00003 0.00000 -0.00003 2.13476 A54 2.16627 -0.00001 -0.00008 0.00006 -0.00002 2.16626 A55 1.86160 0.00002 0.00011 0.00006 0.00017 1.86177 A56 1.84439 0.00001 -0.00005 0.00002 -0.00003 1.84436 A57 1.90822 -0.00001 0.00012 0.00002 0.00013 1.90836 A58 1.92789 0.00000 0.00004 0.00003 0.00007 1.92796 A59 1.93441 0.00000 0.00006 -0.00005 0.00001 1.93442 A60 1.95112 -0.00000 -0.00013 -0.00002 -0.00015 1.95097 A61 1.89733 0.00000 -0.00003 0.00001 -0.00002 1.89731 A62 1.83073 0.00000 0.00004 -0.00027 -0.00023 1.83051 A63 1.89768 0.00000 -0.00006 -0.00003 -0.00009 1.89759 A64 1.89970 -0.00000 0.00019 0.00016 0.00036 1.90006 A65 1.98346 -0.00001 -0.00024 -0.00025 -0.00048 1.98298 A66 1.87814 0.00000 0.00013 0.00011 0.00025 1.87838 A67 1.90712 0.00001 0.00008 0.00010 0.00019 1.90730 A68 1.89498 0.00000 -0.00009 -0.00008 -0.00017 1.89481 A69 1.86521 -0.00002 -0.00001 0.00000 -0.00001 1.86520 A70 1.89088 -0.00001 0.00003 -0.00009 -0.00006 1.89082 D1 0.88436 0.00003 0.00014 0.00035 0.00049 0.88485 D2 3.03413 0.00001 0.00082 0.00019 0.00100 3.03513 D3 -1.21776 0.00000 0.00013 0.00043 0.00057 -1.21720 D4 2.92066 0.00004 0.00018 0.00034 0.00051 2.92117 D5 -1.21276 0.00002 0.00085 0.00018 0.00103 -1.21173 D6 0.81854 0.00001 0.00017 0.00043 0.00060 0.81913 D7 -1.22479 0.00003 0.00006 0.00035 0.00041 -1.22438 D8 0.92498 0.00001 0.00073 0.00019 0.00092 0.92590 D9 2.95627 0.00000 0.00005 0.00043 0.00049 2.95676 D10 -0.96994 -0.00002 0.00005 -0.00025 -0.00019 -0.97014 D11 -3.09565 0.00006 -0.00012 -0.00011 -0.00023 -3.09588 D12 1.15039 0.00001 0.00019 -0.00024 -0.00005 1.15033 D13 2.87227 -0.00001 0.00072 0.00012 0.00084 2.87311 D14 -1.24414 -0.00000 0.00115 -0.00007 0.00109 -1.24306 D15 0.79595 -0.00001 0.00131 0.00006 0.00137 0.79732 D16 -1.30328 -0.00001 0.00067 0.00012 0.00079 -1.30249 D17 0.86349 0.00000 0.00111 -0.00007 0.00104 0.86453 D18 2.90359 -0.00000 0.00127 0.00005 0.00132 2.90491 D19 0.72832 -0.00000 0.00060 0.00017 0.00077 0.72908 D20 2.89509 0.00001 0.00103 -0.00002 0.00101 2.89610 D21 -1.34800 0.00000 0.00119 0.00010 0.00130 -1.34671 D22 -0.90791 -0.00001 -0.00026 -0.00013 -0.00040 -0.90830 D23 -3.03136 0.00001 -0.00027 -0.00009 -0.00036 -3.03172 D24 1.16931 0.00001 -0.00023 -0.00015 -0.00038 1.16893 D25 -3.04832 -0.00005 -0.00043 -0.00004 -0.00046 -3.04878 D26 1.11141 -0.00003 -0.00043 0.00001 -0.00042 1.11098 D27 -0.97110 -0.00003 -0.00040 -0.00005 -0.00044 -0.97154 D28 1.19492 0.00001 -0.00025 -0.00009 -0.00033 1.19458 D29 -0.92854 0.00003 -0.00025 -0.00005 -0.00030 -0.92884 D30 -3.01105 0.00003 -0.00021 -0.00010 -0.00031 -3.01137 D31 2.14521 0.00001 0.00811 0.00108 0.00919 2.15440 D32 -1.27372 0.00001 0.00632 -0.00111 0.00522 -1.26850 D33 -1.98971 0.00002 0.00841 0.00094 0.00935 -1.98036 D34 0.87454 0.00002 0.00663 -0.00125 0.00538 0.87992 D35 0.08138 -0.00001 0.00848 0.00085 0.00933 0.09070 D36 2.94563 -0.00001 0.00670 -0.00134 0.00536 2.95099 D37 1.02678 -0.00002 -0.00014 0.00005 -0.00009 1.02669 D38 -3.11688 -0.00000 -0.00010 -0.00012 -0.00022 -3.11709 D39 -1.08911 0.00000 -0.00006 -0.00007 -0.00013 -1.08924 D40 3.12687 0.00002 -0.00065 0.00007 -0.00058 3.12629 D41 -1.05450 0.00001 -0.00075 0.00010 -0.00065 -1.05515 D42 1.03506 -0.00000 -0.00070 0.00002 -0.00068 1.03438 D43 0.96274 0.00001 -0.00090 0.00017 -0.00073 0.96201 D44 3.06456 0.00000 -0.00100 0.00019 -0.00081 3.06375 D45 -1.12907 -0.00001 -0.00095 0.00012 -0.00083 -1.12990 D46 -1.07876 0.00001 -0.00111 0.00017 -0.00094 -1.07970 D47 1.02306 0.00001 -0.00122 0.00020 -0.00102 1.02204 D48 3.11261 -0.00000 -0.00117 0.00012 -0.00104 3.11157 D49 -0.74054 0.00001 -0.00043 0.00001 -0.00041 -0.74095 D50 1.43262 0.00001 -0.00016 -0.00016 -0.00032 1.43231 D51 -2.79552 0.00001 -0.00033 -0.00016 -0.00049 -2.79601 D52 0.96512 -0.00000 0.00001 0.00011 0.00012 0.96524 D53 3.07351 0.00001 -0.00014 0.00018 0.00004 3.07355 D54 -1.13123 -0.00000 0.00011 0.00002 0.00014 -1.13110 D55 3.04611 -0.00001 0.00001 -0.00002 -0.00001 3.04610 D56 -1.12869 -0.00000 -0.00014 0.00005 -0.00009 -1.12877 D57 0.94975 -0.00001 0.00012 -0.00011 0.00001 0.94976 D58 -1.11052 -0.00000 -0.00001 0.00013 0.00011 -1.11041 D59 0.99787 0.00001 -0.00016 0.00020 0.00004 0.99791 D60 3.07631 -0.00000 0.00009 0.00004 0.00013 3.07644 D61 -3.03078 0.00000 0.00092 -0.00023 0.00069 -3.03009 D62 1.14121 0.00001 0.00090 -0.00005 0.00085 1.14205 D63 -0.96854 -0.00001 0.00090 -0.00020 0.00070 -0.96784 D64 2.96972 -0.00003 -0.00033 -0.00148 -0.00181 2.96791 D65 -0.17443 -0.00000 -0.00059 -0.00086 -0.00144 -0.17587 D66 0.10721 -0.00002 0.00145 0.00072 0.00217 0.10938 D67 -3.03694 -0.00000 0.00120 0.00134 0.00253 -3.03441 D68 -1.00040 0.00000 0.00023 -0.00010 0.00013 -1.00027 D69 -3.12024 0.00000 0.00020 -0.00001 0.00019 -3.12005 D70 1.09080 0.00000 0.00018 -0.00004 0.00014 1.09094 D71 -3.00854 -0.00001 0.00060 -0.00009 0.00051 -3.00803 D72 1.15481 -0.00001 0.00057 -0.00001 0.00056 1.15537 D73 -0.91734 -0.00001 0.00055 -0.00004 0.00051 -0.91683 D74 1.15760 -0.00000 0.00028 -0.00005 0.00023 1.15784 D75 -0.96224 -0.00001 0.00026 0.00003 0.00029 -0.96195 D76 -3.03438 -0.00001 0.00023 0.00000 0.00024 -3.03415 D77 -1.27462 0.00000 -0.00082 0.00000 -0.00081 -1.27544 D78 1.83650 0.00001 -0.00098 0.00001 -0.00096 1.83554 D79 0.80897 -0.00000 -0.00090 -0.00011 -0.00100 0.80797 D80 -2.36309 0.00000 -0.00106 -0.00010 -0.00116 -2.36425 D81 2.92777 -0.00001 -0.00078 -0.00005 -0.00084 2.92693 D82 -0.24429 -0.00001 -0.00094 -0.00005 -0.00099 -0.24528 D83 -1.42372 -0.00000 0.00236 -0.00049 0.00187 -1.42185 D84 2.72760 0.00003 0.00231 -0.00048 0.00183 2.72943 D85 0.54265 0.00002 0.00199 -0.00034 0.00165 0.54430 D86 3.03585 0.00001 -0.00017 0.00004 -0.00013 3.03572 D87 0.95304 0.00001 -0.00028 0.00009 -0.00019 0.95285 D88 -1.13411 0.00001 -0.00034 0.00005 -0.00029 -1.13440 D89 0.95432 0.00000 -0.00001 0.00008 0.00006 0.95438 D90 -1.12849 0.00000 -0.00012 0.00012 0.00000 -1.12848 D91 3.06755 0.00001 -0.00018 0.00008 -0.00010 3.06745 D92 -1.14708 -0.00001 0.00018 -0.00005 0.00013 -1.14695 D93 3.05330 -0.00001 0.00007 -0.00000 0.00007 3.05337 D94 0.96615 -0.00001 0.00001 -0.00004 -0.00003 0.96612 D95 -2.87016 -0.00001 -0.00026 0.00016 -0.00010 -2.87025 D96 -0.74347 -0.00001 -0.00021 0.00010 -0.00011 -0.74359 D97 1.33654 0.00002 -0.00052 0.00031 -0.00021 1.33633 D98 2.42112 0.00003 0.00497 0.00461 0.00958 2.43071 D99 -1.82086 0.00003 0.00520 0.00482 0.01002 -1.81083 D100 0.29310 0.00003 0.00507 0.00467 0.00973 0.30283 D101 -0.71794 0.00001 0.00522 0.00400 0.00922 -0.70872 D102 1.32327 0.00001 0.00546 0.00421 0.00966 1.33293 D103 -2.84596 0.00001 0.00532 0.00405 0.00937 -2.83659 D104 3.09899 0.00002 -0.00016 0.00019 0.00003 3.09902 D105 -0.01150 0.00001 -0.00000 0.00018 0.00018 -0.01132 D106 -2.92438 0.00001 0.00247 0.00250 0.00497 -2.91941 D107 -0.85897 0.00000 0.00261 0.00250 0.00511 -0.85385 D108 1.26072 0.00001 0.00253 0.00246 0.00499 1.26571 Item Value Threshold Converged? Maximum Force 0.000112 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.040143 0.010000 NO RMS Displacement 0.005335 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545649 0.000000 3 O 1.445317 2.468787 0.000000 4 C 1.536758 2.567126 2.354142 0.000000 5 C 2.536973 1.535658 2.874724 3.905907 0.000000 6 N 2.457806 1.453117 3.731678 3.078247 2.463919 7 C 2.428964 2.916424 1.424006 3.693041 2.511002 8 C 2.541501 3.910101 2.996768 1.535905 5.078051 9 O 2.433895 3.087777 2.654109 1.420685 4.353554 10 C 2.908409 2.520328 2.421765 4.250383 1.534931 11 O 3.758443 2.384276 4.154620 4.930031 1.421638 12 C 3.569745 2.484584 4.805248 3.762278 3.503480 13 C 3.684321 4.303444 2.315259 4.626826 3.917649 14 O 2.913644 3.501279 2.345203 4.284807 2.922318 15 C 3.900827 5.089874 4.330949 2.535671 6.401137 16 O 2.895379 4.188351 3.644814 2.389105 5.238774 17 C 4.794326 3.818405 6.126843 4.953395 4.633007 18 O 3.934505 2.844002 4.975355 3.886932 3.922872 19 O 4.208362 4.604625 2.854653 4.929511 4.315019 20 O 4.485685 5.291154 3.157809 5.382007 4.872131 21 O 4.897404 6.228574 5.213207 3.744362 7.431928 22 H 1.095434 2.179564 2.077913 2.163369 2.864517 23 H 2.168813 1.093978 2.797235 2.708755 2.158990 24 H 2.148273 2.680546 3.296989 1.094514 4.172055 25 H 2.816655 2.156547 3.269569 4.283899 1.102343 26 H 2.850570 2.117090 4.132915 3.633455 2.703763 27 H 2.770371 4.267523 2.669295 2.164770 5.206879 28 H 2.431821 3.180981 2.097876 1.926454 4.173664 29 H 3.903469 3.477163 3.361543 5.305985 2.175661 30 H 3.287674 2.784634 2.694820 4.359908 2.155304 31 H 4.471059 3.229737 4.710439 5.756372 1.950696 32 H 3.449297 4.303422 2.678667 4.625069 3.869845 33 H 4.172127 5.124040 4.891730 2.730280 6.552206 34 H 4.234561 5.348175 4.417869 2.828690 6.645457 35 H 3.830003 5.157111 4.431761 3.202016 6.191216 36 H 5.409208 4.562804 6.757252 5.272042 5.552206 37 H 5.494430 4.309538 6.737456 5.827920 4.831216 38 H 4.788360 4.024755 6.178511 5.033617 4.762889 39 H 5.071123 5.564641 3.665845 5.689283 5.272801 40 H 5.723394 6.974645 6.092788 4.458607 8.249691 6 7 8 9 10 6 N 0.000000 7 C 4.225064 0.000000 8 C 4.324408 4.313002 0.000000 9 O 3.851397 3.991871 2.437245 0.000000 10 C 3.808995 1.529411 5.259189 4.412480 0.000000 11 O 2.864857 3.775274 6.255893 5.193862 2.444110 12 C 1.375894 5.398177 5.085460 4.255073 4.823024 13 C 5.680985 1.542904 5.009281 4.602453 2.587951 14 O 4.508789 1.394855 4.629578 4.943306 2.374604 15 C 5.350025 5.711229 1.525003 2.905454 6.599934 16 O 4.270556 4.719134 1.423622 3.649117 5.652488 17 C 2.443161 6.658687 6.079803 5.611598 6.082360 18 O 2.284441 5.657990 5.322735 3.958702 5.012379 19 O 6.053671 2.415329 5.497299 4.512289 2.911646 20 O 6.591816 2.418109 5.461018 5.480562 3.608539 21 O 6.456121 6.491664 2.358200 4.245304 7.567328 22 H 2.662341 2.735369 2.643651 3.357348 3.373030 23 H 2.049266 3.370419 4.207181 2.711520 2.818982 24 H 2.657495 4.524106 2.145775 2.030076 4.843893 25 H 2.670214 2.764647 5.241034 5.009833 2.157854 26 H 1.011396 4.459887 4.640597 4.623303 4.123085 27 H 4.961633 3.898971 1.102635 2.730628 5.073752 28 H 4.239019 3.361362 2.747839 0.973285 3.902715 29 H 4.623616 2.156840 6.234319 5.499157 1.096590 30 H 4.142451 2.156667 5.492535 4.169270 1.093446 31 H 3.701249 4.053814 7.006860 6.045159 2.644615 32 H 5.314270 1.918145 4.675140 5.260836 3.182631 33 H 5.107772 6.273190 2.156025 3.166281 6.975741 34 H 5.790179 5.821534 2.167150 2.634011 6.676814 35 H 5.214599 5.498197 1.919866 4.320941 6.536222 36 H 3.254908 7.443113 6.333229 5.828157 6.936725 37 H 3.045323 7.094106 7.034261 6.397572 6.308847 38 H 2.572531 6.670347 5.961629 5.929800 6.243032 39 H 7.010269 3.246420 6.095818 5.205286 3.837030 40 H 7.108775 7.405431 3.202281 4.837686 8.432522 11 12 13 14 15 11 O 0.000000 12 C 3.433032 0.000000 13 C 5.018124 6.775108 0.000000 14 O 4.243493 5.830260 2.383235 0.000000 15 C 7.463358 5.814722 6.255618 6.130604 0.000000 16 O 6.446077 5.143970 5.622710 4.630041 2.410026 17 C 4.428045 1.522753 8.108127 6.874638 6.717090 18 O 3.707381 1.221381 6.875637 6.344928 5.872683 19 O 5.167859 6.953537 1.341500 3.575644 6.557589 20 O 6.034379 7.766726 1.211651 2.661601 6.696008 21 O 8.595617 7.024377 6.917632 6.696272 1.433321 22 H 4.159487 3.927067 4.056207 2.658646 4.107929 23 H 2.572115 2.510140 4.523133 4.261315 5.171978 24 H 4.999479 3.061836 5.603433 5.021187 2.770208 25 H 2.080028 3.876401 4.241711 2.609894 6.652950 26 H 3.170096 2.054373 5.983570 4.427549 5.753982 27 H 6.479015 5.850177 4.306327 4.231618 2.144326 28 H 5.096018 4.814895 3.747492 4.442115 3.421326 29 H 2.754280 5.639270 2.882663 2.589855 7.618481 30 H 2.653643 4.923200 2.779361 3.314373 6.682289 31 H 0.969992 4.312913 5.199031 4.361453 8.282555 32 H 5.201583 6.638504 2.311324 0.975990 6.132180 33 H 7.482798 5.356777 6.993842 6.685319 1.100523 34 H 7.649924 6.169491 6.168965 6.450690 1.096303 35 H 7.415374 6.030432 6.257910 5.344837 2.394449 36 H 5.362237 2.140238 8.840666 7.735084 6.729932 37 H 4.316089 2.144513 8.546559 7.307946 7.737214 38 H 4.762223 2.203139 8.170307 6.669491 6.675366 39 H 6.112450 7.908703 1.874556 4.250946 7.068094 40 H 9.356444 7.540223 7.819886 7.648279 1.965883 16 17 18 19 20 16 O 0.000000 17 C 5.854307 0.000000 18 O 5.678395 2.406115 0.000000 19 O 6.354317 8.389605 6.819655 0.000000 20 O 5.945593 9.034686 7.955693 2.256346 0.000000 21 O 2.696910 7.802764 7.203394 7.366022 7.129281 22 H 2.440043 4.891059 4.560583 4.850381 4.634243 23 H 4.772714 4.011181 2.360101 4.502233 5.627226 24 H 2.602746 4.100708 3.247380 5.885344 6.394957 25 H 5.113540 4.740646 4.564361 4.916302 4.990122 26 H 4.276984 2.538978 3.161691 6.540103 6.774513 27 H 2.081480 6.945253 6.046892 4.839509 4.611559 28 H 3.985928 6.238743 4.540390 3.581012 4.635374 29 H 6.526763 6.787435 5.886873 3.266860 3.703557 30 H 6.117016 6.300538 4.841095 2.567963 3.943616 31 H 7.131793 5.159534 4.638263 5.398521 6.131402 32 H 4.678261 7.685456 7.130732 3.636640 2.146740 33 H 2.699394 6.102006 5.411466 7.265259 7.534048 34 H 3.360453 7.213016 6.019418 6.260700 6.660176 35 H 0.973382 6.657175 6.544480 7.007798 6.447254 36 H 6.164461 1.092569 2.623376 9.050924 9.781739 37 H 6.829542 1.095895 2.832773 8.783138 9.506278 38 H 5.484933 1.095017 3.297571 8.619383 8.990546 39 H 6.991102 9.351126 7.745361 0.976706 2.305554 40 H 3.513813 8.241068 7.657990 8.196581 8.049791 21 22 23 24 25 21 O 0.000000 22 H 4.858175 0.000000 23 H 6.447484 3.070111 0.000000 24 H 4.014090 2.589665 2.797033 0.000000 25 H 7.536199 2.705006 3.057306 4.509912 0.000000 26 H 6.703429 2.653296 2.950929 3.231726 2.482554 27 H 2.629392 2.890213 4.562195 3.056784 5.373654 28 H 4.610234 3.394523 2.833712 2.797866 4.864576 29 H 8.516911 4.195295 3.821749 5.890453 2.478138 30 H 7.759573 4.013999 2.640766 4.958182 3.058062 31 H 9.358834 4.755712 3.495192 5.886517 2.292512 32 H 6.520751 3.135867 5.015721 5.460976 3.570639 33 H 2.094662 4.372644 5.168303 2.511289 6.806835 34 H 2.102972 4.670258 5.228041 3.204434 7.049743 35 H 2.139581 3.363305 5.709133 3.398726 6.032899 36 H 7.820836 5.567261 4.599292 4.295162 5.736002 37 H 8.848848 5.615131 4.451332 5.055185 4.942029 38 H 7.610872 4.636864 4.476562 4.202174 4.624183 39 H 7.770805 5.667463 5.447844 6.688964 5.827857 40 H 0.968105 5.722594 7.122067 4.582737 8.384394 26 27 28 29 30 26 H 0.000000 27 H 5.265660 0.000000 28 H 4.969351 2.653215 0.000000 29 H 4.791830 5.980697 4.947755 0.000000 30 H 4.671361 5.306007 3.604015 1.777199 0.000000 31 H 3.828318 7.147041 5.858924 2.547421 2.965830 32 H 5.228202 4.088754 4.692082 3.350181 4.004694 33 H 5.520238 3.055985 3.909485 8.021479 7.046546 34 H 6.335167 2.451969 3.065643 7.714155 6.591306 35 H 5.186652 2.393983 4.649841 7.387415 6.995984 36 H 3.469337 7.283891 6.569806 7.711323 7.060923 37 H 3.085485 7.839480 6.948195 6.889004 6.503369 38 H 2.254592 6.833228 6.535827 6.900876 6.633595 39 H 7.485751 5.321946 4.240558 4.059852 3.499787 40 H 7.382702 3.550307 5.288061 9.407407 8.572874 31 32 33 34 35 31 H 0.000000 32 H 5.314727 0.000000 33 H 8.352807 6.811453 0.000000 34 H 8.482062 6.438923 1.785211 0.000000 35 H 8.088887 5.253497 2.752637 3.412205 0.000000 36 H 6.141280 8.502262 5.973905 7.196651 6.886359 37 H 4.925928 8.182228 7.156162 8.187356 7.662724 38 H 5.411788 7.437676 6.082826 7.315379 6.240215 39 H 6.292766 4.128263 7.857033 6.696446 7.560544 40 H 10.154521 7.487083 2.279071 2.432811 2.913822 36 37 38 39 40 36 H 0.000000 37 H 1.766267 0.000000 38 H 1.784052 1.778806 0.000000 39 H 9.994289 9.756667 9.573128 0.000000 40 H 8.138315 9.310004 8.075073 8.582955 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125752 0.144014 -0.298668 2 6 0 0.549588 -1.302752 0.042303 3 8 0 -1.225778 0.410034 0.138987 4 6 0 0.972976 1.199481 0.429223 5 6 0 -0.501732 -2.309676 -0.446652 6 7 0 1.852816 -1.588912 -0.533248 7 6 0 -2.220617 -0.481562 -0.354109 8 6 0 0.800975 2.592006 -0.195514 9 8 0 0.664408 1.222296 1.815806 10 6 0 -1.894834 -1.916261 0.063746 11 8 0 -0.116111 -3.592179 0.030358 12 6 0 2.924761 -2.010081 0.219502 13 6 0 -3.515987 0.091686 0.257411 14 8 0 -2.335921 -0.440544 -1.743585 15 6 0 1.622759 3.648164 0.535809 16 8 0 1.226349 2.510844 -1.551674 17 6 0 4.125867 -2.482915 -0.588303 18 8 0 2.923805 -2.006616 1.440878 19 8 0 -3.632398 -0.134184 1.574625 20 8 0 -4.322556 0.713028 -0.399460 21 8 0 1.481605 4.849535 -0.233080 22 1 0 0.188771 0.309097 -1.379757 23 1 0 0.664866 -1.399971 1.125838 24 1 0 2.026085 0.914337 0.341966 25 1 0 -0.512752 -2.297878 -1.548877 26 1 0 1.899826 -1.712753 -1.535933 27 1 0 -0.261374 2.882854 -0.144247 28 1 0 -0.305134 1.156445 1.869989 29 1 0 -2.656146 -2.593930 -0.340827 30 1 0 -1.908789 -1.990835 1.154557 31 1 0 -0.717491 -4.246399 -0.358515 32 1 0 -2.893692 0.331795 -1.955577 33 1 0 2.675346 3.329146 0.573771 34 1 0 1.256924 3.776151 1.561315 35 1 0 1.343261 3.435402 -1.832735 36 1 0 5.036854 -2.115415 -0.110022 37 1 0 4.158449 -3.578113 -0.566771 38 1 0 4.108462 -2.155129 -1.632964 39 1 0 -4.458170 0.299356 1.864621 40 1 0 2.140739 5.487889 0.075585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2905375 0.2691484 0.1638770 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1944.0659986257 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34995511 A.U. after 10 cycles Convg = 0.5805D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000107482 RMS 0.000020183 Step number 38 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.26D+00 RLast= 3.21D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00072 0.00131 0.00220 0.00265 0.00316 Eigenvalues --- 0.00474 0.00522 0.00563 0.00584 0.00864 Eigenvalues --- 0.01143 0.01190 0.01337 0.01433 0.01774 Eigenvalues --- 0.02602 0.02731 0.02747 0.02972 0.03394 Eigenvalues --- 0.04150 0.04299 0.04339 0.04464 0.04707 Eigenvalues --- 0.04748 0.04945 0.05142 0.05237 0.05390 Eigenvalues --- 0.05809 0.05840 0.05901 0.06189 0.06345 Eigenvalues --- 0.06970 0.07388 0.07398 0.07661 0.07750 Eigenvalues --- 0.07945 0.08035 0.08497 0.09187 0.11174 Eigenvalues --- 0.11444 0.12124 0.13484 0.14725 0.15402 Eigenvalues --- 0.15520 0.15775 0.15928 0.15994 0.16015 Eigenvalues --- 0.16075 0.16166 0.16209 0.16528 0.16928 Eigenvalues --- 0.17371 0.17810 0.18157 0.19080 0.19578 Eigenvalues --- 0.20122 0.20564 0.21290 0.22626 0.23560 Eigenvalues --- 0.24321 0.24849 0.25204 0.25798 0.26522 Eigenvalues --- 0.26920 0.27560 0.28453 0.29440 0.30208 Eigenvalues --- 0.32567 0.34116 0.34319 0.34355 0.34401 Eigenvalues --- 0.34471 0.34533 0.34544 0.34570 0.34579 Eigenvalues --- 0.34658 0.34686 0.34823 0.36000 0.37301 Eigenvalues --- 0.38041 0.39164 0.41423 0.41491 0.41830 Eigenvalues --- 0.42080 0.44534 0.45411 0.51300 0.51338 Eigenvalues --- 0.51405 0.51531 0.52118 0.61328 0.64375 Eigenvalues --- 0.71961 0.83023 0.94057 1.007541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.446 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.15006 -0.73925 -1.54874 0.84164 0.29583 DIIS coeff's: 0.23932 -0.55379 0.53500 -0.34042 0.21070 DIIS coeff's: -0.07099 -0.02164 -0.08171 0.04102 -0.07485 DIIS coeff's: 0.11483 0.08465 -0.08164 Cosine: 0.588 > 0.500 Length: 2.756 GDIIS step was calculated using 18 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00448634 RMS(Int)= 0.00002855 Iteration 2 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92085 -0.00004 -0.00016 -0.00001 -0.00017 2.92069 R2 2.73125 0.00002 -0.00007 0.00002 -0.00005 2.73120 R3 2.90405 0.00005 0.00007 0.00003 0.00009 2.90415 R4 2.07007 -0.00002 -0.00000 -0.00000 -0.00001 2.07006 R5 2.90197 -0.00002 -0.00002 0.00004 0.00002 2.90199 R6 2.74599 0.00000 -0.00006 0.00007 0.00001 2.74600 R7 2.06732 -0.00002 -0.00003 0.00001 -0.00002 2.06730 R8 2.69098 -0.00004 -0.00050 0.00000 -0.00050 2.69049 R9 2.90244 -0.00001 -0.00004 0.00005 0.00001 2.90245 R10 2.68471 0.00004 -0.00005 0.00006 0.00001 2.68471 R11 2.06833 0.00001 0.00005 -0.00003 0.00002 2.06836 R12 2.90060 -0.00006 -0.00013 0.00001 -0.00012 2.90048 R13 2.68651 0.00001 -0.00002 0.00002 0.00000 2.68651 R14 2.08313 0.00001 -0.00001 0.00000 -0.00000 2.08312 R15 2.60006 -0.00003 0.00019 0.00006 0.00025 2.60031 R16 1.91126 -0.00001 0.00003 0.00003 0.00005 1.91131 R17 2.89017 0.00005 0.00038 -0.00004 0.00034 2.89050 R18 2.91567 0.00006 0.00007 0.00004 0.00011 2.91578 R19 2.63589 0.00011 0.00048 0.00001 0.00050 2.63639 R20 2.88184 -0.00002 0.00001 0.00003 0.00003 2.88187 R21 2.69026 0.00001 0.00002 -0.00002 -0.00000 2.69026 R22 2.08368 -0.00001 -0.00002 0.00001 -0.00001 2.08367 R23 1.83924 -0.00001 0.00002 -0.00002 -0.00000 1.83924 R24 2.07226 0.00001 0.00003 -0.00000 0.00003 2.07228 R25 2.06631 0.00001 0.00005 -0.00001 0.00005 2.06636 R26 1.83302 0.00000 0.00001 -0.00000 0.00001 1.83303 R27 2.87759 -0.00004 -0.00007 -0.00001 -0.00008 2.87751 R28 2.30808 0.00002 -0.00009 0.00001 -0.00008 2.30799 R29 2.53507 -0.00010 -0.00013 -0.00002 -0.00015 2.53492 R30 2.28969 -0.00000 0.00008 -0.00001 0.00007 2.28976 R31 1.84435 -0.00001 -0.00003 0.00001 -0.00002 1.84433 R32 2.70858 0.00000 0.00013 0.00001 0.00015 2.70873 R33 2.07969 -0.00000 -0.00005 -0.00000 -0.00005 2.07963 R34 2.07171 -0.00000 -0.00001 -0.00001 -0.00002 2.07169 R35 1.83942 0.00000 0.00004 0.00001 0.00005 1.83947 R36 2.06466 -0.00000 -0.00007 -0.00004 -0.00010 2.06455 R37 2.07094 0.00001 0.00007 0.00003 0.00010 2.07104 R38 2.06928 0.00000 0.00001 0.00001 0.00003 2.06931 R39 1.84571 -0.00002 -0.00005 0.00001 -0.00005 1.84566 R40 1.82945 0.00000 -0.00001 -0.00001 -0.00001 1.82944 A1 1.94110 0.00001 0.00008 -0.00010 -0.00003 1.94108 A2 1.96840 -0.00007 -0.00022 0.00011 -0.00011 1.96829 A3 1.92090 0.00002 0.00015 -0.00006 0.00009 1.92099 A4 1.81903 0.00004 0.00012 0.00005 0.00017 1.81920 A5 1.90170 -0.00002 -0.00013 0.00003 -0.00010 1.90161 A6 1.90946 0.00002 -0.00000 -0.00002 -0.00003 1.90944 A7 1.93455 -0.00001 -0.00008 -0.00009 -0.00016 1.93438 A8 1.92078 0.00004 0.00001 0.00002 0.00004 1.92081 A9 1.90770 0.00001 0.00028 -0.00009 0.00018 1.90789 A10 1.93773 -0.00003 0.00032 -0.00004 0.00028 1.93800 A11 1.90629 0.00001 -0.00018 0.00006 -0.00012 1.90616 A12 1.85490 -0.00002 -0.00036 0.00015 -0.00021 1.85469 A13 2.01883 -0.00001 0.00007 -0.00008 -0.00001 2.01881 A14 1.94797 -0.00000 0.00001 0.00001 0.00002 1.94799 A15 1.93218 0.00001 -0.00004 0.00008 0.00004 1.93223 A16 1.88995 -0.00001 -0.00007 -0.00009 -0.00016 1.88978 A17 1.93704 -0.00001 0.00013 -0.00004 0.00009 1.93713 A18 1.88759 0.00001 -0.00012 0.00008 -0.00004 1.88755 A19 1.86604 -0.00001 0.00009 -0.00005 0.00004 1.86608 A20 1.92561 0.00001 -0.00028 0.00005 -0.00023 1.92538 A21 1.87443 0.00002 -0.00001 0.00010 0.00009 1.87452 A22 1.89462 -0.00002 0.00008 -0.00002 0.00006 1.89468 A23 1.94533 -0.00003 0.00003 0.00001 0.00004 1.94537 A24 1.89723 0.00002 0.00014 -0.00007 0.00006 1.89730 A25 1.92609 0.00000 0.00003 -0.00006 -0.00003 1.92606 A26 2.14398 -0.00004 -0.00037 -0.00002 -0.00035 2.14363 A27 2.04707 0.00001 -0.00035 0.00004 -0.00026 2.04680 A28 2.05861 0.00003 -0.00025 -0.00009 -0.00029 2.05832 A29 1.92189 -0.00001 0.00014 -0.00002 0.00012 1.92201 A30 1.78920 0.00002 0.00114 0.00009 0.00123 1.79043 A31 1.96522 -0.00000 -0.00056 -0.00004 -0.00060 1.96462 A32 2.00323 0.00001 -0.00065 -0.00002 -0.00067 2.00256 A33 1.89373 -0.00000 0.00022 0.00006 0.00029 1.89402 A34 1.89071 -0.00002 -0.00031 -0.00008 -0.00039 1.89032 A35 1.95250 -0.00001 -0.00001 0.00002 0.00001 1.95251 A36 1.87793 0.00003 -0.00005 0.00009 0.00004 1.87797 A37 1.90512 -0.00003 -0.00003 -0.00009 -0.00012 1.90500 A38 1.91272 -0.00002 -0.00005 -0.00003 -0.00007 1.91265 A39 1.89042 0.00003 0.00012 0.00004 0.00016 1.89058 A40 1.92539 -0.00000 0.00001 -0.00003 -0.00002 1.92537 A41 1.84378 0.00002 0.00009 0.00001 0.00010 1.84389 A42 1.92082 0.00001 0.00001 -0.00000 0.00001 1.92082 A43 1.92733 -0.00000 0.00015 0.00003 0.00018 1.92751 A44 1.90268 -0.00001 -0.00003 -0.00005 -0.00008 1.90259 A45 1.90819 0.00000 -0.00004 -0.00001 -0.00005 1.90814 A46 1.91114 0.00000 0.00005 0.00002 0.00007 1.91122 A47 1.89340 -0.00001 -0.00014 0.00001 -0.00013 1.89328 A48 1.88153 0.00001 0.00005 0.00002 0.00007 1.88161 A49 2.00352 0.00001 -0.00024 -0.00006 -0.00030 2.00322 A50 2.14792 -0.00001 0.00003 -0.00002 0.00002 2.14794 A51 2.13174 0.00000 0.00021 0.00007 0.00028 2.13202 A52 1.98173 -0.00002 0.00061 -0.00008 0.00052 1.98226 A53 2.13476 0.00003 -0.00045 0.00012 -0.00033 2.13442 A54 2.16626 -0.00001 -0.00011 -0.00004 -0.00015 2.16611 A55 1.86177 -0.00001 -0.00003 -0.00009 -0.00012 1.86165 A56 1.84436 0.00002 0.00012 0.00007 0.00019 1.84455 A57 1.90836 -0.00002 0.00002 -0.00004 -0.00002 1.90834 A58 1.92796 -0.00001 0.00003 0.00002 0.00005 1.92801 A59 1.93442 -0.00000 -0.00001 -0.00001 -0.00002 1.93440 A60 1.95097 0.00000 -0.00013 -0.00004 -0.00017 1.95080 A61 1.89731 0.00001 -0.00002 0.00000 -0.00002 1.89729 A62 1.83051 0.00002 -0.00017 0.00000 -0.00017 1.83034 A63 1.89759 0.00001 0.00000 0.00004 0.00004 1.89763 A64 1.90006 -0.00001 0.00018 0.00008 0.00027 1.90032 A65 1.98298 -0.00001 -0.00037 -0.00018 -0.00055 1.98242 A66 1.87838 0.00000 0.00016 0.00012 0.00028 1.87866 A67 1.90730 0.00000 0.00017 0.00007 0.00024 1.90755 A68 1.89481 0.00000 -0.00012 -0.00011 -0.00024 1.89457 A69 1.86520 -0.00002 -0.00018 0.00000 -0.00017 1.86503 A70 1.89082 0.00000 -0.00008 0.00003 -0.00005 1.89077 D1 0.88485 0.00001 0.00037 0.00026 0.00063 0.88548 D2 3.03513 -0.00000 0.00073 0.00016 0.00090 3.03603 D3 -1.21720 0.00000 0.00047 0.00031 0.00077 -1.21642 D4 2.92117 0.00003 0.00043 0.00033 0.00076 2.92193 D5 -1.21173 0.00001 0.00079 0.00023 0.00103 -1.21070 D6 0.81913 0.00001 0.00053 0.00037 0.00090 0.82003 D7 -1.22438 0.00002 0.00038 0.00033 0.00071 -1.22367 D8 0.92590 0.00000 0.00075 0.00023 0.00098 0.92688 D9 2.95676 0.00001 0.00048 0.00038 0.00086 2.95762 D10 -0.97014 -0.00002 0.00018 -0.00038 -0.00020 -0.97033 D11 -3.09588 0.00003 0.00033 -0.00048 -0.00016 -3.09604 D12 1.15033 -0.00000 0.00033 -0.00050 -0.00017 1.15016 D13 2.87311 -0.00000 -0.00036 0.00009 -0.00027 2.87284 D14 -1.24306 -0.00000 -0.00021 0.00011 -0.00011 -1.24316 D15 0.79732 -0.00001 -0.00016 0.00004 -0.00013 0.79720 D16 -1.30249 0.00000 -0.00031 0.00006 -0.00025 -1.30274 D17 0.86453 0.00000 -0.00016 0.00008 -0.00009 0.86444 D18 2.90491 -0.00001 -0.00012 0.00001 -0.00011 2.90480 D19 0.72908 0.00001 -0.00040 0.00011 -0.00029 0.72879 D20 2.89610 0.00001 -0.00025 0.00013 -0.00012 2.89597 D21 -1.34671 -0.00000 -0.00020 0.00006 -0.00014 -1.34685 D22 -0.90830 -0.00001 -0.00054 -0.00006 -0.00060 -0.90890 D23 -3.03172 0.00001 -0.00040 -0.00016 -0.00057 -3.03229 D24 1.16893 0.00001 -0.00049 -0.00013 -0.00062 1.16832 D25 -3.04878 -0.00004 -0.00073 0.00001 -0.00072 -3.04950 D26 1.11098 -0.00002 -0.00059 -0.00010 -0.00069 1.11029 D27 -0.97154 -0.00002 -0.00067 -0.00007 -0.00074 -0.97229 D28 1.19458 -0.00000 -0.00037 -0.00019 -0.00056 1.19402 D29 -0.92884 0.00002 -0.00023 -0.00030 -0.00052 -0.92936 D30 -3.01137 0.00002 -0.00031 -0.00027 -0.00058 -3.01194 D31 2.15440 -0.00000 0.00576 0.00005 0.00581 2.16021 D32 -1.26850 0.00001 0.00233 -0.00024 0.00209 -1.26641 D33 -1.98036 -0.00000 0.00589 -0.00008 0.00582 -1.97455 D34 0.87992 0.00001 0.00246 -0.00037 0.00209 0.88201 D35 0.09070 -0.00002 0.00563 0.00006 0.00569 0.09640 D36 2.95099 -0.00001 0.00220 -0.00023 0.00197 2.95296 D37 1.02669 -0.00002 -0.00053 0.00022 -0.00031 1.02638 D38 -3.11709 0.00000 -0.00056 0.00023 -0.00033 -3.11743 D39 -1.08924 -0.00001 -0.00053 0.00018 -0.00036 -1.08960 D40 3.12629 0.00002 -0.00030 0.00045 0.00015 3.12644 D41 -1.05515 0.00001 -0.00040 0.00049 0.00009 -1.05506 D42 1.03438 0.00000 -0.00043 0.00046 0.00003 1.03441 D43 0.96201 0.00000 -0.00035 0.00036 0.00001 0.96202 D44 3.06375 -0.00001 -0.00045 0.00040 -0.00005 3.06370 D45 -1.12990 -0.00001 -0.00048 0.00037 -0.00011 -1.13001 D46 -1.07970 0.00001 -0.00046 0.00040 -0.00007 -1.07977 D47 1.02204 0.00000 -0.00056 0.00044 -0.00013 1.02191 D48 3.11157 0.00000 -0.00059 0.00040 -0.00019 3.11138 D49 -0.74095 0.00001 0.00001 0.00005 0.00006 -0.74089 D50 1.43231 0.00001 0.00009 0.00009 0.00018 1.43249 D51 -2.79601 0.00001 0.00006 0.00014 0.00021 -2.79580 D52 0.96524 -0.00001 0.00021 -0.00010 0.00012 0.96535 D53 3.07355 0.00000 0.00026 -0.00009 0.00018 3.07373 D54 -1.13110 -0.00001 0.00016 -0.00009 0.00008 -1.13102 D55 3.04610 0.00000 0.00004 0.00007 0.00011 3.04620 D56 -1.12877 0.00001 0.00009 0.00008 0.00017 -1.12861 D57 0.94976 -0.00000 -0.00001 0.00008 0.00007 0.94983 D58 -1.11041 -0.00000 0.00019 -0.00005 0.00014 -1.11027 D59 0.99791 0.00001 0.00024 -0.00005 0.00020 0.99810 D60 3.07644 -0.00001 0.00014 -0.00005 0.00010 3.07654 D61 -3.03009 0.00000 0.00001 -0.00003 -0.00003 -3.03012 D62 1.14205 0.00000 0.00034 -0.00016 0.00017 1.14223 D63 -0.96784 -0.00001 0.00012 -0.00003 0.00009 -0.96775 D64 2.96791 -0.00002 -0.00192 -0.00063 -0.00256 2.96536 D65 -0.17587 -0.00001 -0.00199 -0.00042 -0.00241 -0.17829 D66 0.10938 -0.00003 0.00155 -0.00036 0.00119 0.11057 D67 -3.03441 -0.00002 0.00148 -0.00015 0.00133 -3.03308 D68 -1.00027 0.00001 0.00016 0.00005 0.00021 -1.00006 D69 -3.12005 0.00001 -0.00001 0.00002 0.00002 -3.12003 D70 1.09094 0.00001 0.00016 -0.00000 0.00016 1.09109 D71 -3.00803 -0.00002 -0.00097 -0.00004 -0.00101 -3.00905 D72 1.15537 -0.00002 -0.00114 -0.00006 -0.00121 1.15416 D73 -0.91683 -0.00002 -0.00098 -0.00009 -0.00107 -0.91790 D74 1.15784 -0.00000 -0.00030 0.00003 -0.00027 1.15756 D75 -0.96195 -0.00001 -0.00047 0.00000 -0.00047 -0.96241 D76 -3.03415 -0.00000 -0.00031 -0.00002 -0.00033 -3.03447 D77 -1.27544 -0.00001 0.00125 -0.00001 0.00124 -1.27420 D78 1.83554 0.00000 0.00277 0.00000 0.00277 1.83831 D79 0.80797 0.00000 0.00183 0.00001 0.00185 0.80981 D80 -2.36425 0.00001 0.00335 0.00002 0.00338 -2.36087 D81 2.92693 -0.00001 0.00146 0.00002 0.00148 2.92841 D82 -0.24528 0.00000 0.00298 0.00003 0.00301 -0.24227 D83 -1.42185 -0.00001 -0.00797 0.00017 -0.00780 -1.42964 D84 2.72943 0.00001 -0.00793 0.00018 -0.00775 2.72167 D85 0.54430 0.00001 -0.00707 0.00022 -0.00686 0.53744 D86 3.03572 0.00001 -0.00049 0.00008 -0.00041 3.03531 D87 0.95285 0.00001 -0.00056 0.00008 -0.00048 0.95237 D88 -1.13440 0.00002 -0.00056 0.00009 -0.00048 -1.13487 D89 0.95438 -0.00001 -0.00039 -0.00003 -0.00042 0.95396 D90 -1.12848 -0.00001 -0.00045 -0.00003 -0.00049 -1.12897 D91 3.06745 0.00000 -0.00046 -0.00002 -0.00048 3.06697 D92 -1.14695 -0.00002 -0.00045 0.00000 -0.00045 -1.14741 D93 3.05337 -0.00001 -0.00052 -0.00000 -0.00052 3.05285 D94 0.96612 -0.00000 -0.00052 0.00001 -0.00052 0.96560 D95 -2.87025 -0.00000 0.00043 0.00007 0.00050 -2.86975 D96 -0.74359 -0.00000 0.00036 0.00013 0.00050 -0.74309 D97 1.33633 0.00002 0.00049 0.00014 0.00063 1.33697 D98 2.43071 0.00002 0.00737 0.00368 0.01105 2.44176 D99 -1.81083 0.00003 0.00767 0.00388 0.01156 -1.79928 D100 0.30283 0.00002 0.00740 0.00368 0.01108 0.31391 D101 -0.70872 0.00002 0.00744 0.00347 0.01091 -0.69780 D102 1.33293 0.00002 0.00774 0.00367 0.01142 1.34434 D103 -2.83659 0.00002 0.00747 0.00347 0.01094 -2.82565 D104 3.09902 0.00002 0.00179 0.00019 0.00198 3.10100 D105 -0.01132 0.00001 0.00024 0.00017 0.00042 -0.01090 D106 -2.91941 -0.00000 0.00493 0.00069 0.00562 -2.91379 D107 -0.85385 -0.00001 0.00502 0.00068 0.00569 -0.84816 D108 1.26571 -0.00001 0.00489 0.00064 0.00554 1.27125 Item Value Threshold Converged? Maximum Force 0.000107 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.035393 0.010000 NO RMS Displacement 0.004486 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545561 0.000000 3 O 1.445291 2.468670 0.000000 4 C 1.536808 2.567002 2.354318 0.000000 5 C 2.536764 1.535668 2.874739 3.905831 0.000000 6 N 2.457767 1.453123 3.731652 3.077526 2.464167 7 C 2.428710 2.916269 1.423743 3.692934 2.511101 8 C 2.541560 3.909969 2.997152 1.535909 5.077882 9 O 2.433977 3.087762 2.654350 1.420689 4.353911 10 C 2.908209 2.520083 2.421804 4.250452 1.534869 11 O 3.758363 2.384365 4.154775 4.930159 1.421639 12 C 3.571930 2.484467 4.806465 3.766039 3.501115 13 C 3.685066 4.303649 2.316251 4.628183 3.917509 14 O 2.913096 3.501340 2.344729 4.284164 2.922702 15 C 3.900909 5.089736 4.331405 2.535698 6.401045 16 O 2.895419 4.188147 3.645114 2.389143 5.238241 17 C 4.796035 3.817971 6.127770 4.956712 4.630213 18 O 3.937843 2.843916 4.977312 3.893529 3.919443 19 O 4.209258 4.605323 2.855563 4.930900 4.315812 20 O 4.487408 5.291628 3.159894 5.385086 4.871237 21 O 4.897689 6.228568 5.214067 3.744548 7.431941 22 H 1.095431 2.179547 2.077818 2.163392 2.864000 23 H 2.168860 1.093966 2.796899 2.709103 2.158897 24 H 2.148204 2.680211 3.297044 1.094527 4.171647 25 H 2.816181 2.156601 3.269349 4.283427 1.102342 26 H 2.849470 2.116954 4.132347 3.631208 2.704652 27 H 2.770325 4.267378 2.669646 2.164679 5.206794 28 H 2.431971 3.181045 2.098219 1.926526 4.174225 29 H 3.903276 3.477079 3.361494 5.306029 2.175745 30 H 3.287628 2.784245 2.695088 4.360237 2.155207 31 H 4.470935 3.229840 4.710612 5.756464 1.950748 32 H 3.453580 4.306401 2.681633 4.629906 3.870825 33 H 4.171999 5.123581 4.891888 2.730071 6.551740 34 H 4.234880 5.348428 4.418480 2.828980 6.645887 35 H 3.830117 5.156926 4.432267 3.201933 6.190814 36 H 5.417281 4.564868 6.763579 5.283390 5.550230 37 H 5.490752 4.304538 6.732894 5.829188 4.820660 38 H 4.788131 4.025605 6.178724 5.030412 4.765902 39 H 5.072926 5.565728 3.667721 5.692362 5.273123 40 H 5.722821 6.973452 6.093914 4.458069 8.248700 6 7 8 9 10 6 N 0.000000 7 C 4.225274 0.000000 8 C 4.323769 4.313046 0.000000 9 O 3.850534 3.991942 2.437328 0.000000 10 C 3.808998 1.529589 5.259359 4.412953 0.000000 11 O 2.864858 3.775424 6.255875 5.194573 2.444089 12 C 1.376025 5.397940 5.089777 4.257871 4.820879 13 C 5.681460 1.542965 5.011177 4.604023 2.587596 14 O 4.509414 1.395118 4.628690 4.942980 2.375204 15 C 5.349059 5.711372 1.525021 2.905590 6.600253 16 O 4.270116 4.719065 1.423622 3.649194 5.652326 17 C 2.443001 6.658132 6.083999 5.614110 6.079822 18 O 2.284532 5.657470 5.330097 3.964495 5.009065 19 O 6.054416 2.415730 5.498971 4.513982 2.912334 20 O 6.592680 2.417978 5.465265 5.483956 3.607211 21 O 6.455281 6.492229 2.358444 4.245687 7.567950 22 H 2.662793 2.734998 2.643586 3.357385 3.372573 23 H 2.049107 3.369819 4.207494 2.711865 2.818328 24 H 2.656279 4.523843 2.145758 2.030121 4.843657 25 H 2.670906 2.764699 5.240331 5.009809 2.157847 26 H 1.011423 4.460162 4.638049 4.621430 4.123681 27 H 4.961135 3.899042 1.102631 2.730670 5.074033 28 H 4.238441 3.361587 2.748085 0.973283 3.903416 29 H 4.623932 2.156971 6.234407 5.499618 1.096604 30 H 4.142023 2.156896 5.493098 4.170053 1.093471 31 H 3.701408 4.054068 7.006776 6.045913 2.644746 32 H 5.318563 1.918287 4.680799 5.264707 3.181756 33 H 5.106406 6.273032 2.156005 3.165994 6.975631 34 H 5.789535 5.821882 2.167193 2.634498 6.677577 35 H 5.214061 5.498426 1.919764 4.320873 6.536302 36 H 3.257644 7.446552 6.348134 5.836066 6.935204 37 H 3.040606 7.086001 7.035215 6.400874 6.299148 38 H 2.573288 6.672292 5.957998 5.926066 6.245488 39 H 7.011432 3.246638 6.099537 5.209054 3.836933 40 H 7.105682 7.406217 3.201924 4.838564 8.433035 11 12 13 14 15 11 O 0.000000 12 C 3.428430 0.000000 13 C 5.017877 6.775297 0.000000 14 O 4.243938 5.830498 2.383160 0.000000 15 C 7.463463 5.819516 6.257812 6.129784 0.000000 16 O 6.445549 5.148593 5.624283 4.628957 2.409978 17 C 4.422891 1.522711 8.107999 6.874461 6.722001 18 O 3.700720 1.221338 6.875641 6.344918 5.881436 19 O 5.168792 6.953777 1.341422 3.576005 6.559593 20 O 6.033039 7.767688 1.211690 2.660575 6.700900 21 O 8.595734 7.029279 6.920470 6.695660 1.433399 22 H 4.159022 3.929811 4.056734 2.657708 4.107885 23 H 2.572338 2.509864 4.522894 4.261073 5.172416 24 H 4.999225 3.066437 5.604535 5.020443 2.770237 25 H 2.080008 3.874708 4.241424 2.610172 6.652276 26 H 3.171183 2.054339 5.984014 4.428163 5.750981 27 H 6.479112 5.853833 4.308422 4.230664 2.144456 28 H 5.096915 4.816921 3.749216 4.442006 3.421614 29 H 2.754347 5.636666 2.881590 2.590632 7.618730 30 H 2.653589 4.920510 2.779339 3.314983 6.683063 31 H 0.969995 4.308147 5.198613 4.362023 8.282611 32 H 5.201820 6.642844 2.308925 0.975979 6.137764 33 H 7.482454 5.361710 6.995592 6.684384 1.100495 34 H 7.650710 6.174262 6.171343 6.450094 1.096291 35 H 7.414916 6.035125 6.259951 5.344037 2.394043 36 H 5.354111 2.140193 8.844563 7.740277 6.746243 37 H 4.304224 2.144711 8.539358 7.297804 7.741511 38 H 4.765530 2.202728 8.172213 6.672610 6.669763 39 H 6.112694 7.909664 1.874357 4.250713 7.072631 40 H 9.355432 7.543041 7.823946 7.647359 1.965914 16 17 18 19 20 16 O 0.000000 17 C 5.858976 0.000000 18 O 5.685691 2.406224 0.000000 19 O 6.355691 8.389592 6.819547 0.000000 20 O 5.949226 9.035234 7.956768 2.256222 0.000000 21 O 2.696860 7.807864 7.212160 7.368548 7.135132 22 H 2.439998 4.893412 4.564283 4.851015 4.635634 23 H 4.772983 4.010853 2.359749 4.502485 5.627447 24 H 2.602703 4.104739 3.255546 5.886606 6.397636 25 H 5.112440 4.738285 4.561787 4.916898 4.988831 26 H 4.274290 2.538507 3.161622 6.540946 6.775044 27 H 2.081465 6.948800 6.053152 4.841195 4.616328 28 H 3.986163 6.240563 4.544451 3.582788 4.638897 29 H 6.526497 6.784290 5.882628 3.267001 3.700617 30 H 6.117211 6.297572 4.837006 2.569044 3.942948 31 H 7.131112 5.153798 4.631209 5.399440 6.129357 32 H 4.684509 7.689739 7.134703 3.634497 2.142783 33 H 2.699532 6.107269 5.420730 7.266860 7.538340 34 H 3.360417 7.217861 6.028226 6.262960 6.665282 35 H 0.973406 6.662083 6.552094 7.009480 6.451717 36 H 6.181713 1.092515 2.620712 9.053238 9.787760 37 H 6.828660 1.095946 2.837363 8.778258 9.498291 38 H 5.481956 1.095031 3.296284 8.621089 8.993003 39 H 6.994118 9.351743 7.746265 0.976682 2.305184 40 H 3.511532 8.243477 7.665575 8.200834 8.057132 21 22 23 24 25 21 O 0.000000 22 H 4.858258 0.000000 23 H 6.448038 3.070226 0.000000 24 H 4.014092 2.589622 2.797432 0.000000 25 H 7.535544 2.704120 3.057296 4.509129 0.000000 26 H 6.700374 2.652359 2.950845 3.228716 2.483940 27 H 2.630006 2.889995 4.562326 3.056707 5.373038 28 H 4.610911 3.394631 2.833809 2.797927 4.864797 29 H 8.517448 4.194804 3.821223 5.890217 2.478372 30 H 7.760719 4.013743 2.639848 4.958163 3.058031 31 H 9.358891 4.755115 3.495363 5.886198 2.292516 32 H 6.526949 3.140934 5.017853 5.465873 3.571772 33 H 2.094691 4.372558 5.168457 2.511101 6.805883 34 H 2.102912 4.670375 5.228866 3.204838 7.049567 35 H 2.139142 3.363409 5.709368 3.398475 6.031947 36 H 7.838750 5.577801 4.599220 4.308108 5.736013 37 H 8.852072 5.609607 4.450099 5.058510 4.929108 38 H 7.605290 4.637726 4.476537 4.197442 4.628577 39 H 7.775978 5.668785 5.448736 6.691834 5.827799 40 H 0.968098 5.721237 7.121933 4.581083 8.382314 26 27 28 29 30 26 H 0.000000 27 H 5.263542 0.000000 28 H 4.968034 2.653445 0.000000 29 H 4.793023 5.980876 4.948416 0.000000 30 H 4.671576 5.306736 3.605041 1.777149 0.000000 31 H 3.829711 7.147106 5.859914 2.547657 2.965982 32 H 5.232475 4.093955 4.695360 3.347393 4.003903 33 H 5.516789 3.056027 3.909342 8.021333 7.046774 34 H 6.332707 2.451977 3.066155 7.714846 6.592592 35 H 5.183877 2.394106 4.650041 7.387417 6.996411 36 H 3.473204 7.297403 6.576334 7.708491 7.057517 37 H 3.076957 7.838937 6.949502 6.877283 6.495644 38 H 2.257058 6.830505 6.533261 6.904555 6.634936 39 H 7.486762 5.325811 4.244438 4.058479 3.500319 40 H 7.376906 3.551572 5.289805 9.407845 8.574330 31 32 33 34 35 31 H 0.000000 32 H 5.313950 0.000000 33 H 8.352406 6.817077 0.000000 34 H 8.482835 6.443916 1.785168 0.000000 35 H 8.088307 5.260178 2.752444 3.411749 0.000000 36 H 6.132197 8.513351 5.991139 7.211267 6.904756 37 H 4.911752 8.175795 7.162192 8.193010 7.662347 38 H 5.416054 7.444698 6.075988 7.310057 6.236586 39 H 6.292556 4.125161 7.861052 6.701478 7.564089 40 H 10.153483 7.493321 2.277289 2.434732 2.910845 36 37 38 39 40 36 H 0.000000 37 H 1.766446 0.000000 38 H 1.784174 1.778708 0.000000 39 H 9.997753 9.752144 9.575161 0.000000 40 H 8.153692 9.311896 8.065186 8.590478 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125616 0.145854 -0.298461 2 6 0 0.553378 -1.299773 0.042038 3 8 0 -1.226514 0.408094 0.139536 4 6 0 0.970382 1.203323 0.429488 5 6 0 -0.495050 -2.309268 -0.447854 6 7 0 1.857797 -1.581935 -0.532802 7 6 0 -2.218876 -0.485758 -0.353709 8 6 0 0.794909 2.595522 -0.195017 9 8 0 0.662140 1.225088 1.816164 10 6 0 -1.889085 -1.920056 0.063029 11 8 0 -0.105883 -3.591143 0.027965 12 6 0 2.928459 -2.006827 0.219923 13 6 0 -3.516657 0.082119 0.257863 14 8 0 -2.334245 -0.443500 -1.743406 15 6 0 1.614382 3.653555 0.536228 16 8 0 1.220175 2.515627 -1.551286 17 6 0 4.129965 -2.477716 -0.588345 18 8 0 2.925839 -2.007919 1.441258 19 8 0 -3.632570 -0.143625 1.575063 20 8 0 -4.326477 0.698521 -0.399733 21 8 0 1.470768 4.854738 -0.232644 22 1 0 0.187868 0.311443 -1.379513 23 1 0 0.668415 -1.397359 1.125553 24 1 0 2.024150 0.920697 0.341829 25 1 0 -0.506156 -2.296527 -1.550066 26 1 0 1.905858 -1.703277 -1.535769 27 1 0 -0.268158 2.883668 -0.143483 28 1 0 -0.307207 1.156734 1.870703 29 1 0 -2.648752 -2.599426 -0.341819 30 1 0 -1.902603 -1.995582 1.153806 31 1 0 -0.705405 -4.246718 -0.361502 32 1 0 -2.900042 0.323326 -1.954091 33 1 0 2.667618 3.336797 0.574287 34 1 0 1.248250 3.780924 1.561693 35 1 0 1.335203 3.440576 -1.831923 36 1 0 5.041213 -2.122420 -0.101538 37 1 0 4.155021 -3.573350 -0.580910 38 1 0 4.118985 -2.136548 -1.628815 39 1 0 -4.461174 0.285090 1.864070 40 1 0 2.131933 5.492595 0.072665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2903276 0.2691580 0.1638180 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.9391692054 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34995613 A.U. after 9 cycles Convg = 0.5755D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000123533 RMS 0.000020983 Step number 39 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.31D+00 RLast= 3.47D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00052 0.00114 0.00229 0.00269 0.00313 Eigenvalues --- 0.00461 0.00523 0.00552 0.00593 0.00923 Eigenvalues --- 0.01151 0.01203 0.01327 0.01428 0.01844 Eigenvalues --- 0.02522 0.02715 0.02761 0.03073 0.03438 Eigenvalues --- 0.04155 0.04295 0.04339 0.04461 0.04670 Eigenvalues --- 0.04782 0.04954 0.05144 0.05284 0.05403 Eigenvalues --- 0.05793 0.05832 0.05858 0.06161 0.06318 Eigenvalues --- 0.06953 0.07376 0.07398 0.07648 0.07752 Eigenvalues --- 0.07928 0.08031 0.08491 0.09177 0.11196 Eigenvalues --- 0.11464 0.12100 0.13482 0.14957 0.15234 Eigenvalues --- 0.15545 0.15762 0.15943 0.15999 0.16015 Eigenvalues --- 0.16070 0.16167 0.16222 0.16446 0.16864 Eigenvalues --- 0.17378 0.17881 0.18295 0.19167 0.19685 Eigenvalues --- 0.20060 0.20283 0.21347 0.22544 0.23728 Eigenvalues --- 0.24314 0.24855 0.25339 0.25832 0.26541 Eigenvalues --- 0.27219 0.27646 0.28549 0.29603 0.30278 Eigenvalues --- 0.32522 0.34112 0.34320 0.34360 0.34396 Eigenvalues --- 0.34489 0.34536 0.34544 0.34576 0.34582 Eigenvalues --- 0.34639 0.34684 0.34774 0.36274 0.37186 Eigenvalues --- 0.38130 0.39180 0.41379 0.41482 0.41700 Eigenvalues --- 0.42060 0.42506 0.45482 0.51301 0.51342 Eigenvalues --- 0.51396 0.51549 0.52163 0.61122 0.64207 Eigenvalues --- 0.71871 0.83411 0.94070 1.008031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.433 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.65242 -0.47262 -0.05939 0.14987 -0.30690 DIIS coeff's: -0.11164 0.13938 0.02125 -0.11236 0.15062 DIIS coeff's: -0.04906 -0.07288 -0.10370 0.04176 0.12093 DIIS coeff's: 0.01231 Cosine: 0.848 > 0.500 Length: 1.565 GDIIS step was calculated using 16 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00270669 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92069 -0.00002 0.00001 0.00006 0.00007 2.92076 R2 2.73120 0.00002 -0.00005 0.00002 -0.00004 2.73117 R3 2.90415 0.00001 0.00004 0.00001 0.00005 2.90419 R4 2.07006 -0.00001 -0.00002 -0.00002 -0.00004 2.07002 R5 2.90199 0.00000 -0.00007 0.00003 -0.00004 2.90195 R6 2.74600 0.00001 0.00011 0.00004 0.00014 2.74614 R7 2.06730 -0.00001 0.00000 0.00000 0.00000 2.06730 R8 2.69049 0.00002 0.00028 -0.00010 0.00018 2.69067 R9 2.90245 -0.00001 0.00001 -0.00001 -0.00001 2.90244 R10 2.68471 0.00003 0.00001 0.00001 0.00002 2.68473 R11 2.06836 0.00000 -0.00000 -0.00002 -0.00002 2.06834 R12 2.90048 -0.00003 -0.00000 0.00003 0.00003 2.90051 R13 2.68651 0.00000 0.00004 0.00001 0.00005 2.68655 R14 2.08312 0.00001 0.00001 0.00001 0.00001 2.08314 R15 2.60031 -0.00003 0.00009 0.00001 0.00009 2.60040 R16 1.91131 -0.00001 0.00002 -0.00000 0.00001 1.91133 R17 2.89050 -0.00001 -0.00008 0.00001 -0.00007 2.89043 R18 2.91578 0.00000 0.00014 -0.00002 0.00011 2.91589 R19 2.63639 -0.00001 -0.00018 0.00001 -0.00017 2.63622 R20 2.88187 -0.00002 0.00007 -0.00006 0.00001 2.88188 R21 2.69026 -0.00000 -0.00002 -0.00001 -0.00003 2.69022 R22 2.08367 -0.00000 0.00000 0.00002 0.00002 2.08369 R23 1.83924 -0.00001 -0.00001 0.00000 -0.00001 1.83923 R24 2.07228 0.00000 0.00005 -0.00004 0.00001 2.07229 R25 2.06636 0.00001 -0.00004 0.00004 -0.00001 2.06635 R26 1.83303 -0.00000 0.00001 -0.00000 0.00001 1.83303 R27 2.87751 -0.00002 -0.00002 -0.00003 -0.00005 2.87745 R28 2.30799 0.00003 -0.00002 0.00000 -0.00001 2.30798 R29 2.53492 -0.00010 0.00005 -0.00003 0.00001 2.53493 R30 2.28976 0.00002 -0.00004 -0.00002 -0.00006 2.28970 R31 1.84433 0.00002 0.00000 -0.00003 -0.00003 1.84430 R32 2.70873 -0.00002 0.00013 -0.00003 0.00010 2.70883 R33 2.07963 0.00000 -0.00005 0.00001 -0.00004 2.07959 R34 2.07169 0.00000 -0.00001 -0.00000 -0.00001 2.07168 R35 1.83947 -0.00001 0.00004 -0.00000 0.00003 1.83950 R36 2.06455 -0.00000 -0.00008 -0.00003 -0.00011 2.06444 R37 2.07104 0.00000 0.00007 0.00002 0.00010 2.07114 R38 2.06931 0.00000 0.00002 0.00001 0.00003 2.06934 R39 1.84566 0.00001 -0.00005 -0.00000 -0.00005 1.84561 R40 1.82944 0.00000 -0.00001 -0.00000 -0.00001 1.82943 A1 1.94108 0.00001 0.00000 -0.00003 -0.00002 1.94105 A2 1.96829 -0.00003 -0.00017 0.00007 -0.00010 1.96820 A3 1.92099 0.00001 -0.00009 0.00002 -0.00007 1.92092 A4 1.81920 0.00001 0.00002 0.00002 0.00004 1.81924 A5 1.90161 -0.00001 0.00011 -0.00004 0.00007 1.90168 A6 1.90944 0.00002 0.00014 -0.00005 0.00009 1.90953 A7 1.93438 -0.00000 0.00006 -0.00005 0.00001 1.93439 A8 1.92081 0.00003 -0.00005 0.00011 0.00006 1.92088 A9 1.90789 -0.00001 -0.00000 -0.00006 -0.00006 1.90782 A10 1.93800 -0.00003 -0.00013 -0.00004 -0.00017 1.93784 A11 1.90616 0.00001 -0.00006 0.00002 -0.00005 1.90611 A12 1.85469 -0.00001 0.00019 0.00002 0.00021 1.85490 A13 2.01881 -0.00003 -0.00019 0.00008 -0.00011 2.01870 A14 1.94799 0.00000 0.00002 -0.00002 -0.00000 1.94799 A15 1.93223 0.00001 -0.00001 -0.00002 -0.00004 1.93219 A16 1.88978 -0.00001 0.00004 -0.00001 0.00003 1.88982 A17 1.93713 -0.00001 0.00001 -0.00008 -0.00007 1.93706 A18 1.88755 0.00002 -0.00000 0.00017 0.00016 1.88772 A19 1.86608 -0.00001 -0.00005 -0.00003 -0.00008 1.86600 A20 1.92538 -0.00000 0.00002 0.00003 0.00005 1.92542 A21 1.87452 0.00001 -0.00005 0.00002 -0.00004 1.87448 A22 1.89468 -0.00001 0.00002 -0.00002 -0.00000 1.89468 A23 1.94537 -0.00002 0.00008 -0.00002 0.00006 1.94543 A24 1.89730 0.00002 -0.00004 0.00001 -0.00003 1.89727 A25 1.92606 -0.00000 -0.00002 -0.00002 -0.00004 1.92602 A26 2.14363 -0.00002 -0.00018 -0.00003 -0.00023 2.14341 A27 2.04680 0.00001 -0.00031 -0.00003 -0.00037 2.04644 A28 2.05832 0.00001 -0.00027 -0.00006 -0.00035 2.05797 A29 1.92201 0.00001 -0.00007 0.00002 -0.00005 1.92196 A30 1.79043 -0.00006 -0.00039 0.00003 -0.00036 1.79007 A31 1.96462 0.00006 0.00027 -0.00001 0.00026 1.96488 A32 2.00256 0.00005 0.00045 -0.00015 0.00030 2.00286 A33 1.89402 -0.00006 -0.00025 0.00001 -0.00023 1.89379 A34 1.89032 0.00001 0.00001 0.00009 0.00010 1.89043 A35 1.95251 -0.00001 -0.00006 -0.00001 -0.00007 1.95244 A36 1.87797 0.00002 0.00010 0.00003 0.00013 1.87810 A37 1.90500 -0.00002 -0.00008 0.00000 -0.00007 1.90493 A38 1.91265 -0.00001 -0.00001 -0.00004 -0.00005 1.91260 A39 1.89058 0.00002 0.00007 0.00001 0.00008 1.89065 A40 1.92537 -0.00000 -0.00003 0.00002 -0.00001 1.92537 A41 1.84389 0.00000 0.00005 -0.00002 0.00003 1.84391 A42 1.92082 0.00000 -0.00005 0.00004 -0.00001 1.92081 A43 1.92751 0.00001 -0.00009 0.00006 -0.00003 1.92748 A44 1.90259 -0.00001 0.00006 0.00003 0.00009 1.90269 A45 1.90814 -0.00000 0.00016 -0.00008 0.00008 1.90821 A46 1.91122 0.00001 -0.00003 -0.00006 -0.00009 1.91112 A47 1.89328 -0.00000 -0.00005 0.00001 -0.00004 1.89324 A48 1.88161 -0.00001 0.00001 -0.00003 -0.00002 1.88158 A49 2.00322 0.00001 -0.00018 -0.00006 -0.00023 2.00299 A50 2.14794 -0.00002 -0.00007 -0.00004 -0.00012 2.14783 A51 2.13202 0.00001 0.00025 0.00010 0.00035 2.13237 A52 1.98226 -0.00012 -0.00019 -0.00001 -0.00020 1.98205 A53 2.13442 0.00010 0.00022 -0.00000 0.00022 2.13464 A54 2.16611 0.00003 -0.00004 0.00001 -0.00002 2.16609 A55 1.86165 -0.00001 0.00012 -0.00000 0.00012 1.86177 A56 1.84455 0.00000 0.00014 -0.00005 0.00009 1.84464 A57 1.90834 -0.00001 0.00001 -0.00003 -0.00002 1.90831 A58 1.92801 -0.00000 0.00003 0.00002 0.00005 1.92806 A59 1.93440 0.00000 -0.00003 -0.00001 -0.00004 1.93436 A60 1.95080 0.00001 -0.00013 0.00003 -0.00010 1.95070 A61 1.89729 0.00000 -0.00002 0.00004 0.00002 1.89731 A62 1.83034 0.00002 -0.00016 -0.00002 -0.00018 1.83016 A63 1.89763 0.00000 -0.00003 0.00004 0.00001 1.89764 A64 1.90032 -0.00001 0.00026 0.00008 0.00034 1.90066 A65 1.98242 -0.00000 -0.00040 -0.00018 -0.00058 1.98184 A66 1.87866 0.00000 0.00021 0.00013 0.00034 1.87900 A67 1.90755 0.00000 0.00017 0.00006 0.00023 1.90777 A68 1.89457 -0.00000 -0.00018 -0.00011 -0.00028 1.89429 A69 1.86503 0.00001 -0.00003 0.00003 -0.00000 1.86503 A70 1.89077 -0.00000 -0.00002 -0.00007 -0.00009 1.89068 D1 0.88548 0.00001 -0.00001 0.00003 0.00002 0.88550 D2 3.03603 -0.00000 -0.00017 0.00003 -0.00014 3.03589 D3 -1.21642 0.00000 0.00004 0.00008 0.00012 -1.21630 D4 2.92193 0.00002 -0.00008 0.00008 -0.00000 2.92193 D5 -1.21070 -0.00000 -0.00024 0.00008 -0.00016 -1.21087 D6 0.82003 0.00001 -0.00004 0.00013 0.00009 0.82013 D7 -1.22367 0.00002 -0.00009 0.00008 -0.00001 -1.22368 D8 0.92688 0.00000 -0.00025 0.00008 -0.00017 0.92671 D9 2.95762 0.00001 -0.00005 0.00013 0.00009 2.95770 D10 -0.97033 -0.00000 -0.00014 -0.00003 -0.00016 -0.97050 D11 -3.09604 0.00002 0.00005 -0.00011 -0.00006 -3.09610 D12 1.15016 0.00000 -0.00018 -0.00004 -0.00022 1.14995 D13 2.87284 0.00001 0.00002 -0.00005 -0.00003 2.87281 D14 -1.24316 0.00000 0.00003 -0.00019 -0.00016 -1.24332 D15 0.79720 -0.00001 -0.00002 -0.00024 -0.00026 0.79694 D16 -1.30274 0.00001 -0.00006 -0.00003 -0.00009 -1.30283 D17 0.86444 0.00000 -0.00004 -0.00017 -0.00021 0.86423 D18 2.90480 -0.00001 -0.00009 -0.00022 -0.00031 2.90449 D19 0.72879 0.00001 0.00015 -0.00009 0.00006 0.72885 D20 2.89597 -0.00000 0.00017 -0.00023 -0.00006 2.89591 D21 -1.34685 -0.00001 0.00012 -0.00028 -0.00016 -1.34701 D22 -0.90890 -0.00000 0.00012 -0.00001 0.00011 -0.90879 D23 -3.03229 0.00001 0.00005 -0.00002 0.00004 -3.03225 D24 1.16832 0.00001 0.00009 0.00001 0.00010 1.16842 D25 -3.04950 -0.00002 0.00024 -0.00009 0.00014 -3.04936 D26 1.11029 -0.00001 0.00016 -0.00010 0.00006 1.11036 D27 -0.97229 -0.00001 0.00021 -0.00008 0.00013 -0.97216 D28 1.19402 -0.00000 0.00012 -0.00011 0.00001 1.19403 D29 -0.92936 0.00001 0.00004 -0.00011 -0.00007 -0.92943 D30 -3.01194 0.00001 0.00009 -0.00009 -0.00000 -3.01194 D31 2.16021 -0.00002 -0.00106 -0.00029 -0.00135 2.15886 D32 -1.26641 0.00000 -0.00443 -0.00076 -0.00519 -1.27161 D33 -1.97455 -0.00002 -0.00111 -0.00030 -0.00141 -1.97595 D34 0.88201 0.00001 -0.00448 -0.00077 -0.00525 0.87676 D35 0.09640 -0.00002 -0.00114 -0.00029 -0.00143 0.09497 D36 2.95296 -0.00000 -0.00452 -0.00076 -0.00527 2.94769 D37 1.02638 0.00000 0.00031 -0.00008 0.00023 1.02660 D38 -3.11743 0.00003 0.00059 -0.00023 0.00035 -3.11708 D39 -1.08960 0.00003 0.00049 -0.00011 0.00038 -1.08921 D40 3.12644 0.00001 0.00036 0.00023 0.00058 3.12702 D41 -1.05506 -0.00000 0.00037 0.00018 0.00056 -1.05450 D42 1.03441 0.00000 0.00036 0.00022 0.00058 1.03499 D43 0.96202 -0.00000 0.00036 0.00033 0.00069 0.96271 D44 3.06370 -0.00001 0.00038 0.00029 0.00066 3.06437 D45 -1.13001 -0.00001 0.00036 0.00033 0.00069 -1.12933 D46 -1.07977 0.00001 0.00042 0.00031 0.00073 -1.07904 D47 1.02191 0.00000 0.00044 0.00027 0.00070 1.02262 D48 3.11138 0.00000 0.00042 0.00030 0.00072 3.11210 D49 -0.74089 0.00001 -0.00007 0.00032 0.00026 -0.74063 D50 1.43249 0.00001 -0.00005 0.00022 0.00017 1.43266 D51 -2.79580 0.00001 -0.00008 0.00036 0.00028 -2.79552 D52 0.96535 0.00001 0.00002 -0.00007 -0.00005 0.96531 D53 3.07373 0.00001 0.00013 -0.00011 0.00002 3.07375 D54 -1.13102 0.00000 0.00006 -0.00004 0.00001 -1.13101 D55 3.04620 0.00001 0.00002 -0.00004 -0.00002 3.04618 D56 -1.12861 0.00001 0.00013 -0.00008 0.00005 -1.12856 D57 0.94983 0.00000 0.00005 -0.00001 0.00004 0.94986 D58 -1.11027 0.00001 0.00002 -0.00007 -0.00005 -1.11032 D59 0.99810 0.00001 0.00013 -0.00011 0.00002 0.99812 D60 3.07654 0.00000 0.00005 -0.00004 0.00001 3.07655 D61 -3.03012 -0.00000 -0.00053 -0.00021 -0.00074 -3.03086 D62 1.14223 0.00001 -0.00056 -0.00025 -0.00081 1.14142 D63 -0.96775 -0.00000 -0.00055 -0.00024 -0.00079 -0.96853 D64 2.96536 -0.00001 -0.00199 -0.00075 -0.00275 2.96261 D65 -0.17829 -0.00000 -0.00184 -0.00058 -0.00242 -0.18071 D66 0.11057 -0.00003 0.00141 -0.00028 0.00113 0.11169 D67 -3.03308 -0.00003 0.00156 -0.00011 0.00145 -3.03163 D68 -1.00006 -0.00002 -0.00025 0.00015 -0.00010 -1.00015 D69 -3.12003 -0.00003 -0.00021 0.00011 -0.00010 -3.12014 D70 1.09109 -0.00003 -0.00023 0.00018 -0.00004 1.09105 D71 -3.00905 0.00002 0.00001 0.00020 0.00021 -3.00884 D72 1.15416 0.00002 0.00005 0.00015 0.00020 1.15436 D73 -0.91790 0.00002 0.00004 0.00022 0.00026 -0.91764 D74 1.15756 0.00002 -0.00012 0.00017 0.00004 1.15761 D75 -0.96241 0.00002 -0.00008 0.00012 0.00003 -0.96238 D76 -3.03447 0.00002 -0.00010 0.00019 0.00009 -3.03438 D77 -1.27420 0.00004 -0.00198 0.00023 -0.00175 -1.27595 D78 1.83831 0.00000 -0.00228 0.00027 -0.00201 1.83630 D79 0.80981 0.00004 -0.00209 0.00020 -0.00189 0.80792 D80 -2.36087 -0.00001 -0.00240 0.00024 -0.00215 -2.36302 D81 2.92841 0.00000 -0.00210 0.00018 -0.00192 2.92649 D82 -0.24227 -0.00004 -0.00240 0.00023 -0.00217 -0.24444 D83 -1.42964 0.00005 0.00499 0.00033 0.00532 -1.42433 D84 2.72167 0.00005 0.00508 0.00030 0.00537 2.72705 D85 0.53744 0.00002 0.00467 0.00041 0.00508 0.54252 D86 3.03531 0.00001 -0.00041 0.00008 -0.00033 3.03498 D87 0.95237 0.00001 -0.00046 0.00014 -0.00032 0.95205 D88 -1.13487 0.00002 -0.00046 0.00010 -0.00036 -1.13524 D89 0.95396 -0.00001 -0.00049 0.00008 -0.00041 0.95355 D90 -1.12897 -0.00000 -0.00054 0.00014 -0.00040 -1.12937 D91 3.06697 0.00000 -0.00054 0.00010 -0.00044 3.06653 D92 -1.14741 -0.00001 -0.00049 0.00008 -0.00041 -1.14782 D93 3.05285 -0.00001 -0.00055 0.00014 -0.00041 3.05244 D94 0.96560 -0.00000 -0.00055 0.00010 -0.00045 0.96515 D95 -2.86975 0.00000 0.00075 0.00010 0.00085 -2.86890 D96 -0.74309 -0.00001 0.00073 0.00008 0.00081 -0.74228 D97 1.33697 0.00001 0.00080 0.00007 0.00087 1.33783 D98 2.44176 0.00002 0.00810 0.00391 0.01201 2.45377 D99 -1.79928 0.00003 0.00848 0.00413 0.01261 -1.78666 D100 0.31391 0.00002 0.00818 0.00392 0.01211 0.32602 D101 -0.69780 0.00002 0.00795 0.00374 0.01170 -0.68611 D102 1.34434 0.00002 0.00833 0.00396 0.01229 1.35664 D103 -2.82565 0.00001 0.00804 0.00376 0.01179 -2.81386 D104 3.10100 -0.00003 -0.00010 0.00021 0.00011 3.10110 D105 -0.01090 0.00001 0.00020 0.00016 0.00036 -0.01053 D106 -2.91379 -0.00002 0.00392 -0.00004 0.00388 -2.90992 D107 -0.84816 -0.00003 0.00400 -0.00012 0.00388 -0.84428 D108 1.27125 -0.00002 0.00387 -0.00005 0.00381 1.27506 Item Value Threshold Converged? Maximum Force 0.000124 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.021059 0.010000 NO RMS Displacement 0.002707 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545600 0.000000 3 O 1.445272 2.468667 0.000000 4 C 1.536833 2.566971 2.354362 0.000000 5 C 2.536787 1.535647 2.874751 3.905813 0.000000 6 N 2.457915 1.453197 3.731746 3.077677 2.464068 7 C 2.428693 2.916271 1.423841 3.693027 2.511075 8 C 2.541574 3.909957 2.997257 1.535906 5.077919 9 O 2.433972 3.087764 2.654264 1.420699 4.353871 10 C 2.908220 2.520118 2.421808 4.250492 1.534883 11 O 3.758389 2.384334 4.154781 4.930093 1.421664 12 C 3.571476 2.484421 4.806093 3.765022 3.501548 13 C 3.684861 4.303678 2.316039 4.628003 3.917684 14 O 2.913084 3.501162 2.344943 4.284325 2.922412 15 C 3.900897 5.089584 4.331745 2.535638 6.401000 16 O 2.895229 4.188092 3.644805 2.389237 5.238080 17 C 4.796538 3.817619 6.127958 4.957840 4.629055 18 O 3.936024 2.843809 4.975892 3.889794 3.921072 19 O 4.209732 4.605498 2.856115 4.931871 4.315431 20 O 4.486456 5.291411 3.158885 5.383675 4.871827 21 O 4.897801 6.228536 5.214609 3.744598 7.432056 22 H 1.095409 2.179513 2.077838 2.163461 2.863967 23 H 2.168847 1.093967 2.796791 2.709016 2.158843 24 H 2.148245 2.680072 3.297049 1.094517 4.171528 25 H 2.816249 2.156585 3.269450 4.283469 1.102349 26 H 2.851647 2.116801 4.133677 3.634494 2.702291 27 H 2.770539 4.267543 2.669913 2.164630 5.207103 28 H 2.431876 3.180944 2.098053 1.926551 4.174076 29 H 3.903307 3.477090 3.361564 5.306091 2.175739 30 H 3.287633 2.784361 2.694959 4.360259 2.155283 31 H 4.470964 3.229841 4.710456 5.756400 1.950757 32 H 3.450288 4.304224 2.679518 4.626338 3.870125 33 H 4.171668 5.123039 4.891911 2.729820 6.551251 34 H 4.235189 5.348614 4.419194 2.829116 6.646231 35 H 3.830084 5.156886 4.432323 3.201836 6.190862 36 H 5.422876 4.567129 6.768238 5.290854 5.550219 37 H 5.486254 4.299237 6.727866 5.827632 4.812505 38 H 4.788410 4.026761 6.179321 5.028812 4.768721 39 H 5.073142 5.565771 3.667964 5.692945 5.272833 40 H 5.722275 6.972503 6.094645 4.457570 8.248019 6 7 8 9 10 6 N 0.000000 7 C 4.225254 0.000000 8 C 4.323880 4.313195 0.000000 9 O 3.850800 3.991990 2.437276 0.000000 10 C 3.808996 1.529551 5.259440 4.412957 0.000000 11 O 2.864717 3.775448 6.255865 5.194498 2.444171 12 C 1.376073 5.397899 5.088664 4.257044 4.821224 13 C 5.681485 1.543025 5.010925 4.603803 2.587865 14 O 4.509137 1.395030 4.629053 4.943070 2.374903 15 C 5.348838 5.711771 1.525026 2.905800 6.600474 16 O 4.270322 4.718648 1.423605 3.649251 5.652026 17 C 2.442835 6.657742 6.085495 5.615097 6.078853 18 O 2.284498 5.657358 5.325998 3.960974 5.010376 19 O 6.054667 2.415626 5.500134 4.515072 2.911699 20 O 6.592413 2.418147 5.463411 5.482420 3.608104 21 O 6.455090 6.492845 2.358572 4.245950 7.568366 22 H 2.662797 2.734902 2.643702 3.357405 3.372504 23 H 2.049330 3.369792 4.207414 2.711810 2.818332 24 H 2.656382 4.523871 2.145870 2.030063 4.843597 25 H 2.670694 2.764683 5.240448 5.009825 2.157842 26 H 1.011431 4.460094 4.642037 4.623917 4.122096 27 H 4.961445 3.899474 1.102641 2.730232 5.074331 28 H 4.238576 3.361575 2.748128 0.973280 3.903315 29 H 4.623846 2.156995 6.234542 5.499635 1.096607 30 H 4.142193 2.156791 5.493113 4.170030 1.093467 31 H 3.701497 4.053851 7.006808 6.045680 2.644454 32 H 5.315765 1.918282 4.676720 5.261895 3.182481 33 H 5.105766 6.273048 2.155975 3.166179 6.975448 34 H 5.789615 5.822736 2.167230 2.634921 6.678247 35 H 5.214097 5.498507 1.919635 4.320715 6.536349 36 H 3.260535 7.449590 6.357487 5.841916 6.935639 37 H 3.035473 7.078996 7.033620 6.400648 6.291616 38 H 2.574280 6.674008 5.956028 5.924397 6.247965 39 H 7.011560 3.246566 6.100306 5.209660 3.836514 40 H 7.103849 7.406988 3.201613 4.839233 8.433340 11 12 13 14 15 11 O 0.000000 12 C 3.429239 0.000000 13 C 5.018191 6.775239 0.000000 14 O 4.243663 5.830285 2.383230 0.000000 15 C 7.463307 5.817781 6.258000 6.130294 0.000000 16 O 6.445455 5.147853 5.623416 4.628672 2.409927 17 C 4.420917 1.522682 8.107688 6.873912 6.723304 18 O 3.704042 1.221332 6.875407 6.344635 5.876185 19 O 5.168289 6.953973 1.341428 3.575754 6.561467 20 O 6.033981 7.767249 1.211657 2.661213 6.699328 21 O 8.595730 7.027577 6.920875 6.696457 1.433450 22 H 4.159000 3.929337 4.056448 2.657666 4.107854 23 H 2.572277 2.509870 4.522904 4.260877 5.172272 24 H 4.999004 3.065085 5.604337 5.020544 2.769960 25 H 2.080008 3.875100 4.241588 2.609884 6.652243 26 H 3.167362 2.054179 5.984099 4.427999 5.754793 27 H 6.479335 5.852964 4.308274 4.231562 2.144525 28 H 5.096740 4.816187 3.748958 4.442055 3.422127 29 H 2.754391 5.637125 2.882060 2.590353 7.619006 30 H 2.653776 4.920979 2.779481 3.314680 6.683292 31 H 0.970000 4.309278 5.198631 4.361666 8.282504 32 H 5.201690 6.640069 2.310665 0.975963 6.134023 33 H 7.481833 5.359479 6.995493 6.684428 1.100473 34 H 7.650931 6.172773 6.172020 6.451023 1.096285 35 H 7.414926 6.033974 6.259592 5.344434 2.393510 36 H 5.350622 2.140131 8.847630 7.743898 6.755835 37 H 4.295796 2.144974 8.532916 7.289257 7.741567 38 H 4.768880 2.202311 8.173687 6.674673 6.666025 39 H 6.112329 7.909670 1.874341 4.250625 7.074158 40 H 9.354513 7.539488 7.825255 7.647883 1.965893 16 17 18 19 20 16 O 0.000000 17 C 5.861055 0.000000 18 O 5.682200 2.406421 0.000000 19 O 6.356118 8.389345 6.819788 0.000000 20 O 5.946863 9.034773 7.955894 2.256187 0.000000 21 O 2.696706 7.809273 7.206985 7.370694 7.133674 22 H 2.439808 4.894029 4.562497 4.851325 4.634683 23 H 4.772954 4.010502 2.359788 4.502719 5.627117 24 H 2.603290 4.106181 3.250921 5.887391 6.396351 25 H 5.112303 4.737165 4.563180 4.916481 4.989547 26 H 4.278867 2.537977 3.161419 6.540865 6.775262 27 H 2.081452 6.950192 6.049509 4.842410 4.614456 28 H 3.986067 6.241143 4.541675 3.583918 4.637348 29 H 6.526195 6.782968 5.884496 3.266000 3.702343 30 H 6.116929 6.296711 4.838564 2.568315 3.943521 31 H 7.131125 5.152012 4.634867 5.398193 6.130397 32 H 4.679182 7.686771 7.131800 3.636061 2.145555 33 H 2.699634 6.108412 5.414785 7.268380 7.536623 34 H 3.360380 7.219150 6.023218 6.265452 6.664104 35 H 0.973424 6.663939 6.547924 7.010416 6.449808 36 H 6.192675 1.092455 2.617947 9.055607 9.791184 37 H 6.826525 1.095998 2.842427 8.772806 9.491358 38 H 5.480614 1.095048 3.294935 8.622470 8.994261 39 H 6.994200 9.351424 7.746171 0.976654 2.305142 40 H 3.509838 8.242694 7.658759 8.204301 8.056695 21 22 23 24 25 21 O 0.000000 22 H 4.858351 0.000000 23 H 6.448006 3.070172 0.000000 24 H 4.013952 2.589786 2.797197 0.000000 25 H 7.535669 2.704140 3.057260 4.509108 0.000000 26 H 6.704479 2.655086 2.950577 3.232440 2.481470 27 H 2.630415 2.890506 4.562256 3.056761 5.373552 28 H 4.611519 3.394566 2.833639 2.797859 4.864712 29 H 8.517950 4.194761 3.821200 5.890168 2.478345 30 H 7.761123 4.013675 2.639948 4.958084 3.058076 31 H 9.358983 4.755225 3.495178 5.886079 2.292763 32 H 6.523296 3.136861 5.016023 5.462188 3.570873 33 H 2.094693 4.372174 5.167994 2.510578 6.805369 34 H 2.102882 4.670637 5.229034 3.204618 7.049918 35 H 2.138523 3.363536 5.709247 3.398594 6.032110 36 H 7.849189 5.584464 4.600197 4.316446 5.736869 37 H 8.851644 5.603983 4.446961 5.058316 4.919466 38 H 7.601534 4.638359 4.477060 4.195003 4.632008 39 H 7.777841 5.668915 5.448777 6.692279 5.827511 40 H 0.968091 5.720215 7.121329 4.579658 8.381326 26 27 28 29 30 26 H 0.000000 27 H 5.267361 0.000000 28 H 4.969920 2.653131 0.000000 29 H 4.790762 5.981295 4.948344 0.000000 30 H 4.670141 5.306798 3.604879 1.777122 0.000000 31 H 3.825954 7.147345 5.859497 2.547295 2.965610 32 H 5.230197 4.090679 4.693073 3.349540 4.004597 33 H 5.520303 3.056036 3.909725 8.021165 7.046670 34 H 6.336385 2.451935 3.067051 7.715591 6.593261 35 H 5.188469 2.394310 4.649951 7.387540 6.996374 36 H 3.477263 7.306110 6.581307 7.707977 7.057252 37 H 3.067667 7.836558 6.947908 6.868560 6.489647 38 H 2.259944 6.829366 6.532186 6.907659 6.637059 39 H 7.486737 5.326588 4.245056 4.057873 3.499753 40 H 7.379136 3.552398 5.291267 9.408233 8.574949 31 32 33 34 35 31 H 0.000000 32 H 5.314489 0.000000 33 H 8.351865 6.812832 0.000000 34 H 8.483042 6.441063 1.785157 0.000000 35 H 8.088507 5.255566 2.751978 3.411218 0.000000 36 H 6.128450 8.514968 6.000939 7.219868 6.915923 37 H 4.902664 8.165469 7.163157 8.193735 7.660357 38 H 5.420507 7.443489 6.071113 7.306521 6.234513 39 H 6.291529 4.127225 7.862266 6.703585 7.564707 40 H 10.152690 7.489693 2.276007 2.436025 2.908427 36 37 38 39 40 36 H 0.000000 37 H 1.766659 0.000000 38 H 1.784282 1.778584 0.000000 39 H 10.000172 9.746707 9.576346 0.000000 40 H 8.161997 9.310251 8.058224 8.594022 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125577 0.145616 -0.298414 2 6 0 0.551718 -1.300526 0.042106 3 8 0 -1.226196 0.409390 0.139698 4 6 0 0.971693 1.202045 0.429528 5 6 0 -0.497874 -2.308833 -0.447673 6 7 0 1.855741 -1.584370 -0.532992 7 6 0 -2.219603 -0.483369 -0.353706 8 6 0 0.797910 2.594465 -0.194950 9 8 0 0.663382 1.224238 1.816192 10 6 0 -1.891496 -1.917984 0.063131 11 8 0 -0.110106 -3.591126 0.028234 12 6 0 2.926312 -2.009028 0.220082 13 6 0 -3.516584 0.086570 0.257796 14 8 0 -2.334845 -0.441402 -1.743333 15 6 0 1.619393 3.651257 0.535844 16 8 0 1.222269 2.514056 -1.551455 17 6 0 4.125681 -2.485358 -0.588117 18 8 0 2.924773 -2.006082 1.441409 19 8 0 -3.633616 -0.140797 1.574625 20 8 0 -4.324619 0.705861 -0.399221 21 8 0 1.477606 4.852654 -0.233130 22 1 0 0.187977 0.311030 -1.379462 23 1 0 0.666604 -1.398172 1.125633 24 1 0 2.025092 0.918032 0.342035 25 1 0 -0.508964 -2.296190 -1.549894 26 1 0 1.902327 -1.710393 -1.535459 27 1 0 -0.264731 2.884106 -0.142789 28 1 0 -0.306034 1.156894 1.870699 29 1 0 -2.651897 -2.596567 -0.341668 30 1 0 -1.905225 -1.993337 1.153912 31 1 0 -0.710816 -4.245978 -0.360631 32 1 0 -2.895648 0.328892 -1.954643 33 1 0 2.672085 3.332733 0.573593 34 1 0 1.253832 3.779479 1.561399 35 1 0 1.339168 3.438907 -1.831702 36 1 0 5.038710 -2.140899 -0.097013 37 1 0 4.141251 -3.581246 -0.587982 38 1 0 4.119690 -2.137444 -1.626409 39 1 0 -4.461459 0.289199 1.863818 40 1 0 2.142297 5.488075 0.069572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2903606 0.2691677 0.1638297 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.9729230295 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34995734 A.U. after 9 cycles Convg = 0.6212D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000084015 RMS 0.000016904 Step number 40 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.03D+00 RLast= 3.39D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00027 0.00122 0.00230 0.00270 0.00314 Eigenvalues --- 0.00456 0.00524 0.00549 0.00595 0.00886 Eigenvalues --- 0.01108 0.01154 0.01316 0.01412 0.01880 Eigenvalues --- 0.02507 0.02727 0.02781 0.03092 0.03543 Eigenvalues --- 0.04156 0.04299 0.04358 0.04462 0.04692 Eigenvalues --- 0.04798 0.04954 0.05126 0.05261 0.05410 Eigenvalues --- 0.05794 0.05843 0.05884 0.06138 0.06307 Eigenvalues --- 0.06955 0.07303 0.07396 0.07635 0.07739 Eigenvalues --- 0.07927 0.08031 0.08487 0.09180 0.11208 Eigenvalues --- 0.11520 0.12076 0.13481 0.14867 0.15231 Eigenvalues --- 0.15555 0.15765 0.15959 0.16015 0.16021 Eigenvalues --- 0.16068 0.16168 0.16224 0.16437 0.16844 Eigenvalues --- 0.17417 0.17881 0.18484 0.19082 0.19482 Eigenvalues --- 0.19884 0.20273 0.21373 0.22286 0.23687 Eigenvalues --- 0.24255 0.24847 0.25262 0.25935 0.26534 Eigenvalues --- 0.27194 0.27631 0.28682 0.29733 0.30467 Eigenvalues --- 0.31549 0.34106 0.34283 0.34344 0.34395 Eigenvalues --- 0.34471 0.34536 0.34540 0.34575 0.34584 Eigenvalues --- 0.34605 0.34684 0.34715 0.36190 0.37388 Eigenvalues --- 0.38366 0.39054 0.40763 0.41447 0.41529 Eigenvalues --- 0.41913 0.42236 0.45483 0.51304 0.51340 Eigenvalues --- 0.51408 0.51552 0.52151 0.61013 0.63965 Eigenvalues --- 0.72059 0.82497 0.94063 1.008961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.38633 -1.49736 0.00621 -0.41978 0.17881 DIIS coeff's: 0.33097 0.23096 -0.15451 -0.17987 0.05994 DIIS coeff's: 0.06707 0.09146 -0.02700 -0.12782 -0.01722 DIIS coeff's: -0.05541 0.04222 0.03194 0.11087 -0.01617 DIIS coeff's: -0.04073 -0.00320 0.01174 -0.00946 Cosine: 0.553 > 0.500 Length: 2.683 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00523161 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00005017 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92076 -0.00003 -0.00018 -0.00005 -0.00023 2.92053 R2 2.73117 0.00004 0.00008 0.00001 0.00009 2.73126 R3 2.90419 0.00001 0.00001 -0.00003 -0.00002 2.90417 R4 2.07002 -0.00001 -0.00002 0.00000 -0.00001 2.07001 R5 2.90195 -0.00000 0.00006 -0.00004 0.00003 2.90198 R6 2.74614 -0.00001 0.00010 -0.00006 0.00004 2.74619 R7 2.06730 -0.00001 -0.00001 -0.00002 -0.00003 2.06727 R8 2.69067 -0.00001 0.00014 -0.00008 0.00006 2.69072 R9 2.90244 -0.00001 -0.00002 0.00000 -0.00002 2.90242 R10 2.68473 0.00003 0.00003 0.00008 0.00011 2.68484 R11 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 R12 2.90051 -0.00004 -0.00010 -0.00004 -0.00014 2.90037 R13 2.68655 0.00000 0.00002 0.00002 0.00004 2.68659 R14 2.08314 0.00001 0.00002 -0.00000 0.00002 2.08316 R15 2.60040 -0.00002 0.00021 0.00001 0.00022 2.60063 R16 1.91133 0.00001 0.00003 0.00002 0.00005 1.91138 R17 2.89043 -0.00001 0.00001 -0.00001 -0.00000 2.89043 R18 2.91589 -0.00001 0.00014 -0.00005 0.00009 2.91598 R19 2.63622 0.00003 -0.00002 0.00010 0.00009 2.63631 R20 2.88188 -0.00001 -0.00005 0.00007 0.00003 2.88191 R21 2.69022 0.00000 -0.00002 0.00000 -0.00002 2.69021 R22 2.08369 -0.00000 -0.00000 -0.00001 -0.00001 2.08367 R23 1.83923 -0.00001 -0.00001 0.00000 -0.00001 1.83923 R24 2.07229 0.00000 -0.00001 0.00002 0.00001 2.07229 R25 2.06635 0.00000 0.00003 -0.00001 0.00002 2.06637 R26 1.83303 -0.00000 -0.00000 0.00000 0.00000 1.83303 R27 2.87745 -0.00002 -0.00012 -0.00001 -0.00013 2.87732 R28 2.30798 0.00003 -0.00005 -0.00001 -0.00005 2.30793 R29 2.53493 -0.00006 -0.00005 -0.00003 -0.00008 2.53485 R30 2.28970 0.00002 -0.00001 -0.00001 -0.00003 2.28967 R31 1.84430 0.00001 -0.00002 -0.00001 -0.00002 1.84428 R32 2.70883 -0.00002 0.00003 0.00002 0.00005 2.70888 R33 2.07959 0.00001 -0.00002 0.00001 -0.00001 2.07958 R34 2.07168 0.00000 -0.00001 -0.00000 -0.00002 2.07166 R35 1.83950 -0.00001 0.00002 -0.00000 0.00002 1.83953 R36 2.06444 -0.00000 -0.00013 -0.00005 -0.00018 2.06426 R37 2.07114 0.00000 0.00011 0.00004 0.00015 2.07129 R38 2.06934 0.00000 0.00004 0.00002 0.00006 2.06940 R39 1.84561 0.00003 -0.00006 0.00002 -0.00004 1.84557 R40 1.82943 0.00001 -0.00001 0.00001 0.00000 1.82943 A1 1.94105 0.00000 -0.00026 0.00001 -0.00026 1.94080 A2 1.96820 -0.00002 0.00011 -0.00008 0.00003 1.96823 A3 1.92092 0.00001 0.00014 -0.00002 0.00012 1.92103 A4 1.81924 0.00002 0.00009 0.00001 0.00010 1.81934 A5 1.90168 -0.00001 -0.00009 0.00005 -0.00004 1.90164 A6 1.90953 0.00001 0.00000 0.00004 0.00005 1.90957 A7 1.93439 -0.00000 -0.00025 0.00006 -0.00019 1.93420 A8 1.92088 0.00003 0.00030 -0.00009 0.00021 1.92109 A9 1.90782 -0.00000 0.00006 0.00004 0.00010 1.90792 A10 1.93784 -0.00003 -0.00002 0.00000 -0.00002 1.93782 A11 1.90611 0.00002 -0.00005 0.00012 0.00008 1.90619 A12 1.85490 -0.00001 -0.00004 -0.00013 -0.00017 1.85473 A13 2.01870 -0.00002 0.00002 -0.00006 -0.00005 2.01865 A14 1.94799 0.00001 0.00001 0.00003 0.00004 1.94803 A15 1.93219 0.00002 0.00000 0.00010 0.00010 1.93229 A16 1.88982 -0.00001 -0.00009 -0.00007 -0.00017 1.88965 A17 1.93706 -0.00002 -0.00017 0.00003 -0.00014 1.93692 A18 1.88772 0.00001 0.00025 -0.00011 0.00014 1.88785 A19 1.86600 -0.00001 0.00001 0.00002 0.00002 1.86603 A20 1.92542 0.00000 -0.00011 -0.00000 -0.00011 1.92531 A21 1.87448 0.00001 0.00009 -0.00008 0.00002 1.87450 A22 1.89468 -0.00001 -0.00004 0.00001 -0.00003 1.89464 A23 1.94543 -0.00002 -0.00005 0.00001 -0.00004 1.94539 A24 1.89727 0.00002 0.00022 -0.00004 0.00018 1.89745 A25 1.92602 0.00000 -0.00011 0.00009 -0.00002 1.92601 A26 2.14341 -0.00002 -0.00031 0.00000 -0.00026 2.14315 A27 2.04644 0.00002 -0.00027 0.00001 -0.00021 2.04623 A28 2.05797 0.00001 -0.00040 0.00004 -0.00032 2.05765 A29 1.92196 0.00001 0.00013 0.00001 0.00014 1.92210 A30 1.79007 -0.00004 -0.00014 -0.00004 -0.00017 1.78990 A31 1.96488 0.00004 0.00006 0.00009 0.00016 1.96503 A32 2.00286 0.00004 0.00022 0.00000 0.00022 2.00308 A33 1.89379 -0.00004 -0.00028 -0.00006 -0.00034 1.89345 A34 1.89043 0.00000 0.00002 0.00001 0.00002 1.89045 A35 1.95244 -0.00001 -0.00011 0.00005 -0.00006 1.95238 A36 1.87810 0.00003 0.00016 0.00006 0.00021 1.87831 A37 1.90493 -0.00002 -0.00019 -0.00011 -0.00029 1.90463 A38 1.91260 -0.00001 -0.00008 0.00007 -0.00000 1.91259 A39 1.89065 0.00002 0.00020 -0.00004 0.00016 1.89081 A40 1.92537 -0.00000 0.00002 -0.00003 -0.00001 1.92535 A41 1.84391 0.00000 0.00002 0.00003 0.00006 1.84397 A42 1.92081 0.00000 0.00002 -0.00002 -0.00001 1.92081 A43 1.92748 0.00001 0.00020 -0.00009 0.00012 1.92760 A44 1.90269 -0.00001 -0.00004 -0.00006 -0.00010 1.90259 A45 1.90821 -0.00000 -0.00005 0.00005 0.00000 1.90822 A46 1.91112 0.00001 -0.00003 0.00011 0.00007 1.91119 A47 1.89324 -0.00000 -0.00011 0.00002 -0.00009 1.89315 A48 1.88158 -0.00000 -0.00002 0.00000 -0.00001 1.88157 A49 2.00299 0.00000 -0.00030 -0.00012 -0.00042 2.00257 A50 2.14783 -0.00000 -0.00004 -0.00001 -0.00005 2.14778 A51 2.13237 -0.00000 0.00034 0.00013 0.00047 2.13284 A52 1.98205 -0.00008 -0.00019 -0.00002 -0.00021 1.98184 A53 2.13464 0.00005 0.00024 -0.00004 0.00019 2.13483 A54 2.16609 0.00004 -0.00005 0.00006 0.00001 2.16610 A55 1.86177 -0.00002 0.00006 0.00005 0.00011 1.86188 A56 1.84464 0.00000 0.00010 0.00005 0.00015 1.84480 A57 1.90831 -0.00001 -0.00008 0.00000 -0.00008 1.90823 A58 1.92806 -0.00001 0.00002 -0.00000 0.00002 1.92808 A59 1.93436 0.00000 -0.00004 -0.00002 -0.00006 1.93430 A60 1.95070 0.00001 -0.00002 -0.00001 -0.00003 1.95067 A61 1.89731 0.00000 0.00002 -0.00002 -0.00000 1.89730 A62 1.83016 0.00002 -0.00008 0.00002 -0.00006 1.83010 A63 1.89764 0.00001 0.00010 -0.00000 0.00009 1.89774 A64 1.90066 -0.00001 0.00026 0.00014 0.00041 1.90107 A65 1.98184 -0.00000 -0.00065 -0.00022 -0.00087 1.98097 A66 1.87900 0.00001 0.00041 0.00015 0.00056 1.87956 A67 1.90777 0.00000 0.00027 0.00007 0.00035 1.90812 A68 1.89429 -0.00000 -0.00033 -0.00013 -0.00046 1.89383 A69 1.86503 0.00001 -0.00003 0.00007 0.00003 1.86506 A70 1.89068 0.00001 -0.00012 0.00011 -0.00001 1.89068 D1 0.88550 0.00001 0.00100 -0.00008 0.00092 0.88642 D2 3.03589 -0.00001 0.00101 -0.00010 0.00092 3.03680 D3 -1.21630 -0.00001 0.00117 -0.00029 0.00088 -1.21542 D4 2.92193 0.00002 0.00101 -0.00011 0.00090 2.92283 D5 -1.21087 -0.00000 0.00102 -0.00013 0.00089 -1.20998 D6 0.82013 -0.00000 0.00118 -0.00032 0.00086 0.82098 D7 -1.22368 0.00002 0.00119 -0.00013 0.00106 -1.22261 D8 0.92671 0.00000 0.00120 -0.00015 0.00106 0.92777 D9 2.95770 0.00000 0.00136 -0.00034 0.00102 2.95873 D10 -0.97050 -0.00000 -0.00039 -0.00001 -0.00040 -0.97089 D11 -3.09610 0.00002 -0.00043 0.00008 -0.00036 -3.09645 D12 1.14995 0.00000 -0.00044 -0.00000 -0.00044 1.14951 D13 2.87281 0.00001 0.00059 -0.00009 0.00050 2.87331 D14 -1.24332 -0.00000 0.00038 0.00005 0.00043 -1.24289 D15 0.79694 -0.00000 0.00034 0.00008 0.00042 0.79736 D16 -1.30283 0.00001 0.00039 -0.00012 0.00027 -1.30256 D17 0.86423 -0.00000 0.00018 0.00002 0.00020 0.86443 D18 2.90449 -0.00001 0.00013 0.00005 0.00018 2.90468 D19 0.72885 0.00001 0.00033 -0.00004 0.00030 0.72915 D20 2.89591 -0.00000 0.00012 0.00010 0.00022 2.89614 D21 -1.34701 -0.00001 0.00008 0.00013 0.00021 -1.34680 D22 -0.90879 -0.00001 -0.00091 0.00011 -0.00081 -0.90960 D23 -3.03225 0.00001 -0.00084 0.00014 -0.00070 -3.03296 D24 1.16842 0.00001 -0.00074 0.00007 -0.00068 1.16774 D25 -3.04936 -0.00003 -0.00111 0.00018 -0.00093 -3.05029 D26 1.11036 -0.00001 -0.00104 0.00021 -0.00083 1.10953 D27 -0.97216 -0.00001 -0.00094 0.00014 -0.00080 -0.97295 D28 1.19403 -0.00001 -0.00102 0.00027 -0.00076 1.19328 D29 -0.92943 0.00001 -0.00095 0.00030 -0.00065 -0.93008 D30 -3.01194 0.00001 -0.00085 0.00023 -0.00062 -3.01257 D31 2.15886 -0.00001 0.00395 -0.00040 0.00356 2.16242 D32 -1.27161 0.00001 0.00061 -0.00021 0.00039 -1.27122 D33 -1.97595 -0.00001 0.00384 -0.00039 0.00345 -1.97250 D34 0.87676 0.00001 0.00049 -0.00020 0.00029 0.87705 D35 0.09497 -0.00002 0.00374 -0.00032 0.00343 0.09840 D36 2.94769 0.00001 0.00040 -0.00013 0.00026 2.94795 D37 1.02660 -0.00001 -0.00037 0.00012 -0.00025 1.02635 D38 -3.11708 0.00001 -0.00013 0.00010 -0.00002 -3.11710 D39 -1.08921 0.00001 -0.00015 0.00013 -0.00002 -1.08924 D40 3.12702 0.00001 0.00030 -0.00003 0.00027 3.12730 D41 -1.05450 0.00000 0.00024 0.00013 0.00037 -1.05413 D42 1.03499 0.00000 0.00025 0.00006 0.00031 1.03530 D43 0.96271 -0.00001 0.00041 -0.00020 0.00021 0.96292 D44 3.06437 -0.00001 0.00035 -0.00005 0.00031 3.06468 D45 -1.12933 -0.00001 0.00036 -0.00011 0.00025 -1.12908 D46 -1.07904 0.00001 0.00035 -0.00018 0.00018 -1.07887 D47 1.02262 0.00000 0.00029 -0.00002 0.00028 1.02289 D48 3.11210 0.00000 0.00030 -0.00008 0.00022 3.11232 D49 -0.74063 0.00000 0.00081 -0.00017 0.00064 -0.74000 D50 1.43266 0.00001 0.00071 -0.00004 0.00066 1.43332 D51 -2.79552 0.00001 0.00092 -0.00015 0.00077 -2.79475 D52 0.96531 0.00000 0.00012 -0.00005 0.00008 0.96539 D53 3.07375 0.00000 0.00021 -0.00006 0.00015 3.07391 D54 -1.13101 -0.00000 0.00018 -0.00012 0.00006 -1.13095 D55 3.04618 0.00000 0.00013 -0.00013 0.00000 3.04618 D56 -1.12856 0.00000 0.00022 -0.00015 0.00007 -1.12849 D57 0.94986 -0.00000 0.00019 -0.00021 -0.00002 0.94984 D58 -1.11032 0.00000 0.00011 -0.00004 0.00008 -1.11025 D59 0.99812 0.00000 0.00020 -0.00005 0.00015 0.99827 D60 3.07655 -0.00000 0.00017 -0.00011 0.00005 3.07660 D61 -3.03086 0.00000 -0.00007 -0.00025 -0.00032 -3.03118 D62 1.14142 0.00000 0.00004 -0.00021 -0.00017 1.14125 D63 -0.96853 -0.00000 -0.00013 -0.00024 -0.00036 -0.96890 D64 2.96261 -0.00000 -0.00299 -0.00016 -0.00315 2.95946 D65 -0.18071 0.00001 -0.00246 0.00008 -0.00238 -0.18309 D66 0.11169 -0.00003 0.00036 -0.00034 0.00002 0.11171 D67 -3.03163 -0.00002 0.00088 -0.00010 0.00079 -3.03084 D68 -1.00015 -0.00001 0.00053 -0.00011 0.00041 -0.99974 D69 -3.12014 -0.00001 0.00029 -0.00002 0.00027 -3.11987 D70 1.09105 -0.00002 0.00047 -0.00014 0.00033 1.09138 D71 -3.00884 0.00002 0.00047 -0.00007 0.00040 -3.00844 D72 1.15436 0.00001 0.00023 0.00002 0.00025 1.15462 D73 -0.91764 0.00001 0.00041 -0.00010 0.00032 -0.91732 D74 1.15761 0.00002 0.00051 -0.00004 0.00047 1.15807 D75 -0.96238 0.00001 0.00027 0.00006 0.00033 -0.96205 D76 -3.03438 0.00001 0.00045 -0.00006 0.00039 -3.03399 