Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22290.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22291. 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_acetyl_D_mannosamine_3918 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8059 -0.1542 0.5917 C 0.5206 -0.9338 0.3317 C -0.6507 1.3666 0.3065 N -1.8188 -0.7103 -0.1989 C 1.753 -0.2209 0.9508 O 0.7453 -1.1693 -1.06 O 0.5432 1.9122 0.9037 O -1.7512 2.0898 0.8506 C -2.6077 -1.6999 0.0841 C 1.8008 1.2876 0.5671 O 1.6862 -0.3656 2.3704 C -3.1143 -2.5398 -0.9777 O -2.9156 -1.9774 1.2342 C 2.2504 1.5947 -0.8876 O 2.2492 2.9944 -1.1426 H -1.0377 -0.2454 1.659 H 0.4331 -1.9319 0.7724 H -0.6481 1.5682 -0.7677 H -1.8712 -0.3812 -1.0733 H 2.6712 -0.726 0.6385 H 1.5957 -1.6537 -1.1104 H -1.5933 3.0263 0.6055 H 2.5471 1.7622 1.2105 H 2.5245 0.0079 2.7135 H -2.7685 -3.5633 -0.8189 H -4.205 -2.5341 -0.985 H -2.767 -2.23 -1.9665 H 3.2536 1.2062 -1.0728 H 1.5804 1.1472 -1.6204 H 2.4008 3.0732 -2.1084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5604 estimate D2E/DX2 ! ! R2 R(1,3) 1.5551 estimate D2E/DX2 ! ! R3 R(1,4) 1.4001 estimate D2E/DX2 ! ! R4 R(1,16) 1.096 estimate D2E/DX2 ! ! R5 R(2,5) 1.5525 estimate D2E/DX2 ! ! R6 R(2,6) 1.4293 estimate D2E/DX2 ! ! R7 R(2,17) 1.0946 estimate D2E/DX2 ! ! R8 R(3,7) 1.4421 estimate D2E/DX2 ! ! R9 R(3,8) 1.4248 estimate D2E/DX2 ! ! R10 R(3,18) 1.093 estimate D2E/DX2 ! ! R11 R(4,9) 1.2968 estimate D2E/DX2 ! ! R12 R(4,19) 0.9357 estimate D2E/DX2 ! ! R13 R(5,10) 1.5573 estimate D2E/DX2 ! ! R14 R(5,11) 1.4285 estimate D2E/DX2 ! ! R15 R(5,20) 1.0935 estimate D2E/DX2 ! ! R16 R(6,21) 0.98 estimate D2E/DX2 ! ! R17 R(7,10) 1.4439 estimate D2E/DX2 ! ! R18 R(8,22) 0.9808 estimate D2E/DX2 ! ! R19 R(9,12) 1.4455 estimate D2E/DX2 ! ! R20 R(9,13) 1.2225 estimate D2E/DX2 ! ! R21 R(10,14) 1.5533 estimate D2E/DX2 ! ! R22 R(10,23) 1.0937 estimate D2E/DX2 ! ! R23 R(11,24) 0.9798 estimate D2E/DX2 ! ! R24 R(12,25) 1.0919 estimate D2E/DX2 ! ! R25 R(12,26) 1.0907 estimate D2E/DX2 ! ! R26 R(12,27) 1.0928 estimate D2E/DX2 ! ! R27 R(14,15) 1.4227 estimate D2E/DX2 ! ! R28 R(14,28) 1.0916 estimate D2E/DX2 ! ! R29 R(14,29) 1.0891 estimate D2E/DX2 ! ! R30 R(15,30) 0.9808 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.9127 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8123 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.4863 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.9206 estimate D2E/DX2 ! ! A5 A(3,1,16) 106.3251 estimate D2E/DX2 ! ! A6 A(4,1,16) 111.3361 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.2683 estimate D2E/DX2 ! ! A8 A(1,2,6) 112.2226 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.695 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.8254 estimate D2E/DX2 ! ! A11 A(5,2,17) 108.761 estimate D2E/DX2 ! ! A12 A(6,2,17) 104.7359 estimate D2E/DX2 ! ! A13 A(1,3,7) 112.1274 estimate D2E/DX2 ! ! A14 A(1,3,8) 110.4421 estimate D2E/DX2 ! ! A15 A(1,3,18) 111.1541 estimate D2E/DX2 ! ! A16 A(7,3,8) 106.8137 estimate D2E/DX2 ! ! A17 A(7,3,18) 109.5878 estimate D2E/DX2 ! ! A18 A(8,3,18) 106.471 estimate D2E/DX2 ! ! A19 A(1,4,9) 128.3134 estimate D2E/DX2 ! ! A20 A(1,4,19) 115.371 estimate D2E/DX2 ! ! A21 A(9,4,19) 115.991 estimate D2E/DX2 ! ! A22 A(2,5,10) 111.7724 estimate D2E/DX2 ! ! A23 A(2,5,11) 108.2189 estimate D2E/DX2 ! ! A24 A(2,5,20) 109.9108 estimate D2E/DX2 ! ! A25 A(10,5,11) 110.1459 estimate D2E/DX2 ! ! A26 A(10,5,20) 110.567 estimate D2E/DX2 ! ! A27 A(11,5,20) 106.0389 estimate D2E/DX2 ! ! A28 A(2,6,21) 105.5423 estimate D2E/DX2 ! ! A29 A(3,7,10) 117.4419 estimate D2E/DX2 ! ! A30 A(3,8,22) 105.3586 estimate D2E/DX2 ! ! A31 A(4,9,12) 119.7548 estimate D2E/DX2 ! ! A32 A(4,9,13) 122.1223 estimate D2E/DX2 ! ! A33 A(12,9,13) 118.0916 estimate D2E/DX2 ! ! A34 A(5,10,7) 109.5633 estimate D2E/DX2 ! ! A35 A(5,10,14) 115.5416 estimate D2E/DX2 ! ! A36 A(5,10,23) 107.2384 estimate D2E/DX2 ! ! A37 A(7,10,14) 112.6374 estimate D2E/DX2 ! ! A38 A(7,10,23) 105.6322 estimate D2E/DX2 ! ! A39 A(14,10,23) 105.524 estimate D2E/DX2 ! ! A40 A(5,11,24) 105.6269 estimate D2E/DX2 ! ! A41 A(9,12,25) 109.0752 estimate D2E/DX2 ! ! A42 A(9,12,26) 110.63 estimate D2E/DX2 ! ! A43 A(9,12,27) 112.8629 estimate D2E/DX2 ! ! A44 A(25,12,26) 108.8167 estimate D2E/DX2 ! ! A45 A(25,12,27) 107.2567 estimate D2E/DX2 ! ! A46 A(26,12,27) 108.074 estimate D2E/DX2 ! ! A47 A(10,14,15) 111.2309 estimate D2E/DX2 ! ! A48 A(10,14,28) 110.765 estimate D2E/DX2 ! ! A49 A(10,14,29) 111.7678 estimate D2E/DX2 ! ! A50 A(15,14,28) 108.6929 estimate D2E/DX2 ! ! A51 A(15,14,29) 106.4465 estimate D2E/DX2 ! ! A52 A(28,14,29) 107.7563 estimate D2E/DX2 ! ! A53 A(14,15,30) 104.7975 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 45.9843 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -78.2923 estimate D2E/DX2 ! ! D3 D(3,1,2,17) 166.3463 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 168.9158 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 44.6392 estimate D2E/DX2 ! ! D6 D(4,1,2,17) -70.7222 estimate D2E/DX2 ! ! D7 D(16,1,2,5) -70.3993 estimate D2E/DX2 ! ! D8 D(16,1,2,6) 165.3241 estimate D2E/DX2 ! ! D9 D(16,1,2,17) 49.9627 estimate D2E/DX2 ! ! D10 D(2,1,3,7) -46.9826 estimate D2E/DX2 ! ! D11 D(2,1,3,8) -165.9823 estimate D2E/DX2 ! ! D12 D(2,1,3,18) 76.0692 estimate D2E/DX2 ! ! D13 D(4,1,3,7) -168.7104 estimate D2E/DX2 ! ! D14 D(4,1,3,8) 72.2899 estimate D2E/DX2 ! ! D15 D(4,1,3,18) -45.6586 estimate D2E/DX2 ! ! D16 D(16,1,3,7) 70.1017 estimate D2E/DX2 ! ! D17 D(16,1,3,8) -48.898 estimate D2E/DX2 ! ! D18 D(16,1,3,18) -166.8465 estimate D2E/DX2 ! ! D19 D(2,1,4,9) 87.8648 estimate D2E/DX2 ! ! D20 D(2,1,4,19) -85.2681 estimate D2E/DX2 ! ! D21 D(3,1,4,9) -148.6097 estimate D2E/DX2 ! ! D22 D(3,1,4,19) 38.2574 estimate D2E/DX2 ! ! D23 D(16,1,4,9) -30.4203 estimate D2E/DX2 ! ! D24 D(16,1,4,19) 156.4468 estimate D2E/DX2 ! ! D25 D(1,2,5,10) -49.5676 estimate D2E/DX2 ! ! D26 D(1,2,5,11) 71.8927 estimate D2E/DX2 ! ! D27 D(1,2,5,20) -172.7296 estimate D2E/DX2 ! ! D28 D(6,2,5,10) 76.0281 estimate D2E/DX2 ! ! D29 D(6,2,5,11) -162.5116 estimate D2E/DX2 ! ! D30 D(6,2,5,20) -47.1339 estimate D2E/DX2 ! ! D31 D(17,2,5,10) -169.8914 estimate D2E/DX2 ! ! D32 D(17,2,5,11) -48.4311 estimate D2E/DX2 ! ! D33 D(17,2,5,20) 66.9467 estimate D2E/DX2 ! ! D34 D(1,2,6,21) 179.6603 estimate D2E/DX2 ! ! D35 D(5,2,6,21) 54.0385 estimate D2E/DX2 ! ! D36 D(17,2,6,21) -62.5984 estimate D2E/DX2 ! ! D37 D(1,3,7,10) 55.3907 estimate D2E/DX2 ! ! D38 D(8,3,7,10) 176.5044 estimate D2E/DX2 ! ! D39 D(18,3,7,10) -68.5401 estimate D2E/DX2 ! ! D40 D(1,3,8,22) -178.2594 estimate D2E/DX2 ! ! D41 D(7,3,8,22) 59.5615 estimate D2E/DX2 ! ! D42 D(18,3,8,22) -57.4746 estimate D2E/DX2 ! ! D43 D(1,4,9,12) -150.2546 estimate D2E/DX2 ! ! D44 D(1,4,9,13) 27.671 estimate D2E/DX2 ! ! D45 D(19,4,9,12) 22.8423 estimate D2E/DX2 ! ! D46 D(19,4,9,13) -159.2321 estimate D2E/DX2 ! ! D47 D(2,5,10,7) 53.2165 estimate D2E/DX2 ! ! D48 D(2,5,10,14) -75.2851 estimate D2E/DX2 ! ! D49 D(2,5,10,23) 167.4014 estimate D2E/DX2 ! ! D50 D(11,5,10,7) -67.1236 estimate D2E/DX2 ! ! D51 D(11,5,10,14) 164.3748 estimate D2E/DX2 ! ! D52 D(11,5,10,23) 47.0613 estimate D2E/DX2 ! ! D53 D(20,5,10,7) 176.0056 estimate D2E/DX2 ! ! D54 D(20,5,10,14) 47.504 estimate D2E/DX2 ! ! D55 D(20,5,10,23) -69.8095 estimate D2E/DX2 ! ! D56 D(2,5,11,24) 173.9428 estimate D2E/DX2 ! ! D57 D(10,5,11,24) -63.5983 estimate D2E/DX2 ! ! D58 D(20,5,11,24) 56.0592 estimate D2E/DX2 ! ! D59 D(3,7,10,5) -57.9167 estimate D2E/DX2 ! ! D60 D(3,7,10,14) 72.1719 estimate D2E/DX2 ! ! D61 D(3,7,10,23) -173.1318 estimate D2E/DX2 ! ! D62 D(4,9,12,25) 118.552 estimate D2E/DX2 ! ! D63 D(4,9,12,26) -121.7882 estimate D2E/DX2 ! ! D64 D(4,9,12,27) -0.556 estimate D2E/DX2 ! ! D65 D(13,9,12,25) -59.4566 estimate D2E/DX2 ! ! D66 D(13,9,12,26) 60.2032 estimate D2E/DX2 ! ! D67 D(13,9,12,27) -178.5645 estimate D2E/DX2 ! ! D68 D(5,10,14,15) 179.4544 estimate D2E/DX2 ! ! D69 D(5,10,14,28) -59.5466 estimate D2E/DX2 ! ! D70 D(5,10,14,29) 60.626 estimate D2E/DX2 ! ! D71 D(7,10,14,15) 52.486 estimate D2E/DX2 ! ! D72 D(7,10,14,28) 173.4849 estimate D2E/DX2 ! ! D73 D(7,10,14,29) -66.3425 estimate D2E/DX2 ! ! D74 D(23,10,14,15) -62.2758 estimate D2E/DX2 ! ! D75 D(23,10,14,28) 58.7231 estimate D2E/DX2 ! ! D76 D(23,10,14,29) 178.8957 estimate D2E/DX2 ! ! D77 D(10,14,15,30) -171.1012 estimate D2E/DX2 ! ! D78 D(28,14,15,30) 66.692 estimate D2E/DX2 ! ! D79 D(29,14,15,30) -49.1293 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 172 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560442 0.000000 3 C 1.555075 2.581554 0.000000 4 N 1.400094 2.409208 2.435857 0.000000 5 C 2.584835 1.552521 2.951788 3.784056 0.000000 6 O 2.482894 1.429258 3.201082 2.743498 2.440950 7 O 2.487453 2.903000 1.442125 3.697604 2.452743 8 O 2.448705 3.817393 1.424838 2.991083 4.198666 9 C 2.427618 3.230244 3.644548 1.296827 4.685543 10 C 2.978973 2.574673 2.466578 4.204743 1.557268 11 O 3.069043 2.416148 3.566693 4.359489 1.428518 12 C 3.671895 4.184049 4.793585 2.373167 5.725995 13 O 2.861415 3.702847 4.144000 2.205060 4.996142 14 C 3.819417 3.297304 3.145518 4.727126 2.631259 15 O 4.717533 4.537882 3.627540 5.582472 3.868681 16 H 1.095983 2.159611 2.139525 2.068343 2.879263 17 H 2.174394 1.094567 3.503111 2.739851 2.168290 18 H 2.199893 2.972296 1.092957 2.624049 3.452449 19 H 1.989628 2.828445 2.539345 0.935750 4.154215 20 H 3.524113 2.182289 3.940078 4.567448 1.093503 21 H 3.303533 1.937459 4.021956 3.657820 2.515195 22 H 3.276548 4.497325 1.931968 3.828850 4.675603 23 H 3.911280 3.485313 3.346586 5.211597 2.151912 24 H 3.952199 3.251982 4.209704 5.278460 1.937698 25 H 4.178942 4.365356 5.482291 3.070169 5.894696 26 H 4.438895 5.160034 5.432907 3.104537 6.678022 27 H 3.833960 4.215468 4.751924 2.516541 5.742606 28 H 4.593559 3.744531 4.143882 5.492351 2.895405 29 H 3.504491 3.043753 2.956161 4.126200 2.917629 30 H 5.290518 5.054235 4.249221 5.980475 4.541965 6 7 8 9 10 6 O 0.000000 7 O 3.659591 0.000000 8 O 4.528205 2.301876 0.000000 9 C 3.582333 4.862837 3.960169 0.000000 10 C 3.130159 1.443947 3.652479 5.347272 0.000000 11 O 3.646762 2.940413 4.489376 5.044314 2.449101 12 C 4.096530 6.061128 5.160806 1.445508 6.418225 13 O 4.395289 5.215507 4.247952 1.222513 5.774918 14 C 3.151943 2.494813 4.390816 5.949767 1.553256 15 O 4.427746 2.875576 4.560082 6.865182 2.457092 16 H 3.380184 2.779381 2.572110 2.657213 3.405792 17 H 2.009158 3.847917 4.577265 3.126347 3.503988 18 H 3.085597 2.081132 2.026769 3.904622 2.803130 19 H 2.732645 3.872666 3.133948 1.902886 4.354238 20 H 2.605860 3.399826 5.247031 5.396538 2.194830 21 H 0.979981 4.228475 5.390830 4.370073 3.392244 22 H 5.083896 2.427916 0.980836 4.861875 3.813721 23 H 4.122541 2.032792 4.325764 6.310854 1.093697 24 H 4.334819 3.290484 5.107476 6.014134 2.601616 25 H 4.258657 6.626900 5.981611 2.076903 6.806668 26 H 5.135540 6.773638 5.547163 2.095288 7.285879 27 H 3.779296 6.029369 5.256289 2.123992 6.297415 28 H 3.454668 3.428011 5.433989 6.643694 2.192379 29 H 2.525394 2.834094 4.253692 5.343359 2.203053 30 H 4.673182 3.724425 5.192481 7.257728 3.272104 11 12 13 14 15 11 O 0.000000 12 C 6.243534 0.000000 13 O 5.006537 2.290912 0.000000 14 C 3.843912 6.773641 6.629441 0.000000 15 O 4.893643 7.708547 7.552690 1.422739 0.000000 16 H 2.817831 4.065554 2.589747 4.547828 5.398979 17 H 2.564597 4.002054 3.380698 4.300591 5.588728 18 H 4.363051 4.796030 4.660519 2.901100 3.250991 19 H 4.951203 2.492788 2.993857 4.574522 5.327023 20 H 2.024745 6.274869 5.756144 2.809217 4.146297 21 H 3.712595 4.794464 5.094483 3.321201 4.693925 22 H 5.037358 5.983430 5.213517 4.364958 4.221573 23 H 2.571779 7.439548 6.620141 2.125585 2.672853 24 H 0.979779 7.204984 5.976992 3.944742 4.885128 25 H 6.343601 1.091947 2.598449 7.197155 8.263506 26 H 7.118099 1.090739 2.626274 7.663463 8.499756 27 H 6.489659 1.092849 3.214089 6.400520 7.289405 28 H 4.096697 7.388620 7.315503 1.091623 2.052158 29 H 4.269220 6.003935 6.174616 1.089106 2.021815 30 H 5.691717 7.949879 8.058886 1.923262 0.980796 16 17 18 19 20 16 H 0.000000 17 H 2.406989 0.000000 18 H 3.054473 3.973865 0.000000 19 H 2.859830 3.334828 2.321535 0.000000 20 H 3.876640 2.545823 4.272997 4.866471 0.000000 21 H 4.072798 2.230240 3.941157 3.693241 2.252993 22 H 3.481749 5.358908 2.214754 3.808760 5.680388 23 H 4.133086 4.278703 3.763006 5.415836 2.556115 24 H 3.723627 3.450311 4.961722 5.814932 2.205846 25 H 4.488220 3.929878 5.552568 3.315965 6.305920 26 H 4.718122 4.996306 5.433932 3.176381 7.292949 27 H 4.480331 4.222686 4.511450 2.240162 6.214665 28 H 5.290097 4.605177 3.930317 5.365018 2.645966 29 H 4.421340 4.064806 2.422922 3.814298 3.130711 30 H 6.085203 6.100974 3.654900 5.590554 4.696009 21 22 23 24 25 21 H 0.000000 22 H 5.917469 0.000000 23 H 4.237937 4.371142 0.000000 24 H 4.271510 5.523647 2.310214 0.000000 25 H 4.772608 6.843452 7.793267 7.297066 0.000000 26 H 5.868471 6.345764 8.298751 8.088686 1.774929 27 H 4.483099 5.968370 7.366862 7.410167 1.759169 28 H 3.305915 5.442600 2.453923 4.037769 7.686240 29 H 2.846994 4.307902 3.053969 4.579522 6.460971 30 H 4.897731 4.829108 3.571445 5.715075 8.510441 26 27 28 29 30 26 H 0.000000 27 H 1.767389 0.000000 28 H 8.344355 6.989549 0.000000 29 H 6.886694 5.515900 1.761518 0.000000 30 H 8.737301 7.406094 2.299005 2.149576 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727254 0.163895 -0.401342 2 6 0 0.162004 -1.208739 0.079642 3 6 0 -0.333601 1.296324 -0.299112 4 7 0 1.864018 0.474020 0.354867 5 6 0 -1.245033 -1.503552 -0.506576 6 8 0 0.123863 -1.308111 1.504932 7 8 0 -1.607306 0.898428 -0.845993 8 8 0 0.089741 2.442453 -1.032143 9 6 0 3.096474 0.140734 0.127420 10 6 0 -2.214183 -0.299653 -0.315631 11 8 0 -1.096770 -1.800228 -1.896060 12 6 0 4.008229 -0.035112 1.235245 13 8 0 3.515216 -0.069576 -1.001723 14 6 0 -2.764142 -0.104396 1.123822 15 8 0 -3.627060 1.024413 1.196960 16 1 0 0.970867 0.065119 -1.465332 17 1 0 0.848093 -2.000866 -0.236418 18 1 0 -0.464803 1.621597 0.736039 19 1 0 1.698453 0.900216 1.171306 20 1 0 -1.658189 -2.405881 -0.047390 21 1 0 -0.247466 -2.194551 1.696509 22 1 0 -0.612926 3.112837 -0.894727 23 1 0 -3.091449 -0.487392 -0.941195 24 1 0 -1.985540 -2.074990 -2.203568 25 1 0 4.367480 -1.066251 1.241538 26 1 0 4.863567 0.634859 1.139080 27 1 0 3.539289 0.150740 2.204716 28 1 0 -3.315517 -0.988033 1.450643 29 1 0 -1.964070 0.072089 1.841380 30 1 0 -3.799413 1.146324 2.154767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9261092 0.3758232 0.3558694 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1148.6842456640 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.889218534 A.U. after 14 cycles Convg = 0.6135D-08 -V/T = 2.0083 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16871 -19.15913 -19.15597 -19.15413 -19.15064 Alpha occ. eigenvalues -- -19.08101 -14.34419 -10.29437 -10.26201 -10.25679 Alpha occ. eigenvalues -- -10.25423 -10.25274 -10.24070 -10.23246 -10.17683 Alpha occ. eigenvalues -- -1.06149 -1.04243 -1.03037 -1.02447 -1.02281 Alpha occ. eigenvalues -- -0.99361 -0.93847 -0.78901 -0.77577 -0.73432 Alpha occ. eigenvalues -- -0.69690 -0.65205 -0.63869 -0.60197 -0.57620 Alpha occ. eigenvalues -- -0.54109 -0.53526 -0.52444 -0.50541 -0.50498 Alpha occ. eigenvalues -- -0.49738 -0.47655 -0.45955 -0.45003 -0.44834 Alpha occ. eigenvalues -- -0.43942 -0.42239 -0.41350 -0.39947 -0.39727 Alpha occ. eigenvalues -- -0.37693 -0.36734 -0.35735 -0.35462 -0.34819 Alpha occ. eigenvalues -- -0.33478 -0.32116 -0.29557 -0.28772 -0.28280 Alpha occ. eigenvalues -- -0.27069 -0.26193 -0.23647 -0.22538 Alpha virt. eigenvalues -- 0.03525 0.04178 0.05261 0.05445 0.07928 Alpha virt. eigenvalues -- 0.09265 0.11364 0.11800 0.12295 0.13131 Alpha virt. eigenvalues -- 0.14143 0.15525 0.16478 0.16765 0.18213 Alpha virt. eigenvalues -- 0.18739 0.19124 0.19784 0.20158 0.20639 Alpha virt. eigenvalues -- 0.21608 0.22621 0.24751 0.26223 0.27200 Alpha virt. eigenvalues -- 0.28817 0.29396 0.29529 0.33084 0.35534 Alpha virt. eigenvalues -- 0.45360 0.50567 0.50917 0.52781 0.53314 Alpha virt. eigenvalues -- 0.53832 0.55540 0.56611 0.58939 0.60058 Alpha virt. eigenvalues -- 0.61212 0.61704 0.61906 0.63992 0.64716 Alpha virt. eigenvalues -- 0.65621 0.67277 0.68687 0.70556 0.71597 Alpha virt. eigenvalues -- 0.72705 0.74165 0.75207 0.76825 0.77877 Alpha virt. eigenvalues -- 0.79728 0.80989 0.81785 0.82216 0.83819 Alpha virt. eigenvalues -- 0.85381 0.85970 0.87324 0.88028 0.88600 Alpha virt. eigenvalues -- 0.89323 0.90711 0.91412 0.92319 0.93304 Alpha virt. eigenvalues -- 0.94800 0.95566 0.96469 0.97209 0.97312 Alpha virt. eigenvalues -- 0.98572 0.99793 1.01114 1.02061 1.02911 Alpha virt. eigenvalues -- 1.04661 1.07293 1.08249 1.10230 1.13518 Alpha virt. eigenvalues -- 1.15864 1.17306 1.18179 1.18923 1.20791 Alpha virt. eigenvalues -- 1.24546 1.25545 1.26257 1.29185 1.31328 Alpha virt. eigenvalues -- 1.35996 1.38501 1.40637 1.41931 1.43385 Alpha virt. eigenvalues -- 1.45451 1.49797 1.49988 1.52873 1.55092 Alpha virt. eigenvalues -- 1.57258 1.59601 1.61329 1.62260 1.63770 Alpha virt. eigenvalues -- 1.67722 1.69620 1.71096 1.72357 1.72473 Alpha virt. eigenvalues -- 1.73856 1.77092 1.77795 1.80574 1.81748 Alpha virt. eigenvalues -- 1.82830 1.84707 1.86505 1.86754 1.88306 Alpha virt. eigenvalues -- 1.89701 1.90955 1.93074 1.93188 1.95398 Alpha virt. eigenvalues -- 1.97352 1.98403 1.99942 2.04252 2.05246 Alpha virt. eigenvalues -- 2.06176 2.06483 2.10147 2.10539 2.12045 Alpha virt. eigenvalues -- 2.13794 2.15953 2.18819 2.21215 2.22684 Alpha virt. eigenvalues -- 2.23174 2.23622 2.26319 2.26734 2.32584 Alpha virt. eigenvalues -- 2.34240 2.36581 2.38694 2.39422 2.41707 Alpha virt. eigenvalues -- 2.43152 2.45111 2.46086 2.48473 2.50652 Alpha virt. eigenvalues -- 2.51743 2.53987 2.57099 2.60580 2.65653 Alpha virt. eigenvalues -- 2.68644 2.69176 2.71348 2.76090 2.77937 Alpha virt. eigenvalues -- 2.80982 2.85584 2.86269 2.89604 2.89900 Alpha virt. eigenvalues -- 2.96157 2.98619 3.01826 3.03144 3.06539 Alpha virt. eigenvalues -- 3.28705 3.72567 3.76440 3.82357 3.90013 Alpha virt. eigenvalues -- 4.01232 4.09912 4.13941 4.19401 4.29070 Alpha virt. eigenvalues -- 4.32843 4.37731 4.49182 4.61952 4.64315 Alpha virt. eigenvalues -- 4.73313 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.018180 2 C 0.114260 3 C 0.349328 4 N -0.539015 5 C 0.090839 6 O -0.639359 7 O -0.497954 8 O -0.611886 9 C 0.570308 10 C 0.115167 11 O -0.616732 12 C -0.527301 13 O -0.515107 14 C -0.064163 15 O -0.615710 16 H 0.218185 17 H 0.156938 18 H 0.109144 19 H 0.320724 20 H 0.102690 21 H 0.397355 22 H 0.403750 23 H 0.141239 24 H 0.394938 25 H 0.190007 26 H 0.183300 27 H 0.133917 28 H 0.115691 29 H 0.145111 30 H 0.392517 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.200004 2 C 0.271198 3 C 0.458472 4 N -0.218290 5 C 0.193528 6 O -0.242004 7 O -0.497954 8 O -0.208136 9 C 0.570308 10 C 0.256406 11 O -0.221793 12 C -0.020078 13 O -0.515107 14 C 0.196639 15 O -0.223192 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3455.8623 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1609 Y= -2.1829 Z= 5.6366 Tot= 7.3382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.086098857 RMS 0.012219936 Step number 1 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00418 0.00466 0.01151 0.01305 Eigenvalues --- 0.01315 0.01363 0.01391 0.01487 0.01691 Eigenvalues --- 0.02149 0.02259 0.02854 0.03057 0.03087 Eigenvalues --- 0.04166 0.04368 0.04555 0.04643 0.04848 Eigenvalues --- 0.04993 0.05374 0.05498 0.05902 0.05952 Eigenvalues --- 0.06534 0.06742 0.07322 0.07400 0.07496 Eigenvalues --- 0.07849 0.09353 0.10485 0.11476 0.11697 Eigenvalues --- 0.13888 0.14734 0.15946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16994 0.17312 0.18593 0.19522 0.20196 Eigenvalues --- 0.22001 0.22019 0.24988 0.25000 0.25533 Eigenvalues --- 0.26313 0.26844 0.27150 0.27376 0.34130 Eigenvalues --- 0.34290 0.34389 0.34411 0.34473 0.34485 Eigenvalues --- 0.34589 0.34626 0.34727 0.34916 0.37514 Eigenvalues --- 0.38094 0.38839 0.41096 0.41203 0.41740 Eigenvalues --- 0.42051 0.45605 0.51223 0.51230 0.51388 Eigenvalues --- 0.51428 0.61034 0.68082 0.942781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.201D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.413D-01. Angle between NR and scaled steps= 51.37 degrees. Angle between quadratic step and forces= 27.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05243280 RMS(Int)= 0.00090422 Iteration 2 RMS(Cart)= 0.00148959 RMS(Int)= 0.00019202 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00019202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94881 -0.00918 0.00000 -0.02160 -0.02159 2.92721 R2 2.93867 -0.01128 0.00000 -0.02731 -0.02731 2.91135 R3 2.64579 0.03557 0.00000 0.05955 0.05955 2.70534 R4 2.07111 -0.00198 0.00000 -0.00411 -0.00411 2.06700 R5 2.93384 -0.01212 0.00000 -0.02663 -0.02666 2.90718 R6 2.70091 0.00504 0.00000 0.00913 0.00913 2.71004 R7 2.06843 0.00275 0.00000 0.00568 0.00568 2.07411 R8 2.72522 -0.01397 0.00000 -0.02817 -0.02814 2.69708 R9 2.69255 -0.01972 0.00000 -0.03529 -0.03529 2.65726 R10 2.06539 0.00712 0.00000 0.01465 0.01465 2.08004 R11 2.45065 0.08388 0.00000 0.10202 0.10202 2.55267 R12 1.76831 0.08610 0.00000 0.11455 0.11455 1.88286 R13 2.94281 -0.00950 0.00000 -0.02333 -0.02333 2.91948 R14 2.69951 -0.00001 0.00000 -0.00002 -0.00002 2.69949 R15 2.06642 0.00701 0.00000 0.01443 0.01443 2.08085 R16 1.85190 -0.00996 0.00000 -0.01520 -0.01520 1.83669 R17 2.72866 -0.01657 0.00000 -0.03171 -0.03172 2.69694 R18 1.85351 -0.00896 0.00000 -0.01371 -0.01371 1.83980 R19 2.73162 0.05165 0.00000 0.09751 0.09751 2.82912 R20 2.31022 0.02477 0.00000 0.02285 0.02285 2.33306 R21 2.93523 -0.01407 0.00000 -0.03390 -0.03390 2.90132 R22 2.06679 0.00236 0.00000 0.00487 0.00487 2.07166 R23 1.85151 -0.00937 0.00000 -0.01430 -0.01430 1.83722 R24 2.06348 0.00106 0.00000 0.00217 0.00217 2.06565 R25 2.06120 0.00237 0.00000 0.00486 0.00486 2.06606 R26 2.06519 0.00410 0.00000 0.00844 0.00844 2.07363 R27 2.68859 0.00695 0.00000 0.01237 0.01237 2.70095 R28 2.06287 0.00730 0.00000 0.01497 0.01497 2.07784 R29 2.05811 0.00547 0.00000 0.01115 0.01115 2.06926 R30 1.85344 -0.01149 0.00000 -0.01759 -0.01759 1.83585 A1 1.95324 -0.00495 0.00000 -0.01071 -0.01070 1.94254 A2 1.89913 0.00547 0.00000 0.01928 0.01926 1.91840 A3 1.87599 0.00062 0.00000 0.00030 0.00038 1.87637 A4 1.93593 0.00048 0.00000 -0.00098 -0.00092 1.93501 A5 1.85572 0.00187 0.00000 0.00615 0.00609 1.86181 A6 1.94318 -0.00378 0.00000 -0.01498 -0.01498 1.92820 A7 1.95945 0.00199 0.00000 0.00459 0.00461 1.96406 A8 1.95865 -0.01126 0.00000 -0.04160 -0.04149 1.91716 A9 1.89709 -0.00092 0.00000 -0.00721 -0.00703 1.89006 A10 1.91681 0.00454 0.00000 0.01348 0.01318 1.93000 A11 1.89824 -0.00165 0.00000 -0.00470 -0.00491 1.89332 A12 1.82799 0.00781 0.00000 0.03819 0.03803 1.86602 A13 1.95699 0.00429 0.00000 0.00906 0.00895 1.96595 A14 1.92758 -0.00977 0.00000 -0.03191 -0.03190 1.89568 A15 1.94001 -0.00113 0.00000 -0.00332 -0.00319 1.93681 A16 1.86425 -0.00008 0.00000 -0.00235 -0.00245 1.86180 A17 1.91267 -0.00088 0.00000 -0.00089 -0.00092 1.91175 A18 1.85827 0.00777 0.00000 0.03051 0.03049 1.88876 A19 2.23949 -0.01462 0.00000 -0.04043 -0.04043 2.19907 A20 2.01360 0.00543 0.00000 0.01402 0.01402 2.02763 A21 2.02442 0.00915 0.00000 0.02639 0.02640 2.05082 A22 1.95080 -0.00162 0.00000 -0.00326 -0.00332 1.94747 A23 1.88878 -0.00546 0.00000 -0.02050 -0.02043 1.86834 A24 1.91831 0.00063 0.00000 -0.00287 -0.00282 1.91549 A25 1.92241 0.00401 0.00000 0.01005 0.00997 1.93238 A26 1.92976 -0.00202 0.00000 -0.00785 -0.00799 1.92177 A27 1.85073 0.00475 0.00000 0.02566 0.02564 1.87637 A28 1.84206 0.00457 0.00000 0.01516 0.01516 1.85722 A29 2.04975 -0.00233 0.00000 -0.01021 -0.01011 2.03964 A30 1.83885 0.00064 0.00000 0.00212 0.00212 1.84098 A31 2.09012 -0.01462 0.00000 -0.03738 -0.03738 2.05273 A32 2.13144 0.00401 0.00000 0.01022 0.01022 2.14166 A33 2.06109 0.01061 0.00000 0.02709 0.02709 2.08818 A34 1.91224 0.00254 0.00000 0.00680 0.00681 1.91905 A35 2.01658 -0.00557 0.00000 -0.01641 -0.01640 2.00018 A36 1.87166 0.00163 0.00000 0.00654 0.00660 1.87827 A37 1.96589 0.00136 0.00000 0.00313 0.00313 1.96902 A38 1.84363 -0.00305 0.00000 -0.01253 -0.01256 1.83107 A39 1.84174 0.00327 0.00000 0.01298 0.01302 1.85476 A40 1.84354 0.00759 0.00000 0.02520 0.02520 1.86873 A41 1.90372 -0.00249 0.00000 -0.00940 -0.00942 1.89431 A42 1.93086 0.00010 0.00000 -0.00014 -0.00022 1.93064 A43 1.96983 0.00549 0.00000 0.01988 0.01985 1.98967 A44 1.89921 -0.00214 0.00000 -0.01044 -0.01050 1.88871 A45 1.87198 -0.00031 0.00000 0.00004 0.00006 1.87204 A46 1.88625 -0.00089 0.00000 -0.00086 -0.00095 1.88530 A47 1.94135 -0.01731 0.00000 -0.04728 -0.04729 1.89405 A48 1.93321 -0.00342 0.00000 -0.02035 -0.02033 1.91288 A49 1.95072 -0.00228 0.00000 -0.01220 -0.01182 1.93890 A50 1.89705 0.01017 0.00000 0.03141 0.03042 1.92747 A51 1.85784 0.01408 0.00000 0.05110 0.05068 1.90853 A52 1.88070 0.00023 0.00000 0.00251 0.00155 1.88225 A53 1.82906 0.00642 0.00000 0.02129 0.02129 1.85035 D1 0.80258 -0.00056 0.00000 -0.00044 -0.00040 0.80218 D2 -1.36646 0.00058 0.00000 0.01029 0.01027 -1.35619 D3 2.90329 -0.00199 0.00000 -0.00827 -0.00837 2.89493 D4 2.94814 0.00059 0.00000 0.00468 0.00470 2.95284 D5 0.77910 0.00173 0.00000 0.01541 0.01537 0.79447 D6 -1.23433 -0.00084 0.00000 -0.00315 -0.00327 -1.23761 D7 -1.22870 -0.00047 0.00000 -0.00216 -0.00210 -1.23080 D8 2.88545 0.00067 0.00000 0.00857 0.00857 2.89402 D9 0.87201 -0.00190 0.00000 -0.00999 -0.01007 0.86195 D10 -0.82000 -0.00170 0.00000 -0.00947 -0.00952 -0.82952 D11 -2.89694 0.00217 0.00000 0.00902 0.00902 -2.88792 D12 1.32766 -0.00056 0.00000 -0.00651 -0.00656 1.32110 D13 -2.94455 -0.00561 0.00000 -0.02606 -0.02609 -2.97065 D14 1.26170 -0.00175 0.00000 -0.00757 -0.00756 1.25414 D15 -0.79689 -0.00447 0.00000 -0.02309 -0.02314 -0.82003 D16 1.22351 -0.00247 0.00000 -0.01114 -0.01116 1.21235 D17 -0.85343 0.00140 0.00000 0.00735 0.00738 -0.84605 D18 -2.91202 -0.00133 0.00000 -0.00817 -0.00820 -2.92023 D19 1.53353 0.00198 0.00000 0.00532 0.00526 1.53879 D20 -1.48821 0.00163 0.00000 0.00318 0.00311 -1.48510 D21 -2.59373 -0.00019 0.00000 0.00438 0.00440 -2.58933 D22 0.66772 -0.00053 0.00000 0.00224 0.00225 0.66997 D23 -0.53093 0.00004 0.00000 0.00180 0.00185 -0.52908 D24 2.73051 -0.00030 0.00000 -0.00033 -0.00030 2.73021 D25 -0.86512 0.00140 0.00000 0.00540 0.00539 -0.85973 D26 1.25476 0.00172 0.00000 0.00216 0.00223 1.25700 D27 -3.01470 0.00467 0.00000 0.01976 0.01984 -2.99486 D28 1.32694 -0.00839 0.00000 -0.03535 -0.03545 1.29149 D29 -2.83636 -0.00808 0.00000 -0.03859 -0.03861 -2.87497 D30 -0.82264 -0.00513 0.00000 -0.02099 -0.02100 -0.84364 D31 -2.96516 0.00241 0.00000 0.01469 0.01458 -2.95058 D32 -0.84528 0.00273 0.00000 0.01145 0.01143 -0.83386 D33 1.16844 0.00567 0.00000 0.02905 0.02903 1.19747 D34 3.13566 0.00082 0.00000 0.00297 0.00325 3.13891 D35 0.94315 0.00305 0.00000 0.01734 0.01761 0.96076 D36 -1.09255 -0.00136 0.00000 -0.00404 -0.00459 -1.09714 D37 0.96675 0.00247 0.00000 0.01003 0.01008 0.97683 D38 3.08058 -0.00707 0.00000 -0.02548 -0.02551 3.05507 D39 -1.19625 0.00156 0.00000 0.00860 0.00856 -1.18769 D40 -3.11121 -0.00022 0.00000 -0.00669 -0.00645 -3.11766 D41 1.03954 0.00038 0.00000 0.00262 0.00258 1.04213 D42 -1.00312 -0.00237 0.00000 -0.01017 -0.01038 -1.01350 D43 -2.62244 -0.00838 0.00000 -0.04894 -0.04894 -2.67138 D44 0.48295 -0.00860 0.00000 -0.05053 -0.05051 0.43244 D45 0.39867 -0.00826 0.00000 -0.04755 -0.04756 0.35111 D46 -2.77912 -0.00848 0.00000 -0.04913 -0.04913 -2.82826 D47 0.92880 -0.00116 0.00000 -0.00291 -0.00295 0.92585 D48 -1.31397 -0.00067 0.00000 0.00036 0.00033 -1.31364 D49 2.92171 -0.00260 0.00000 -0.01076 -0.01077 2.91093 D50 -1.17153 0.00409 0.00000 0.01831 0.01830 -1.15323 D51 2.86888 0.00458 0.00000 0.02157 0.02158 2.89046 D52 0.82138 0.00265 0.00000 0.01046 0.01047 0.83185 D53 3.07188 -0.00294 0.00000 -0.01452 -0.01450 3.05737 D54 0.82910 -0.00246 0.00000 -0.01125 -0.01122 0.81788 D55 -1.21841 -0.00439 0.00000 -0.02236 -0.02233 -1.24073 D56 3.03587 0.00207 0.00000 0.00942 0.00937 3.04524 D57 -1.11000 -0.00096 0.00000 -0.00154 -0.00171 -1.11171 D58 0.97842 0.00158 0.00000 0.00954 0.00975 0.98817 D59 -1.01084 0.00061 0.00000 -0.00063 -0.00062 -1.01145 D60 1.25964 -0.00368 0.00000 -0.01459 -0.01457 1.24507 D61 -3.02172 -0.00089 0.00000 -0.00490 -0.00489 -3.02661 D62 2.06912 0.00133 0.00000 0.00518 0.00514 2.07426 D63 -2.12560 -0.00281 0.00000 -0.01369 -0.01370 -2.13930 D64 -0.00970 -0.00007 0.00000 -0.00106 -0.00103 -0.01073 D65 -1.03771 0.00165 0.00000 0.00698 0.00695 -1.03076 D66 1.05074 -0.00249 0.00000 -0.01188 -0.01188 1.03886 D67 -3.11654 0.00025 0.00000 0.00074 0.00079 -3.11575 D68 3.13207 0.00185 0.00000 0.00914 0.00902 3.14109 D69 -1.03928 0.00072 0.00000 0.00315 0.00337 -1.03592 D70 1.05812 -0.00285 0.00000 -0.01573 -0.01575 1.04237 D71 0.91605 0.00192 0.00000 0.01111 0.01097 0.92702 D72 3.02788 0.00079 0.00000 0.00513 0.00531 3.03320 D73 -1.15790 -0.00278 0.00000 -0.01376 -0.01380 -1.17170 D74 -1.08692 0.00296 0.00000 0.01688 0.01671 -1.07020 D75 1.02491 0.00183 0.00000 0.01089 0.01106 1.03597 D76 3.12232 -0.00174 0.00000 -0.00799 -0.00806 3.11426 D77 -2.98628 -0.00180 0.00000 -0.00988 -0.00978 -2.99606 D78 1.16399 0.00681 0.00000 0.02494 0.02600 1.19000 D79 -0.85747 -0.00576 0.00000 -0.01993 -0.02110 -0.87856 Item Value Threshold Converged? Maximum Force 0.086099 0.002500 NO RMS Force 0.012220 0.001667 NO Maximum Displacement 0.246670 0.010000 NO RMS Displacement 0.052733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549015 0.000000 3 C 1.540622 2.550820 0.000000 4 N 1.431604 2.441260 2.448326 0.000000 5 C 2.567595 1.538415 2.919573 3.805931 0.000000 6 O 2.442199 1.434092 3.129179 2.730416 2.444267 7 O 2.470499 2.878799 1.427232 3.709082 2.434832 8 O 2.394534 3.754385 1.406162 2.949944 4.139830 9 C 2.479394 3.285369 3.693557 