D77 -1.27595 0.00003 0.00011 0.00005 0.00017 -1.27578 D78 1.83630 -0.00001 -0.00021 0.00005 -0.00015 1.83615 D79 0.80792 0.00003 0.00031 0.00004 0.00034 0.80826 D80 -2.36302 -0.00001 -0.00001 0.00004 0.00002 -2.36300 D81 2.92649 0.00001 0.00010 -0.00004 0.00007 2.92656 D82 -0.24444 -0.00003 -0.00022 -0.00003 -0.00025 -0.24469 D83 -1.42433 0.00002 0.00268 -0.00022 0.00246 -1.42186 D84 2.72705 0.00002 0.00267 -0.00025 0.00242 2.72947 D85 0.54252 -0.00000 0.00257 -0.00021 0.00235 0.54487 D86 3.03498 0.00001 -0.00050 0.00028 -0.00021 3.03477 D87 0.95205 0.00001 -0.00046 0.00027 -0.00019 0.95186 D88 -1.13524 0.00002 -0.00045 0.00030 -0.00015 -1.13538 D89 0.95355 -0.00001 -0.00057 0.00013 -0.00044 0.95312 D90 -1.12937 -0.00000 -0.00054 0.00012 -0.00042 -1.12979 D91 3.06653 0.00000 -0.00052 0.00015 -0.00037 3.06615 D92 -1.14782 -0.00001 -0.00067 0.00015 -0.00051 -1.14833 D93 3.05244 -0.00001 -0.00063 0.00015 -0.00049 3.05195 D94 0.96515 -0.00000 -0.00062 0.00017 -0.00045 0.96471 D95 -2.86890 -0.00000 0.00084 -0.00019 0.00066 -2.86825 D96 -0.74228 -0.00001 0.00076 -0.00005 0.00071 -0.74157 D97 1.33783 0.00001 0.00096 -0.00007 0.00089 1.33873 D98 2.45377 0.00002 0.01380 0.00467 0.01847 2.47225 D99 -1.78666 0.00003 0.01449 0.00493 0.01942 -1.76725 D100 0.32602 0.00002 0.01382 0.00473 0.01854 0.34456 D101 -0.68611 0.00001 0.01328 0.00443 0.01772 -0.66839 D102 1.35664 0.00002 0.01397 0.00469 0.01866 1.37530 D103 -2.81386 0.00001 0.01330 0.00448 0.01779 -2.79607 D104 3.10110 -0.00004 0.00015 -0.00013 0.00002 3.10112 D105 -0.01053 0.00000 0.00047 -0.00013 0.00034 -0.01019 D106 -2.90992 -0.00003 0.00238 -0.00057 0.00181 -2.90811 D107 -0.84428 -0.00004 0.00232 -0.00054 0.00177 -0.84250 D108 1.27506 -0.00003 0.00230 -0.00059 0.00171 1.27677 Item Value Threshold Converged? Maximum Force 0.000084 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.046222 0.010000 NO RMS Displacement 0.005231 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545480 0.000000 3 O 1.445319 2.468389 0.000000 4 C 1.536823 2.566890 2.354480 0.000000 5 C 2.536536 1.535660 2.874636 3.905742 0.000000 6 N 2.458012 1.453219 3.731755 3.077306 2.464081 7 C 2.428720 2.916123 1.423870 3.693135 2.511009 8 C 2.541592 3.909940 2.997232 1.535895 5.077681 9 O 2.434098 3.087599 2.654639 1.420758 4.354240 10 C 2.908237 2.519971 2.421947 4.250800 1.534810 11 O 3.758250 2.384375 4.154773 4.930250 1.421684 12 C 3.572933 2.484367 4.806717 3.767489 3.500013 13 C 3.684824 4.303383 2.315939 4.628027 3.917742 14 O 2.913285 3.501405 2.345127 4.284447 2.922323 15 C 3.900884 5.089481 4.331893 2.535588 6.400826 16 O 2.895273 4.188448 3.644503 2.389406 5.237694 17 C 4.797998 3.817073 6.128607 4.960893 4.626258 18 O 3.937815 2.843765 4.976537 3.893438 3.919272 19 O 4.209332 4.604687 2.855684 4.931632 4.315291 20 O 4.486485 5.291292 3.158804 5.383585 4.872020 21 O 4.897974 6.228623 5.214905 3.744672 7.431949 22 H 1.095401 2.179487 2.077844 2.163481 2.863255 23 H 2.168803 1.093952 2.796126 2.709362 2.158901 24 H 2.148120 2.680037 3.297103 1.094527 4.171331 25 H 2.815630 2.156579 3.269195 4.282824 1.102359 26 H 2.851495 2.116714 4.133776 3.633672 2.702240 27 H 2.770448 4.267239 2.669649 2.164398 5.206720 28 H 2.431856 3.180244 2.098383 1.926640 4.174047 29 H 3.903262 3.477040 3.361673 5.306316 2.175761 30 H 3.287897 2.784081 2.695334 4.361018 2.155154 31 H 4.470749 3.229887 4.710392 5.756469 1.950765 32 H 3.449027 4.303498 2.678662 4.624739 3.869829 33 H 4.171408 5.122764 4.891872 2.729598 6.550831 34 H 4.235297 5.348498 4.419563 2.829139 6.646321 35 H 3.830241 5.157232 4.432270 3.201861 6.190611 36 H 5.433297 4.570397 6.776459 5.305308 5.548600 37 H 5.479420 4.291262 6.720090 5.826942 4.798166 38 H 4.788108 4.028525 6.179792 5.024082 4.774023 39 H 5.072774 5.564955 3.667574 5.692673 5.272705 40 H 5.722107 6.972141 6.095029 4.457361 8.247548 6 7 8 9 10 6 N 0.000000 7 C 4.225521 0.000000 8 C 4.324029 4.313082 0.000000 9 O 3.849906 3.992508 2.437198 0.000000 10 C 3.808926 1.529550 5.259501 4.413846 0.000000 11 O 2.864272 3.775391 6.255849 5.195142 2.444092 12 C 1.376191 5.397742 5.092010 4.258182 4.819730 13 C 5.681550 1.543071 5.010689 4.604211 2.588088 14 O 4.510113 1.395076 4.628941 4.943566 2.374650 15 C 5.348510 5.711860 1.525039 2.905715 6.600768 16 O 4.271437 4.718086 1.423596 3.649356 5.651673 17 C 2.442546 6.657137 6.090087 5.616813 6.076296 18 O 2.284550 5.656818 5.330405 3.963289 5.008362 19 O 6.053950 2.415467 5.499711 4.515217 2.911899 20 O 6.592832 2.418301 5.463000 5.482614 3.608365 21 O 6.455196 6.493043 2.358739 4.245957 7.568699 22 H 2.663478 2.734683 2.643890 3.357551 3.372036 23 H 2.049211 3.369123 4.207651 2.711833 2.817866 24 H 2.655740 4.523881 2.145970 2.030138 4.843781 25 H 2.671021 2.764735 5.239615 5.009715 2.157919 26 H 1.011459 4.460604 4.641748 4.622863 4.122171 27 H 4.961518 3.899216 1.102633 2.729752 5.074179 28 H 4.237447 3.362011 2.748403 0.973277 3.903884 29 H 4.623922 2.156997 6.234459 5.500536 1.096610 30 H 4.141712 2.156851 5.493670 4.171414 1.093478 31 H 3.701279 4.053730 7.006643 6.046334 2.644293 32 H 5.315588 1.918388 4.674551 5.261013 3.182748 33 H 5.105071 6.272927 2.155922 3.166009 6.975523 34 H 5.789026 5.823139 2.167249 2.634870 6.678910 35 H 5.215107 5.498264 1.919593 4.320619 6.536219 36 H 3.264917 7.454525 6.376946 5.851570 6.934577 37 H 3.027407 7.067208 7.032947 6.402333 6.278402 38 H 2.575879 6.677354 5.951270 5.918644 6.252431 39 H 7.010855 3.246467 6.099869 5.209678 3.836687 40 H 7.103049 7.407269 3.201567 4.839367 8.433656 11 12 13 14 15 11 O 0.000000 12 C 3.426028 0.000000 13 C 5.018294 6.774851 0.000000 14 O 4.243471 5.830919 2.383323 0.000000 15 C 7.463392 5.821164 6.258058 6.130288 0.000000 16 O 6.445326 5.152528 5.622662 4.627983 2.409927 17 C 4.415709 1.522613 8.107003 6.874079 6.728363 18 O 3.700468 1.221304 6.874509 6.344852 5.881168 19 O 5.168283 6.952532 1.341385 3.575707 6.561413 20 O 6.034192 7.767380 1.211642 2.661537 6.699142 21 O 8.595833 7.031445 6.921039 6.696553 1.433475 22 H 4.158353 3.931497 4.056301 2.657596 4.107937 23 H 2.572666 2.509644 4.521911 4.260664 5.172590 24 H 4.999057 3.068357 5.604321 5.020519 2.769935 25 H 2.080023 3.874090 4.241850 2.609897 6.651376 26 H 3.166739 2.054119 5.984538 4.429262 5.753916 27 H 6.479099 5.855542 4.307811 4.231524 2.144647 28 H 5.096841 4.816312 3.749375 4.442579 3.422563 29 H 2.754366 5.635323 2.882436 2.589875 7.619181 30 H 2.653583 4.918916 2.779696 3.314538 6.684185 31 H 0.970000 4.306098 5.198750 4.361289 8.282468 32 H 5.201563 6.639934 2.311580 0.975950 6.132018 33 H 7.481694 5.363023 6.995398 6.684168 1.100466 34 H 7.651295 6.175434 6.172418 6.451336 1.096276 35 H 7.414858 6.038628 6.259165 5.344152 2.393182 36 H 5.341384 2.140071 8.852288 7.751378 6.776766 37 H 4.280577 2.145271 8.522044 7.274925 7.744945 38 H 4.774963 2.201668 8.176354 6.680018 6.658137 39 H 6.112300 7.908254 1.874312 4.250679 7.074091 40 H 9.354223 7.542628 7.825860 7.647856 1.965911 16 17 18 19 20 16 O 0.000000 17 C 5.867306 0.000000 18 O 5.687713 2.406641 0.000000 19 O 6.355286 8.387573 6.817740 0.000000 20 O 5.945888 9.034764 7.955471 2.256140 0.000000 21 O 2.696648 7.815123 7.212272 7.370773 7.133591 22 H 2.439917 4.896333 4.564835 4.850870 4.634696 23 H 4.773681 4.010014 2.359537 4.501122 5.626249 24 H 2.603754 4.110068 3.255981 5.887145 6.396237 25 H 5.111187 4.734748 4.561949 4.916574 4.990010 26 H 4.279385 2.537239 3.161333 6.540562 6.776138 27 H 2.081427 6.953961 6.052729 4.841648 4.613898 28 H 3.986299 6.241769 4.542326 3.583938 4.637664 29 H 6.525562 6.779732 5.882024 3.266587 3.702756 30 H 6.117101 6.293662 4.835858 2.568516 3.943712 31 H 7.130711 5.146423 4.631151 5.398335 6.130630 32 H 4.676107 7.686360 7.131401 3.636808 2.147033 33 H 2.699757 6.113835 5.420364 7.268196 7.536312 34 H 3.360367 7.223308 6.027454 6.265747 6.664223 35 H 0.973435 6.670512 6.553482 7.009848 6.449189 36 H 6.216209 1.092362 2.613820 9.057055 9.797983 37 H 6.824518 1.096078 2.849944 8.763616 9.479747 38 H 5.477774 1.095082 3.292766 8.623641 8.997542 39 H 6.993343 9.349757 7.744085 0.976635 2.305122 40 H 3.509109 8.247787 7.663729 8.205001 8.057109 21 22 23 24 25 21 O 0.000000 22 H 4.858669 0.000000 23 H 6.448415 3.070239 0.000000 24 H 4.013995 2.589598 2.798031 0.000000 25 H 7.534870 2.702910 3.057316 4.508207 0.000000 26 H 6.704072 2.655450 2.950444 3.231003 2.481764 27 H 2.630983 2.890844 4.561819 3.056679 5.372817 28 H 4.612145 3.394720 2.832572 2.797857 4.864448 29 H 8.518124 4.194141 3.820859 5.890249 2.478601 30 H 7.762047 4.013509 2.639258 4.958746 3.058085 31 H 9.358932 4.754416 3.495451 5.886021 2.292886 32 H 6.521298 3.135122 5.014966 5.460416 3.570557 33 H 2.094671 4.371930 5.168408 2.510355 6.804156 34 H 2.102876 4.670846 5.229217 3.204619 7.049384 35 H 2.138161 3.363915 5.709872 3.398742 6.031197 36 H 7.872752 5.598032 4.600660 4.333029 5.737560 37 H 8.854163 5.594748 4.443965 5.060373 4.901861 38 H 7.594336 4.639556 4.477437 4.188058 4.639044 39 H 7.777938 5.668560 5.447103 6.692006 5.827673 40 H 0.968092 5.719970 7.121521 4.579090 8.379982 26 27 28 29 30 26 H 0.000000 27 H 5.267333 0.000000 28 H 4.968888 2.653055 0.000000 29 H 4.791021 5.981058 4.948980 0.000000 30 H 4.669827 5.307005 3.605808 1.777079 0.000000 31 H 3.825625 7.147001 5.859664 2.547172 2.965324 32 H 5.230287 4.088761 4.692594 3.350229 4.004990 33 H 5.518845 3.056057 3.909943 8.021105 7.047385 34 H 6.335391 2.451935 3.067625 7.716211 6.594528 35 H 5.188988 2.394599 4.650205 7.387158 6.996726 36 H 3.483185 7.323647 6.588890 7.705161 7.053878 37 H 3.053799 7.833853 6.946653 6.852892 6.479121 38 H 2.264362 6.825972 6.527860 6.913771 6.640034 39 H 7.486508 5.325829 4.245015 4.058445 3.499849 40 H 7.377611 3.553132 5.292223 9.408397 8.576029 31 32 33 34 35 31 H 0.000000 32 H 5.314534 0.000000 33 H 8.351590 6.810558 0.000000 34 H 8.483357 6.439601 1.785142 0.000000 35 H 8.088194 5.252916 2.751702 3.410886 0.000000 36 H 6.118164 8.523142 6.023086 7.237715 6.940989 37 H 4.885000 8.150875 7.168866 8.198028 7.659091 38 H 5.428231 7.446879 6.061257 7.298243 6.230846 39 H 6.291665 4.128267 7.862084 6.703843 7.564131 40 H 10.152263 7.487708 2.275422 2.436641 2.907264 36 37 38 39 40 36 H 0.000000 37 H 1.767008 0.000000 38 H 1.784455 1.778380 0.000000 39 H 10.002018 9.737656 9.577363 0.000000 40 H 8.185194 9.313768 8.048478 8.594905 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124949 0.147217 -0.298616 2 6 0 0.559878 -1.296213 0.041763 3 8 0 -1.228340 0.402485 0.140010 4 6 0 0.964811 1.208767 0.429098 5 6 0 -0.483279 -2.310721 -0.449001 6 7 0 1.865992 -1.572048 -0.532540 7 6 0 -2.216351 -0.496190 -0.353572 8 6 0 0.781916 2.600240 -0.194863 9 8 0 0.657206 1.228830 1.816012 10 6 0 -1.879252 -1.929054 0.062106 11 8 0 -0.087512 -3.590963 0.025902 12 6 0 2.937420 -1.994269 0.220902 13 6 0 -3.516574 0.065622 0.258683 14 8 0 -2.332383 -0.454416 -1.743186 15 6 0 1.597508 3.661839 0.535590 16 8 0 1.205443 2.523065 -1.551806 17 6 0 4.138289 -2.466297 -0.587462 18 8 0 2.934782 -1.993060 1.442202 19 8 0 -3.631398 -0.163000 1.575445 20 8 0 -4.328635 0.680460 -0.397523 21 8 0 1.448080 4.862634 -0.232924 22 1 0 0.185876 0.313076 -1.379672 23 1 0 0.674798 -1.393508 1.125303 24 1 0 2.019885 0.931230 0.340885 25 1 0 -0.494250 -2.297234 -1.551223 26 1 0 1.913841 -1.697247 -1.535079 27 1 0 -0.282502 2.883035 -0.141564 28 1 0 -0.311684 1.154823 1.871178 29 1 0 -2.635470 -2.612051 -0.343113 30 1 0 -1.892395 -2.005428 1.152834 31 1 0 -0.684225 -4.249218 -0.363371 32 1 0 -2.896151 0.313772 -1.954211 33 1 0 2.652104 3.349605 0.572504 34 1 0 1.231931 3.787622 1.561433 35 1 0 1.316913 3.448761 -1.831514 36 1 0 5.050660 -2.135937 -0.085770 37 1 0 4.146165 -3.562200 -0.605365 38 1 0 4.140161 -2.101735 -1.620078 39 1 0 -4.461685 0.261734 1.865342 40 1 0 2.110250 5.501315 0.068439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2901640 0.2692753 0.1638128 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.9428416782 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34995994 A.U. after 9 cycles Convg = 0.7006D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000054095 RMS 0.000012208 Step number 41 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.47D+00 RLast= 4.63D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00025 0.00100 0.00219 0.00270 0.00313 Eigenvalues --- 0.00447 0.00523 0.00535 0.00593 0.00726 Eigenvalues --- 0.01012 0.01155 0.01314 0.01400 0.01724 Eigenvalues --- 0.02586 0.02733 0.02786 0.03094 0.03442 Eigenvalues --- 0.04154 0.04294 0.04356 0.04458 0.04699 Eigenvalues --- 0.04770 0.04932 0.05116 0.05236 0.05353 Eigenvalues --- 0.05782 0.05828 0.05850 0.06157 0.06361 Eigenvalues --- 0.06969 0.07299 0.07400 0.07662 0.07739 Eigenvalues --- 0.07956 0.08035 0.08466 0.09201 0.11160 Eigenvalues --- 0.11458 0.12054 0.13492 0.14621 0.15293 Eigenvalues --- 0.15552 0.15821 0.15957 0.15997 0.16023 Eigenvalues --- 0.16084 0.16184 0.16257 0.16436 0.16917 Eigenvalues --- 0.17396 0.17837 0.18250 0.19094 0.19610 Eigenvalues --- 0.19934 0.20304 0.21369 0.22304 0.23754 Eigenvalues --- 0.24324 0.24881 0.25232 0.26004 0.26534 Eigenvalues --- 0.27089 0.27586 0.28788 0.29411 0.31039 Eigenvalues --- 0.32002 0.34103 0.34247 0.34344 0.34395 Eigenvalues --- 0.34458 0.34537 0.34538 0.34572 0.34579 Eigenvalues --- 0.34652 0.34703 0.34721 0.35942 0.37308 Eigenvalues --- 0.37968 0.39372 0.40995 0.41450 0.41541 Eigenvalues --- 0.41864 0.42762 0.45549 0.51298 0.51339 Eigenvalues --- 0.51420 0.51542 0.52137 0.61259 0.64068 Eigenvalues --- 0.72487 0.82140 0.94028 1.009861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 3.54252 -2.30116 -2.81339 2.27533 1.48096 DIIS coeff's: -1.09334 -0.51326 0.74602 -0.09825 -0.05447 DIIS coeff's: 0.23960 -0.47096 0.11847 0.26081 0.13013 DIIS coeff's: -0.08697 -0.37720 0.09092 -0.01839 0.09901 DIIS coeff's: -0.10316 -0.05265 -0.00046 0.02294 -0.02305 Cosine: 0.726 > 0.500 Length: 3.451 GDIIS step was calculated using 25 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01519763 RMS(Int)= 0.00033135 Iteration 2 RMS(Cart)= 0.00034925 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92053 0.00001 -0.00052 -0.00003 -0.00055 2.91999 R2 2.73126 0.00002 0.00016 -0.00002 0.00015 2.73140 R3 2.90417 -0.00001 -0.00040 0.00007 -0.00033 2.90384 R4 2.07001 -0.00000 0.00010 -0.00001 0.00009 2.07010 R5 2.90198 0.00001 0.00030 -0.00001 0.00029 2.90227 R6 2.74619 -0.00000 -0.00040 0.00004 -0.00036 2.74582 R7 2.06727 0.00000 -0.00010 0.00001 -0.00008 2.06719 R8 2.69072 -0.00003 0.00056 0.00001 0.00057 2.69130 R9 2.90242 -0.00000 -0.00016 0.00008 -0.00007 2.90235 R10 2.68484 -0.00001 0.00018 -0.00007 0.00011 2.68495 R11 2.06836 0.00000 0.00012 0.00004 0.00016 2.06852 R12 2.90037 0.00001 -0.00007 0.00009 0.00002 2.90039 R13 2.68659 -0.00000 -0.00012 0.00004 -0.00009 2.68651 R14 2.08316 0.00000 0.00003 -0.00002 0.00000 2.08316 R15 2.60063 -0.00002 0.00054 0.00006 0.00059 2.60122 R16 1.91138 0.00001 0.00011 0.00007 0.00018 1.91156 R17 2.89043 -0.00003 -0.00023 0.00020 -0.00003 2.89040 R18 2.91598 -0.00003 -0.00015 0.00005 -0.00009 2.91589 R19 2.63631 -0.00000 -0.00040 0.00002 -0.00038 2.63593 R20 2.88191 -0.00002 -0.00001 -0.00003 -0.00005 2.88186 R21 2.69021 -0.00000 0.00001 -0.00002 -0.00001 2.69020 R22 2.08367 0.00000 -0.00006 0.00001 -0.00006 2.08362 R23 1.83923 -0.00001 0.00004 -0.00002 0.00002 1.83924 R24 2.07229 0.00000 -0.00008 0.00008 -0.00000 2.07229 R25 2.06637 -0.00000 0.00004 -0.00007 -0.00003 2.06635 R26 1.83303 -0.00000 -0.00003 0.00001 -0.00002 1.83302 R27 2.87732 0.00001 -0.00023 0.00011 -0.00012 2.87720 R28 2.30793 0.00002 -0.00024 -0.00001 -0.00025 2.30768 R29 2.53485 0.00000 -0.00012 0.00005 -0.00006 2.53479 R30 2.28967 0.00002 -0.00008 0.00002 -0.00006 2.28961 R31 1.84428 0.00001 -0.00007 0.00005 -0.00001 1.84426 R32 2.70888 -0.00004 -0.00015 -0.00001 -0.00017 2.70871 R33 2.07958 0.00001 0.00007 0.00000 0.00007 2.07965 R34 2.07166 0.00000 -0.00001 -0.00000 -0.00001 2.07166 R35 1.83953 -0.00001 -0.00001 -0.00003 -0.00004 1.83949 R36 2.06426 -0.00000 -0.00030 -0.00004 -0.00033 2.06393 R37 2.07129 0.00000 0.00024 0.00004 0.00028 2.07156 R38 2.06940 0.00000 0.00012 0.00001 0.00013 2.06954 R39 1.84557 0.00005 -0.00007 0.00009 0.00001 1.84558 R40 1.82943 0.00000 0.00002 -0.00001 0.00001 1.82944 A1 1.94080 -0.00000 -0.00088 0.00024 -0.00064 1.94016 A2 1.96823 0.00001 0.00057 -0.00025 0.00032 1.96855 A3 1.92103 0.00000 0.00065 -0.00004 0.00061 1.92165 A4 1.81934 -0.00000 0.00026 -0.00004 0.00021 1.81955 A5 1.90164 -0.00000 -0.00026 -0.00006 -0.00032 1.90132 A6 1.90957 -0.00000 -0.00040 0.00016 -0.00024 1.90933 A7 1.93420 -0.00001 -0.00061 0.00016 -0.00046 1.93374 A8 1.92109 0.00001 0.00033 -0.00010 0.00023 1.92131 A9 1.90792 -0.00000 0.00045 0.00002 0.00047 1.90839 A10 1.93782 0.00000 0.00091 0.00009 0.00101 1.93882 A11 1.90619 0.00000 0.00009 -0.00019 -0.00010 1.90609 A12 1.85473 -0.00000 -0.00119 0.00002 -0.00117 1.85356 A13 2.01865 0.00000 -0.00003 -0.00010 -0.00014 2.01852 A14 1.94803 0.00001 -0.00001 0.00007 0.00006 1.94808 A15 1.93229 0.00000 0.00033 -0.00014 0.00019 1.93248 A16 1.88965 -0.00000 -0.00046 0.00010 -0.00037 1.88929 A17 1.93692 -0.00001 -0.00013 0.00003 -0.00010 1.93682 A18 1.88785 0.00001 -0.00013 -0.00006 -0.00018 1.88767 A19 1.86603 -0.00000 0.00040 -0.00000 0.00040 1.86642 A20 1.92531 -0.00000 -0.00030 -0.00002 -0.00032 1.92499 A21 1.87450 0.00001 -0.00001 0.00015 0.00014 1.87464 A22 1.89464 -0.00000 -0.00026 0.00005 -0.00021 1.89443 A23 1.94539 -0.00001 -0.00035 0.00009 -0.00025 1.94514 A24 1.89745 0.00000 0.00079 -0.00009 0.00069 1.89814 A25 1.92601 -0.00000 0.00011 -0.00017 -0.00007 1.92594 A26 2.14315 0.00001 -0.00031 -0.00008 -0.00039 2.14275 A27 2.04623 0.00001 0.00011 0.00012 0.00022 2.04645 A28 2.05765 -0.00001 -0.00014 0.00001 -0.00014 2.05751 A29 1.92210 0.00001 0.00030 0.00003 0.00034 1.92244 A30 1.78990 -0.00002 -0.00129 -0.00008 -0.00135 1.78855 A31 1.96503 0.00001 0.00064 -0.00003 0.00062 1.96565 A32 2.00308 0.00000 0.00079 0.00013 0.00092 2.00400 A33 1.89345 -0.00001 -0.00086 0.00001 -0.00086 1.89259 A34 1.89045 0.00000 0.00047 -0.00007 0.00039 1.89085 A35 1.95238 -0.00000 0.00003 0.00005 0.00008 1.95246 A36 1.87831 0.00000 0.00001 -0.00012 -0.00011 1.87820 A37 1.90463 -0.00000 -0.00030 0.00003 -0.00026 1.90437 A38 1.91259 -0.00000 0.00008 -0.00004 0.00004 1.91263 A39 1.89081 0.00000 0.00011 0.00008 0.00019 1.89100 A40 1.92535 0.00000 0.00006 -0.00000 0.00006 1.92541 A41 1.84397 -0.00001 -0.00000 -0.00001 -0.00001 1.84396 A42 1.92081 0.00000 0.00008 0.00007 0.00014 1.92095 A43 1.92760 0.00000 0.00028 0.00002 0.00031 1.92791 A44 1.90259 -0.00001 -0.00028 -0.00016 -0.00044 1.90215 A45 1.90822 -0.00001 -0.00016 0.00004 -0.00012 1.90809 A46 1.91119 0.00000 0.00005 0.00006 0.00012 1.91131 A47 1.89315 0.00000 0.00002 -0.00003 -0.00001 1.89314 A48 1.88157 -0.00000 -0.00004 0.00011 0.00007 1.88164 A49 2.00257 -0.00000 -0.00087 -0.00014 -0.00101 2.00156 A50 2.14778 -0.00000 0.00017 -0.00001 0.00016 2.14794 A51 2.13284 0.00001 0.00070 0.00015 0.00085 2.13369 A52 1.98184 -0.00005 -0.00065 -0.00008 -0.00074 1.98110 A53 2.13483 0.00001 0.00044 0.00008 0.00051 2.13535 A54 2.16610 0.00004 0.00019 -0.00001 0.00017 2.16627 A55 1.86188 -0.00004 0.00036 -0.00021 0.00016 1.86204 A56 1.84480 -0.00002 -0.00009 -0.00005 -0.00014 1.84465 A57 1.90823 0.00000 -0.00004 0.00002 -0.00003 1.90820 A58 1.92808 -0.00000 -0.00000 -0.00006 -0.00006 1.92802 A59 1.93430 0.00001 -0.00006 0.00009 0.00002 1.93433 A60 1.95067 0.00002 0.00019 0.00005 0.00023 1.95090 A61 1.89730 0.00000 0.00001 -0.00004 -0.00003 1.89728 A62 1.83010 0.00002 0.00016 0.00006 0.00023 1.83032 A63 1.89774 0.00000 0.00016 -0.00004 0.00012 1.89786 A64 1.90107 0.00000 0.00066 0.00016 0.00082 1.90189 A65 1.98097 -0.00000 -0.00142 -0.00024 -0.00166 1.97931 A66 1.87956 0.00000 0.00101 0.00010 0.00110 1.88066 A67 1.90812 -0.00000 0.00056 0.00008 0.00064 1.90876 A68 1.89383 -0.00000 -0.00084 -0.00005 -0.00089 1.89294 A69 1.86506 0.00001 0.00012 0.00006 0.00019 1.86525 A70 1.89068 0.00000 0.00004 0.00000 0.00004 1.89072 D1 0.88642 -0.00000 0.00291 -0.00032 0.00259 0.88901 D2 3.03680 -0.00000 0.00387 -0.00016 0.00371 3.04051 D3 -1.21542 -0.00000 0.00289 -0.00019 0.00270 -1.21272 D4 2.92283 -0.00000 0.00301 -0.00037 0.00264 2.92547 D5 -1.20998 -0.00000 0.00398 -0.00022 0.00376 -1.20622 D6 0.82098 -0.00000 0.00299 -0.00024 0.00275 0.82373 D7 -1.22261 -0.00000 0.00337 -0.00037 0.00300 -1.21961 D8 0.92777 0.00000 0.00434 -0.00022 0.00412 0.93189 D9 2.95873 0.00000 0.00335 -0.00024 0.00311 2.96184 D10 -0.97089 0.00000 -0.00148 0.00025 -0.00123 -0.97212 D11 -3.09645 -0.00001 -0.00185 0.00045 -0.00140 -3.09785 D12 1.14951 -0.00000 -0.00140 0.00031 -0.00108 1.14842 D13 2.87331 0.00001 0.00239 -0.00014 0.00226 2.87557 D14 -1.24289 -0.00000 0.00246 -0.00015 0.00231 -1.24058 D15 0.79736 -0.00000 0.00285 -0.00017 0.00268 0.80004 D16 -1.30256 0.00001 0.00180 -0.00001 0.00179 -1.30077 D17 0.86443 -0.00000 0.00186 -0.00002 0.00184 0.86627 D18 2.90468 -0.00000 0.00226 -0.00004 0.00221 2.90689 D19 0.72915 0.00000 0.00145 -0.00003 0.00142 0.73057 D20 2.89614 -0.00001 0.00152 -0.00004 0.00148 2.89761 D21 -1.34680 -0.00001 0.00191 -0.00006 0.00185 -1.34496 D22 -0.90960 0.00000 -0.00235 0.00040 -0.00195 -0.91155 D23 -3.03296 0.00001 -0.00174 0.00020 -0.00154 -3.03450 D24 1.16774 0.00001 -0.00172 0.00030 -0.00142 1.16632 D25 -3.05029 -0.00000 -0.00298 0.00036 -0.00262 -3.05291 D26 1.10953 -0.00000 -0.00237 0.00016 -0.00221 1.10732 D27 -0.97295 -0.00000 -0.00235 0.00026 -0.00209 -0.97504 D28 1.19328 -0.00000 -0.00211 0.00039 -0.00172 1.19156 D29 -0.93008 0.00000 -0.00151 0.00020 -0.00131 -0.93139 D30 -3.01257 -0.00000 -0.00149 0.00030 -0.00119 -3.01376 D31 2.16242 -0.00002 0.02074 -0.00038 0.02036 2.18278 D32 -1.27122 0.00001 0.01926 -0.00017 0.01910 -1.25212 D33 -1.97250 -0.00002 0.02081 -0.00019 0.02062 -1.95188 D34 0.87705 0.00001 0.01934 0.00002 0.01936 0.89641 D35 0.09840 -0.00002 0.02071 -0.00036 0.02035 0.11875 D36 2.94795 0.00001 0.01924 -0.00015 0.01909 2.96704 D37 1.02635 0.00000 -0.00060 -0.00009 -0.00070 1.02565 D38 -3.11710 0.00000 -0.00028 0.00003 -0.00023 -3.11733 D39 -1.08924 0.00000 -0.00016 -0.00010 -0.00026 -1.08950 D40 3.12730 -0.00000 -0.00083 0.00022 -0.00062 3.12668 D41 -1.05413 -0.00000 -0.00071 0.00012 -0.00059 -1.05472 D42 1.03530 0.00000 -0.00079 0.00006 -0.00073 1.03456 D43 0.96292 -0.00000 -0.00116 0.00032 -0.00083 0.96208 D44 3.06468 -0.00001 -0.00103 0.00022 -0.00081 3.06386 D45 -1.12908 -0.00000 -0.00112 0.00017 -0.00095 -1.13003 D46 -1.07887 0.00000 -0.00149 0.00034 -0.00115 -1.08001 D47 1.02289 -0.00000 -0.00137 0.00024 -0.00113 1.02177 D48 3.11232 0.00000 -0.00145 0.00019 -0.00127 3.11105 D49 -0.74000 -0.00000 0.00179 -0.00026 0.00152 -0.73848 D50 1.43332 -0.00000 0.00191 -0.00025 0.00166 1.43499 D51 -2.79475 0.00000 0.00193 -0.00031 0.00162 -2.79313 D52 0.96539 -0.00000 0.00011 -0.00019 -0.00008 0.96531 D53 3.07391 -0.00000 0.00015 -0.00009 0.00006 3.07397 D54 -1.13095 -0.00000 0.00018 -0.00021 -0.00004 -1.13099 D55 3.04618 0.00001 -0.00032 0.00004 -0.00027 3.04590 D56 -1.12849 0.00000 -0.00028 0.00015 -0.00013 -1.12862 D57 0.94984 0.00001 -0.00025 0.00002 -0.00023 0.94961 D58 -1.11025 0.00000 0.00013 -0.00018 -0.00005 -1.11030 D59 0.99827 -0.00000 0.00017 -0.00008 0.00009 0.99836 D60 3.07660 0.00000 0.00019 -0.00020 -0.00001 3.07659 D61 -3.03118 -0.00000 0.00222 -0.00038 0.00184 -3.02934 D62 1.14125 -0.00000 0.00280 -0.00051 0.00229 1.14354 D63 -0.96890 -0.00000 0.00196 -0.00033 0.00163 -0.96727 D64 2.95946 0.00001 -0.00329 0.00004 -0.00325 2.95621 D65 -0.18309 0.00001 -0.00181 0.00023 -0.00159 -0.18468 D66 0.11171 -0.00002 -0.00185 -0.00019 -0.00204 0.10967 D67 -3.03084 -0.00002 -0.00037 -0.00000 -0.00038 -3.03122 D68 -0.99974 -0.00000 0.00142 -0.00008 0.00134 -0.99840 D69 -3.11987 -0.00001 0.00111 -0.00017 0.00095 -3.11892 D70 1.09138 -0.00001 0.00116 -0.00019 0.00097 1.09234 D71 -3.00844 0.00001 0.00233 -0.00008 0.00225 -3.00619 D72 1.15462 0.00001 0.00202 -0.00017 0.00185 1.15647 D73 -0.91732 0.00001 0.00207 -0.00019 0.00187 -0.91545 D74 1.15807 0.00001 0.00184 -0.00008 0.00176 1.15984 D75 -0.96205 0.00000 0.00154 -0.00017 0.00137 -0.96069 D76 -3.03399 0.00000 0.00158 -0.00020 0.00139 -3.03260 D77 -1.27578 0.00001 0.00002 -0.00025 -0.00022 -1.27601 D78 1.83615 -0.00001 -0.00195 -0.00023 -0.00217 1.83398 D79 0.80826 0.00002 -0.00001 -0.00020 -0.00022 0.80803 D80 -2.36300 -0.00001 -0.00198 -0.00017 -0.00217 -2.36517 D81 2.92656 0.00001 -0.00027 -0.00016 -0.00042 2.92614 D82 -0.24469 -0.00001 -0.00224 -0.00013 -0.00237 -0.24706 D83 -1.42186 0.00001 0.00884 -0.00013 0.00870 -1.41316 D84 2.72947 -0.00000 0.00863 -0.00016 0.00847 2.73794 D85 0.54487 -0.00001 0.00791 -0.00027 0.00763 0.55251 D86 3.03477 -0.00000 -0.00006 -0.00004 -0.00010 3.03467 D87 0.95186 0.00000 0.00009 -0.00012 -0.00003 0.95183 D88 -1.13538 0.00000 0.00011 -0.00005 0.00006 -1.13533 D89 0.95312 -0.00000 -0.00015 0.00011 -0.00004 0.95308 D90 -1.12979 0.00000 0.00000 0.00003 0.00003 -1.12976 D91 3.06615 0.00000 0.00002 0.00010 0.00012 3.06627 D92 -1.14833 -0.00000 -0.00034 0.00009 -0.00025 -1.14858 D93 3.05195 -0.00000 -0.00019 0.00001 -0.00018 3.05177 D94 0.96471 0.00000 -0.00017 0.00008 -0.00009 0.96461 D95 -2.86825 -0.00000 0.00041 -0.00042 -0.00002 -2.86826 D96 -0.74157 -0.00000 0.00050 -0.00046 0.00004 -0.74153 D97 1.33873 -0.00000 0.00072 -0.00038 0.00034 1.33906 D98 2.47225 0.00001 0.03193 0.00366 0.03559 2.50784 D99 -1.76725 0.00002 0.03360 0.00384 0.03744 -1.72981 D100 0.34456 0.00002 0.03206 0.00374 0.03579 0.38036 D101 -0.66839 0.00001 0.03047 0.00347 0.03394 -0.63445 D102 1.37530 0.00002 0.03213 0.00365 0.03579 1.41109 D103 -2.79607 0.00001 0.03060 0.00355 0.03414 -2.76193 D104 3.10112 -0.00003 -0.00182 -0.00012 -0.00193 3.09919 D105 -0.01019 -0.00001 0.00020 -0.00014 0.00005 -0.01014 D106 -2.90811 -0.00004 -0.00386 -0.00086 -0.00472 -2.91283 D107 -0.84250 -0.00004 -0.00400 -0.00082 -0.00483 -0.84733 D108 1.27677 -0.00003 -0.00391 -0.00078 -0.00469 1.27208 Item Value Threshold Converged? Maximum Force 0.000054 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.117839 0.010000 NO RMS Displacement 0.015197 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545190 0.000000 3 O 1.445395 2.467667 0.000000 4 C 1.536647 2.566777 2.354592 0.000000 5 C 2.536022 1.535815 2.874556 3.905720 0.000000 6 N 2.457810 1.453027 3.731417 3.075201 2.464903 7 C 2.428937 2.915949 1.424173 3.693449 2.511132 8 C 2.541465 3.910036 2.996227 1.535856 5.077037 9 O 2.434158 3.086478 2.655990 1.420816 4.354977 10 C 2.908402 2.519823 2.422468 4.251813 1.534818 11 O 3.757956 2.384591 4.154737 4.930859 1.421638 12 C 3.580700 2.484204 4.810921 3.781712 3.491824 13 C 3.684031 4.302188 2.314878 4.626989 3.918085 14 O 2.914112 3.502457 2.345695 4.284740 2.922546 15 C 3.900746 5.089675 4.330980 2.535607 6.400572 16 O 2.895425 4.189581 3.643459 2.389274 5.236970 17 C 4.802176 3.816063 6.130678 4.969709 4.618939 18 O 3.951938 2.843741 4.984884 3.922333 3.905096 19 O 4.207410 4.601577 2.853845 4.929990 4.314407 20 O 4.485230 5.290476 3.157004 5.380960 4.873272 21 O 4.897646 6.228753 5.213364 3.744487 7.431092 22 H 1.095450 2.179714 2.077717 2.163187 2.861701 23 H 2.168860 1.093908 2.794397 2.710874 2.158931 24 H 2.147757 2.680813 3.297336 1.094612 4.171577 25 H 2.814214 2.156558 3.269001 4.281164 1.102362 26 H 2.843230 2.116750 4.129216 3.619077 2.710665 27 H 2.769781 4.266187 2.667721 2.164146 5.205108 28 H 2.431442 3.177316 2.099620 1.926687 4.173371 29 H 3.903176 3.477123 3.362076 5.307002 2.175993 30 H 3.288670 2.783488 2.696386 4.363350 2.154829 31 H 4.470301 3.230023 4.710953 5.756904 1.950765 32 H 3.444603 4.301078 2.675394 4.618803 3.869275 33 H 4.171443 5.123613 4.891373 2.729621 6.551144 34 H 4.234902 5.347893 4.418659 2.829099 6.645964 35 H 3.830363 5.158302 4.431046 3.201839 6.189750 36 H 5.457148 4.575952 6.794484 5.340089 5.541459 37 H 5.466159 4.276701 6.705213 5.829031 4.767385 38 H 4.785693 4.032038 6.179472 5.009427 4.787542 39 H 5.070160 5.561521 3.664969 5.689470 5.272284 40 H 5.722524 6.973382 6.093364 4.457790 8.247749 6 7 8 9 10 6 N 0.000000 7 C 4.226597 0.000000 8 C 4.324054 4.311979 0.000000 9 O 3.845105 3.994443 2.437131 0.000000 10 C 3.809335 1.529536 5.259191 4.416526 0.000000 11 O 2.864203 3.775284 6.255891 5.196267 2.443854 12 C 1.376505 5.397413 5.110003 4.266496 4.812958 13 C 5.681350 1.543021 5.007824 4.604904 2.588794 14 O 4.513796 1.394872 4.627946 4.945255 2.373746 15 C 5.347729 5.710936 1.525015 2.905241 6.600975 16 O 4.274174 4.716548 1.423590 3.649231 5.650788 17 C 2.441962 6.655893 6.103615 5.621043 6.069978 18 O 2.284818 5.655553 5.363595 3.986470 4.995855 19 O 6.050866 2.414813 5.496673 4.515213 2.912001 20 O 6.593588 2.418564 5.457861 5.481492 3.609767 21 O 6.455510 6.491136 2.358522 4.245510 7.567881 22 H 2.665667 2.734095 2.644083 3.357666 3.370871 23 H 2.048142 3.367474 4.208724 2.711433 2.816725 24 H 2.653163 4.524245 2.145860 2.030541 4.845167 25 H 2.672851 2.765511 5.237482 5.009199 2.158444 26 H 1.011552 4.462204 4.626848 4.609776 4.128231 27 H 4.961033 3.897100 1.102604 2.729852 5.072697 28 H 4.232090 3.363679 2.749133 0.973285 3.905319 29 H 4.624966 2.156896 6.233587 5.503280 1.096609 30 H 4.140626 2.156913 5.494703 4.175509 1.093464 31 H 3.701017 4.054351 7.006197 6.048222 2.645095 32 H 5.315034 1.918311 4.666044 5.257852 3.183547 33 H 5.104331 6.272526 2.155910 3.165270 6.976402 34 H 5.786657 5.822405 2.167180 2.634299 6.679321 35 H 5.217937 5.496368 1.919734 4.320583 6.535059 36 H 3.273031 7.464179 6.425620 5.872697 6.928956 37 H 3.011695 7.042503 7.034465 6.410547 6.251157 38 H 2.579331 6.685262 5.937463 5.900018 6.263698 39 H 7.007439 3.246059 6.094955 5.207642 3.837384 40 H 7.104905 7.405344 3.201869 4.838325 8.433228 11 12 13 14 15 11 O 0.000000 12 C 3.409951 0.000000 13 C 5.018518 6.773554 0.000000 14 O 4.243275 5.832914 2.383459 0.000000 15 C 7.464071 5.841647 6.255075 6.129285 0.000000 16 O 6.445355 5.173491 5.619596 4.626428 2.409933 17 C 4.402469 1.522548 8.105099 6.874878 6.744588 18 O 3.672352 1.221173 6.872284 6.345687 5.921068 19 O 5.167297 6.947449 1.341351 3.575301 6.558376 20 O 6.035501 7.767773 1.211610 2.662724 6.693286 21 O 8.595894 7.053242 6.916883 6.694534 1.433387 22 H 4.157032 3.941513 4.055262 2.657709 4.108065 23 H 2.573404 2.509011 4.518601 4.260298 5.174194 24 H 5.000376 3.087430 5.603601 5.020391 2.770383 25 H 2.079937 3.867289 4.243336 2.611022 6.649399 26 H 3.179165 2.054391 5.985033 4.433148 5.737224 27 H 6.477925 5.869989 4.303802 4.229804 2.144748 28 H 5.095950 4.820088 3.750119 4.444405 3.422959 29 H 2.754413 5.626432 2.884068 2.588133 7.618878 30 H 2.652800 4.910561 2.779993 3.313794 6.685950 31 H 0.969991 4.288621 5.200668 4.360861 8.282732 32 H 5.201508 6.639847 2.314344 0.975943 6.123442 33 H 7.483172 5.385968 6.993076 6.683548 1.100505 34 H 7.651781 6.192777 6.169596 6.450558 1.096273 35 H 7.414796 6.060866 6.255533 5.342104 2.393385 36 H 5.315239 2.139974 8.860491 7.767887 6.831145 37 H 4.249283 2.145928 8.499681 7.242671 7.757618 38 H 4.791490 2.200512 8.181836 6.693859 6.637107 39 H 6.111883 7.903020 1.874413 4.250926 7.068591 40 H 9.355583 7.567447 7.820812 7.646208 1.965868 16 17 18 19 20 16 O 0.000000 17 C 5.884279 0.000000 18 O 5.722087 2.407025 0.000000 19 O 6.352150 8.382392 6.810840 0.000000 20 O 5.940822 9.034463 7.955427 2.256185 0.000000 21 O 2.696439 7.833507 7.252735 7.366840 7.126163 22 H 2.440229 4.902687 4.580395 4.848940 4.633487 23 H 4.775966 4.009721 2.358615 4.495576 5.623078 24 H 2.602949 4.121591 3.293916 5.886107 6.393868 25 H 5.108666 4.727609 4.550251 4.916893 4.992795 26 H 4.264972 2.536045 3.161563 6.539336 6.776905 27 H 2.081443 6.964844 6.080004 4.837618 4.607477 28 H 3.986948 6.242856 4.556109 3.583452 4.637053 29 H 6.523791 6.771447 5.865130 3.268287 3.705579 30 H 6.117553 6.286317 4.820903 2.568156 3.944361 31 H 7.129528 5.130448 4.600980 5.399808 6.133812 32 H 4.666231 7.684593 7.132005 3.639103 2.151693 33 H 2.699751 6.132234 5.465108 7.265754 7.531282 34 H 3.360340 7.236648 6.064259 6.262806 6.658422 35 H 0.973416 6.689350 6.590422 7.006370 6.443102 36 H 6.274691 1.092185 2.606108 9.056459 9.811399 37 H 6.820574 1.096224 2.864357 8.745792 9.455084 38 H 5.468765 1.095152 3.288309 8.624505 9.004590 39 H 6.988743 9.344479 7.737116 0.976641 2.305419 40 H 3.510851 8.270048 7.708372 8.199790 8.048476 21 22 23 24 25 21 O 0.000000 22 H 4.858718 0.000000 23 H 6.449698 3.070784 0.000000 24 H 4.013995 2.588299 2.802208 0.000000 25 H 7.532354 2.700087 3.057283 4.505961 0.000000 26 H 6.687644 2.646985 2.950860 3.213026 2.491272 27 H 2.631033 2.890879 4.560852 3.056451 5.370325 28 H 4.612751 3.394992 2.828470 2.797989 4.863463 29 H 8.516554 4.192423 3.820057 5.891189 2.479528 30 H 7.762784 4.013116 2.637474 4.961842 3.058220 31 H 9.358297 4.752230 3.496348 5.886659 2.292281 32 H 6.511224 3.129189 5.011572 5.453823 3.570581 33 H 2.094640 4.371973 5.171422 2.510856 6.802353 34 H 2.102957 4.670827 5.229669 3.205326 7.047551 35 H 2.138172 3.364244 5.712092 3.398158 6.028538 36 H 7.934412 5.630238 4.599481 4.374064 5.735943 37 H 8.863925 5.574113 4.443626 5.069299 4.860505 38 H 7.575566 4.641593 4.477316 4.167330 4.656963 39 H 7.771468 5.666284 5.440842 6.689472 5.828778 40 H 0.968100 5.721225 7.123789 4.580619 8.378722 26 27 28 29 30 26 H 0.000000 27 H 5.254366 0.000000 28 H 4.957717 2.654110 0.000000 29 H 4.799918 5.979062 4.950714 0.000000 30 H 4.674519 5.306662 3.608048 1.777058 0.000000 31 H 3.838669 7.145638 5.860045 2.548369 2.966121 32 H 5.228013 4.080056 4.690906 3.352516 4.005898 33 H 5.501034 3.056131 3.909918 8.021489 7.049945 34 H 6.319095 2.451983 3.067834 7.716334 6.596471 35 H 5.174425 2.394913 4.651126 7.384984 6.997000 36 H 3.494005 7.366831 6.604217 7.695008 7.042422 37 H 3.027631 7.830237 6.947567 6.819201 6.459744 38 H 2.273456 6.815368 6.513149 6.929643 6.647225 39 H 7.484869 5.319908 4.242686 4.061378 3.499722 40 H 7.362582 3.552610 5.291709 9.407242 8.576902 31 32 33 34 35 31 H 0.000000 32 H 5.315635 0.000000 33 H 8.352437 6.802207 0.000000 34 H 8.483910 6.432077 1.785153 0.000000 35 H 8.086833 5.242290 2.751824 3.411111 0.000000 36 H 6.087986 8.540190 6.082058 7.283578 7.004937 37 H 4.845147 8.116751 7.188063 8.213270 7.657342 38 H 5.447608 7.454248 6.036007 7.275451 6.220581 39 H 6.294202 4.131689 7.857268 6.698139 7.558960 40 H 10.152888 7.477661 2.276918 2.435054 2.909447 36 37 38 39 40 36 H 0.000000 37 H 1.767697 0.000000 38 H 1.784774 1.777987 0.000000 39 H 10.001802 9.720047 9.577413 0.000000 40 H 8.252251 9.331303 8.029400 8.586575 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120639 0.155575 -0.299192 2 6 0 0.610794 -1.269921 0.040395 3 8 0 -1.241336 0.357643 0.140535 4 6 0 0.919124 1.248596 0.428140 5 6 0 -0.391591 -2.323361 -0.453786 6 7 0 1.928228 -1.493694 -0.530202 7 6 0 -2.194228 -0.577969 -0.354337 8 6 0 0.679817 2.632505 -0.193456 9 8 0 0.614145 1.254793 1.815824 10 6 0 -1.801583 -1.997690 0.057612 11 8 0 0.053339 -3.588333 0.018378 12 6 0 3.007498 -1.897488 0.222722 13 6 0 -3.513826 -0.066660 0.260591 14 8 0 -2.313246 -0.538710 -1.743568 15 6 0 1.453443 3.724863 0.537248 16 8 0 1.103961 2.574087 -1.551137 17 6 0 4.225414 -2.320038 -0.587391 18 8 0 2.997503 -1.919013 1.443664 19 8 0 -3.617338 -0.302340 1.577012 20 8 0 -4.348773 0.520180 -0.392464 21 8 0 1.254896 4.919559 -0.229486 22 1 0 0.173974 0.324502 -1.380224 23 1 0 0.727417 -1.364434 1.123954 24 1 0 1.984213 1.013202 0.336755 25 1 0 -0.401891 -2.307599 -1.555987 26 1 0 1.986265 -1.598592 -1.534625 27 1 0 -0.395001 2.872164 -0.138103 28 1 0 -0.350751 1.140873 1.873109 29 1 0 -2.530698 -2.708453 -0.349523 30 1 0 -1.811720 -2.077505 1.148112 31 1 0 -0.515833 -4.268545 -0.374352 32 1 0 -2.900216 0.212214 -1.953433 33 1 0 2.519767 3.454960 0.572117 34 1 0 1.084752 3.834436 1.563832 35 1 0 1.178013 3.503779 -1.829934 36 1 0 5.126420 -2.004058 -0.057096 37 1 0 4.244935 -3.413859 -0.657262 38 1 0 4.237629 -1.907536 -1.601813 39 1 0 -4.461636 0.091584 1.869952 40 1 0 1.888555 5.585312 0.074596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2892695 0.2697855 0.1637272 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.7966366893 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34995475 A.U. after 11 cycles Convg = 0.7186D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000195121 RMS 0.000045309 Step number 42 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.48D+00 RLast= 1.02D-01 DXMaxT set to 8.84D-02 Eigenvalues --- 0.00028 0.00107 0.00218 0.00259 0.00307 Eigenvalues --- 0.00436 0.00515 0.00530 0.00580 0.00663 Eigenvalues --- 0.01015 0.01176 0.01322 0.01398 0.01621 Eigenvalues --- 0.02565 0.02742 0.02777 0.03075 0.03347 Eigenvalues --- 0.04154 0.04313 0.04374 0.04457 0.04592 Eigenvalues --- 0.04772 0.04938 0.05117 0.05236 0.05420 Eigenvalues --- 0.05799 0.05848 0.05891 0.06155 0.06449 Eigenvalues --- 0.06993 0.07312 0.07414 0.07685 0.07776 Eigenvalues --- 0.07961 0.08037 0.08497 0.09195 0.11147 Eigenvalues --- 0.11494 0.12106 0.13488 0.14602 0.15384 Eigenvalues --- 0.15563 0.15839 0.15960 0.16004 0.16036 Eigenvalues --- 0.16092 0.16184 0.16256 0.16433 0.16951 Eigenvalues --- 0.17395 0.17836 0.18254 0.19135 0.19693 Eigenvalues --- 0.19958 0.20396 0.21382 0.22401 0.23811 Eigenvalues --- 0.24331 0.24918 0.25246 0.26025 0.26561 Eigenvalues --- 0.27144 0.27619 0.28943 0.29627 0.31032 Eigenvalues --- 0.33208 0.34111 0.34245 0.34347 0.34396 Eigenvalues --- 0.34465 0.34535 0.34542 0.34571 0.34586 Eigenvalues --- 0.34665 0.34703 0.34878 0.36203 0.37210 Eigenvalues --- 0.38331 0.40290 0.41236 0.41458 0.41554 Eigenvalues --- 0.41899 0.43975 0.45783 0.51298 0.51337 Eigenvalues --- 0.51424 0.51539 0.52151 0.61273 0.64133 Eigenvalues --- 0.72669 0.82401 0.94034 1.009711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.58518 1.13933 -0.20806 -0.48257 -0.81725 DIIS coeff's: 0.29670 0.60380 0.52291 -0.92251 -0.20047 DIIS coeff's: 0.85207 -0.35600 -0.10467 -0.02884 0.09926 DIIS coeff's: 0.03848 -0.01738 Cosine: 0.888 > 0.500 Length: 1.278 GDIIS step was calculated using 17 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00956924 RMS(Int)= 0.00006667 Iteration 2 RMS(Cart)= 0.00008856 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91999 0.00019 0.00062 0.00013 0.00075 2.92073 R2 2.73140 -0.00012 -0.00009 -0.00007 -0.00016 2.73124 R3 2.90384 -0.00000 0.00026 0.00010 0.00036 2.90420 R4 2.07010 0.00001 -0.00014 -0.00001 -0.00015 2.06995 R5 2.90227 0.00010 -0.00003 -0.00005 -0.00009 2.90218 R6 2.74582 0.00004 0.00035 -0.00007 0.00028 2.74610 R7 2.06719 0.00004 0.00008 -0.00000 0.00007 2.06726 R8 2.69130 -0.00017 -0.00079 -0.00010 -0.00089 2.69041 R9 2.90235 0.00005 0.00000 0.00003 0.00003 2.90238 R10 2.68495 -0.00004 0.00004 -0.00004 0.00000 2.68495 R11 2.06852 -0.00005 -0.00013 -0.00001 -0.00014 2.06838 R12 2.90039 0.00020 0.00005 0.00017 0.00022 2.90060 R13 2.68651 -0.00002 0.00016 -0.00004 0.00012 2.68662 R14 2.08316 -0.00004 -0.00000 0.00002 0.00002 2.08318 R15 2.60122 -0.00004 -0.00052 0.00002 -0.00050 2.60072 R16 1.91156 -0.00001 -0.00016 0.00003 -0.00014 1.91142 R17 2.89040 -0.00018 -0.00041 0.00018 -0.00023 2.89018 R18 2.91589 0.00003 0.00024 -0.00003 0.00020 2.91609 R19 2.63593 0.00009 0.00069 -0.00013 0.00056 2.63648 R20 2.88186 -0.00001 -0.00006 0.00006 -0.00000 2.88186 R21 2.69020 0.00003 -0.00004 0.00005 0.00001 2.69021 R22 2.08362 0.00002 0.00007 -0.00001 0.00007 2.08368 R23 1.83924 -0.00001 -0.00004 -0.00000 -0.00004 1.83920 R24 2.07229 -0.00001 0.00002 0.00002 0.00004 2.07233 R25 2.06635 0.00001 0.00008 -0.00002 0.00006 2.06640 R26 1.83302 -0.00001 0.00002 0.00000 0.00002 1.83304 R27 2.87720 0.00006 -0.00011 0.00008 -0.00003 2.87717 R28 2.30768 0.00003 0.00025 0.00000 0.00025 2.30793 R29 2.53479 0.00011 -0.00011 0.00008 -0.00004 2.53475 R30 2.28961 -0.00002 -0.00000 0.00001 0.00001 2.28962 R31 1.84426 -0.00001 -0.00002 0.00002 0.00000 1.84426 R32 2.70871 -0.00002 0.00007 -0.00000 0.00007 2.70878 R33 2.07965 0.00001 -0.00004 0.00001 -0.00003 2.07962 R34 2.07166 0.00001 -0.00000 -0.00000 -0.00001 2.07165 R35 1.83949 -0.00000 0.00003 -0.00000 0.00003 1.83952 R36 2.06393 0.00000 0.00005 -0.00004 0.00001 2.06394 R37 2.07156 -0.00001 -0.00005 0.00003 -0.00002 2.07155 R38 2.06954 0.00001 -0.00002 0.00001 -0.00001 2.06953 R39 1.84558 0.00004 -0.00003 0.00004 0.00001 1.84560 R40 1.82944 0.00000 0.00000 0.00000 0.00000 1.82944 A1 1.94016 -0.00001 0.00047 0.00011 0.00058 1.94073 A2 1.96855 0.00009 -0.00019 -0.00012 -0.00031 1.96824 A3 1.92165 -0.00003 -0.00055 -0.00003 -0.00058 1.92106 A4 1.81955 -0.00005 -0.00005 0.00010 0.00005 1.81961 A5 1.90132 0.00003 0.00009 -0.00006 0.00003 1.90135 A6 1.90933 -0.00003 0.00027 0.00001 0.00028 1.90961 A7 1.93374 -0.00007 0.00029 -0.00001 0.00028 1.93402 A8 1.92131 -0.00003 0.00006 0.00008 0.00015 1.92146 A9 1.90839 -0.00001 -0.00036 -0.00005 -0.00041 1.90798 A10 1.93882 0.00009 -0.00110 0.00003 -0.00107 1.93775 A11 1.90609 -0.00002 0.00014 -0.00016 -0.00002 1.90607 A12 1.85356 0.00005 0.00100 0.00010 0.00110 1.85466 A13 2.01852 0.00009 -0.00021 -0.00005 -0.00027 2.01825 A14 1.94808 -0.00001 -0.00002 0.00006 0.00004 1.94813 A15 1.93248 -0.00000 -0.00005 -0.00005 -0.00010 1.93239 A16 1.88929 -0.00000 0.00015 0.00013 0.00028 1.88956 A17 1.93682 0.00001 -0.00032 0.00012 -0.00020 1.93662 A18 1.88767 0.00001 0.00073 -0.00010 0.00063 1.88830 A19 1.86642 -0.00001 -0.00048 -0.00017 -0.00065 1.86577 A20 1.92499 -0.00004 0.00046 -0.00001 0.00044 1.92543 A21 1.87464 0.00003 -0.00010 0.00006 -0.00004 1.87460 A22 1.89443 0.00001 0.00002 -0.00009 -0.00007 1.89436 A23 1.94514 0.00004 0.00011 0.00000 0.00011 1.94525 A24 1.89814 -0.00004 -0.00050 0.00008 -0.00042 1.89772 A25 1.92594 -0.00001 0.00002 -0.00004 -0.00002 1.92592 A26 2.14275 0.00008 0.00041 0.00004 0.00042 2.14317 A27 2.04645 -0.00002 0.00001 0.00001 -0.00001 2.04644 A28 2.05751 -0.00005 0.00023 -0.00003 0.00017 2.05768 A29 1.92244 0.00002 -0.00024 -0.00015 -0.00039 1.92205 A30 1.78855 0.00008 0.00111 -0.00012 0.00099 1.78954 A31 1.96565 -0.00010 -0.00033 -0.00005 -0.00038 1.96527 A32 2.00400 -0.00010 -0.00053 0.00004 -0.00049 2.00351 A33 1.89259 0.00013 0.00043 0.00017 0.00060 1.89319 A34 1.89085 -0.00003 -0.00045 0.00009 -0.00037 1.89048 A35 1.95246 0.00002 -0.00019 0.00004 -0.00014 1.95232 A36 1.87820 -0.00001 0.00046 -0.00004 0.00042 1.87862 A37 1.90437 0.00003 -0.00022 -0.00003 -0.00025 1.90412 A38 1.91263 0.00000 -0.00002 -0.00006 -0.00008 1.91255 A39 1.89100 -0.00003 0.00005 0.00001 0.00006 1.89106 A40 1.92541 -0.00000 -0.00009 0.00008 -0.00001 1.92540 A41 1.84396 0.00000 0.00011 -0.00003 0.00007 1.84403 A42 1.92095 0.00003 0.00015 0.00010 0.00024 1.92120 A43 1.92791 -0.00001 -0.00022 -0.00003 -0.00025 1.92766 A44 1.90215 0.00003 0.00033 -0.00004 0.00028 1.90243 A45 1.90809 -0.00002 0.00009 0.00003 0.00012 1.90822 A46 1.91131 -0.00003 -0.00011 -0.00014 -0.00025 1.91106 A47 1.89314 0.00000 -0.00024 0.00008 -0.00016 1.89298 A48 1.88164 -0.00004 -0.00021 -0.00003 -0.00023 1.88140 A49 2.00156 -0.00003 0.00038 -0.00014 0.00025 2.00181 A50 2.14794 -0.00001 -0.00033 -0.00001 -0.00035 2.14759 A51 2.13369 0.00004 -0.00005 0.00015 0.00010 2.13378 A52 1.98110 0.00010 0.00016 0.00004 0.00021 1.98131 A53 2.13535 -0.00009 -0.00005 -0.00009 -0.00013 2.13521 A54 2.16627 -0.00001 -0.00009 0.00005 -0.00004 2.16623 A55 1.86204 -0.00005 -0.00025 -0.00001 -0.00026 1.86178 A56 1.84465 -0.00002 0.00015 0.00002 0.00017 1.84483 A57 1.90820 0.00001 -0.00013 0.00001 -0.00012 1.90809 A58 1.92802 0.00001 0.00004 -0.00001 0.00003 1.92805 A59 1.93433 0.00000 -0.00012 0.00003 -0.00008 1.93425 A60 1.95090 0.00001 -0.00007 -0.00001 -0.00008 1.95081 A61 1.89728 -0.00000 0.00012 -0.00004 0.00007 1.89735 A62 1.83032 0.00000 -0.00026 0.00018 -0.00008 1.83024 A63 1.89786 -0.00000 0.00010 -0.00000 0.00009 1.89796 A64 1.90189 0.00002 -0.00021 0.00019 -0.00002 1.90187 A65 1.97931 -0.00001 0.00027 -0.00031 -0.00004 1.97926 A66 1.88066 0.00000 -0.00013 0.00018 0.00005 1.88071 A67 1.90876 -0.00000 -0.00012 0.00008 -0.00003 1.90873 A68 1.89294 -0.00001 0.00007 -0.00012 -0.00005 1.89289 A69 1.86525 -0.00000 0.00001 -0.00002 -0.00002 1.86523 A70 1.89072 0.00001 -0.00005 0.00004 -0.00001 1.89071 D1 0.88901 -0.00004 -0.00202 -0.00006 -0.00208 0.88694 D2 3.04051 -0.00000 -0.00318 0.00003 -0.00314 3.03737 D3 -1.21272 0.00003 -0.00214 0.00018 -0.00197 -1.21469 D4 2.92547 -0.00005 -0.00189 0.00007 -0.00182 2.92364 D5 -1.20622 -0.00001 -0.00304 0.00016 -0.00289 -1.20911 D6 0.82373 0.00002 -0.00201 0.00030 -0.00171 0.82202 D7 -1.21961 -0.00005 -0.00207 -0.00003 -0.00210 -1.22171 D8 0.93189 -0.00001 -0.00323 0.00006 -0.00317 0.92872 D9 2.96184 0.00002 -0.00220 0.00020 -0.00199 2.95984 D10 -0.97212 -0.00003 0.00014 -0.00020 -0.00006 -0.97218 D11 -3.09785 -0.00010 0.00014 -0.00018 -0.00004 -3.09789 D12 1.14842 -0.00005 -0.00019 -0.00021 -0.00040 1.14802 D13 2.87557 -0.00000 -0.00243 -0.00097 -0.00340 2.87217 D14 -1.24058 -0.00000 -0.00290 -0.00080 -0.00370 -1.24428 D15 0.80004 -0.00001 -0.00342 -0.00096 -0.00438 0.79566 D16 -1.30077 -0.00000 -0.00199 -0.00084 -0.00283 -1.30360 D17 0.86627 0.00000 -0.00246 -0.00067 -0.00313 0.86314 D18 2.90689 -0.00001 -0.00298 -0.00083 -0.00381 2.90308 D19 0.73057 -0.00000 -0.00179 -0.00085 -0.00264 0.72793 D20 2.89761 -0.00000 -0.00226 -0.00068 -0.00294 2.89467 D21 -1.34496 -0.00001 -0.00278 -0.00084 -0.00362 -1.34858 D22 -0.91155 0.00008 0.00241 0.00028 0.00269 -0.90886 D23 -3.03450 0.00003 0.00206 0.00025 0.00231 -3.03218 D24 1.16632 0.00002 0.00208 0.00031 0.00239 1.16871 D25 -3.05291 0.00011 0.00289 0.00016 0.00305 -3.04986 D26 1.10732 0.00006 0.00255 0.00013 0.00267 1.11000 D27 -0.97504 0.00005 0.00256 0.00019 0.00275 -0.97229 D28 1.19156 0.00001 0.00223 0.00011 0.00234 1.19390 D29 -0.93139 -0.00004 0.00189 0.00008 0.00197 -0.92943 D30 -3.01376 -0.00005 0.00190 0.00014 0.00205 -3.01171 D31 2.18278 -0.00003 -0.01999 -0.00035 -0.02034 2.16244 D32 -1.25212 -0.00000 -0.01774 -0.00025 -0.01799 -1.27011 D33 -1.95188 -0.00007 -0.02033 -0.00028 -0.02062 -1.97250 D34 0.89641 -0.00005 -0.01809 -0.00019 -0.01827 0.87814 D35 0.11875 -0.00002 -0.02016 -0.00040 -0.02056 0.09819 D36 2.96704 0.00001 -0.01791 -0.00030 -0.01821 2.94883 D37 1.02565 0.00006 0.00128 0.00018 0.00147 1.02712 D38 -3.11733 -0.00000 0.00118 0.00009 0.00127 -3.11606 D39 -1.08950 -0.00004 0.00113 0.00010 0.00123 -1.08827 D40 3.12668 -0.00001 0.00193 0.00000 0.00194 3.12862 D41 -1.05472 -0.00000 0.00209 -0.00007 0.00202 -1.05270 D42 1.03456 0.00000 0.00213 -0.00001 0.00211 1.03668 D43 0.96208 -0.00000 0.00225 -0.00007 0.00218 0.96426 D44 3.06386 0.00000 0.00241 -0.00015 0.00226 3.06613 D45 -1.13003 0.00001 0.00245 -0.00009 0.00236 -1.12768 D46 -1.08001 -0.00001 0.00257 0.00013 0.00270 -1.07731 D47 1.02177 -0.00000 0.00273 0.00006 0.00279 1.02455 D48 3.11105 0.00000 0.00277 0.00011 0.00288 3.11394 D49 -0.73848 -0.00002 0.00023 -0.00037 -0.00014 -0.73861 D50 1.43499 -0.00003 -0.00006 -0.00024 -0.00030 1.43469 D51 -2.79313 -0.00001 0.00036 -0.00039 -0.00003 -2.79316 D52 0.96531 -0.00002 -0.00077 -0.00011 -0.00088 0.96442 D53 3.07397 -0.00003 -0.00071 -0.00002 -0.00073 3.07324 D54 -1.13099 -0.00002 -0.00093 0.00003 -0.00090 -1.13189 D55 3.04590 0.00003 -0.00053 -0.00004 -0.00057 3.04533 D56 -1.12862 0.00001 -0.00046 0.00004 -0.00042 -1.12904 D57 0.94961 0.00002 -0.00068 0.00009 -0.00059 0.94902 D58 -1.11030 0.00002 -0.00077 -0.00003 -0.00080 -1.11110 D59 0.99836 0.00000 -0.00070 0.00005 -0.00065 0.99771 D60 3.07659 0.00001 -0.00092 0.00010 -0.00082 3.07577 D61 -3.02934 -0.00001 -0.00267 -0.00024 -0.00292 -3.03226 D62 1.14354 -0.00001 -0.00324 -0.00027 -0.00350 1.14004 D63 -0.96727 0.00001 -0.00269 -0.00034 -0.00303 -0.97030 D64 2.95621 0.00002 0.00037 -0.00036 0.00002 2.95623 D65 -0.18468 -0.00000 0.00033 -0.00016 0.00017 -0.18450 D66 0.10967 -0.00001 -0.00185 -0.00046 -0.00231 0.10736 D67 -3.03122 -0.00003 -0.00189 -0.00027 -0.00216 -3.03338 D68 -0.99840 0.00000 -0.00101 -0.00009 -0.00110 -0.99950 D69 -3.11892 0.00002 -0.00089 -0.00013 -0.00102 -3.11995 D70 1.09234 0.00004 -0.00059 -0.00016 -0.00076 1.09159 D71 -3.00619 -0.00004 -0.00192 0.00013 -0.00179 -3.00798 D72 1.15647 -0.00003 -0.00180 0.00009 -0.00171 1.15476 D73 -0.91545 -0.00001 -0.00150 0.00006 -0.00144 -0.91689 D74 1.15984 -0.00003 -0.00130 -0.00013 -0.00143 1.15841 D75 -0.96069 -0.00002 -0.00118 -0.00018 -0.00135 -0.96204 D76 -3.03260 0.00001 -0.00088 -0.00021 -0.00109 -3.03369 D77 -1.27601 -0.00007 0.00082 -0.00016 0.00067 -1.27534 D78 1.83398 -0.00002 0.00193 -0.00021 0.00173 1.83570 D79 0.80803 -0.00005 0.00098 -0.00039 0.00059 0.80862 D80 -2.36517 0.00000 0.00209 -0.00044 0.00165 -2.36352 D81 2.92614 0.00002 0.00085 -0.00008 0.00077 2.92691 D82 -0.24706 0.00007 0.00195 -0.00013 0.00182 -0.24524 D83 -1.41316 -0.00004 -0.00444 -0.00034 -0.00477 -1.41793 D84 2.73794 -0.00008 -0.00422 -0.00024 -0.00445 2.73349 D85 0.55251 -0.00002 -0.00355 -0.00045 -0.00400 0.54851 D86 3.03467 -0.00001 0.00028 -0.00001 0.00027 3.03494 D87 0.95183 -0.00001 0.00040 -0.00007 0.00033 0.95216 D88 -1.13533 -0.00002 0.00031 -0.00002 0.00029 -1.13503 D89 0.95308 -0.00001 -0.00016 0.00005 -0.00011 0.95297 D90 -1.12976 -0.00000 -0.00004 -0.00000 -0.00005 -1.12981 D91 3.06627 -0.00001 -0.00013 0.00005 -0.00008 3.06619 D92 -1.14858 0.00001 -0.00007 -0.00001 -0.00009 -1.14867 D93 3.05177 0.00002 0.00005 -0.00007 -0.00003 3.05174 D94 0.96461 0.00001 -0.00004 -0.00002 -0.00006 0.96455 D95 -2.86826 0.00000 0.00114 -0.00047 0.00067 -2.86759 D96 -0.74153 0.00002 0.00119 -0.00048 0.00071 -0.74082 D97 1.33906 -0.00002 0.00118 -0.00046 0.00072 1.33979 D98 2.50784 -0.00001 -0.00561 0.00476 -0.00085 2.50699 D99 -1.72981 -0.00000 -0.00583 0.00508 -0.00074 -1.73055 D100 0.38036 -0.00001 -0.00571 0.00487 -0.00084 0.37952 D101 -0.63445 0.00001 -0.00557 0.00457 -0.00100 -0.63545 D102 1.41109 0.00002 -0.00579 0.00489 -0.00090 1.41019 D103 -2.76193 0.00002 -0.00567 0.00467 -0.00100 -2.76293 D104 3.09919 0.00003 0.00137 -0.00027 0.00110 3.10029 D105 -0.01014 -0.00002 0.00024 -0.00022 0.00002 -0.01012 D106 -2.91283 -0.00003 0.00216 -0.00118 0.00098 -2.91185 D107 -0.84733 -0.00003 0.00203 -0.00113 0.00090 -0.84643 D108 1.27208 -0.00003 0.00205 -0.00117 0.00088 1.27296 Item Value Threshold Converged? Maximum Force 0.000195 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.063700 0.010000 NO RMS Displacement 0.009590 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545585 0.000000 3 O 1.445310 2.468417 0.000000 4 C 1.536838 2.567004 2.354729 0.000000 5 C 2.536552 1.535768 2.874760 3.905920 0.000000 6 N 2.458385 1.453174 3.731989 3.077271 2.464081 7 C 2.428263 2.916256 1.423703 3.693046 2.511343 8 C 2.541671 3.909935 2.998266 1.535871 5.077740 9 O 2.434237 3.088629 2.654414 1.420817 4.355450 10 C 2.907960 2.520269 2.421660 4.251160 1.534934 11 O 3.758349 2.384565 4.154521 4.930547 1.421699 12 C 3.573346 2.484389 4.806805 3.767649 3.500065 13 C 3.684338 4.303612 2.315525 4.627969 3.918237 14 O 2.912519 3.501343 2.345246 4.283629 2.922682 15 C 3.900893 5.089262 4.333305 2.535498 6.400871 16 O 2.894876 4.187862 3.644656 2.389656 5.236568 17 C 4.798747 3.816295 6.128794 4.962549 4.624142 18 O 3.937598 2.843737 4.975954 3.892813 3.919772 19 O 4.208448 4.604380 2.854512 4.931483 4.315196 20 O 4.485775 5.291504 3.158380 5.382855 4.872836 21 O 4.897981 6.228361 5.216383 3.744585 7.431848 22 H 1.095369 2.179577 2.077603 2.163499 2.862803 23 H 2.168934 1.093946 2.795854 2.709949 2.158906 24 H 2.148076 2.679381 3.297095 1.094539 4.170797 25 H 2.815846 2.156472 3.270120 4.282812 1.102371 26 H 2.851591 2.116823 4.134116 3.632887 2.702781 27 H 2.770731 4.267581 2.670958 2.164001 5.207383 28 H 2.431559 3.180717 2.097762 1.926724 4.174774 29 H 3.902872 