1.350815 4.722135 10 C 2.952877 2.549900 2.431977 4.215198 1.544923 11 O 3.035232 2.386620 3.531903 4.357537 1.428510 12 C 3.764388 4.303449 4.872736 2.437357 5.829121 13 O 2.900294 3.719126 4.186127 2.269641 4.986757 14 C 3.770877 3.246803 3.096091 4.713390 2.592089 15 O 4.654792 4.481842 3.558400 5.557980 3.814095 16 H 1.093808 2.148324 2.130011 2.083636 2.864913 17 H 2.161332 1.097573 3.473510 2.765890 2.154481 18 H 2.190641 2.939777 1.100709 2.635448 3.417097 19 H 2.073795 2.907193 2.590333 0.996365 4.221373 20 H 3.510748 2.173489 3.906617 4.590640 1.101140 21 H 3.271428 1.946500 3.955265 3.640600 2.542664 22 H 3.225992 4.441857 1.912053 3.788643 4.624795 23 H 3.886482 3.466234 3.311380 5.223013 2.147970 24 H 3.917022 3.230353 4.177051 5.277309 1.949670 25 H 4.273079 4.490988 5.557350 3.131797 6.006575 26 H 4.530294 5.271161 5.521578 3.176425 6.770580 27 H 3.938422 4.368470 4.841600 2.576904 5.884130 28 H 4.540389 3.683312 4.095400 5.479033 2.837537 29 H 3.436085 2.967829 2.901551 4.087706 2.861413 30 H 5.246223 5.026348 4.186188 5.974957 4.509403 6 7 8 9 10 6 O 0.000000 7 O 3.611285 0.000000 8 O 4.429443 2.272863 0.000000 9 C 3.631727 4.898354 3.948645 0.000000 10 C 3.101484 1.427160 3.602907 5.383207 0.000000 11 O 3.641915 2.927271 4.420453 5.031578 2.447214 12 C 4.209338 6.139977 5.174291 1.497108 6.510010 13 O 4.418111 5.227334 4.248210 1.234603 5.771941 14 C 3.089001 2.468469 4.339375 5.978821 1.535315 15 O 4.365781 2.809391 4.491751 6.888172 2.407108 16 H 3.350971 2.764636 2.515470 2.667130 3.381379 17 H 2.043823 3.821744 4.508031 3.159014 3.479801 18 H 2.991185 2.073444 2.038777 3.973360 2.768398 19 H 2.734522 3.923093 3.135058 2.015074 4.402831 20 H 2.618602 3.382875 5.191513 5.440007 2.183818 21 H 0.971935 4.192618 5.299179 4.407591 3.377792 22 H 4.993455 2.400690 0.973582 4.852318 3.774122 23 H 4.107780 2.010936 4.273520 6.341641 1.096274 24 H 4.349696 3.281561 5.036860 5.997907 2.621287 25 H 4.379875 6.708430 5.995792 2.115808 6.901287 26 H 5.248799 6.851045 5.573379 2.142285 7.373593 27 H 3.931934 6.130190 5.270600 2.186734 6.424633 28 H 3.401723 3.398888 5.381789 6.668307 2.167666 29 H 2.417816 2.809618 4.200059 5.356013 2.183155 30 H 4.642807 3.659954 5.122749 7.310730 3.233533 11 12 13 14 15 11 O 0.000000 12 C 6.302772 0.000000 13 O 4.941071 2.365160 0.000000 14 C 3.818419 6.853886 6.622000 0.000000 15 O 4.842900 7.782758 7.539760 1.429283 0.000000 16 H 2.782196 4.127880 2.589974 4.501657 5.330262 17 H 2.520233 4.114274 3.367363 4.254191 5.535939 18 H 4.331438 4.884486 4.726462 2.843469 3.187485 19 H 5.006497 2.571650 3.122144 4.583602 5.322866 20 H 2.049288 6.387010 5.752470 2.758844 4.090337 21 H 3.746787 4.889635 5.110031 3.251578 4.629052 22 H 4.975849 5.996574 5.209112 4.334428 4.170414 23 H 2.582754 7.530933 6.606829 2.121821 2.617054 24 H 0.972213 7.265575 5.896168 3.954376 4.862653 25 H 6.419077 1.093093 2.666478 7.270335 8.331955 26 H 7.157458 1.093311 2.701555 7.751876 8.584093 27 H 6.586602 1.097317 3.290912 6.521008 7.402371 28 H 4.053179 7.472728 7.293563 1.099546 2.085498 29 H 4.220174 6.062502 6.156014 1.095006 2.068586 30 H 5.657194 8.055186 8.076724 1.937245 0.971490 16 17 18 19 20 16 H 0.000000 17 H 2.387183 0.000000 18 H 3.051383 3.946081 0.000000 19 H 2.934056 3.413360 2.346889 0.000000 20 H 3.871671 2.543831 4.226297 4.925658 0.000000 21 H 4.060655 2.278524 3.839476 3.679074 2.291566 22 H 3.423433 5.296456 2.230790 3.800179 5.633022 23 H 4.108135 4.258670 3.729225 5.466617 2.558700 24 H 3.675544 3.409434 4.939038 5.874362 2.252830 25 H 4.564877 4.059220 5.626515 3.385594 6.427068 26 H 4.770546 5.093858 5.545975 3.272486 7.396731 27 H 4.552142 4.369908 4.608260 2.291742 6.368488 28 H 5.235354 4.543701 3.878751 5.378604 2.562586 29 H 4.356304 3.992887 2.359463 3.792970 3.061235 30 H 6.032089 6.080619 3.592598 5.594543 4.662560 21 22 23 24 25 21 H 0.000000 22 H 5.832710 0.000000 23 H 4.245810 4.324747 0.000000 24 H 4.331445 5.463154 2.344481 0.000000 25 H 4.880986 6.857282 7.892296 7.373169 0.000000 26 H 5.965055 6.369853 8.381120 8.125791 1.771248 27 H 4.612217 5.985509 7.495362 7.517427 1.763729 28 H 3.238507 5.415332 2.441121 4.032794 7.760728 29 H 2.720196 4.284134 3.050025 4.567853 6.503897 30 H 4.858405 4.768649 3.520047 5.707692 8.610362 26 27 28 29 30 26 H 0.000000 27 H 1.772479 0.000000 28 H 8.436832 7.123137 0.000000 29 H 6.962792 5.616571 1.773688 0.000000 30 H 8.856588 7.551151 2.355853 2.225342 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696319 0.138217 -0.388536 2 6 0 0.127761 -1.196063 0.155421 3 6 0 -0.361514 1.257327 -0.342747 4 7 0 1.863552 0.509182 0.352709 5 6 0 -1.265676 -1.517859 -0.411591 6 8 0 0.093305 -1.162262 1.588700 7 8 0 -1.619968 0.845927 -0.875697 8 8 0 0.083048 2.328003 -1.138553 9 6 0 3.131423 0.132720 0.077973 10 6 0 -2.220823 -0.309487 -0.291935 11 8 0 -1.086102 -1.886503 -1.779982 12 6 0 4.100099 0.073311 1.217915 13 8 0 3.499473 -0.195516 -1.053860 14 6 0 -2.752008 -0.052519 1.125458 15 8 0 -3.615403 1.085876 1.087296 16 1 0 0.945162 -0.015488 -1.442513 17 1 0 0.814025 -2.004190 -0.128546 18 1 0 -0.500018 1.626682 0.684849 19 1 0 1.705780 1.011524 1.198584 20 1 0 -1.688969 -2.388440 0.113214 21 1 0 -0.271334 -2.016561 1.874830 22 1 0 -0.604010 3.013260 -1.059575 23 1 0 -3.098087 -0.516944 -0.915783 24 1 0 -1.952446 -2.174813 -2.113933 25 1 0 4.459682 -0.954354 1.315163 26 1 0 4.960660 0.719771 1.025944 27 1 0 3.669032 0.360337 2.185335 28 1 0 -3.299269 -0.937698 1.480374 29 1 0 -1.931560 0.137658 1.825269 30 1 0 -3.821827 1.296904 2.012849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9461442 0.3733797 0.3554698 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1149.6207200984 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.915483220 A.U. after 13 cycles Convg = 0.4524D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017833881 RMS 0.003434061 Step number 2 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00418 0.00466 0.01154 0.01305 Eigenvalues --- 0.01314 0.01363 0.01391 0.01487 0.01690 Eigenvalues --- 0.02143 0.02264 0.02879 0.03046 0.03115 Eigenvalues --- 0.04201 0.04405 0.04586 0.04703 0.05091 Eigenvalues --- 0.05159 0.05454 0.05743 0.05883 0.06057 Eigenvalues --- 0.06617 0.06707 0.07271 0.07332 0.07356 Eigenvalues --- 0.07904 0.09272 0.10411 0.11292 0.11468 Eigenvalues --- 0.13678 0.14664 0.15862 0.15947 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16100 Eigenvalues --- 0.16858 0.17178 0.18506 0.19609 0.20192 Eigenvalues --- 0.21677 0.22140 0.24735 0.25020 0.25502 Eigenvalues --- 0.26317 0.26843 0.27210 0.27606 0.34127 Eigenvalues --- 0.34289 0.34355 0.34396 0.34447 0.34509 Eigenvalues --- 0.34587 0.34627 0.34728 0.34938 0.37318 Eigenvalues --- 0.38047 0.38808 0.41091 0.41208 0.41587 Eigenvalues --- 0.42200 0.45274 0.51196 0.51228 0.51372 Eigenvalues --- 0.51411 0.61834 0.66206 0.972381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.40803 -0.40803 Cosine: 0.985 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.09906875 RMS(Int)= 0.00241204 Iteration 2 RMS(Cart)= 0.00421509 RMS(Int)= 0.00012390 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00012382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92721 -0.00272 -0.00349 -0.00339 -0.00692 2.92030 R2 2.91135 -0.00258 -0.00441 -0.00349 -0.00801 2.90335 R3 2.70534 0.01008 0.00961 0.00066 0.01027 2.71561 R4 2.06700 -0.00076 -0.00066 -0.00037 -0.00104 2.06596 R5 2.90718 -0.00340 -0.00430 0.00232 -0.00197 2.90522 R6 2.71004 0.00117 0.00147 -0.00025 0.00122 2.71126 R7 2.07411 0.00075 0.00092 0.00001 0.00092 2.07503 R8 2.69708 -0.00472 -0.00454 -0.00291 -0.00746 2.68961 R9 2.65726 -0.00634 -0.00570 -0.00139 -0.00708 2.65018 R10 2.08004 0.00289 0.00236 0.00157 0.00394 2.08398 R11 2.55267 0.01783 0.01647 -0.00369 0.01278 2.56545 R12 1.88286 0.01327 0.01849 -0.00886 0.00963 1.89249 R13 2.91948 -0.00237 -0.00377 0.00485 0.00119 2.92067 R14 2.69949 -0.00178 -0.00000 -0.00240 -0.00241 2.69709 R15 2.08085 0.00245 0.00233 0.00090 0.00323 2.08408 R16 1.83669 -0.00218 -0.00245 0.00052 -0.00193 1.83476 R17 2.69694 -0.00525 -0.00512 0.00072 -0.00437 2.69258 R18 1.83980 -0.00212 -0.00221 0.00030 -0.00191 1.83789 R19 2.82912 0.01338 0.01574 -0.00075 0.01499 2.84412 R20 2.33306 -0.00936 0.00369 -0.00941 -0.00572 2.32734 R21 2.90132 -0.00224 -0.00547 0.00320 -0.00228 2.89905 R22 2.07166 0.00109 0.00079 0.00073 0.00152 2.07318 R23 1.83722 -0.00261 -0.00231 -0.00011 -0.00241 1.83480 R24 2.06565 0.00061 0.00035 0.00052 0.00087 2.06651 R25 2.06606 0.00068 0.00078 0.00006 0.00084 2.06690 R26 2.07363 -0.00027 0.00136 -0.00222 -0.00086 2.07277 R27 2.70095 -0.00119 0.00200 -0.00405 -0.00205 2.69890 R28 2.07784 0.00220 0.00242 0.00038 0.00279 2.08063 R29 2.06926 0.00064 0.00180 -0.00133 0.00047 2.06973 R30 1.83585 -0.00256 -0.00284 0.00056 -0.00228 1.83357 A1 1.94254 -0.00051 -0.00173 -0.00313 -0.00543 1.93712 A2 1.91840 0.00186 0.00311 0.01011 0.01337 1.93177 A3 1.87637 0.00070 0.00006 0.00344 0.00371 1.88007 A4 1.93501 0.00004 -0.00015 0.00551 0.00560 1.94061 A5 1.86181 0.00048 0.00098 0.00025 0.00129 1.86310 A6 1.92820 -0.00267 -0.00242 -0.01696 -0.01947 1.90872 A7 1.96406 -0.00072 0.00074 -0.01434 -0.01395 1.95011 A8 1.91716 -0.00491 -0.00670 -0.01069 -0.01739 1.89977 A9 1.89006 0.00000 -0.00113 -0.00009 -0.00099 1.88906 A10 1.93000 0.00246 0.00213 0.00084 0.00261 1.93261 A11 1.89332 -0.00051 -0.00079 0.00311 0.00228 1.89560 A12 1.86602 0.00394 0.00614 0.02338 0.02943 1.89545 A13 1.96595 0.00013 0.00145 -0.01733 -0.01643 1.94952 A14 1.89568 -0.00351 -0.00515 0.00087 -0.00401 1.89167 A15 1.93681 -0.00052 -0.00052 -0.00040 -0.00097 1.93584 A16 1.86180 0.00062 -0.00040 0.00598 0.00559 1.86739 A17 1.91175 -0.00012 -0.00015 -0.00280 -0.00291 1.90884 A18 1.88876 0.00358 0.00492 0.01534 0.02018 1.90894 A19 2.19907 -0.00871 -0.00653 -0.01186 -0.01839 2.18068 A20 2.02763 0.00455 0.00226 0.00860 0.01086 2.03849 A21 2.05082 0.00414 0.00426 0.00363 0.00789 2.05871 A22 1.94747 0.00070 -0.00054 0.00602 0.00523 1.95270 A23 1.86834 -0.00419 -0.00330 -0.01089 -0.01405 1.85429 A24 1.91549 -0.00003 -0.00046 -0.00742 -0.00779 1.90770 A25 1.93238 0.00193 0.00161 0.00134 0.00295 1.93533 A26 1.92177 -0.00171 -0.00129 -0.00610 -0.00733 1.91444 A27 1.87637 0.00336 0.00414 0.01736 0.02144 1.89780 A28 1.85722 0.00289 0.00245 0.00569 0.00814 1.86536 A29 2.03964 0.00044 -0.00163 -0.00049 -0.00241 2.03722 A30 1.84098 0.00332 0.00034 0.01094 0.01128 1.85226 A31 2.05273 -0.00693 -0.00603 -0.00658 -0.01261 2.04012 A32 2.14166 0.00021 0.00165 -0.00195 -0.00030 2.14136 A33 2.08818 0.00672 0.00437 0.00857 0.01294 2.10112 A34 1.91905 -0.00001 0.00110 0.00622 0.00705 1.92610 A35 2.00018 -0.00176 -0.00265 -0.00154 -0.00409 1.99610 A36 1.87827 0.00108 0.00107 0.00150 0.00262 1.88089 A37 1.96902 0.00127 0.00050 0.00176 0.00241 1.97143 A38 1.83107 -0.00125 -0.00203 -0.00756 -0.00956 1.82151 A39 1.85476 0.00075 0.00210 -0.00136 0.00069 1.85546 A40 1.86873 0.00335 0.00407 0.00440 0.00847 1.87721 A41 1.89431 -0.00199 -0.00152 -0.00538 -0.00692 1.88738 A42 1.93064 -0.00097 -0.00004 -0.00404 -0.00411 1.92653 A43 1.98967 0.00041 0.00320 -0.00233 0.00087 1.99054 A44 1.88871 -0.00055 -0.00169 -0.00294 -0.00469 1.88402 A45 1.87204 0.00167 0.00001 0.00737 0.00739 1.87943 A46 1.88530 0.00147 -0.00015 0.00756 0.00739 1.89269 A47 1.89405 -0.00530 -0.00763 -0.00065 -0.00832 1.88574 A48 1.91288 -0.00215 -0.00328 -0.00913 -0.01246 1.90042 A49 1.93890 -0.00045 -0.00191 0.00235 0.00051 1.93941 A50 1.92747 0.00293 0.00491 -0.00214 0.00249 1.92996 A51 1.90853 0.00524 0.00818 0.01185 0.01995 1.92847 A52 1.88225 -0.00014 0.00025 -0.00225 -0.00222 1.88003 A53 1.85035 0.00356 0.00344 0.00627 0.00971 1.86006 D1 0.80218 0.00007 -0.00006 0.04517 0.04502 0.84720 D2 -1.35619 0.00102 0.00166 0.06216 0.06366 -1.29253 D3 2.89493 -0.00100 -0.00135 0.04010 0.03865 2.93357 D4 2.95284 0.00108 0.00076 0.05714 0.05788 3.01071 D5 0.79447 0.00203 0.00248 0.07413 0.07652 0.87098 D6 -1.23761 0.00001 -0.00053 0.05208 0.05151 -1.18610 D7 -1.23080 -0.00065 -0.00034 0.04453 0.04425 -1.18655 D8 2.89402 0.00030 0.00138 0.06152 0.06289 2.95691 D9 0.86195 -0.00172 -0.00163 0.03947 0.03788 0.89982 D10 -0.82952 -0.00111 -0.00154 -0.06035 -0.06186 -0.89137 D11 -2.88792 0.00034 0.00146 -0.05788 -0.05645 -2.94437 D12 1.32110 -0.00155 -0.00106 -0.07699 -0.07812 1.24298 D13 -2.97065 -0.00317 -0.00421 -0.07501 -0.07919 -3.04984 D14 1.25414 -0.00172 -0.00122 -0.07255 -0.07379 1.18035 D15 -0.82003 -0.00362 -0.00373 -0.09165 -0.09546 -0.91549 D16 1.21235 -0.00025 -0.00180 -0.05775 -0.05956 1.15279 D17 -0.84605 0.00119 0.00119 -0.05528 -0.05415 -0.90021 D18 -2.92023 -0.00070 -0.00132 -0.07439 -0.07582 -2.99605 D19 1.53879 0.00048 0.00085 0.01121 0.01217 1.55096 D20 -1.48510 0.00026 0.00050 0.00704 0.00765 -1.47744 D21 -2.58933 0.00116 0.00071 0.01805 0.01862 -2.57071 D22 0.66997 0.00094 0.00036 0.01388 0.01410 0.68407 D23 -0.52908 0.00010 0.00030 0.01112 0.01145 -0.51764 D24 2.73021 -0.00012 -0.00005 0.00694 0.00693 2.73714 D25 -0.85973 0.00071 0.00087 0.00062 0.00163 -0.85809 D26 1.25700 0.00079 0.00036 -0.00119 -0.00075 1.25625 D27 -2.99486 0.00243 0.00320 0.00947 0.01282 -2.98204 D28 1.29149 -0.00436 -0.00572 -0.02299 -0.02872 1.26276 D29 -2.87497 -0.00429 -0.00623 -0.02481 -0.03111 -2.90608 D30 -0.84364 -0.00265 -0.00339 -0.01415 -0.01754 -0.86118 D31 -2.95058 0.00150 0.00235 0.00758 0.00997 -2.94061 D32 -0.83386 0.00157 0.00184 0.00577 0.00759 -0.82626 D33 1.19747 0.00321 0.00469 0.01642 0.02116 1.21863 D34 3.13891 0.00006 0.00052 0.01418 0.01468 -3.12960 D35 0.96076 0.00273 0.00284 0.03947 0.04259 1.00335 D36 -1.09714 -0.00031 -0.00074 0.02158 0.02059 -1.07655 D37 0.97683 0.00112 0.00163 0.02689 0.02823 1.00506 D38 3.05507 -0.00271 -0.00412 0.02186 0.01752 3.07259 D39 -1.18769 0.00179 0.00138 0.04179 0.04300 -1.14470 D40 -3.11766 -0.00100 -0.00104 -0.02907 -0.03025 3.13527 D41 1.04213 0.00044 0.00042 -0.01233 -0.01165 1.03048 D42 -1.01350 -0.00158 -0.00167 -0.02007 -0.02187 -1.03536 D43 -2.67138 -0.00729 -0.00790 -0.08951 -0.09741 -2.76879 D44 0.43244 -0.00724 -0.00815 -0.08817 -0.09632 0.33612 D45 0.35111 -0.00706 -0.00768 -0.08501 -0.09269 0.25842 D46 -2.82826 -0.00701 -0.00793 -0.08367 -0.09160 -2.91986 D47 0.92585 -0.00094 -0.00048 -0.02794 -0.02837 0.89748 D48 -1.31364 -0.00122 0.00005 -0.03451 -0.03446 -1.34810 D49 2.91093 -0.00184 -0.00174 -0.03290 -0.03466 2.87627 D50 -1.15323 0.00259 0.00295 -0.01906 -0.01605 -1.16928 D51 2.89046 0.00231 0.00348 -0.02563 -0.02213 2.86832 D52 0.83185 0.00169 0.00169 -0.02402 -0.02234 0.80951 D53 3.05737 -0.00169 -0.00234 -0.03754 -0.03983 3.01755 D54 0.81788 -0.00197 -0.00181 -0.04411 -0.04591 0.77197 D55 -1.24073 -0.00259 -0.00360 -0.04250 -0.04611 -1.28685 D56 3.04524 0.00101 0.00151 0.02735 0.02890 3.07414 D57 -1.11171 0.00036 -0.00028 0.02859 0.02812 -1.08359 D58 0.98817 0.00150 0.00157 0.03275 0.03448 1.02265 D59 -1.01145 0.00039 -0.00010 0.01551 0.01539 -0.99606 D60 1.24507 -0.00098 -0.00235 0.02008 0.01778 1.26284 D61 -3.02661 -0.00020 -0.00079 0.01486 0.01415 -3.01247 D62 2.07426 0.00080 0.00083 -0.00247 -0.00167 2.07259 D63 -2.13930 -0.00166 -0.00221 -0.01171 -0.01390 -2.15321 D64 -0.01073 -0.00018 -0.00017 -0.00655 -0.00671 -0.01745 D65 -1.03076 0.00089 0.00112 -0.00355 -0.00245 -1.03321 D66 1.03886 -0.00157 -0.00192 -0.01279 -0.01469 1.02418 D67 -3.11575 -0.00009 0.00013 -0.00763 -0.00750 -3.12325 D68 3.14109 0.00119 0.00146 0.07598 0.07730 -3.06479 D69 -1.03592 0.00023 0.00054 0.06749 0.06801 -0.96791 D70 1.04237 -0.00160 -0.00254 0.06033 0.05771 1.10008 D71 0.92702 0.00161 0.00177 0.06703 0.06883 0.99585 D72 3.03320 0.00065 0.00086 0.05855 0.05954 3.09274 D73 -1.17170 -0.00118 -0.00223 0.05138 0.04924 -1.12246 D74 -1.07020 0.00202 0.00270 0.07601 0.07865 -0.99155 D75 1.03597 0.00106 0.00179 0.06753 0.06936 1.10534 D76 3.11426 -0.00077 -0.00130 0.06036 0.05906 -3.10986 D77 -2.99606 -0.00146 -0.00158 -0.01552 -0.01709 -3.01315 D78 1.19000 0.00273 0.00420 -0.00263 0.00179 1.19179 D79 -0.87856 -0.00209 -0.00341 -0.00587 -0.00951 -0.88807 Item Value Threshold Converged? Maximum Force 0.017834 0.002500 NO RMS Force 0.003434 0.001667 NO Maximum Displacement 0.397674 0.010000 NO RMS Displacement 0.099819 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545354 0.000000 3 C 1.536385 2.539573 0.000000 4 N 1.437041 2.453947 2.453887 0.000000 5 C 2.551677 1.537374 2.913125 3.811791 0.000000 6 O 2.424711 1.434739 3.062788 2.762608 2.446127 7 O 2.450143 2.876962 1.423282 3.706729 2.439486 8 O 2.384611 3.745777 1.402413 2.906817 4.144893 9 C 2.478495 3.299197 3.694011 1.357578 4.709415 10 C 2.938985 2.554083 2.424845 4.237913 1.545553 11 O 3.002545 2.372342 3.538192 4.318404 1.427237 12 C 3.784448 4.382197 4.875638 2.440572 5.892367 13 O 2.873243 3.669131 4.174556 2.272850 4.889469 14 C 3.791644 3.267737 3.100901 4.798987 2.588203 15 O 4.717828 4.523525 3.625245 5.701893 3.804272 16 H 1.093260 2.147505 2.126905 2.074130 2.828175 17 H 2.157741 1.098061 3.467398 2.754270 2.155619 18 H 2.187769 2.890328 1.102793 2.678452 3.371450 19 H 2.089408 2.928189 2.615081 1.001463 4.257072 20 H 3.495116 2.168118 3.887704 4.601185 1.102849 21 H 3.260302 1.951919 3.905888 3.660895 2.570178 22 H 3.221193 4.436736 1.915819 3.768623 4.631489 23 H 3.857052 3.467272 3.299562 5.225978 2.151076 24 H 3.876984 3.222592 4.171157 5.238251 1.953385 25 H 4.306618 4.582563 5.571631 3.131383 6.090114 26 H 4.531062 5.327403 5.511225 3.183197 6.799485 27 H 3.967418 4.484907 4.843967 2.574638 6.001750 28 H 4.520902 3.654686 4.078631 5.523808 2.792098 29 H 3.478470 3.018143 2.886802 4.205356 2.882338 30 H 5.332775 5.088038 4.258266 6.159809 4.510930 6 7 8 9 10 6 O 0.000000 7 O 3.572310 0.000000 8 O 4.354317 2.271394 0.000000 9 C 3.708847 4.872630 3.901661 0.000000 10 C 3.092164 1.424850 3.597806 5.385433 0.000000 11 O 3.637221 2.945004 4.450920 4.946781 2.449201 12 C 4.376445 6.145250 5.083722 1.505041 6.578556 13 O 4.435099 5.154211 4.239887 1.231574 5.695546 14 C 3.099662 2.467524 4.333731 6.061922 1.534110 15 O 4.399751 2.835447 4.547765 7.023578 2.398043 16 H 3.345335 2.715512 2.529163 2.636035 3.330725 17 H 2.066220 3.822784 4.508544 3.145910 3.483549 18 H 2.866967 2.069536 2.051587 4.025406 2.740677 19 H 2.760591 3.959814 3.090294 2.029933 4.470804 20 H 2.621275 3.381890 5.185793 5.443630 2.180267 21 H 0.970913 4.179545 5.243086 4.468204 3.394003 22 H 4.920507 2.404000 0.972572 4.824357 3.772220 23 H 4.109827 2.002349 4.263848 6.312228 1.097079 24 H 4.357852 3.284758 5.051109 5.909728 2.616952 25 H 4.555393 6.733567 5.933282 2.117967 6.986006 26 H 5.408349 6.823971 5.460319 2.146644 7.411094 27 H 4.144682 6.162601 5.148594 2.194032 6.545135 28 H 3.379005 3.394235 5.364958 6.709177 2.158525 29 H 2.453475 2.788483 4.163140 5.490804 2.182646 30 H 4.702828 3.683103 5.178048 7.500739 3.230536 11 12 13 14 15 11 O 0.000000 12 C 6.282763 0.000000 13 O 4.764590 2.378455 0.000000 14 C 3.813312 7.020262 6.621808 0.000000 15 O 4.825063 7.997175 7.589831 1.428196 0.000000 16 H 2.722307 4.115288 2.534750 4.485832 5.341902 17 H 2.501682 4.171429 3.290043 4.272381 5.569405 18 H 4.306561 4.941757 4.763387 2.826355 3.276933 19 H 5.000500 2.564601 3.139569 4.721428 5.537326 20 H 2.065059 6.483157 5.666214 2.730296 4.044883 21 H 3.772398 5.049767 5.107405 3.266893 4.654071 22 H 5.008734 5.928342 5.207277 4.328256 4.229637 23 H 2.579835 7.573659 6.486224 2.121882 2.570360 24 H 0.970936 7.250194 5.705511 3.942839 4.815303 25 H 6.427352 1.093553 2.677899 7.438714 8.539651 26 H 7.086262 1.093757 2.709645 7.906811 8.794172 27 H 6.621559 1.096863 3.300084 6.748402 7.677270 28 H 4.010280 7.614723 7.237850 1.101024 2.087442 29 H 4.237461 6.280871 6.218135 1.095253 2.081971 30 H 5.648170 8.337238 8.179525 1.942105 0.970286 16 17 18 19 20 16 H 0.000000 17 H 2.399508 0.000000 18 H 3.054780 3.901824 0.000000 19 H 2.936850 3.400226 2.417719 0.000000 20 H 3.844537 2.547975 4.154363 4.960070 0.000000 21 H 4.063832 2.302368 3.720682 3.690409 2.321851 22 H 3.426199 5.298667 2.262392 3.788663 5.627165 23 H 4.029244 4.257967 3.708703 5.522877 2.575442 24 H 3.595980 3.400979 4.908332 5.875674 2.289768 25 H 4.582829 4.136574 5.669163 3.356901 6.544526 26 H 4.720493 5.124854 5.619466 3.294780 7.463073 27 H 4.547354 4.463673 4.662586 2.266301 6.527260 28 H 5.181052 4.507852 3.835610 5.478065 2.484380 29 H 4.371884 4.046773 2.301525 3.952791 3.061140 30 H 6.068211 6.136303 3.689422 5.853431 4.624358 21 22 23 24 25 21 H 0.000000 22 H 5.777828 0.000000 23 H 4.283678 4.319490 0.000000 24 H 4.379988 5.479917 2.334458 0.000000 25 H 5.054125 6.811455 7.957995 7.390675 0.000000 26 H 6.119555 6.280755 8.381187 8.051797 1.768969 27 H 4.825220 5.889305 7.599504 7.566162 1.768519 28 H 3.218200 5.409233 2.458270 3.998701 7.902358 29 H 2.751046 4.235426 3.050647 4.579545 6.720957 30 H 4.900140 4.820017 3.481609 5.668504 8.879628 26 27 28 29 30 26 H 0.000000 27 H 1.777218 0.000000 28 H 8.569098 7.341984 0.000000 29 H 7.179288 5.889108 1.773646 0.000000 30 H 9.146856 7.898479 2.365230 2.252774 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700024 0.113800 -0.337039 2 6 0 0.118685 -1.178804 0.278866 3 6 0 -0.344814 1.240203 -0.340007 4 7 0 1.893431 0.514167 0.356193 5 6 0 -1.253726 -1.527426 -0.319858 6 8 0 0.025152 -1.013300 1.700954 7 8 0 -1.574459 0.815844 -0.917611 8 8 0 0.139523 2.290684 -1.132892 9 6 0 3.149148 0.103960 0.043268 10 6 0 -2.207955 -0.311622 -0.319531 11 8 0 -1.005556 -1.979124 -1.650792 12 6 0 4.188675 0.206802 1.126761 13 8 0 3.439519 -0.370273 -1.055623 14 6 0 -2.828257 0.005802 1.047203 15 8 0 -3.757003 1.076788 0.873524 16 1 0 0.941079 -0.095054 -1.382740 17 1 0 0.812927 -2.002757 0.067048 18 1 0 -0.529181 1.608856 0.682860 19 1 0 1.771490 1.061735 1.185789 20 1 0 -1.703736 -2.353117 0.256337 21 1 0 -0.331535 -1.842568 2.058390 22 1 0 -0.546536 2.979856 -1.116716 23 1 0 -3.044108 -0.542132 -0.991316 24 1 0 -1.854468 -2.263304 -2.026699 25 1 0 4.561022 -0.799487 1.337941 26 1 0 5.032840 0.814375 0.788316 27 1 0 3.813504 0.627516 2.067693 28 1 0 -3.340315 -0.893276 1.423648 29 1 0 -2.058125 0.280485 1.775918 30 1 0 -4.046960 1.338466 1.761727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9752952 0.3700741 0.3497563 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1149.4089936503 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.921850065 A.U. after 13 cycles Convg = 0.4451D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010350822 