3.477327 3.361416 5.306524 2.175927 30 H 3.288106 2.784719 2.695051 4.362219 2.155161 31 H 4.470709 3.230047 4.709843 5.756622 1.950670 32 H 3.445757 4.301857 2.676957 4.620895 3.869816 33 H 4.170948 5.121879 4.892767 2.729508 6.550035 34 H 4.235550 5.348640 4.421419 2.828850 6.647098 35 H 3.830083 5.156696 4.433056 3.202019 6.189705 36 H 5.448821 4.576078 6.788957 5.325872 5.548055 37 H 5.465772 4.277191 6.705979 5.821721 4.776398 38 H 4.786598 4.032110 6.179985 5.013673 4.785690 39 H 5.071697 5.564556 3.666289 5.692036 5.272805 40 H 5.722561 6.972428 6.096315 4.457695 8.247914 6 7 8 9 10 6 N 0.000000 7 C 4.225661 0.000000 8 C 4.323621 4.313246 0.000000 9 O 3.850711 3.992794 2.436977 0.000000 10 C 3.809090 1.529416 5.259856 4.415281 0.000000 11 O 2.864659 3.775486 6.256007 5.196506 2.444093 12 C 1.376240 5.397906 5.091791 4.259203 4.820094 13 C 5.681747 1.543127 5.011050 4.604308 2.588377 14 O 4.510045 1.395168 4.627971 4.943204 2.374394 15 C 5.347258 5.712638 1.525015 2.906028 6.601728 16 O 4.270957 4.716717 1.423595 3.649479 5.650396 17 C 2.441923 6.656341 6.091622 5.619188 6.074736 18 O 2.284481 5.656864 5.329470 3.963623 5.009204 19 O 6.053602 2.415052 5.500288 4.515336 2.911924 20 O 6.593037 2.418576 5.462471 5.481744 3.608885 21 O 6.453999 6.493684 2.358706 4.245931 7.569377 22 H 2.664377 2.733265 2.643583 3.357516 3.370755 23 H 2.049115 3.369226 4.208231 2.713533 2.818376 24 H 2.655046 4.523488 2.146291 2.030010 4.843528 25 H 2.670483 2.765828 5.239440 5.010678 2.158237 26 H 1.011480 4.460926 4.640293 4.623046 4.122593 27 H 4.961596 3.899917 1.102638 2.728387 5.074968 28 H 4.237730 3.362079 2.748860 0.973265 3.904940 29 H 4.624041 2.156895 6.234530 5.501963 1.096627 30 H 4.142226 2.156646 5.495006 4.173811 1.093493 31 H 3.701950 4.053434 7.006663 6.047393 2.643575 32 H 5.313599 1.918393 4.670071 5.257898 3.183160 33 H 5.102933 6.273054 2.155813 3.167054 6.975821 34 H 5.787895 5.824880 2.167203 2.634844 6.680927 35 H 5.214296 5.497569 1.919691 4.320667 6.535418 36 H 3.272782 7.462539 6.402691 5.867429 6.935165 37 H 3.011962 7.047862 7.025341 6.404008 6.259272 38 H 2.579268 6.683025 5.937798 5.908980 6.262303 39 H 7.010412 3.246273 6.100007 5.208935 3.836960 40 H 7.102800 7.407822 3.201915 4.839166 8.434457 11 12 13 14 15 11 O 0.000000 12 C 3.426419 0.000000 13 C 5.018495 6.775082 0.000000 14 O 4.243918 5.830916 2.383466 0.000000 15 C 7.463478 5.819968 6.259520 6.129635 0.000000 16 O 6.444592 5.152682 5.621398 4.625195 2.409866 17 C 4.413132 1.522531 8.106415 6.872940 6.729267 18 O 3.701607 1.221304 6.874596 6.344767 5.879417 19 O 5.167752 6.952203 1.341332 3.575569 6.563450 20 O 6.034857 7.767564 1.211613 2.662128 6.699599 21 O 8.595785 7.030336 6.922359 6.695687 1.433425 22 H 4.158331 3.932553 4.054820 2.655556 4.107438 23 H 2.572491 2.509572 4.522165 4.260628 5.173245 24 H 4.998606 3.067788 5.604012 5.019633 2.769504 25 H 2.079986 3.873534 4.243087 2.611116 6.650878 26 H 3.168051 2.054199 5.984878 4.429340 5.751322 27 H 6.479670 5.855542 4.308475 4.231474 2.144817 28 H 5.097505 4.816718 3.749377 4.442127 3.424116 29 H 2.754648 5.635730 2.882865 2.589537 7.619914 30 H 2.653080 4.919644 2.779784 3.314305 6.686444 31 H 0.970003 4.306810 5.198422 4.361683 8.282458 32 H 5.202008 6.638020 2.312758 0.975943 6.128010 33 H 7.481027 5.361100 6.996362 6.682694 1.100490 34 H 7.651965 6.174043 6.175047 6.451749 1.096270 35 H 7.414203 6.038260 6.258719 5.341978 2.392955 36 H 5.331451 2.140031 8.860223 7.761758 6.803387 37 H 4.261433 2.145893 8.504799 7.249818 7.742606 38 H 4.791282 2.200464 8.180921 6.687418 6.638057 39 H 6.111963 7.907725 1.874391 4.250927 7.075739 40 H 9.354704 7.542499 7.826661 7.647162 1.965895 16 17 18 19 20 16 O 0.000000 17 C 5.869372 0.000000 18 O 5.687292 2.407184 0.000000 19 O 6.354368 8.386457 6.817334 0.000000 20 O 5.943790 9.034270 7.955363 2.256146 0.000000 21 O 2.696504 7.816164 7.210592 7.372746 7.133893 22 H 2.439066 4.897820 4.565189 4.849205 4.633003 23 H 4.773831 4.009408 2.359462 4.500841 5.626397 24 H 2.605228 4.111847 3.254338 5.886518 6.395493 25 H 5.109594 4.731748 4.561869 4.917155 4.991752 26 H 4.277535 2.536107 3.161410 6.540415 6.776529 27 H 2.081469 6.955455 6.051784 4.842281 4.613687 28 H 3.986384 6.243086 4.542134 3.583964 4.636776 29 H 6.523708 6.777649 5.883173 3.267034 3.703596 30 H 6.116923 6.292608 4.837142 2.568311 3.943905 31 H 7.129780 5.143990 4.632509 5.397148 6.131000 32 H 4.669524 7.683551 7.129400 3.637696 2.149193 33 H 2.699585 6.114251 5.418197 7.269848 7.536315 34 H 3.360303 7.223846 6.025370 6.269023 6.665825 35 H 0.973430 6.672122 6.552564 7.009804 6.447886 36 H 6.246438 1.092190 2.606596 9.061186 9.808259 37 H 6.812361 1.096215 2.864156 8.750472 9.460389 38 H 5.465258 1.095148 3.288549 8.626850 9.002038 39 H 6.992144 9.348581 7.743318 0.976647 2.305348 40 H 3.510518 8.250432 7.662738 8.206280 8.056770 21 22 23 24 25 21 O 0.000000 22 H 4.858122 0.000000 23 H 6.448984 3.070400 0.000000 24 H 4.013963 2.590277 2.797624 0.000000 25 H 7.534269 2.702609 3.057152 4.507476 0.000000 26 H 6.701433 2.655994 2.950517 3.229656 2.481681 27 H 2.631344 2.890876 4.562352 3.056664 5.373701 28 H 4.613316 3.394150 2.833501 2.797603 4.865175 29 H 8.518485 4.192542 3.821446 5.889878 2.478816 30 H 7.764001 4.012838 2.640211 4.959202 3.058244 31 H 9.358777 4.754270 3.495124 5.885596 2.293185 32 H 6.516948 3.130181 5.013554 5.456624 3.571352 33 H 2.094604 4.370954 5.168683 2.509761 6.802492 34 H 2.102928 4.670613 5.230115 3.203456 7.049729 35 H 2.137930 3.363320 5.710067 3.399746 6.029811 36 H 7.902347 5.617934 4.601969 4.355921 5.739305 37 H 8.849226 5.576473 4.438308 5.058163 4.872815 38 H 7.574026 4.639945 4.478582 4.173619 4.652424 39 H 7.779626 5.666797 5.446588 6.690978 5.828601 40 H 0.968101 5.720265 7.122453 4.579913 8.379974 26 27 28 29 30 26 H 0.000000 27 H 5.266783 0.000000 28 H 4.968787 2.652507 0.000000 29 H 4.791424 5.981689 4.950064 0.000000 30 H 4.670544 5.308422 3.607730 1.776996 0.000000 31 H 3.827460 7.147446 5.859950 2.546686 2.963730 32 H 5.228338 4.085331 4.689877 3.351625 4.005352 33 H 5.515064 3.056119 3.911778 8.021094 7.049192 34 H 6.333163 2.452058 3.069556 7.718209 6.597823 35 H 5.186727 2.395167 4.650611 7.385774 6.997046 36 H 3.493447 7.347399 6.601975 7.703336 7.052155 37 H 3.028926 7.824406 6.944490 6.830593 6.465894 38 H 2.272932 6.815803 6.520914 6.926831 6.648506 39 H 7.486353 5.325950 4.244209 4.059361 3.499704 40 H 7.376061 3.553015 5.292930 9.408897 8.577967 31 32 33 34 35 31 H 0.000000 32 H 5.315505 0.000000 33 H 8.350827 6.805764 0.000000 34 H 8.483974 6.436992 1.785185 0.000000 35 H 8.087390 5.246972 2.751154 3.410762 0.000000 36 H 6.107139 8.533885 6.050635 7.260436 6.972581 37 H 4.863056 8.124706 7.169134 8.198394 7.647169 38 H 5.448132 7.450255 6.037037 7.278562 6.215725 39 H 6.290795 4.129807 7.863423 6.706682 7.563855 40 H 10.152633 7.483362 2.276586 2.435334 2.908697 36 37 38 39 40 36 H 0.000000 37 H 1.767727 0.000000 38 H 1.784752 1.777946 0.000000 39 H 10.006495 9.724691 9.579997 0.000000 40 H 8.217092 9.313129 8.027327 8.595653 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124427 0.147399 -0.297723 2 6 0 0.559725 -1.296197 0.041951 3 8 0 -1.228729 0.402213 0.141550 4 6 0 0.964687 1.208824 0.429747 5 6 0 -0.483353 -2.310575 -0.449585 6 7 0 1.865942 -1.571861 -0.532089 7 6 0 -2.216474 -0.495661 -0.353539 8 6 0 0.782597 2.600208 -0.194588 9 8 0 0.656764 1.229808 1.816637 10 6 0 -1.879763 -1.928893 0.060690 11 8 0 -0.088182 -3.590994 0.025383 12 6 0 2.937202 -1.994453 0.221473 13 6 0 -3.516766 0.066289 0.258585 14 8 0 -2.331799 -0.452700 -1.743268 15 6 0 1.600089 3.661173 0.534609 16 8 0 1.204378 2.522416 -1.552039 17 6 0 4.135971 -2.470117 -0.587723 18 8 0 2.934585 -1.992313 1.442772 19 8 0 -3.631489 -0.163325 1.575129 20 8 0 -4.328203 0.682566 -0.396990 21 8 0 1.450999 4.861884 -0.234008 22 1 0 0.184527 0.313590 -1.378743 23 1 0 0.674367 -1.394162 1.125453 24 1 0 2.019593 0.930396 0.342192 25 1 0 -0.493278 -2.296912 -1.551827 26 1 0 1.914427 -1.695739 -1.534782 27 1 0 -0.281581 2.883678 -0.139972 28 1 0 -0.312066 1.155106 1.871719 29 1 0 -2.635881 -2.611371 -0.345637 30 1 0 -1.893749 -2.006389 1.151344 31 1 0 -0.685500 -4.248839 -0.363665 32 1 0 -2.892334 0.317916 -1.954019 33 1 0 2.654423 3.347815 0.570188 34 1 0 1.235933 3.787455 1.560889 35 1 0 1.317066 3.447896 -1.831958 36 1 0 5.049932 -2.171448 -0.069696 37 1 0 4.121563 -3.565182 -0.635823 38 1 0 4.153644 -2.078397 -1.610265 39 1 0 -4.461236 0.261990 1.865762 40 1 0 2.111934 5.501205 0.068732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2901459 0.2692943 0.1638206 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.9536355830 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -1162.34996239 A.U. after 11 cycles Convg = 0.9135D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000086109 RMS 0.000017334 Step number 43 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.35D+00 RLast= 5.17D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00021 0.00108 0.00248 0.00272 0.00298 Eigenvalues --- 0.00396 0.00489 0.00536 0.00562 0.00680 Eigenvalues --- 0.01010 0.01193 0.01322 0.01394 0.01554 Eigenvalues --- 0.02578 0.02764 0.02794 0.03008 0.03317 Eigenvalues --- 0.04155 0.04313 0.04380 0.04451 0.04537 Eigenvalues --- 0.04786 0.04967 0.05122 0.05267 0.05517 Eigenvalues --- 0.05787 0.05850 0.05924 0.06170 0.06418 Eigenvalues --- 0.06979 0.07336 0.07422 0.07717 0.07783 Eigenvalues --- 0.07978 0.08022 0.08531 0.09208 0.11150 Eigenvalues --- 0.11488 0.12148 0.13492 0.14678 0.15347 Eigenvalues --- 0.15598 0.15820 0.15958 0.16002 0.16064 Eigenvalues --- 0.16087 0.16184 0.16332 0.16452 0.16929 Eigenvalues --- 0.17415 0.17833 0.18274 0.19090 0.19655 Eigenvalues --- 0.20201 0.20450 0.21430 0.22658 0.23922 Eigenvalues --- 0.24408 0.24936 0.25560 0.26009 0.26646 Eigenvalues --- 0.27259 0.27627 0.29112 0.29940 0.31042 Eigenvalues --- 0.33140 0.34117 0.34336 0.34347 0.34398 Eigenvalues --- 0.34462 0.34535 0.34550 0.34573 0.34616 Eigenvalues --- 0.34671 0.34715 0.35044 0.36241 0.37238 Eigenvalues --- 0.38929 0.40358 0.41232 0.41457 0.41561 Eigenvalues --- 0.42035 0.42901 0.45653 0.51296 0.51344 Eigenvalues --- 0.51414 0.51533 0.52175 0.61378 0.64256 Eigenvalues --- 0.72190 0.82465 0.94004 1.008761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.94991 -0.11418 0.77144 -1.25019 0.44438 DIIS coeff's: 0.19864 Cosine: 0.918 > 0.500 Length: 1.223 GDIIS step was calculated using 6 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00155946 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92073 -0.00005 -0.00010 -0.00006 -0.00016 2.92057 R2 2.73124 0.00001 0.00007 0.00009 0.00016 2.73140 R3 2.90420 -0.00003 -0.00002 -0.00005 -0.00008 2.90413 R4 2.06995 0.00001 0.00001 -0.00002 -0.00000 2.06994 R5 2.90218 -0.00001 -0.00001 -0.00016 -0.00016 2.90202 R6 2.74610 -0.00001 -0.00002 0.00008 0.00006 2.74616 R7 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 R8 2.69041 0.00008 -0.00004 0.00008 0.00004 2.69045 R9 2.90238 0.00001 0.00000 0.00001 0.00001 2.90238 R10 2.68495 -0.00002 0.00004 -0.00004 0.00000 2.68495 R11 2.06838 -0.00000 -0.00000 -0.00002 -0.00002 2.06836 R12 2.90060 -0.00003 -0.00009 -0.00017 -0.00026 2.90035 R13 2.68662 -0.00000 0.00000 0.00002 0.00002 2.68665 R14 2.08318 -0.00001 0.00000 -0.00000 -0.00000 2.08318 R15 2.60072 0.00002 -0.00004 0.00000 -0.00004 2.60067 R16 1.91142 0.00002 -0.00001 0.00002 0.00001 1.91143 R17 2.89018 0.00000 -0.00001 0.00013 0.00013 2.89030 R18 2.91609 -0.00004 -0.00004 -0.00000 -0.00004 2.91605 R19 2.63648 -0.00003 0.00010 -0.00001 0.00009 2.63657 R20 2.88186 -0.00002 0.00001 -0.00010 -0.00009 2.88177 R21 2.69021 -0.00000 0.00001 -0.00001 -0.00000 2.69021 R22 2.08368 0.00001 -0.00001 0.00002 0.00001 2.08369 R23 1.83920 0.00000 0.00000 -0.00000 0.00000 1.83920 R24 2.07233 -0.00001 -0.00001 0.00000 -0.00000 2.07232 R25 2.06640 -0.00001 0.00001 -0.00001 -0.00000 2.06640 R26 1.83304 -0.00000 -0.00000 0.00001 0.00001 1.83305 R27 2.87717 0.00004 -0.00001 0.00005 0.00004 2.87720 R28 2.30793 -0.00000 0.00002 0.00001 0.00003 2.30796 R29 2.53475 0.00009 -0.00001 -0.00000 -0.00002 2.53473 R30 2.28962 0.00001 0.00002 0.00001 0.00003 2.28965 R31 1.84426 -0.00000 0.00001 0.00000 0.00001 1.84428 R32 2.70878 -0.00003 -0.00004 -0.00006 -0.00010 2.70868 R33 2.07962 0.00001 0.00002 0.00001 0.00003 2.07966 R34 2.07165 0.00001 0.00000 0.00001 0.00002 2.07167 R35 1.83952 -0.00001 -0.00001 -0.00002 -0.00004 1.83948 R36 2.06394 0.00000 0.00004 -0.00005 -0.00001 2.06393 R37 2.07155 -0.00000 -0.00004 0.00003 -0.00000 2.07154 R38 2.06953 0.00000 -0.00001 0.00002 0.00001 2.06954 R39 1.84560 0.00004 0.00002 0.00003 0.00004 1.84564 R40 1.82944 -0.00000 0.00001 -0.00001 0.00000 1.82945 A1 1.94073 -0.00002 -0.00006 -0.00001 -0.00007 1.94066 A2 1.96824 0.00004 0.00007 -0.00009 -0.00002 1.96822 A3 1.92106 -0.00001 0.00003 -0.00002 0.00000 1.92107 A4 1.81961 -0.00001 -0.00004 -0.00014 -0.00018 1.81943 A5 1.90135 0.00002 -0.00000 0.00019 0.00019 1.90154 A6 1.90961 -0.00001 0.00000 0.00008 0.00008 1.90969 A7 1.93402 0.00002 -0.00003 0.00007 0.00004 1.93406 A8 1.92146 -0.00003 0.00003 -0.00002 0.00001 1.92148 A9 1.90798 -0.00000 0.00001 -0.00010 -0.00010 1.90788 A10 1.93775 0.00001 -0.00007 -0.00016 -0.00023 1.93752 A11 1.90607 -0.00001 0.00012 0.00005 0.00017 1.90625 A12 1.85466 0.00001 -0.00006 0.00017 0.00011 1.85476 A13 2.01825 0.00000 0.00008 0.00025 0.00032 2.01857 A14 1.94813 0.00000 0.00001 -0.00005 -0.00004 1.94809 A15 1.93239 -0.00001 0.00005 -0.00017 -0.00012 1.93226 A16 1.88956 0.00000 -0.00004 0.00013 0.00008 1.88965 A17 1.93662 -0.00000 -0.00003 -0.00002 -0.00005 1.93657 A18 1.88830 -0.00001 -0.00002 0.00010 0.00008 1.88838 A19 1.86577 0.00001 0.00002 0.00004 0.00006 1.86583 A20 1.92543 0.00002 -0.00002 -0.00002 -0.00004 1.92540 A21 1.87460 -0.00002 -0.00001 -0.00007 -0.00007 1.87453 A22 1.89436 0.00001 0.00001 0.00013 0.00013 1.89450 A23 1.94525 -0.00001 -0.00004 0.00009 0.00005 1.94530 A24 1.89772 -0.00001 0.00002 -0.00015 -0.00012 1.89760 A25 1.92592 0.00001 0.00003 0.00002 0.00005 1.92597 A26 2.14317 0.00005 0.00010 0.00010 0.00021 2.14338 A27 2.04644 -0.00002 0.00012 -0.00014 -0.00001 2.04643 A28 2.05768 -0.00002 0.00011 -0.00006 0.00004 2.05773 A29 1.92205 -0.00000 0.00006 0.00010 0.00016 1.92221 A30 1.78954 0.00003 0.00005 0.00016 0.00022 1.78976 A31 1.96527 -0.00001 -0.00004 -0.00002 -0.00006 1.96521 A32 2.00351 -0.00003 -0.00005 -0.00028 -0.00034 2.00317 A33 1.89319 0.00001 -0.00000 -0.00001 -0.00001 1.89318 A34 1.89048 0.00001 -0.00002 0.00005 0.00003 1.89050 A35 1.95232 -0.00000 0.00000 -0.00003 -0.00003 1.95229 A36 1.87862 -0.00002 0.00004 -0.00012 -0.00008 1.87854 A37 1.90412 0.00003 -0.00005 0.00023 0.00018 1.90430 A38 1.91255 0.00002 0.00004 -0.00001 0.00003 1.91257 A39 1.89106 -0.00003 -0.00002 -0.00009 -0.00011 1.89095 A40 1.92540 0.00000 -0.00001 0.00003 0.00002 1.92542 A41 1.84403 -0.00001 -0.00000 -0.00002 -0.00002 1.84401 A42 1.92120 -0.00002 -0.00004 -0.00024 -0.00027 1.92093 A43 1.92766 0.00000 0.00002 -0.00005 -0.00003 1.92763 A44 1.90243 0.00000 -0.00005 0.00009 0.00004 1.90248 A45 1.90822 0.00001 -0.00002 0.00008 0.00006 1.90828 A46 1.91106 0.00001 0.00008 0.00003 0.00011 1.91117 A47 1.89298 0.00000 0.00001 0.00009 0.00010 1.89307 A48 1.88140 0.00002 -0.00001 0.00010 0.00009 1.88150 A49 2.00181 -0.00002 0.00011 -0.00013 -0.00003 2.00178 A50 2.14759 0.00002 0.00003 -0.00005 -0.00002 2.14758 A51 2.13378 0.00000 -0.00014 0.00018 0.00004 2.13383 A52 1.98131 0.00004 0.00001 0.00003 0.00004 1.98135 A53 2.13521 -0.00006 -0.00003 -0.00002 -0.00005 2.13516 A54 2.16623 0.00001 0.00002 -0.00000 0.00002 2.16625 A55 1.86178 -0.00000 -0.00000 -0.00007 -0.00007 1.86171 A56 1.84483 -0.00003 0.00001 -0.00015 -0.00014 1.84468 A57 1.90809 0.00001 -0.00002 0.00000 -0.00002 1.90807 A58 1.92805 -0.00000 -0.00002 -0.00004 -0.00006 1.92799 A59 1.93425 0.00001 -0.00000 0.00006 0.00006 1.93430 A60 1.95081 0.00002 0.00005 0.00009 0.00014 1.95095 A61 1.89735 -0.00000 -0.00001 0.00002 0.00002 1.89737 A62 1.83024 0.00001 0.00008 0.00006 0.00014 1.83038 A63 1.89796 -0.00001 0.00002 -0.00002 -0.00001 1.89795 A64 1.90187 0.00001 -0.00016 0.00022 0.00007 1.90194 A65 1.97926 -0.00000 0.00023 -0.00032 -0.00009 1.97918 A66 1.88071 0.00000 -0.00012 0.00020 0.00008 1.88080 A67 1.90873 -0.00000 -0.00008 0.00007 -0.00002 1.90871 A68 1.89289 -0.00000 0.00010 -0.00013 -0.00003 1.89286 A69 1.86523 -0.00001 0.00003 -0.00005 -0.00002 1.86521 A70 1.89071 -0.00000 0.00006 -0.00007 -0.00001 1.89070 D1 0.88694 -0.00001 0.00010 -0.00024 -0.00014 0.88680 D2 3.03737 -0.00001 0.00002 -0.00041 -0.00039 3.03698 D3 -1.21469 -0.00001 -0.00004 -0.00028 -0.00031 -1.21501 D4 2.92364 -0.00002 0.00005 -0.00047 -0.00042 2.92322 D5 -1.20911 -0.00002 -0.00003 -0.00065 -0.00068 -1.20978 D6 0.82202 -0.00002 -0.00008 -0.00052 -0.00060 0.82142 D7 -1.22171 -0.00001 0.00012 -0.00045 -0.00033 -1.22204 D8 0.92872 -0.00001 0.00004 -0.00062 -0.00059 0.92813 D9 2.95984 -0.00001 -0.00001 -0.00049 -0.00051 2.95934 D10 -0.97218 0.00002 0.00011 0.00072 0.00083 -0.97135 D11 -3.09789 -0.00000 0.00008 0.00092 0.00100 -3.09688 D12 1.14802 0.00000 0.00010 0.00081 0.00091 1.14893 D13 2.87217 0.00001 0.00018 0.00076 0.00094 2.87310 D14 -1.24428 0.00001 0.00019 0.00056 0.00075 -1.24353 D15 0.79566 0.00002 0.00022 0.00058 0.00080 0.79646 D16 -1.30360 -0.00000 0.00012 0.00060 0.00072 -1.30287 D17 0.86314 -0.00001 0.00013 0.00041 0.00054 0.86368 D18 2.90308 0.00000 0.00016 0.00043 0.00059 2.90367 D19 0.72793 0.00001 0.00010 0.00079 0.00089 0.72882 D20 2.89467 0.00000 0.00011 0.00060 0.00070 2.89537 D21 -1.34858 0.00001 0.00014 0.00062 0.00076 -1.34782 D22 -0.90886 -0.00002 -0.00026 -0.00049 -0.00075 -0.90961 D23 -3.03218 -0.00002 -0.00020 -0.00055 -0.00075 -3.03293 D24 1.16871 -0.00002 -0.00024 -0.00060 -0.00084 1.16788 D25 -3.04986 -0.00000 -0.00023 -0.00040 -0.00063 -3.05049 D26 1.11000 0.00000 -0.00018 -0.00045 -0.00063 1.10937 D27 -0.97229 -0.00000 -0.00021 -0.00050 -0.00072 -0.97301 D28 1.19390 -0.00002 -0.00019 -0.00054 -0.00073 1.19317 D29 -0.92943 -0.00001 -0.00013 -0.00060 -0.00073 -0.93015 D30 -3.01171 -0.00001 -0.00017 -0.00065 -0.00082 -3.01253 D31 2.16244 -0.00002 -0.00045 -0.00277 -0.00322 2.15922 D32 -1.27011 0.00000 0.00093 -0.00317 -0.00224 -1.27235 D33 -1.97250 -0.00001 -0.00051 -0.00281 -0.00332 -1.97581 D34 0.87814 0.00001 0.00087 -0.00321 -0.00234 0.87580 D35 0.09819 -0.00001 -0.00044 -0.00273 -0.00317 0.09502 D36 2.94883 0.00001 0.00094 -0.00313 -0.00219 2.94663 D37 1.02712 -0.00000 -0.00020 -0.00049 -0.00069 1.02643 D38 -3.11606 -0.00003 -0.00020 -0.00068 -0.00088 -3.11694 D39 -1.08827 -0.00001 -0.00021 -0.00054 -0.00075 -1.08901 D40 3.12862 -0.00002 -0.00023 -0.00033 -0.00056 3.12805 D41 -1.05270 -0.00001 -0.00016 -0.00044 -0.00060 -1.05330 D42 1.03668 -0.00000 -0.00018 -0.00035 -0.00052 1.03615 D43 0.96426 -0.00000 -0.00029 -0.00005 -0.00034 0.96392 D44 3.06613 0.00000 -0.00021 -0.00016 -0.00038 3.06575 D45 -1.12768 0.00001 -0.00023 -0.00007 -0.00030 -1.12798 D46 -1.07731 -0.00001 -0.00029 -0.00014 -0.00043 -1.07774 D47 1.02455 -0.00001 -0.00021 -0.00025 -0.00047 1.02409 D48 3.11394 0.00000 -0.00023 -0.00016 -0.00039 3.11354 D49 -0.73861 -0.00000 -0.00003 -0.00015 -0.00019 -0.73880 D50 1.43469 -0.00001 -0.00000 -0.00036 -0.00036 1.43433 D51 -2.79316 -0.00001 -0.00002 -0.00023 -0.00026 -2.79342 D52 0.96442 0.00001 0.00011 0.00050 0.00061 0.96503 D53 3.07324 0.00001 0.00007 0.00042 0.00048 3.07372 D54 -1.13189 0.00001 0.00006 0.00055 0.00061 -1.13128 D55 3.04533 -0.00001 0.00007 0.00046 0.00053 3.04586 D56 -1.12904 -0.00001 0.00002 0.00038 0.00040 -1.12863 D57 0.94902 0.00000 0.00002 0.00051 0.00053 0.94955 D58 -1.11110 -0.00001 0.00010 0.00044 0.00054 -1.11056 D59 0.99771 -0.00001 0.00006 0.00036 0.00042 0.99813 D60 3.07577 -0.00000 0.00005 0.00049 0.00054 3.07631 D61 -3.03226 0.00001 0.00013 -0.00065 -0.00052 -3.03277 D62 1.14004 -0.00001 0.00018 -0.00064 -0.00046 1.13958 D63 -0.97030 0.00001 0.00015 -0.00052 -0.00037 -0.97067 D64 2.95623 0.00002 0.00089 -0.00041 0.00048 2.95671 D65 -0.18450 0.00002 0.00084 -0.00045 0.00040 -0.18411 D66 0.10736 0.00000 -0.00050 0.00000 -0.00049 0.10686 D67 -3.03338 -0.00001 -0.00055 -0.00003 -0.00058 -3.03395 D68 -0.99950 0.00001 0.00010 -0.00002 0.00008 -0.99942 D69 -3.11995 0.00001 0.00012 0.00013 0.00026 -3.11969 D70 1.09159 -0.00000 0.00008 -0.00004 0.00004 1.09162 D71 -3.00798 -0.00000 0.00003 -0.00013 -0.00010 -3.00808 D72 1.15476 0.00000 0.00005 0.00003 0.00008 1.15484 D73 -0.91689 -0.00001 0.00000 -0.00014 -0.00014 -0.91703 D74 1.15841 0.00000 0.00009 0.00001 0.00010 1.15851 D75 -0.96204 0.00001 0.00011 0.00017 0.00028 -0.96176 D76 -3.03369 -0.00001 0.00007 -0.00000 0.00006 -3.03363 D77 -1.27534 -0.00001 0.00099 0.00049 0.00148 -1.27386 D78 1.83570 -0.00000 0.00092 0.00072 0.00165 1.83735 D79 0.80862 -0.00001 0.00106 0.00058 0.00164 0.81026 D80 -2.36352 -0.00000 0.00100 0.00081 0.00181 -2.36171 D81 2.92691 -0.00001 0.00101 0.00041 0.00142 2.92833 D82 -0.24524 -0.00000 0.00095 0.00064 0.00159 -0.24365 D83 -1.41793 -0.00003 -0.00157 -0.00101 -0.00257 -1.42051 D84 2.73349 -0.00003 -0.00161 -0.00112 -0.00273 2.73076 D85 0.54851 -0.00001 -0.00153 -0.00079 -0.00232 0.54619 D86 3.03494 -0.00001 0.00017 0.00005 0.00021 3.03515 D87 0.95216 -0.00001 0.00018 0.00006 0.00023 0.95239 D88 -1.13503 -0.00001 0.00021 0.00005 0.00026 -1.13477 D89 0.95297 0.00001 0.00009 0.00023 0.00032 0.95329 D90 -1.12981 0.00001 0.00010 0.00024 0.00034 -1.12947 D91 3.06619 0.00000 0.00014 0.00023 0.00037 3.06656 D92 -1.14867 0.00001 0.00009 0.00025 0.00034 -1.14832 D93 3.05174 0.00001 0.00010 0.00026 0.00037 3.05211 D94 0.96455 0.00001 0.00014 0.00025 0.00039 0.96494 D95 -2.86759 0.00000 -0.00028 -0.00017 -0.00045 -2.86804 D96 -0.74082 -0.00000 -0.00023 -0.00030 -0.00052 -0.74135 D97 1.33979 -0.00002 -0.00023 -0.00039 -0.00063 1.33916 D98 2.50699 -0.00000 -0.00451 0.00554 0.00103 2.50802 D99 -1.73055 0.00000 -0.00473 0.00589 0.00116 -1.72939 D100 0.37952 0.00001 -0.00457 0.00568 0.00112 0.38063 D101 -0.63545 0.00001 -0.00446 0.00557 0.00111 -0.63434 D102 1.41019 0.00001 -0.00468 0.00592 0.00125 1.41144 D103 -2.76293 0.00001 -0.00451 0.00571 0.00120 -2.76173 D104 3.10029 -0.00001 -0.00019 0.00022 0.00003 3.10032 D105 -0.01012 -0.00002 -0.00012 -0.00002 -0.00014 -0.01026 D106 -2.91185 -0.00003 -0.00178 -0.00179 -0.00357 -2.91542 D107 -0.84643 -0.00003 -0.00180 -0.00184 -0.00364 -0.85008 D108 1.27296 -0.00002 -0.00179 -0.00170 -0.00349 1.26947 Item Value Threshold Converged? Maximum Force 0.000086 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.008691 0.010000 YES RMS Displacement 0.001559 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5456 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4453 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5368 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4532 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4237 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.5359 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4208 -DE/DX = 0.0 ! ! R11 R(4,24) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,10) 1.5349 -DE/DX = 0.0 ! ! R13 R(5,11) 1.4217 -DE/DX = 0.0 ! ! R14 R(5,25) 1.1024 -DE/DX = 0.0 ! ! R15 R(6,12) 1.3762 -DE/DX = 0.0 ! ! R16 R(6,26) 1.0115 -DE/DX = 0.0 ! ! R17 R(7,10) 1.5294 -DE/DX = 0.0 ! ! R18 R(7,13) 1.5431 -DE/DX = 0.0 ! ! R19 R(7,14) 1.3952 -DE/DX = 0.0 ! ! R20 R(8,15) 1.525 -DE/DX = 0.0 ! ! R21 R(8,16) 1.4236 -DE/DX = 0.0 ! ! R22 R(8,27) 1.1026 -DE/DX = 0.0 ! ! R23 R(9,28) 0.9733 -DE/DX = 0.0 ! ! R24 R(10,29) 1.0966 -DE/DX = 0.0 ! ! R25 R(10,30) 1.0935 -DE/DX = 0.0 ! ! R26 R(11,31) 0.97 -DE/DX = 0.0 ! ! R27 R(12,17) 1.5225 -DE/DX = 0.0 ! ! R28 R(12,18) 1.2213 -DE/DX = 0.0 ! ! R29 R(13,19) 1.3413 -DE/DX = 0.0001 ! ! R30 R(13,20) 1.2116 -DE/DX = 0.0 ! ! R31 R(14,32) 0.9759 -DE/DX = 0.0 ! ! R32 R(15,21) 1.4334 -DE/DX = 0.0 ! ! R33 R(15,33) 1.1005 -DE/DX = 0.0 ! ! R34 R(15,34) 1.0963 -DE/DX = 0.0 ! ! R35 R(16,35) 0.9734 -DE/DX = 0.0 ! ! R36 R(17,36) 1.0922 -DE/DX = 0.0 ! ! R37 R(17,37) 1.0962 -DE/DX = 0.0 ! ! R38 R(17,38) 1.0951 -DE/DX = 0.0 ! ! R39 R(19,39) 0.9766 -DE/DX = 0.0 ! ! R40 R(21,40) 0.9681 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.1958 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.772 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.0688 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.2559 -DE/DX = 0.0 ! ! A5 A(3,1,22) 108.9394 -DE/DX = 0.0 ! ! A6 A(4,1,22) 109.4126 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.8113 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.0917 -DE/DX = 0.0 ! ! A9 A(1,2,23) 109.3192 -DE/DX = 0.0 ! ! A10 A(5,2,6) 111.0252 -DE/DX = 0.0 ! ! A11 A(5,2,23) 109.21 -DE/DX = 0.0 ! ! A12 A(6,2,23) 106.2642 -DE/DX = 0.0 ! ! A13 A(1,3,7) 115.6372 -DE/DX = 0.0 ! ! A14 A(1,4,8) 111.6194 -DE/DX = 0.0 ! ! A15 A(1,4,9) 110.7175 -DE/DX = 0.0 ! ! A16 A(1,4,24) 108.264 -DE/DX = 0.0 ! ! A17 A(8,4,9) 110.9604 -DE/DX = 0.0 ! ! A18 A(8,4,24) 108.1916 -DE/DX = 0.0 ! ! A19 A(9,4,24) 106.9008 -DE/DX = 0.0 ! ! A20 A(2,5,10) 110.3193 -DE/DX = 0.0 ! ! A21 A(2,5,11) 107.4067 -DE/DX = 0.0 ! ! A22 A(2,5,25) 108.5389 -DE/DX = 0.0 ! ! A23 A(10,5,11) 111.4544 -DE/DX = 0.0 ! ! A24 A(10,5,25) 108.7313 -DE/DX = 0.0 ! ! A25 A(11,5,25) 110.3474 -DE/DX = 0.0 ! ! A26 A(2,6,12) 122.7948 -DE/DX = 0.0 ! ! A27 A(2,6,26) 117.2525 -DE/DX = 0.0 ! ! A28 A(12,6,26) 117.8965 -DE/DX = 0.0 ! ! A29 A(3,7,10) 110.1252 -DE/DX = 0.0 ! ! A30 A(3,7,13) 102.533 -DE/DX = 0.0 ! ! A31 A(3,7,14) 112.6016 -DE/DX = 0.0 ! ! A32 A(10,7,13) 114.7927 -DE/DX = 0.0 ! ! A33 A(10,7,14) 108.4719 -DE/DX = 0.0 ! ! A34 A(13,7,14) 108.3164 -DE/DX = 0.0 ! ! A35 A(4,8,15) 111.8596 -DE/DX = 0.0 ! ! A36 A(4,8,16) 107.637 -DE/DX = 0.0 ! ! A37 A(4,8,27) 109.0981 -DE/DX = 0.0 ! ! A38 A(15,8,16) 109.5808 -DE/DX = 0.0 ! ! A39 A(15,8,27) 108.3498 -DE/DX = 0.0 ! ! A40 A(16,8,27) 110.3175 -DE/DX = 0.0 ! ! A41 A(4,9,28) 105.655 -DE/DX = 0.0 ! ! A42 A(5,10,7) 110.0765 -DE/DX = 0.0 ! ! A43 A(5,10,29) 110.4468 -DE/DX = 0.0 ! ! A44 A(5,10,30) 109.0014 -DE/DX = 0.0 ! ! A45 A(7,10,29) 109.3328 -DE/DX = 0.0 ! ! A46 A(7,10,30) 109.4956 -DE/DX = 0.0 ! ! A47 A(29,10,30) 108.4597 -DE/DX = 0.0 ! ! A48 A(5,11,31) 107.7965 -DE/DX = 0.0 ! ! A49 A(6,12,17) 114.6952 -DE/DX = 0.0 ! ! A50 A(6,12,18) 123.0481 -DE/DX = 0.0 ! ! A51 A(17,12,18) 122.2567 -DE/DX = 0.0 ! ! A52 A(7,13,19) 113.5206 -DE/DX = 0.0 ! ! A53 A(7,13,20) 122.3386 -DE/DX = -0.0001 ! ! A54 A(19,13,20) 124.1158 -DE/DX = 0.0 ! ! A55 A(7,14,32) 106.6722 -DE/DX = 0.0 ! ! A56 A(8,15,21) 105.7007 -DE/DX = 0.0 ! ! A57 A(8,15,33) 109.3254 -DE/DX = 0.0 ! ! A58 A(8,15,34) 110.4692 -DE/DX = 0.0 ! ! A59 A(21,15,33) 110.8241 -DE/DX = 0.0 ! ! A60 A(21,15,34) 111.7734 -DE/DX = 0.0 ! ! A61 A(33,15,34) 108.7101 -DE/DX = 0.0 ! ! A62 A(8,16,35) 104.8651 -DE/DX = 0.0 ! ! A63 A(12,17,36) 108.7448 -DE/DX = 0.0 ! ! A64 A(12,17,37) 108.9693 -DE/DX = 0.0 ! ! A65 A(12,17,38) 113.4035 -DE/DX = 0.0 ! ! A66 A(36,17,37) 107.757 -DE/DX = 0.0 ! ! A67 A(36,17,38) 109.3622 -DE/DX = 0.0 ! ! A68 A(37,17,38) 108.4547 -DE/DX = 0.0 ! ! A69 A(13,19,39) 106.8699 -DE/DX = 0.0 ! ! A70 A(15,21,40) 108.3297 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 50.8176 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 174.0285 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) -69.5967 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 167.5124 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -69.2767 -DE/DX = 0.0 ! ! D6 D(4,1,2,23) 47.0981 -DE/DX = 0.0 ! ! D7 D(22,1,2,5) -69.9991 -DE/DX = 0.0 ! ! D8 D(22,1,2,6) 53.2118 -DE/DX = 0.0 ! ! D9 D(22,1,2,23) 169.5866 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) -55.7017 -DE/DX = 0.0 ! ! D11 D(4,1,3,7) -177.4959 -DE/DX = 0.0 ! ! D12 D(22,1,3,7) 65.7769 -DE/DX = 0.0 ! ! D13 D(2,1,4,8) 164.563 -DE/DX = 0.0 ! ! D14 D(2,1,4,9) -71.292 -DE/DX = 0.0 ! ! D15 D(2,1,4,24) 45.5879 -DE/DX = 0.0 ! ! D16 D(3,1,4,8) -74.6907 -DE/DX = 0.0 ! ! D17 D(3,1,4,9) 49.4543 -DE/DX = 0.0 ! ! D18 D(3,1,4,24) 166.3342 -DE/DX = 0.0 ! ! D19 D(22,1,4,8) 41.7073 -DE/DX = 0.0 ! ! D20 D(22,1,4,9) 165.8523 -DE/DX = 0.0 ! ! D21 D(22,1,4,24) -77.2678 -DE/DX = 0.0 ! ! D22 D(1,2,5,10) -52.0738 -DE/DX = 0.0 ! ! D23 D(1,2,5,11) -173.7314 -DE/DX = 0.0 ! ! D24 D(1,2,5,25) 66.9623 -DE/DX = 0.0 ! ! D25 D(6,2,5,10) -174.7443 -DE/DX = 0.0 ! ! D26 D(6,2,5,11) 63.5981 -DE/DX = 0.0 ! ! D27 D(6,2,5,25) -55.7082 -DE/DX = 0.0 ! ! D28 D(23,2,5,10) 68.4055 -DE/DX = 0.0 ! ! D29 D(23,2,5,11) -53.2521 -DE/DX = 0.0 ! ! D30 D(23,2,5,25) -172.5585 -DE/DX = 0.0 ! ! D31 D(1,2,6,12) 123.8985 -DE/DX = 0.0 ! ! D32 D(1,2,6,26) -72.7721 -DE/DX = 0.0 ! ! D33 D(5,2,6,12) -113.0158 -DE/DX = 0.0 ! ! D34 D(5,2,6,26) 50.3136 -DE/DX = 0.0 ! ! D35 D(23,2,6,12) 5.6259 -DE/DX = 0.0 ! ! D36 D(23,2,6,26) 168.9554 -DE/DX = 0.0 ! ! D37 D(1,3,7,10) 58.8494 -DE/DX = 0.0 ! ! D38 D(1,3,7,13) -178.5373 -DE/DX = 0.0 ! ! D39 D(1,3,7,14) -62.3531 -DE/DX = 0.0 ! ! D40 D(1,4,8,15) 179.2565 -DE/DX = 0.0 ! ! D41 D(1,4,8,16) -60.3155 -DE/DX = 0.0 ! ! D42 D(1,4,8,27) 59.3972 -DE/DX = 0.0 ! ! D43 D(9,4,8,15) 55.2481 -DE/DX = 0.0 ! ! D44 D(9,4,8,16) 175.6761 -DE/DX = 0.0 ! ! D45 D(9,4,8,27) -64.6111 -DE/DX = 0.0 ! ! D46 D(24,4,8,15) -61.7255 -DE/DX = 0.0 ! ! D47 D(24,4,8,16) 58.7026 -DE/DX = 0.0 ! ! D48 D(24,4,8,27) 178.4153 -DE/DX = 0.0 ! ! D49 D(1,4,9,28) -42.3194 -DE/DX = 0.0 ! ! D50 D(8,4,9,28) 82.2016 -DE/DX = 0.0 ! ! D51 D(24,4,9,28) -160.0363 -DE/DX = 0.0 ! ! D52 D(2,5,10,7) 55.2574 -DE/DX = 0.0 ! ! D53 D(2,5,10,29) 176.0835 -DE/DX = 0.0 ! ! D54 D(2,5,10,30) -64.8524 -DE/DX = 0.0 ! ! D55 D(11,5,10,7) 174.4848 -DE/DX = 0.0 ! ! D56 D(11,5,10,29) -64.6891 -DE/DX = 0.0 ! ! D57 D(11,5,10,30) 54.3749 -DE/DX = 0.0 ! ! D58 D(25,5,10,7) -63.6615 -DE/DX = 0.0 ! ! D59 D(25,5,10,29) 57.1645 -DE/DX = 0.0 ! ! D60 D(25,5,10,30) 176.2286 -DE/DX = 0.0 ! ! D61 D(2,5,11,31) -173.7355 -DE/DX = 0.0 ! ! D62 D(10,5,11,31) 65.3193 -DE/DX = 0.0 ! ! D63 D(25,5,11,31) -55.5941 -DE/DX = 0.0 ! ! D64 D(2,6,12,17) 169.3796 -DE/DX = 0.0 ! ! D65 D(2,6,12,18) -10.5713 -DE/DX = 0.0 ! ! D66 D(26,6,12,17) 6.1511 -DE/DX = 0.0 ! ! D67 D(26,6,12,18) -173.7997 -DE/DX = 0.0 ! ! D68 D(3,7,10,5) -57.2671 -DE/DX = 0.0 ! ! D69 D(3,7,10,29) -178.7598 -DE/DX = 0.0 ! ! D70 D(3,7,10,30) 62.5433 -DE/DX = 0.0 ! ! D71 D(13,7,10,5) -172.3445 -DE/DX = 0.0 ! ! D72 D(13,7,10,29) 66.1629 -DE/DX = 0.0 ! ! D73 D(13,7,10,30) -52.5341 -DE/DX = 0.0 ! ! D74 D(14,7,10,5) 66.3718 -DE/DX = 0.0 ! ! D75 D(14,7,10,29) -55.1208 -DE/DX = 0.0 ! ! D76 D(14,7,10,30) -173.8177 -DE/DX = 0.0 ! ! D77 D(3,7,13,19) -73.0716 -DE/DX = 0.0 ! ! D78 D(3,7,13,20) 105.1779 -DE/DX = 0.0 ! ! D79 D(10,7,13,19) 46.3308 -DE/DX = 0.0 ! ! D80 D(10,7,13,20) -135.4198 -DE/DX = 0.0 ! ! D81 D(14,7,13,19) 167.6994 -DE/DX = 0.0 ! ! D82 D(14,7,13,20) -14.0511 -DE/DX = 0.0 ! ! D83 D(3,7,14,32) -81.2416 -DE/DX = 0.0 ! ! D84 D(10,7,14,32) 156.6175 -DE/DX = 0.0 ! ! D85 D(13,7,14,32) 31.4273 -DE/DX = 0.0 ! ! D86 D(4,8,15,21) 173.8892 -DE/DX = 0.0 ! ! D87 D(4,8,15,33) 54.5547 -DE/DX = 0.0 ! ! D88 D(4,8,15,34) -65.0325 -DE/DX = 0.0 ! ! D89 D(16,8,15,21) 54.6014 -DE/DX = 0.0 ! ! D90 D(16,8,15,33) -64.7332 -DE/DX = 0.0 ! ! D91 D(16,8,15,34) 175.6796 -DE/DX = 0.0 ! ! D92 D(27,8,15,21) -65.8137 -DE/DX = 0.0 ! ! D93 D(27,8,15,33) 174.8518 -DE/DX = 0.0 ! ! D94 D(27,8,15,34) 55.2646 -DE/DX = 0.0 ! ! D95 D(4,8,16,35) -164.3008 -DE/DX = 0.0 ! ! D96 D(15,8,16,35) -42.446 -DE/DX = 0.0 ! ! D97 D(27,8,16,35) 76.7641 -DE/DX = 0.0 ! ! D98 D(6,12,17,36) 143.6401 -DE/DX = 0.0 ! ! D99 D(6,12,17,37) -99.1531 -DE/DX = 0.0 ! ! D100 D(6,12,17,38) 21.7447 -DE/DX = 0.0 ! ! D101 D(18,12,17,36) -36.4087 -DE/DX = 0.0 ! ! D102 D(18,12,17,37) 80.7981 -DE/DX = 0.0 ! ! D103 D(18,12,17,38) -158.3041 -DE/DX = 0.0 ! ! D104 D(7,13,19,39) 177.6336 -DE/DX = 0.0 ! ! D105 D(20,13,19,39) -0.5799 -DE/DX = 0.0 ! ! D106 D(8,15,21,40) -166.8368 -DE/DX = 0.0 ! ! D107 D(33,15,21,40) -48.497 -DE/DX = 0.0 ! ! D108 D(34,15,21,40) 72.935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545585 0.000000 3 O 1.445310 2.468417 0.000000 4 C 1.536838 2.567004 2.354729 0.000000 5 C 2.536552 1.535768 2.874760 3.905920 0.000000 6 N 2.458385 1.453174 3.731989 3.077271 2.464081 7 C 2.428263 2.916256 1.423703 3.693046 2.511343 8 C 2.541671 3.909935 2.998266 1.535871 5.077740 9 O 2.434237 3.088629 2.654414 1.420817 4.355450 10 C 2.907960 2.520269 2.421660 4.251160 1.534934 11 O 3.758349 2.384565 4.154521 4.930547 1.421699 12 C 3.573346 2.484389 4.806805 3.767649 3.500065 13 C 3.684338 4.303612 2.315525 4.627969 3.918237 14 O 2.912519 3.501343 2.345246 4.283629 2.922682 15 C 3.900893 5.089262 4.333305 2.535498 6.400871 16 O 2.894876 4.187862 3.644656 2.389656 5.236568 17 C 4.798747 3.816295 6.128794 4.962549 4.624142 18 O 3.937598 2.843737 4.975954 3.892813 3.919772 19 O 4.208448 4.604380 2.854512 4.931483 4.315196 20 O 4.485775 5.291504 3.158380 5.382855 4.872836 21 O 4.897981 6.228361 5.216383 3.744585 7.431848 22 H 1.095369 2.179577 2.077603 2.163499 2.862803 23 H 2.168934 1.093946 2.795854 2.709949 2.158906 24 H 2.148076 2.679381 3.297095 1.094539 4.170797 25 H 2.815846 2.156472 3.270120 4.282812 1.102371 26 H 2.851591 2.116823 4.134116 3.632887 2.702781 27 H 2.770731 4.267581 2.670958 2.164001 5.207383 28 H 2.431559 3.180717 2.097762 1.926724 4.174774 29 H 3.902872 3.477327 3.361416 5.306524 2.175927 30 H 3.288106 2.784719 2.695051 4.362219 2.155161 31 H 4.470709 3.230047 4.709843 5.756622 1.950670 32 H 3.445757 4.301857 2.676957 4.620895 3.869816 33 H 4.170948 5.121879 4.892767 2.729508 6.550035 34 H 4.235550 5.348640 4.421419 2.828850 6.647098 35 H 3.830083 5.156696 4.433056 3.202019 6.189705 36 H 5.448821 4.576078 6.788957 5.325872 5.548055 37 H 5.465772 4.277191 6.705979 5.821721 4.776398 38 H 4.786598 4.032110 6.179985 5.013673 4.785690 39 H 5.071697 5.564556 3.666289 5.692036 5.272805 40 H 5.722561 6.972428 6.096315 4.457695 8.247914 6 7 8 9 10 6 N 0.000000 7 C 4.225661 0.000000 8 C 4.323621 4.313246 0.000000 9 O 3.850711 3.992794 2.436977 0.000000 10 C 3.809090 1.529416 5.259856 4.415281 0.000000 11 O 2.864659 3.775486 6.256007 5.196506 2.444093 12 C 1.376240 5.397906 5.091791 4.259203 4.820094 13 C 5.681747 1.543127 5.011050 4.604308 2.588377 14 O 4.510045 1.395168 4.627971 4.943204 2.374394 15 C 5.347258 5.712638 1.525015 2.906028 6.601728 16 O 4.270957 4.716717 1.423595 3.649479 5.650396 17 C 2.441923 6.656341 6.091622 5.619188 6.074736 18 O 2.284481 5.656864 5.329470 3.963623 5.009204 19 O 6.053602 2.415052 5.500288 4.515336 2.911924 20 O 6.593037 2.418576 5.462471 5.481744 3.608885 21 O 6.453999 6.493684 2.358706 4.245931 7.569377 22 H 2.664377 2.733265 2.643583 3.357516 3.370755 23 H 2.049115 3.369226 4.208231 2.713533 2.818376 24 H 2.655046 4.523488 2.146291 2.030010 4.843528 25 H 2.670483 2.765828 5.239440 5.010678 2.158237 26 H 1.011480 4.460926 4.640293 4.623046 4.122593 27 H 4.961596 3.899917 1.102638 2.728387 5.074968 28 H 4.237730 3.362079 2.748860 0.973265 3.904940 29 H 4.624041 2.156895 6.234530 5.501963 1.096627 30 H 4.142226 2.156646 5.495006 4.173811 1.093493 31 H 3.701950 4.053434 7.006663 6.047393 2.643575 32 H 5.313599 1.918393 4.670071 5.257898 3.183160 33 H 5.102933 6.273054 2.155813 3.167054 6.975821 34 H 5.787895 5.824880 2.167203 2.634844 6.680927 35 H 5.214296 5.497569 1.919691 4.320667 6.535418 36 H 3.272782 7.462539 6.402691 5.867429 6.935165 37 H 3.011962 7.047862 7.025341 6.404008 6.259272 38 H 2.579268 6.683025 5.937798 5.908980 6.262303 39 H 7.010412 3.246273 6.100007 5.208935 3.836960 40 H 7.102800 7.407822 3.201915 4.839166 8.434457 11 12 13 14 15 11 O 0.000000 12 C 3.426419 0.000000 13 C 5.018495 6.775082 0.000000 14 O 4.243918 5.830916 2.383466 0.000000 15 C 7.463478 5.819968 6.259520 6.129635 0.000000 16 O 6.444592 5.152682 5.621398 4.625195 2.409866 17 C 4.413132 1.522531 8.106415 6.872940 6.729267 18 O 3.701607 1.221304 6.874596 6.344767 5.879417 19 O 5.167752 6.952203 1.341332 3.575569 6.563450 20 O 6.034857 7.767564 1.211613 2.662128 6.699599 21 O 8.595785 7.030336 6.922359 6.695687 1.433425 22 H 4.158331 3.932553 4.054820 2.655556 4.107438 23 H 2.572491 2.509572 4.522165 4.260628 5.173245 24 H 4.998606 3.067788 5.604012 5.019633 2.769504 25 H 2.079986 3.873534 4.243087 2.611116 6.650878 26 H 3.168051 2.054199 5.984878 4.429340 5.751322 27 H 6.479670 5.855542 4.308475 4.231474 2.144817 28 H 5.097505 4.816718 3.749377 4.442127 3.424116 29 H 2.754648 5.635730 2.882865 2.589537 7.619914 30 H 2.653080 4.919644 2.779784 3.314305 6.686444 31 H 0.970003 4.306810 5.198422 4.361683 8.282458 32 H 5.202008 6.638020 2.312758 0.975943 6.128010 33 H 7.481027 5.361100 6.996362 6.682694 1.100490 34 H 7.651965 6.174043 6.175047 6.451749 1.096270 35 H 7.414203 6.038260 6.258719 5.341978 2.392955 36 H 5.331451 2.140031 8.860223 7.761758 6.803387 37 H 4.261433 2.145893 8.504799 7.249818 7.742606 38 H 4.791282 2.200464 8.180921 6.687418 6.638057 39 H 6.111963 7.907725 1.874391 4.250927 7.075739 40 H 9.354704 7.542499 7.826661 7.647162 1.965895 16 17 18 19 20 16 O 0.000000 17 C 5.869372 0.000000 18 O 5.687292 2.407184 0.000000 19 O 6.354368 8.386457 6.817334 0.000000 20 O 5.943790 9.034270 7.955363 2.256146 0.000000 21 O 2.696504 7.816164 7.210592 7.372746 7.133893 22 H 2.439066 4.897820 4.565189 4.849205 4.633003 23 H 4.773831 4.009408 2.359462 4.500841 5.626397 24 H 2.605228 4.111847 3.254338 5.886518 6.395493 25 H 5.109594 4.731748 4.561869 4.917155 4.991752 26 H 4.277535 2.536107 3.161410 6.540415 6.776529 27 H 2.081469 6.955455 6.051784 4.842281 4.613687 28 H 3.986384 6.243086 4.542134 3.583964 4.636776 29 H 6.523708 6.777649 5.883173 3.267034 3.703596 30 H 6.116923 6.292608 4.837142 2.568311 3.943905 31 H 7.129780 5.143990 4.632509 5.397148 6.131000 32 H 4.669524 7.683551 7.129400 3.637696 2.149193 33 H 2.699585 6.114251 5.418197 7.269848 7.536315 34 H 3.360303 7.223846 6.025370 6.269023 6.665825 35 H 0.973430 6.672122 6.552564 7.009804 6.447886 36 H 6.246438 1.092190 2.606596 9.061186 9.808259 37 H 6.812361 1.096215 2.864156 8.750472 9.460389 38 H 5.465258 1.095148 3.288549 8.626850 9.002038 39 H 6.992144 9.348581 7.743318 0.976647 2.305348 40 H 3.510518 8.250432 7.662738 8.206280 8.056770 21 22 23 24 25 21 O 0.000000 22 H 4.858122 0.000000 23 H 6.448984 3.070400 0.000000 24 H 4.013963 2.590277 2.797624 0.000000 25 H 7.534269 2.702609 3.057152 4.507476 0.000000 26 H 6.701433 2.655994 2.950517 3.229656 2.481681 27 H 2.631344 2.890876 4.562352 3.056664 5.373701 28 H 4.613316 3.394150 2.833501 2.797603 4.865175 29 H 8.518485 4.192542 3.821446 5.889878 2.478816 30 H 7.764001 4.012838 2.640211 4.959202 3.058244 31 H 9.358777 4.754270 3.495124 5.885596 2.293185 32 H 6.516948 3.130181 5.013554 5.456624 3.571352 33 H 2.094604 4.370954 5.168683 2.509761 6.802492 34 H 2.102928 4.670613 5.230115 3.203456 7.049729 35 H 2.137930 3.363320 5.710067 3.399746 6.029811 36 H 7.902347 5.617934 4.601969 4.355921 5.739305 37 H 8.849226 5.576473 4.438308 5.058163 4.872815 38 H 7.574026 4.639945 4.478582 4.173619 4.652424 39 H 7.779626 5.666797 5.446588 6.690978 5.828601 40 H 0.968101 5.720265 7.122453 4.579913 8.379974 26 27 28 29 30 26 H 0.000000 27 H 5.266783 0.000000 28 H 4.968787 2.652507 0.000000 29 H 4.791424 5.981689 4.950064 0.000000 30 H 4.670544 5.308422 3.607730 1.776996 0.000000 31 H 3.827460 7.147446 5.859950 2.546686 2.963730 32 H 5.228338 4.085331 4.689877 3.351625 4.005352 33 H 5.515064 3.056119 3.911778 8.021094 7.049192 34 H 6.333163 2.452058 3.069556 7.718209 6.597823 35 H 5.186727 2.395167 4.650611 7.385774 6.997046 36 H 3.493447 7.347399 6.601975 7.703336 7.052155 37 H 3.028926 7.824406 6.944490 6.830593 6.465894 38 H 2.272932 6.815803 6.520914 6.926831 6.648506 39 H 7.486353 5.325950 4.244209 4.059361 3.499704 40 H 7.376061 3.553015 5.292930 9.408897 8.577967 31 32 33 34 35 31 H 0.000000 32 H 5.315505 0.000000 33 H 8.350827 6.805764 0.000000 34 H 8.483974 6.436992 1.785185 0.000000 35 H 8.087390 5.246972 2.751154 3.410762 0.000000 36 H 6.107139 8.533885 6.050635 7.260436 6.972581 37 H 4.863056 8.124706 7.169134 8.198394 7.647169 38 H 5.448132 7.450255 6.037037 7.278562 6.215725 39 H 6.290795 4.129807 7.863423 6.706682 7.563855 40 H 10.152633 7.483362 2.276586 2.435334 2.908697 36 37 38 39 40 36 H 0.000000 37 H 1.767727 0.000000 38 H 1.784752 1.777946 0.000000 39 H 10.006495 9.724691 9.579997 0.000000 40 H 8.217092 9.313129 8.027327 8.595653 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124427 0.147399 -0.297723 2 6 0 0.559725 -1.296197 0.041951 3 8 0 -1.228729 0.402213 0.141550 4 6 0 0.964687 1.208824 0.429747 5 6 0 -0.483353 -2.310575 -0.449585 6 7 0 1.865942 -1.571861 -0.532089 7 6 0 -2.216474 -0.495661 -0.353539 8 6 0 0.782597 2.600208 -0.194588 9 8 0 0.656764 1.229808 1.816637 10 6 0 -1.879763 -1.928893 0.060690 11 8 0 -0.088182 -3.590994 0.025383 12 6 0 2.937202 -1.994453 0.221473 13 6 0 -3.516766 0.066289 0.258585 14 8 0 -2.331799 -0.452700 -1.743268 15 6 0 1.600089 3.661173 0.534609 16 8 0 1.204378 2.522416 -1.552039 17 6 0 4.135971 -2.470117 -0.587723 18 8 0 2.934585 -1.992313 1.442772 19 8 0 -3.631489 -0.163325 1.575129 20 8 0 -4.328203 0.682566 -0.396990 21 8 0 1.450999 4.861884 -0.234008 22 1 0 0.184527 0.313590 -1.378743 23 1 0 0.674367 -1.394162 1.125453 24 1 0 2.019593 0.930396 0.342192 25 1 0 -0.493278 -2.296912 -1.551827 26 1 0 1.914427 -1.695739 -1.534782 27 1 0 -0.281581 2.883678 -0.139972 28 1 0 -0.312066 1.155106 1.871719 29 1 0 -2.635881 -2.611371 -0.345637 30 1 0 -1.893749 -2.006389 1.151344 31 1 0 -0.685500 -4.248839 -0.363665 32 1 0 -2.892334 0.317916 -1.954019 33 1 0 2.654423 3.347815 0.570188 34 1 0 1.235933 3.787455 1.560889 35 1 0 1.317066 3.447896 -1.831958 36 1 0 5.049932 -2.171448 -0.069696 37 1 0 4.121563 -3.565182 -0.635823 38 1 0 4.153644 -2.078397 -1.610265 39 1 0 -4.461236 0.261990 1.865762 40 1 0 2.111934 5.501205 0.068732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2901459 0.2692943 0.1638206 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22565 -19.17302 -19.17012 -19.16831 -19.15527 Alpha occ. eigenvalues -- -19.15214 -19.13820 -19.13498 -19.09914 -14.35365 Alpha occ. eigenvalues -- -10.34460 -10.31866 -10.27882 -10.24797 -10.24120 Alpha occ. eigenvalues -- -10.23122 -10.22806 -10.22634 -10.22233 -10.19957 Alpha occ. eigenvalues -- -10.18523 -1.13795 -1.08569 -1.04717 -1.03354 Alpha occ. eigenvalues -- -1.02897 -1.02493 -1.01853 -1.00655 -1.00012 Alpha occ. eigenvalues -- -0.91677 -0.79900 -0.79134 -0.75080 -0.72938 Alpha occ. eigenvalues -- -0.69997 -0.68002 -0.63394 -0.62634 -0.59259 Alpha occ. eigenvalues -- -0.58625 -0.57705 -0.55765 -0.53728 -0.52720 Alpha occ. eigenvalues -- -0.51546 -0.50931 -0.50658 -0.49316 -0.48172 Alpha occ. eigenvalues -- -0.47144 -0.46469 -0.46078 -0.45289 -0.44807 Alpha occ. eigenvalues -- -0.43609 -0.43046 -0.42699 -0.41796 -0.40150 Alpha occ. eigenvalues -- -0.39832 -0.39503 -0.38936 -0.38384 -0.37914 Alpha occ. eigenvalues -- -0.37849 -0.35714 -0.35156 -0.34866 -0.34330 Alpha occ. eigenvalues -- -0.33848 -0.33114 -0.31774 -0.30912 -0.30489 Alpha occ. eigenvalues -- -0.29051 -0.28136 -0.27427 -0.26437 -0.25640 Alpha occ. eigenvalues -- -0.24364 -0.23693 Alpha virt. eigenvalues -- -0.02110 0.03778 0.05097 0.06035 0.06534 Alpha virt. eigenvalues -- 0.07935 0.08406 0.10155 0.11661 0.12526 Alpha virt. eigenvalues -- 0.12703 0.13231 0.14480 0.15207 0.15521 Alpha virt. eigenvalues -- 0.16179 0.16553 0.17267 0.17539 0.18024 Alpha virt. eigenvalues -- 0.18896 0.19373 0.19931 0.20534 0.20911 Alpha virt. eigenvalues -- 0.21382 0.22065 0.22668 0.23430 0.24547 Alpha virt. eigenvalues -- 0.24723 0.25642 0.27047 0.27340 0.29194 Alpha virt. eigenvalues -- 0.31177 0.32132 0.32710 0.34509 0.35486 Alpha virt. eigenvalues -- 0.38735 0.40430 0.50598 0.52117 0.52556 Alpha virt. eigenvalues -- 0.53541 0.54107 0.54774 0.55097 0.56271 Alpha virt. eigenvalues -- 0.57108 0.57487 0.59126 0.60396 0.61532 Alpha virt. eigenvalues -- 0.62062 0.62257 0.62769 0.63171 0.64294 Alpha virt. eigenvalues -- 0.65225 0.65955 0.67004 0.68589 0.69212 Alpha virt. eigenvalues -- 0.70636 0.70775 0.71204 0.73467 0.74899 Alpha virt. eigenvalues -- 0.76007 0.76948 0.77518 0.78020 0.79552 Alpha virt. eigenvalues -- 0.79847 0.80978 0.81404 0.81932 0.83429 Alpha virt. eigenvalues -- 0.83875 0.84109 0.85526 0.85820 0.86373 Alpha virt. eigenvalues -- 0.87070 0.88113 0.89064 0.89391 0.90510 Alpha virt. eigenvalues -- 0.91000 0.91828 0.92069 0.92466 0.93216 Alpha virt. eigenvalues -- 0.94242 0.94688 0.95182 0.95905 0.96834 Alpha virt. eigenvalues -- 0.97400 0.99058 1.00245 1.01011 1.01671 Alpha virt. eigenvalues -- 1.03041 1.04487 1.04614 1.07077 1.07266 Alpha virt. eigenvalues -- 1.09113 1.09345 1.09626 1.10097 1.11570 Alpha virt. eigenvalues -- 1.13793 1.16389 1.17843 1.18972 1.20636 Alpha virt. eigenvalues -- 1.23348 1.24891 1.25663 1.25993 1.27084 Alpha virt. eigenvalues -- 1.28422 1.31062 1.31395 1.32793 1.33528 Alpha virt. eigenvalues -- 1.35101 1.37462 1.39001 1.40013 1.41888 Alpha virt. eigenvalues -- 1.43751 1.45387 1.46737 1.48125 1.49480 Alpha virt. eigenvalues -- 1.51454 1.53725 1.54249 1.56791 1.60406 Alpha virt. eigenvalues -- 1.61223 1.62540 1.63685 1.65310 1.66396 Alpha virt. eigenvalues -- 1.67992 1.69109 1.69627 1.70505 1.71834 Alpha virt. eigenvalues -- 1.72914 1.74455 1.75094 1.76384 1.77412 Alpha virt. eigenvalues -- 1.78641 1.79254 1.80140 1.81417 1.81563 Alpha virt. eigenvalues -- 1.82238 1.83815 1.84067 1.85907 1.86741 Alpha virt. eigenvalues -- 1.87325 1.89895 1.90170 1.91672 1.92641 Alpha virt. eigenvalues -- 1.92907 1.94270 1.95677 1.96552 1.97082 Alpha virt. eigenvalues -- 1.98388 1.99459 2.00546 2.00865 2.01969 Alpha virt. eigenvalues -- 2.03237 2.06043 2.06095 2.07740 2.09187 Alpha virt. eigenvalues -- 2.09763 2.10309 2.12614 2.12959 2.14242 Alpha virt. eigenvalues -- 2.16184 2.18304 2.20050 2.21530 2.24078 Alpha virt. eigenvalues -- 2.25365 2.25801 2.28289 2.29676 2.31012 Alpha virt. eigenvalues -- 2.33530 2.35284 2.36501 2.37222 2.38525 Alpha virt. eigenvalues -- 2.39101 2.40715 2.42139 2.43585 2.45523 Alpha virt. eigenvalues -- 2.47481 2.48859 2.49957 2.51123 2.51387 Alpha virt. eigenvalues -- 2.52369 2.55577 2.56485 2.58292 2.59619 Alpha virt. eigenvalues -- 2.61626 2.64479 2.66598 2.68202 2.69725 Alpha virt. eigenvalues -- 2.71863 2.74347 2.76091 2.77328 2.77595 Alpha virt. eigenvalues -- 2.81998 2.83914 2.87593 2.89139 2.91357 Alpha virt. eigenvalues -- 2.93765 2.95103 2.96083 2.99397 3.00540 Alpha virt. eigenvalues -- 3.01511 3.06899 3.08057 3.14619 3.19544 Alpha virt. eigenvalues -- 3.75877 3.78443 3.79301 3.84073 3.93543 Alpha virt. eigenvalues -- 3.96928 4.01144 4.05104 4.11211 4.20825 Alpha virt. eigenvalues -- 4.23122 4.25836 4.29356 4.37496 4.46837 Alpha virt. eigenvalues -- 4.48797 4.51878 4.59297 4.65101 4.73689 Alpha virt. eigenvalues -- 4.79658 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.121371 2 C 0.000758 3 O -0.555459 4 C 0.110990 5 C 0.120143 6 N -0.604982 7 C 0.467194 8 C 0.125127 9 O -0.640811 10 C -0.305968 11 O -0.620978 12 C 0.605120 13 C 0.561834 14 O -0.633061 15 C -0.053725 16 O -0.658271 17 C -0.543400 18 O -0.496053 19 O -0.551662 20 O -0.468217 21 O -0.641176 22 H 0.165787 23 H 0.202425 24 H 0.160006 25 H 0.126921 26 H 0.319802 27 H 0.123600 28 H 0.404314 29 H 0.145519 30 H 0.179581 31 H 0.392365 32 H 0.415863 33 H 0.128520 34 H 0.147812 35 H 0.409514 36 H 0.185295 37 H 0.184023 38 H 0.146018 39 H 0.421959 40 H 0.401904 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.287158 2 C 0.203183 3 O -0.555459 4 C 0.270996 5 C 0.247064 6 N -0.285180 7 C 0.467194 8 C 0.248727 9 O -0.236497 10 C 0.019133 11 O -0.228613 12 C 0.605120 13 C 0.561834 14 O -0.217198 15 C 0.222606 16 O -0.248757 17 C -0.028063 18 O -0.496053 19 O -0.129702 20 O -0.468217 21 O -0.239272 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6757.8004 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9198 Y= 0.4996 Z= -2.0959 Tot= 2.8858 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C11H19N1O9\MILO\21-Dec-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_acetylneuraminic_acid_3568\\0,1\ C,-0.1678863186,-0.2822949514,0.1340584871\C,1.3775904608,-0.289306016 ,0.1171554583\O,-0.6821002794,1.0514937426,0.3473989608\C,-0.779423140 4,-0.7134376439,-1.2083311772\C,1.940037366,0.4328333285,1.3503424525\ N,1.8698179831,-1.6545546511,0.0428357542\C,-0.2146287152,1.7118400695 ,1.5188694701\C,-2.2676229707,-1.0651358435,-1.065257398\O,-0.58715678 4,0.2915302656,-2.1941270382\C,1.3101558704,1.8260247262,1.4855797224\ O,3.3503520505,0.5131384778,1.1897441251\C,2.7190835879,-2.0877512196, -0.94969938\C,-0.9657016407,3.0588233403,1.4662614983\O,-0.5828712911, 1.0499722577,2.6905439881\C,-2.8845672488,-1.4763427159,-2.3979087004\ O,-2.3692753413,-2.1421711029,-0.1399002011\C,3.3194839408,-3.46722760 39,-0.7158958943\O,2.9769273901,-1.4243125114,-1.942145598\O,-0.500672 6989,3.8946383674,0.5258711929\O,-1.9049438466,3.3058946382,2.19068277 86\O,-4.2156694497,-1.9110330064,-2.0914481352\H,-0.5380543216,-0.9375 567038,0.9299486842\H,1.7319158361,0.2137879768,-0.7873155178\H,-0.249 3194792,-1.6057170038,-1.5559573089\H,1.6893494192,-0.1575555462,2.246 9013669\H,1.7853288405,-2.2233145292,0.8749806342\H,-2.8120128566,-0.1 835819882,-0.6880122824\H,-0.7694274669,1.1364795136,-1.7468210265\H,1 .6576289959,2.316137292,2.4029912489\H,1.6117395119,2.4376078404,0.630 7461114\H,3.7216902422,0.8775362104,2.0084187028\H,-1.5036100638,1.310 8725898,2.8819486427\H,-2.2955778422,-2.2973054436,-2.8340163198\H,-2. 8833538541,-0.6323929801,-3.0975902928\H,-3.2665373458,-2.497357746,-0 .2676835782\H,3.3989508178,-3.9826626904,-1.6755266524\H,4.3326548364, -3.3513817549,-0.3137111928\H,2.7386410674,-4.0822633898,-0.0204098863 \H,-1.0638763113,4.6921122654,0.551892507\H,-4.5707010539,-2.372923204 9,-2.8646419362\\Version=IA64L-G03RevC.02\State=1-A\HF=-1162.3499624\R MSD=9.135e-09\RMSF=2.729e-05\Dipole=-0.5662226,0.1586085,0.9712425\PG= C01 [X(C11H19N1O9)]\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 1 hours 23 minutes 55.1 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 17:21:51 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-25438.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------------- N_acetylneuraminic_acid_3568 ---------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.1678863186,-0.2822949514,0.1340584871 C,0,1.3775904608,-0.289306016,0.1171554583 O,0,-0.6821002794,1.0514937426,0.3473989608 C,0,-0.7794231404,-0.7134376439,-1.2083311772 C,0,1.940037366,0.4328333285,1.3503424525 N,0,1.8698179831,-1.6545546511,0.0428357542 C,0,-0.2146287152,1.7118400695,1.5188694701 C,0,-2.2676229707,-1.0651358435,-1.065257398 O,0,-0.587156784,0.2915302656,-2.1941270382 C,0,1.3101558704,1.8260247262,1.4855797224 O,0,3.3503520505,0.5131384778,1.1897441251 C,0,2.7190835879,-2.0877512196,-0.94969938 C,0,-0.9657016407,3.0588233403,1.4662614983 O,0,-0.5828712911,1.0499722577,2.6905439881 C,0,-2.8845672488,-1.4763427159,-2.3979087004 O,0,-2.3692753413,-2.1421711029,-0.1399002011 C,0,3.3194839408,-3.4672276039,-0.7158958943 O,0,2.9769273901,-1.4243125114,-1.942145598 O,0,-0.5006726989,3.8946383674,0.5258711929 O,0,-1.9049438466,3.3058946382,2.1906827786 O,0,-4.2156694497,-1.9110330064,-2.0914481352 H,0,-0.5380543216,-0.9375567038,0.9299486842 H,0,1.7319158361,0.2137879768,-0.7873155178 H,0,-0.2493194792,-1.6057170038,-1.5559573089 H,0,1.6893494192,-0.1575555462,2.2469013669 H,0,1.7853288405,-2.2233145292,0.8749806342 H,0,-2.8120128566,-0.1835819882,-0.6880122824 H,0,-0.7694274669,1.1364795136,-1.7468210265 H,0,1.6576289959,2.316137292,2.4029912489 H,0,1.6117395119,2.4376078404,0.6307461114 H,0,3.7216902422,0.8775362104,2.0084187028 H,0,-1.5036100638,1.3108725898,2.8819486427 H,0,-2.2955778422,-2.2973054436,-2.8340163198 H,0,-2.8833538541,-0.6323929801,-3.0975902928 H,0,-3.2665373458,-2.497357746,-0.2676835782 H,0,3.3989508178,-3.9826626904,-1.6755266524 H,0,4.3326548364,-3.3513817549,-0.3137111928 H,0,2.7386410674,-4.0822633898,-0.0204098863 H,0,-1.0638763113,4.6921122654,0.551892507 H,0,-4.5707010539,-2.3729232049,-2.8646419362 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545585 0.000000 3 O 1.445310 2.468417 0.000000 4 C 1.536838 2.567004 2.354729 0.000000 5 C 2.536552 1.535768 2.874760 3.905920 0.000000 6 N 2.458385 1.453174 3.731989 3.077271 2.464081 7 C 2.428263 2.916256 1.423703 3.693046 2.511343 8 C 2.541671 3.909935 2.998266 1.535871 5.077740 9 O 2.434237 3.088629 2.654414 1.420817 4.355450 10 C 2.907960 2.520269 2.421660 4.251160 1.534934 11 O 3.758349 2.384565 4.154521 4.930547 1.421699 12 C 3.573346 2.484389 4.806805 3.767649 3.500065 13 C 3.684338 4.303612 2.315525 4.627969 3.918237 14 O 2.912519 3.501343 2.345246 4.283629 2.922682 15 C 3.900893 5.089262 4.333305 2.535498 6.400871 16 O 2.894876 4.187862 3.644656 2.389656 5.236568 17 C 4.798747 3.816295 6.128794 4.962549 4.624142 18 O 3.937598 2.843737 4.975954 3.892813 3.919772 19 O 4.208448 4.604380 2.854512 4.931483 4.315196 20 O 4.485775 5.291504 3.158380 5.382855 4.872836 21 O 4.897981 6.228361 5.216383 3.744585 7.431848 22 H 1.095369 2.179577 2.077603 2.163499 2.862803 23 H 2.168934 1.093946 2.795854 2.709949 2.158906 24 H 2.148076 2.679381 3.297095 1.094539 4.170797 25 H 2.815846 2.156472 3.270120 4.282812 1.102371 26 H 2.851591 2.116823 4.134116 3.632887 2.702781 27 H 2.770731 4.267581 2.670958 2.164001 5.207383 28 H 2.431559 3.180717 2.097762 1.926724 4.174774 29 H 3.902872 3.477327 3.361416 5.306524 2.175927 30 H 3.288106 2.784719 2.695051 4.362219 2.155161 31 H 4.470709 3.230047 4.709843 5.756622 1.950670 32 H 3.445757 4.301857 2.676957 4.620895 3.869816 33 H 4.170948 5.121879 4.892767 2.729508 6.550035 34 H 4.235550 5.348640 4.421419 2.828850 6.647098 35 H 3.830083 5.156696 4.433056 3.202019 6.189705 36 H 5.448821 4.576078 6.788957 5.325872 5.548055 37 H 5.465772 4.277191 6.705979 5.821721 4.776398 38 H 4.786598 4.032110 6.179985 5.013673 4.785690 39 H 5.071697 5.564556 3.666289 5.692036 5.272805 40 H 5.722561 6.972428 6.096315 4.457695 8.247914 6 7 8 9 10 6 N 0.000000 7 C 4.225661 0.000000 8 C 4.323621 4.313246 0.000000 9 O 3.850711 3.992794 2.436977 0.000000 10 C 3.809090 1.529416 5.259856 4.415281 0.000000 11 O 2.864659 3.775486 6.256007 5.196506 2.444093 12 C 1.376240 5.397906 5.091791 4.259203 4.820094 13 C 5.681747 1.543127 5.011050 4.604308 2.588377 14 O 4.510045 1.395168 4.627971 4.943204 2.374394 15 C 5.347258 5.712638 1.525015 2.906028 6.601728 16 O 4.270957 4.716717 1.423595 3.649479 5.650396 17 C 2.441923 6.656341 6.091622 5.619188 6.074736 18 O 2.284481 5.656864 5.329470 3.963623 5.009204 19 O 6.053602 2.415052 5.500288 4.515336 2.911924 20 O 6.593037 2.418576 5.462471 5.481744 3.608885 21 O 6.453999 6.493684 2.358706 4.245931 7.569377 22 H 2.664377 2.733265 2.643583 3.357516 3.370755 23 H 2.049115 3.369226 4.208231 2.713533 2.818376 24 H 2.655046 4.523488 2.146291 2.030010 4.843528 25 H 2.670483 2.765828 5.239440 5.010678 2.158237 26 H 1.011480 4.460926 4.640293 4.623046 4.122593 27 H 4.961596 3.899917 1.102638 2.728387 5.074968 28 H 4.237730 3.362079 2.748860 0.973265 3.904940 29 H 4.624041 2.156895 6.234530 5.501963 1.096627 30 H 4.142226 2.156646 5.495006 4.173811 1.093493 31 H 3.701950 4.053434 7.006663 6.047393 2.643575 32 H 5.313599 1.918393 4.670071 5.257898 3.183160 33 H 5.102933 6.273054 2.155813 3.167054 6.975821 34 H 5.787895 5.824880 2.167203 2.634844 6.680927 35 H 5.214296 5.497569 1.919691 4.320667 6.535418 36 H 3.272782 7.462539 6.402691 5.867429 6.935165 37 H 3.011962 7.047862 7.025341 6.404008 6.259272 38 H 2.579268 6.683025 5.937798 5.908980 6.262303 39 H 7.010412 3.246273 6.100007 5.208935 3.836960 40 H 7.102800 7.407822 3.201915 4.839166 8.434457 11 12 13 14 15 11 O 0.000000 12 C 3.426419 0.000000 13 C 5.018495 6.775082 0.000000 14 O 4.243918 5.830916 2.383466 0.000000 15 C 7.463478 5.819968 6.259520 6.129635 0.000000 16 O 6.444592 5.152682 5.621398 4.625195 2.409866 17 C 4.413132 1.522531 8.106415 6.872940 6.729267 18 O 3.701607 1.221304 6.874596 6.344767 5.879417 19 O 5.167752 6.952203 1.341332 3.575569 6.563450 20 O 6.034857 7.767564 1.211613 2.662128 6.699599 21 O 8.595785 7.030336 6.922359 6.695687 1.433425 22 H 4.158331 3.932553 4.054820 2.655556 4.107438 23 H 2.572491 2.509572 4.522165 4.260628 5.173245 24 H 4.998606 3.067788 5.604012 5.019633 2.769504 25 H 2.079986 3.873534 4.243087 2.611116 6.650878 26 H 3.168051 2.054199 5.984878 4.429340 5.751322 27 H 6.479670 5.855542 4.308475 4.231474 2.144817 28 H 5.097505 4.816718 3.749377 4.442127 3.424116 29 H 2.754648 5.635730 2.882865 2.589537 7.619914 30 H 2.653080 4.919644 2.779784 3.314305 6.686444 31 H 0.970003 4.306810 5.198422 4.361683 8.282458 32 H 5.202008 6.638020 2.312758 0.975943 6.128010 33 H 7.481027 5.361100 6.996362 6.682694 1.100490 34 H 7.651965 6.174043 6.175047 6.451749 1.096270 35 H 7.414203 6.038260 6.258719 5.341978 2.392955 36 H 5.331451 2.140031 8.860223 7.761758 6.803387 37 H 4.261433 2.145893 8.504799 7.249818 7.742606 38 H 4.791282 2.200464 8.180921 6.687418 6.638057 39 H 6.111963 7.907725 1.874391 4.250927 7.075739 40 H 9.354704 7.542499 7.826661 7.647162 1.965895 16 17 18 19 20 16 O 0.000000 17 C 5.869372 0.000000 18 O 5.687292 2.407184 0.000000 19 O 6.354368 8.386457 6.817334 0.000000 20 O 5.943790 9.034270 7.955363 2.256146 0.000000 21 O 2.696504 7.816164 7.210592 7.372746 7.133893 22 H 2.439066 4.897820 4.565189 4.849205 4.633003 23 H 4.773831 4.009408 2.359462 4.500841 5.626397 24 H 2.605228 4.111847 3.254338 5.886518 6.395493 25 H 5.109594 4.731748 4.561869 4.917155 4.991752 26 H 4.277535 2.536107 3.161410 6.540415 6.776529 27 H 2.081469 6.955455 6.051784 4.842281 4.613687 28 H 3.986384 6.243086 4.542134 3.583964 4.636776 29 H 6.523708 6.777649 5.883173 3.267034 3.703596 30 H 6.116923 6.292608 4.837142 2.568311 3.943905 31 H 7.129780 5.143990 4.632509 5.397148 6.131000 32 H 4.669524 7.683551 7.129400 3.637696 2.149193 33 H 2.699585 6.114251 5.418197 7.269848 7.536315 34 H 3.360303 7.223846 6.025370 6.269023 6.665825 35 H 0.973430 6.672122 6.552564 7.009804 6.447886 36 H 6.246438 1.092190 2.606596 9.061186 9.808259 37 H 6.812361 1.096215 2.864156 8.750472 9.460389 38 H 5.465258 1.095148 3.288549 8.626850 9.002038 39 H 6.992144 9.348581 7.743318 0.976647 2.305348 40 H 3.510518 8.250432 7.662738 8.206280 8.056770 21 22 23 24 25 21 O 0.000000 22 H 4.858122 0.000000 23 H 6.448984 3.070400 0.000000 24 H 4.013963 2.590277 2.797624 0.000000 25 H 7.534269 2.702609 3.057152 4.507476 0.000000 26 H 6.701433 2.655994 2.950517 3.229656 2.481681 27 H 2.631344 2.890876 4.562352 3.056664 5.373701 28 H 4.613316 3.394150 2.833501 2.797603 4.865175 29 H 8.518485 4.192542 3.821446 5.889878 2.478816 30 H 7.764001 4.012838 2.640211 4.959202 3.058244 31 H 9.358777 4.754270 3.495124 5.885596 2.293185 32 H 6.516948 3.130181 5.013554 5.456624 3.571352 33 H 2.094604 4.370954 5.168683 2.509761 6.802492 34 H 2.102928 4.670613 5.230115 3.203456 7.049729 35 H 2.137930 3.363320 5.710067 3.399746 6.029811 36 H 7.902347 5.617934 4.601969 4.355921 5.739305 37 H 8.849226 5.576473 4.438308 5.058163 4.872815 38 H 7.574026 4.639945 4.478582 4.173619 4.652424 39 H 7.779626 5.666797 5.446588 6.690978 5.828601 40 H 0.968101 5.720265 7.122453 4.579913 8.379974 26 27 28 29 30 26 H 0.000000 27 H 5.266783 0.000000 28 H 4.968787 2.652507 0.000000 29 H 4.791424 5.981689 4.950064 0.000000 30 H 4.670544 5.308422 3.607730 1.776996 0.000000 31 H 3.827460 7.147446 5.859950 2.546686 2.963730 32 H 5.228338 4.085331 4.689877 3.351625 4.005352 33 H 5.515064 3.056119 3.911778 8.021094 7.049192 34 H 6.333163 2.452058 3.069556 7.718209 6.597823 35 H 5.186727 2.395167 4.650611 7.385774 6.997046 36 H 3.493447 7.347399 6.601975 7.703336 7.052155 37 H 3.028926 7.824406 6.944490 6.830593 6.465894 38 H 2.272932 6.815803 6.520914 6.926831 6.648506 39 H 7.486353 5.325950 4.244209 4.059361 3.499704 40 H 7.376061 3.553015 5.292930 9.408897 8.577967 31 32 33 34 35 31 H 0.000000 32 H 5.315505 0.000000 33 H 8.350827 6.805764 0.000000 34 H 8.483974 6.436992 1.785185 0.000000 35 H 8.087390 5.246972 2.751154 3.410762 0.000000 36 H 6.107139 8.533885 6.050635 7.260436 6.972581 37 H 4.863056 8.124706 7.169134 8.198394 7.647169 38 H 5.448132 7.450255 6.037037 7.278562 6.215725 39 H 6.290795 4.129807 7.863423 6.706682 7.563855 40 H 10.152633 7.483362 2.276586 2.435334 2.908697 36 37 38 39 40 36 H 0.000000 37 H 1.767727 0.000000 38 H 1.784752 1.777946 0.000000 39 H 10.006495 9.724691 9.579997 0.000000 40 H 8.217092 9.313129 8.027327 8.595653 0.000000 Framework group C1[X(C11H19NO9)] Deg. of freedom 114 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124427 0.147399 -0.297723 2 6 0 0.559725 -1.296197 0.041951 3 8 0 -1.228729 0.402213 0.141550 4 6 0 0.964687 1.208824 0.429747 5 6 0 -0.483353 -2.310575 -0.449585 6 7 0 1.865942 -1.571861 -0.532089 7 6 0 -2.216474 -0.495661 -0.353539 8 6 0 0.782597 2.600208 -0.194588 9 8 0 0.656764 1.229808 1.816637 10 6 0 -1.879763 -1.928893 0.060690 11 8 0 -0.088182 -3.590994 0.025383 12 6 0 2.937202 -1.994453 0.221473 13 6 0 -3.516766 0.066289 0.258585 14 8 0 -2.331799 -0.452700 -1.743268 15 6 0 1.600089 3.661173 0.534609 16 8 0 1.204378 2.522416 -1.552039 17 6 0 4.135971 -2.470117 -0.587723 18 8 0 2.934585 -1.992313 1.442772 19 8 0 -3.631489 -0.163325 1.575129 20 8 0 -4.328203 0.682566 -0.396990 21 8 0 1.450999 4.861884 -0.234008 22 1 0 0.184527 0.313590 -1.378743 23 1 0 0.674367 -1.394162 1.125453 24 1 0 2.019593 0.930396 0.342192 25 1 0 -0.493278 -2.296912 -1.551827 26 1 0 1.914427 -1.695739 -1.534782 27 1 0 -0.281581 2.883678 -0.139972 28 1 0 -0.312066 1.155106 1.871719 29 1 0 -2.635881 -2.611371 -0.345637 30 1 0 -1.893749 -2.006389 1.151344 31 1 0 -0.685500 -4.248839 -0.363665 32 1 0 -2.892334 0.317916 -1.954019 33 1 0 2.654423 3.347815 0.570188 34 1 0 1.235933 3.787455 1.560889 35 1 0 1.317066 3.447896 -1.831958 36 1 0 5.049932 -2.171448 -0.069696 37 1 0 4.121563 -3.565182 -0.635823 38 1 0 4.153644 -2.078397 -1.610265 39 1 0 -4.461236 0.261990 1.865762 40 1 0 2.111934 5.501205 0.068732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2901459 0.2692943 0.1638206 284 basis functions, 429 primitive gaussians, 284 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1943.9536355830 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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) (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) SCF Done: E(RPBE+HF-PBE) = -1154.83969068 A.U. after 12 cycles Convg = 0.7007D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 284 NOA= 82 NOB= 82 NVA= 202 NVB= 202 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 140.0071 Anisotropy = 45.2264 XX= 165.0604 YX= -9.6261 ZX= -7.5298 XY= -10.7023 YY= 140.1046 ZY= 0.3356 XZ= -11.3944 YZ= 0.3667 ZZ= 114.8561 Eigenvalues: 113.0454 136.8178 170.1580 2 C Isotropic = 160.7622 Anisotropy = 25.7701 XX= 172.6435 YX= 6.6362 ZX= -7.2594 XY= 2.2705 YY= 172.8466 ZY= 3.0881 XZ= -12.5358 YZ= 2.4760 ZZ= 136.7964 Eigenvalues: 133.8705 170.4737 177.9422 3 O Isotropic = 275.3753 Anisotropy = 56.1429 XX= 261.2736 YX= 30.8781 ZX= 7.7991 XY= 19.6019 YY= 271.0611 ZY= 28.6336 XZ= -10.1978 YZ= 19.7757 ZZ= 293.7911 Eigenvalues: 235.4008 277.9211 312.8039 4 C Isotropic = 141.7992 Anisotropy = 33.8928 XX= 121.0341 YX= 0.6631 ZX= -10.6538 XY= 2.2842 YY= 143.4046 ZY= -7.6471 XZ= -5.8603 YZ= -4.2838 ZZ= 160.9589 Eigenvalues: 119.3904 141.6129 164.3944 5 C Isotropic = 142.8037 Anisotropy = 41.6251 XX= 135.4457 YX= -3.2579 ZX= 1.8615 XY= -1.8650 YY= 164.3067 ZY= -15.8204 XZ= -1.7696 YZ= -16.0408 ZZ= 128.6587 Eigenvalues: 122.5179 135.3394 170.5538 6 N Isotropic = 165.0686 Anisotropy = 107.3404 XX= 216.5784 YX= -11.4602 ZX= 24.9721 XY= -1.1739 YY= 169.4455 ZY= -7.0060 XZ= 70.7159 YZ= -21.7008 ZZ= 109.1819 Eigenvalues: 89.3862 169.1907 236.6289 7 C Isotropic = 118.7317 Anisotropy = 24.3960 XX= 114.5870 YX= 18.4965 ZX= 7.5844 XY= 19.3608 YY= 114.6860 ZY= -1.9222 XZ= 5.0876 YZ= -1.6294 ZZ= 126.9221 Eigenvalues: 94.6775 126.5220 134.9957 8 C Isotropic = 142.1184 Anisotropy = 37.5212 XX= 125.1736 YX= -0.8115 ZX= -4.1181 XY= 7.0134 YY= 136.2790 ZY= -13.4190 XZ= -9.5882 YZ= 2.7685 ZZ= 164.9027 Eigenvalues: 123.6251 135.5976 167.1326 9 O Isotropic = 331.1252 Anisotropy = 47.9825 XX= 359.5153 YX= 9.5086 ZX= -9.2392 XY= 15.2205 YY= 318.3783 ZY= -17.0574 XZ= 8.6416 YZ= -1.5785 ZZ= 315.4821 Eigenvalues: 306.2458 324.0163 363.1136 10 C Isotropic = 168.2957 Anisotropy = 26.9461 XX= 164.5684 YX= -16.5306 ZX= 2.8902 XY= -5.3865 YY= 179.7056 ZY= -8.2360 XZ= -2.6549 YZ= -1.8640 ZZ= 160.6131 Eigenvalues: 157.0500 161.5773 186.2598 11 O Isotropic = 297.0072 Anisotropy = 69.8315 XX= 301.7597 YX= 45.0332 ZX= 5.8453 XY= 13.6741 YY= 314.0054 ZY= 13.0631 XZ= 23.7046 YZ= 13.6924 ZZ= 275.2565 Eigenvalues: 268.6578 278.8022 343.5615 12 C Isotropic = 59.6783 Anisotropy = 96.9520 XX= -5.5459 YX= 47.5361 ZX= 6.3536 XY= 48.1625 YY= 106.6645 ZY= -3.0644 XZ= -5.8942 YZ= 1.1057 ZZ= 77.9161 Eigenvalues: -23.1821 77.9040 124.3129 13 C Isotropic = 49.8105 Anisotropy = 86.6461 XX= 58.0264 YX= 20.6243 ZX= 42.7378 XY= 15.3986 YY= 98.3254 ZY= -2.2358 XZ= 63.1419 YZ= -11.2318 ZZ= -6.9202 Eigenvalues: -38.1448 80.0018 107.5746 14 O Isotropic = 281.8728 Anisotropy = 29.8125 XX= 274.2618 YX= 2.3080 ZX= 13.5888 XY= 5.7027 YY= 284.3882 ZY= -13.9388 XZ= 17.5406 YZ= -10.6051 ZZ= 286.9683 Eigenvalues: 259.3753 284.4952 301.7477 15 C Isotropic = 143.9101 Anisotropy = 47.6374 XX= 125.8718 YX= -0.3204 ZX= 2.6177 XY= 0.6128 YY= 171.3488 ZY= -9.5838 XZ= 7.0132 YZ= -16.9593 ZZ= 134.5095 Eigenvalues: 122.9106 133.1512 175.6684 16 O Isotropic = 321.9273 Anisotropy = 41.2293 XX= 324.5270 YX= 8.5959 ZX= -41.5720 XY= 12.7087 YY= 336.4354 ZY= -10.6713 XZ= -2.4995 YZ= 0.4729 ZZ= 304.8194 Eigenvalues: 290.4814 325.8870 349.4135 17 C Isotropic = 183.0735 Anisotropy = 41.4143 XX= 200.5126 YX= -8.8615 ZX= -11.9123 XY= -12.9140 YY= 165.8810 ZY= 6.2285 XZ= -14.2356 YZ= 4.0552 ZZ= 182.8269 Eigenvalues: 162.6296 175.9078 210.6830 18 O Isotropic = -56.7951 Anisotropy = 639.3177 XX= -109.7484 YX= 183.6155 ZX= -75.7005 XY= 181.1954 YY= 299.8363 ZY= 2.8164 XZ= -35.0123 YZ= 18.9547 ZZ= -360.4732 Eigenvalues: -376.2844 -163.5177 369.4167 19 O Isotropic = 171.2709 Anisotropy = 142.8699 XX= 72.9173 YX= 82.1216 ZX= 40.9800 XY= 90.7660 YY= 175.5647 ZY= -28.3330 XZ= -63.7391 YZ= 28.0809 ZZ= 265.3308 Eigenvalues: 23.3099 223.9854 266.5176 20 O Isotropic = -33.0138 Anisotropy = 548.8043 XX= -78.3363 YX= 238.1132 ZX= 1.9975 XY= 193.8749 YY= 200.8947 ZY= 85.6867 XZ= 31.8538 YZ= 98.9742 ZZ= -221.5996 Eigenvalues: -251.0964 -180.8007 332.8558 21 O Isotropic = 330.6604 Anisotropy = 88.6153 XX= 348.2437 YX= 31.3848 ZX= 23.2649 XY= 26.7677 YY= 350.3780 ZY= 7.6035 XZ= 23.2668 YZ= 39.3389 ZZ= 293.3595 Eigenvalues: 282.0242 320.2197 389.7373 22 H Isotropic = 27.8597 Anisotropy = 5.2221 XX= 27.1891 YX= 1.1340 ZX= -2.2115 XY= 2.4621 YY= 27.9455 ZY= -2.6655 XZ= -0.4714 YZ= -1.2505 ZZ= 28.4445 Eigenvalues: 25.6999 26.5380 31.3410 23 H Isotropic = 27.4128 Anisotropy = 3.7175 XX= 27.1535 YX= -1.6553 ZX= 1.6134 XY= -1.3310 YY= 26.3155 ZY= 0.0260 XZ= 1.4608 YZ= -0.0397 ZZ= 28.7693 Eigenvalues: 24.9321 27.4152 29.8911 24 H Isotropic = 28.5289 Anisotropy = 5.2697 XX= 30.7924 YX= -0.4142 ZX= 0.4099 XY= -1.8161 YY= 30.8793 ZY= 1.0159 XZ= -1.7177 YZ= 0.1011 ZZ= 23.9149 Eigenvalues: 23.8236 29.7210 32.0420 25 H Isotropic = 28.1207 Anisotropy = 3.3894 XX= 26.4139 YX= -1.9560 ZX= 1.4071 XY= -1.8915 YY= 27.8438 ZY= -0.2119 XZ= 0.5664 YZ= 0.7266 ZZ= 30.1042 Eigenvalues: 24.8996 29.0822 30.3803 26 H Isotropic = 28.3002 Anisotropy = 7.2970 XX= 30.8024 YX= -2.9655 ZX= -2.0564 XY= -3.0896 YY= 23.0039 ZY= 1.8128 XZ= -0.4573 YZ= 0.9006 ZZ= 31.0943 Eigenvalues: 21.8808 29.8550 33.1649 27 H Isotropic = 28.3070 Anisotropy = 4.9615 XX= 30.8623 YX= 0.2511 ZX= -1.3174 XY= 1.2817 YY= 29.2974 ZY= 0.2038 XZ= -2.2988 YZ= -0.4474 ZZ= 24.7614 Eigenvalues: 24.2643 29.0420 31.6147 28 H Isotropic = 30.9666 Anisotropy = 16.9566 XX= 41.1413 YX= 3.0190 ZX= -3.8327 XY= 3.9669 YY= 22.4792 ZY= 4.2484 XZ= -2.3951 YZ= 2.4135 ZZ= 29.2793 Eigenvalues: 20.1809 30.4479 42.2710 29 H Isotropic = 30.3830 Anisotropy = 9.0033 XX= 32.0688 YX= 3.7750 ZX= 1.0987 XY= 3.1155 YY= 33.1660 ZY= 1.8589 XZ= 1.4133 YZ= 0.4914 ZZ= 25.9141 Eigenvalues: 25.6248 29.1389 36.3852 30 H Isotropic = 29.7643 Anisotropy = 6.6689 XX= 28.4386 YX= -0.2149 ZX= -2.9154 XY= -1.2402 YY= 28.4676 ZY= -2.3669 XZ= -2.8643 YZ= -1.2792 ZZ= 32.3866 Eigenvalues: 25.9484 29.1342 34.2102 31 H Isotropic = 32.7840 Anisotropy = 20.1514 XX= 30.4796 YX= 6.4478 ZX= 4.6706 XY= 6.1579 YY= 41.9721 ZY= 4.1700 XZ= 3.9660 YZ= 3.8511 ZZ= 25.9001 Eigenvalues: 23.2994 28.8343 46.2182 32 H Isotropic = 28.9333 Anisotropy = 19.5650 XX= 29.5298 YX= -8.2273 ZX= 4.0384 XY= -9.0348 YY= 29.5795 ZY= -6.7953 XZ= 4.5671 YZ= -5.3554 ZZ= 27.6907 Eigenvalues: 20.5459 24.2774 41.9766 33 H Isotropic = 28.6067 Anisotropy = 5.7569 XX= 30.4659 YX= 0.4068 ZX= 2.7055 XY= -0.5688 YY= 30.6539 ZY= -1.7969 XZ= 3.5347 YZ= -2.4414 ZZ= 24.7004 Eigenvalues: 22.8617 30.5138 32.4447 34 H Isotropic = 27.8733 Anisotropy = 5.3423 XX= 22.2284 YX= 1.2933 ZX= -1.1848 XY= 2.4895 YY= 30.1913 ZY= -0.3132 XZ= -1.0930 YZ= 1.3477 ZZ= 31.2000 Eigenvalues: 21.6449 30.5401 31.4348 35 H Isotropic = 30.2462 Anisotropy = 21.0347 XX= 18.7156 YX= 4.5441 ZX= -0.4007 XY= 3.4930 YY= 40.7279 ZY= -6.3272 XZ= -2.0677 YZ= -5.5442 ZZ= 31.2951 Eigenvalues: 18.0021 28.4672 44.2693 36 H Isotropic = 29.9235 Anisotropy = 10.5459 XX= 36.3991 YX= 0.7810 ZX= 3.3527 XY= 0.2617 YY= 26.0858 ZY= 0.4105 XZ= 1.1026 YZ= 0.8971 ZZ= 27.2856 Eigenvalues: 25.7759 27.0405 36.9541 37 H Isotropic = 29.5751 Anisotropy = 9.2852 XX= 28.7848 YX= -2.9753 ZX= -0.7417 XY= -2.8818 YY= 34.1549 ZY= 1.3584 XZ= -1.1163 YZ= 1.7410 ZZ= 25.7856 Eigenvalues: 25.4394 27.5207 35.7652 38 H Isotropic = 30.4214 Anisotropy = 7.5511 XX= 31.0315 YX= -1.2648 ZX= -3.3796 XY= -1.5201 YY= 26.6566 ZY= -1.0495 XZ= -2.3065 YZ= -2.0617 ZZ= 33.5761 Eigenvalues: 25.5201 30.2886 35.4554 39 H Isotropic = 26.3294 Anisotropy = 14.4593 XX= 29.1034 YX= -1.3531 ZX= -6.2568 XY= -1.0090 YY= 23.7189 ZY= 2.6210 XZ= -8.5888 YZ= 4.0810 ZZ= 26.1658 Eigenvalues: 19.2076 23.8116 35.9689 40 H Isotropic = 32.5785 Anisotropy = 22.3226 XX= 32.2577 YX= 10.2028 ZX= 4.7548 XY= 10.2870 YY= 39.4443 ZY= 1.9923 XZ= 4.6031 YZ= 1.1303 ZZ= 26.0336 Eigenvalues: 22.2693 28.0060 47.4603 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19243 -19.14397 -19.14229 -19.13203 -19.11313 Alpha occ. eigenvalues -- -19.10877 -19.09412 -19.09010 -19.06734 -14.33732 Alpha occ. eigenvalues -- -10.33449 -10.30808 -10.26723 -10.23544 -10.22920 Alpha occ. eigenvalues -- -10.21690 -10.21496 -10.21136 -10.21115 -10.18752 Alpha occ. eigenvalues -- -10.17392 -1.17993 -1.12022 -1.08797 -1.06492 Alpha occ. eigenvalues -- -1.06002 -1.05334 -1.05198 -1.03177 -1.02262 Alpha occ. eigenvalues -- -0.94485 -0.82523 -0.81746 -0.77367 -0.75365 Alpha occ. eigenvalues -- -0.72198 -0.70208 -0.65216 -0.64274 -0.60619 Alpha occ. eigenvalues -- -0.59872 -0.59126 -0.57777 -0.55229 -0.53630 Alpha occ. eigenvalues -- -0.52864 -0.52163 -0.51099 -0.50356 -0.49424 Alpha occ. eigenvalues -- -0.48463 -0.48018 -0.47019 -0.46787 -0.45933 Alpha occ. eigenvalues -- -0.44710 -0.43540 -0.43478 -0.42372 -0.40888 Alpha occ. eigenvalues -- -0.40218 -0.39951 -0.39216 -0.39042 -0.38461 Alpha occ. eigenvalues -- -0.37879 -0.36127 -0.35111 -0.34724 -0.34392 Alpha occ. eigenvalues -- -0.33456 -0.32496 -0.31290 -0.30954 -0.30601 Alpha occ. eigenvalues -- -0.29066 -0.27670 -0.27057 -0.25956 -0.24992 Alpha occ. eigenvalues -- -0.24459 -0.23996 Alpha virt. eigenvalues -- -0.00830 0.05391 0.09138 0.09936 0.10706 Alpha virt. eigenvalues -- 0.11677 0.12066 0.13425 0.14708 0.16107 Alpha virt. eigenvalues -- 0.16364 0.17160 0.17696 0.18466 0.18749 Alpha virt. eigenvalues -- 0.19334 0.19591 0.20186 0.20855 0.22110 Alpha virt. eigenvalues -- 0.22215 0.22767 0.22964 0.23829 0.24027 Alpha virt. eigenvalues -- 0.24857 0.25312 0.26296 0.26361 0.27498 Alpha virt. eigenvalues -- 0.28108 0.29443 0.30122 0.30765 0.32609 Alpha virt. eigenvalues -- 0.34456 0.35559 0.36575 0.38276 0.41731 Alpha virt. eigenvalues -- 0.45549 0.46502 0.67402 0.69109 0.69543 Alpha virt. eigenvalues -- 0.70578 0.71445 0.73016 0.73439 0.74271 Alpha virt. eigenvalues -- 0.74675 0.75495 0.76372 0.76706 0.77457 Alpha virt. eigenvalues -- 0.78075 0.78696 0.79570 0.80337 0.80966 Alpha virt. eigenvalues -- 0.81493 0.83783 0.85173 0.86272 0.87896 Alpha virt. eigenvalues -- 0.88854 0.89405 0.93115 0.94556 0.94967 Alpha virt. eigenvalues -- 0.96129 0.97369 0.98846 0.99634 1.00322 Alpha virt. eigenvalues -- 1.02975 1.03345 1.04631 1.05593 1.06001 Alpha virt. eigenvalues -- 1.06590 1.07721 1.07971 1.09439 1.11069 Alpha virt. eigenvalues -- 1.13239 1.13688 1.15053 1.15804 1.17974 Alpha virt. eigenvalues -- 1.23794 1.28104 1.29283 1.32448 1.33567 Alpha virt. eigenvalues -- 1.37299 1.41800 1.43382 1.45641 1.51350 Alpha virt. eigenvalues -- 1.53464 1.56134 1.56820 1.57091 1.58995 Alpha virt. eigenvalues -- 1.60131 1.60654 1.61460 1.61961 1.62099 Alpha virt. eigenvalues -- 1.62379 1.63122 1.66987 1.67881 1.68603 Alpha virt. eigenvalues -- 1.69593 1.69731 1.70979 1.71254 1.72764 Alpha virt. eigenvalues -- 1.73601 1.74889 1.75926 1.77712 1.80760 Alpha virt. eigenvalues -- 1.80997 1.88696 1.92022 1.92367 1.97241 Alpha virt. eigenvalues -- 2.00611 2.01442 2.02896 2.03725 2.04587 Alpha virt. eigenvalues -- 2.04665 2.06410 2.08699 2.09114 2.10196 Alpha virt. eigenvalues -- 2.11092 2.11662 2.12322 2.14364 2.15384 Alpha virt. eigenvalues -- 2.16650 2.18416 2.19242 2.21975 2.23996 Alpha virt. eigenvalues -- 2.25012 2.27170 2.27467 2.28812 2.31500 Alpha virt. eigenvalues -- 2.32752 2.34705 2.35872 2.36274 2.40524 Alpha virt. eigenvalues -- 2.42007 2.44167 2.45124 2.47821 2.48685 Alpha virt. eigenvalues -- 2.51016 2.53491 2.53679 2.56563 2.58481 Alpha virt. eigenvalues -- 2.59752 2.61018 2.62844 2.65974 2.66712 Alpha virt. eigenvalues -- 2.67379 2.68254 2.68984 2.70160 2.72341 Alpha virt. eigenvalues -- 2.74739 2.76025 2.78723 2.80003 2.80760 Alpha virt. eigenvalues -- 2.81118 2.83914 2.85048 2.85750 2.87612 Alpha virt. eigenvalues -- 2.88672 2.97056 3.02853 3.15619 3.22066 Alpha virt. eigenvalues -- 3.29170 3.32009 3.36208 3.40452 3.46486 Alpha virt. eigenvalues -- 3.50253 3.61208 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.081830 2 C -0.029418 3 O -0.542034 4 C 0.068630 5 C 0.084566 6 N -0.623904 7 C 0.325621 8 C 0.031855 9 O -0.478757 10 C -0.279514 11 O -0.467071 12 C 0.625353 13 C 0.697819 14 O -0.479030 15 C -0.028653 16 O -0.496161 17 C -0.477626 18 O -0.506228 19 O -0.462044 20 O -0.493973 21 O -0.496830 22 H 0.191791 23 H 0.228539 24 H 0.196880 25 H 0.152190 26 H 0.239219 27 H 0.153260 28 H 0.258579 29 H 0.163048 30 H 0.199074 31 H 0.252475 32 H 0.276803 33 H 0.138391 34 H 0.151032 35 H 0.262883 36 H 0.190937 37 H 0.190573 38 H 0.139766 39 H 0.295707 40 H 0.264421 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.273621 2 C 0.199121 3 O -0.542034 4 C 0.265510 5 C 0.236756 6 N -0.384685 7 C 0.325621 8 C 0.185115 9 O -0.220178 10 C 0.082608 11 O -0.214596 12 C 0.625353 13 C 0.697819 14 O -0.202228 15 C 0.260770 16 O -0.233278 17 C 0.043650 18 O -0.506228 19 O -0.166337 20 O -0.493973 21 O -0.232408 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6754.8930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0423 Y= 0.5211 Z= -2.1310 Tot= 2.9973 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C11H19N1O9\MILO\21-Dec-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_acetylneuraminic_ acid_3568\\0,1\C,0,-0.1678863186,-0.2822949514,0.1340584871\C,0,1.3775 904608,-0.289306016,0.1171554583\O,0,-0.6821002794,1.0514937426,0.3473 989608\C,0,-0.7794231404,-0.7134376439,-1.2083311772\C,0,1.940037366,0 .4328333285,1.3503424525\N,0,1.8698179831,-1.6545546511,0.0428357542\C ,0,-0.2146287152,1.7118400695,1.5188694701\C,0,-2.2676229707,-1.065135 8435,-1.065257398\O,0,-0.587156784,0.2915302656,-2.1941270382\C,0,1.31 01558704,1.8260247262,1.4855797224\O,0,3.3503520505,0.5131384778,1.189 7441251\C,0,2.7190835879,-2.0877512196,-0.94969938\C,0,-0.9657016407,3 .0588233403,1.4662614983\O,0,-0.5828712911,1.0499722577,2.6905439881\C ,0,-2.8845672488,-1.4763427159,-2.3979087004\O,0,-2.3692753413,-2.1421 711029,-0.1399002011\C,0,3.3194839408,-3.4672276039,-0.7158958943\O,0, 2.9769273901,-1.4243125114,-1.942145598\O,0,-0.5006726989,3.8946383674 ,0.5258711929\O,0,-1.9049438466,3.3058946382,2.1906827786\O,0,-4.21566 94497,-1.9110330064,-2.0914481352\H,0,-0.5380543216,-0.9375567038,0.92 99486842\H,0,1.7319158361,0.2137879768,-0.7873155178\H,0,-0.2493194792 ,-1.6057170038,-1.5559573089\H,0,1.6893494192,-0.1575555462,2.24690136 69\H,0,1.7853288405,-2.2233145292,0.8749806342\H,0,-2.8120128566,-0.18 35819882,-0.6880122824\H,0,-0.7694274669,1.1364795136,-1.7468210265\H, 0,1.6576289959,2.316137292,2.4029912489\H,0,1.6117395119,2.4376078404, 0.6307461114\H,0,3.7216902422,0.8775362104,2.0084187028\H,0,-1.5036100 638,1.3108725898,2.8819486427\H,0,-2.2955778422,-2.2973054436,-2.83401 63198\H,0,-2.8833538541,-0.6323929801,-3.0975902928\H,0,-3.2665373458, -2.497357746,-0.2676835782\H,0,3.3989508178,-3.9826626904,-1.675526652 4\H,0,4.3326548364,-3.3513817549,-0.3137111928\H,0,2.7386410674,-4.082 2633898,-0.0204098863\H,0,-1.0638763113,4.6921122654,0.551892507\H,0,- 4.5707010539,-2.3729232049,-2.8646419362\\Version=IA64L-G03RevC.02\Sta te=1-A\HF=-1154.8396907\RMSD=7.007e-09\Dipole=-0.5902543,0.1902388,1.0 029974\PG=C01 [X(C11H19N1O9)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 17:23:41 2006.