RMS 0.002241175 Step number 3 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00424 0.00476 0.01165 0.01230 Eigenvalues --- 0.01311 0.01356 0.01391 0.01483 0.01672 Eigenvalues --- 0.02114 0.02208 0.02326 0.02876 0.03152 Eigenvalues --- 0.04220 0.04402 0.04630 0.04859 0.05170 Eigenvalues --- 0.05330 0.05524 0.05830 0.05913 0.06090 Eigenvalues --- 0.06682 0.06892 0.07201 0.07314 0.07393 Eigenvalues --- 0.07963 0.09170 0.10349 0.11167 0.11640 Eigenvalues --- 0.13640 0.14586 0.15808 0.15948 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16131 Eigenvalues --- 0.16665 0.17126 0.18555 0.19580 0.20225 Eigenvalues --- 0.21325 0.22151 0.24676 0.25025 0.25498 Eigenvalues --- 0.26290 0.26907 0.27211 0.27615 0.34131 Eigenvalues --- 0.34296 0.34384 0.34399 0.34461 0.34521 Eigenvalues --- 0.34585 0.34625 0.34733 0.34939 0.37763 Eigenvalues --- 0.38123 0.38542 0.41131 0.41283 0.41500 Eigenvalues --- 0.42286 0.45335 0.51221 0.51246 0.51408 Eigenvalues --- 0.51445 0.62227 0.66839 0.971331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.810 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.17977 -2.17977 Cosine: 0.810 > 0.500 Length: 1.234 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.13407387 RMS(Int)= 0.00606065 Iteration 2 RMS(Cart)= 0.01068707 RMS(Int)= 0.00031090 Iteration 3 RMS(Cart)= 0.00007473 RMS(Int)= 0.00030780 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030780 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92030 -0.00222 -0.00839 -0.00379 -0.01244 2.90786 R2 2.90335 -0.00139 -0.00971 0.00259 -0.00744 2.89590 R3 2.71561 0.00665 0.01246 0.00155 0.01401 2.72963 R4 2.06596 -0.00037 -0.00126 0.00056 -0.00070 2.06526 R5 2.90522 -0.00146 -0.00239 0.00234 -0.00002 2.90520 R6 2.71126 -0.00049 0.00148 -0.00521 -0.00372 2.70754 R7 2.07503 0.00006 0.00112 -0.00208 -0.00096 2.07408 R8 2.68961 -0.00175 -0.00905 0.00661 -0.00244 2.68717 R9 2.65018 -0.00496 -0.00859 -0.00435 -0.01294 2.63724 R10 2.08398 0.00150 0.00478 -0.00159 0.00318 2.08716 R11 2.56545 0.01035 0.01550 -0.00161 0.01389 2.57934 R12 1.89249 0.00801 0.01168 -0.00023 0.01145 1.90395 R13 2.92067 -0.00182 0.00144 -0.00351 -0.00173 2.91894 R14 2.69709 -0.00206 -0.00292 -0.00403 -0.00695 2.69014 R15 2.08408 0.00144 0.00392 -0.00044 0.00348 2.08756 R16 1.83476 -0.00105 -0.00234 0.00103 -0.00131 1.83344 R17 2.69258 -0.00238 -0.00529 0.00431 -0.00074 2.69184 R18 1.83789 -0.00123 -0.00232 0.00028 -0.00203 1.83586 R19 2.84412 0.00894 0.01818 0.00300 0.02118 2.86530 R20 2.32734 -0.00668 -0.00694 -0.00127 -0.00821 2.31912 R21 2.89905 -0.00136 -0.00276 0.00011 -0.00265 2.89640 R22 2.07318 0.00061 0.00184 -0.00039 0.00146 2.07464 R23 1.83480 -0.00133 -0.00293 0.00098 -0.00195 1.83285 R24 2.06651 0.00049 0.00105 0.00056 0.00161 2.06813 R25 2.06690 0.00025 0.00102 -0.00087 0.00015 2.06705 R26 2.07277 -0.00041 -0.00104 -0.00117 -0.00221 2.07056 R27 2.69890 -0.00194 -0.00249 -0.00492 -0.00741 2.69149 R28 2.08063 0.00150 0.00339 0.00068 0.00407 2.08470 R29 2.06973 0.00057 0.00057 0.00095 0.00152 2.07125 R30 1.83357 -0.00139 -0.00276 0.00067 -0.00210 1.83148 A1 1.93712 -0.00049 -0.00658 -0.00735 -0.01550 1.92162 A2 1.93177 0.00099 0.01621 -0.00724 0.00954 1.94131 A3 1.88007 0.00046 0.00449 0.00336 0.00832 1.88839 A4 1.94061 0.00005 0.00679 -0.00176 0.00575 1.94636 A5 1.86310 0.00054 0.00157 0.00872 0.01055 1.87365 A6 1.90872 -0.00159 -0.02362 0.00526 -0.01869 1.89004 A7 1.95011 0.00006 -0.01692 0.00382 -0.01424 1.93587 A8 1.89977 -0.00313 -0.02109 0.00115 -0.01992 1.87985 A9 1.88906 -0.00004 -0.00121 0.00360 0.00299 1.89206 A10 1.93261 0.00143 0.00317 0.00044 0.00299 1.93560 A11 1.89560 -0.00057 0.00276 -0.00037 0.00250 1.89810 A12 1.89545 0.00232 0.03569 -0.00898 0.02653 1.92197 A13 1.94952 -0.00004 -0.01993 0.00254 -0.01880 1.93072 A14 1.89167 -0.00158 -0.00486 0.00648 0.00234 1.89401 A15 1.93584 -0.00049 -0.00118 -0.00383 -0.00519 1.93065 A16 1.86739 0.00028 0.00678 0.00069 0.00773 1.87512 A17 1.90884 0.00010 -0.00352 0.00398 0.00052 1.90936 A18 1.90894 0.00180 0.02447 -0.01002 0.01425 1.92318 A19 2.18068 -0.00646 -0.02230 -0.00769 -0.03005 2.15063 A20 2.03849 0.00328 0.01317 0.00366 0.01677 2.05526 A21 2.05871 0.00319 0.00957 0.00567 0.01517 2.07388 A22 1.95270 0.00011 0.00634 -0.00858 -0.00290 1.94980 A23 1.85429 -0.00253 -0.01705 0.00538 -0.01132 1.84297 A24 1.90770 0.00027 -0.00944 0.00453 -0.00479 1.90291 A25 1.93533 0.00167 0.00358 0.00718 0.01074 1.94608 A26 1.91444 -0.00128 -0.00889 -0.00273 -0.01145 1.90298 A27 1.89780 0.00180 0.02600 -0.00553 0.02034 1.91814 A28 1.86536 0.00203 0.00987 0.00243 0.01230 1.87766 A29 2.03722 0.00010 -0.00292 0.00128 -0.00239 2.03483 A30 1.85226 0.00165 0.01369 -0.00496 0.00872 1.86098 A31 2.04012 -0.00490 -0.01530 -0.00385 -0.01920 2.02093 A32 2.14136 0.00043 -0.00037 0.00235 0.00194 2.14329 A33 2.10112 0.00448 0.01570 0.00204 0.01769 2.11881 A34 1.92610 0.00003 0.00855 -0.00186 0.00610 1.93220 A35 1.99610 -0.00112 -0.00495 0.00009 -0.00468 1.99142 A36 1.88089 0.00071 0.00318 -0.00032 0.00294 1.88383 A37 1.97143 0.00086 0.00292 0.00344 0.00669 1.97811 A38 1.82151 -0.00062 -0.01160 0.00662 -0.00490 1.81660 A39 1.85546 0.00019 0.00084 -0.00777 -0.00704 1.84842 A40 1.87721 0.00235 0.01027 0.00274 0.01301 1.89022 A41 1.88738 -0.00077 -0.00840 0.00646 -0.00201 1.88537 A42 1.92653 -0.00113 -0.00499 -0.00703 -0.01208 1.91445 A43 1.99054 0.00025 0.00106 0.00037 0.00142 1.99196 A44 1.88402 -0.00043 -0.00569 -0.00146 -0.00728 1.87674 A45 1.87943 0.00104 0.00896 0.00240 0.01135 1.89078 A46 1.89269 0.00104 0.00896 -0.00060 0.00837 1.90106 A47 1.88574 -0.00340 -0.01009 -0.00102 -0.01115 1.87459 A48 1.90042 -0.00113 -0.01511 0.00613 -0.00905 1.89138 A49 1.93941 -0.00016 0.00062 -0.00072 -0.00006 1.93935 A50 1.92996 0.00192 0.00302 0.00484 0.00762 1.93757 A51 1.92847 0.00298 0.02419 -0.00870 0.01547 1.94395 A52 1.88003 -0.00020 -0.00270 -0.00024 -0.00309 1.87694 A53 1.86006 0.00245 0.01178 0.00235 0.01413 1.87419 D1 0.84720 0.00036 0.05460 0.01296 0.06730 0.91450 D2 -1.29253 0.00067 0.07721 0.00908 0.08590 -1.20662 D3 2.93357 -0.00034 0.04687 0.01713 0.06373 2.99730 D4 3.01071 0.00077 0.07020 0.00026 0.07039 3.08110 D5 0.87098 0.00109 0.09280 -0.00362 0.08899 0.95998 D6 -1.18610 0.00008 0.06247 0.00444 0.06682 -1.11929 D7 -1.18655 -0.00030 0.05366 0.00451 0.05832 -1.12823 D8 2.95691 0.00002 0.07627 0.00064 0.07693 3.03383 D9 0.89982 -0.00100 0.04594 0.00869 0.05475 0.95457 D10 -0.89137 -0.00067 -0.07502 0.00394 -0.07084 -0.96221 D11 -2.94437 -0.00001 -0.06847 -0.00243 -0.07080 -3.01517 D12 1.24298 -0.00092 -0.09475 0.00811 -0.08667 1.15631 D13 -3.04984 -0.00163 -0.09605 0.01985 -0.07605 -3.12589 D14 1.18035 -0.00097 -0.08949 0.01348 -0.07602 1.10434 D15 -0.91549 -0.00188 -0.11577 0.02402 -0.09188 -1.00737 D16 1.15279 -0.00007 -0.07224 0.00913 -0.06312 1.08967 D17 -0.90021 0.00060 -0.06568 0.00277 -0.06308 -0.96329 D18 -2.99605 -0.00031 -0.09196 0.01331 -0.07895 -3.07500 D19 1.55096 0.00063 0.01477 0.02915 0.04433 1.59530 D20 -1.47744 0.00027 0.00928 0.01136 0.02106 -1.45638 D21 -2.57071 0.00075 0.02258 0.01321 0.03534 -2.53537 D22 0.68407 0.00038 0.01710 -0.00457 0.01207 0.69614 D23 -0.51764 0.00046 0.01388 0.02614 0.04006 -0.47757 D24 2.73714 0.00009 0.00840 0.00836 0.01679 2.75393 D25 -0.85809 0.00009 0.00198 -0.02201 -0.01962 -0.87772 D26 1.25625 0.00056 -0.00090 -0.01475 -0.01542 1.24083 D27 -2.98204 0.00144 0.01555 -0.01602 -0.00011 -2.98215 D28 1.26276 -0.00287 -0.03484 -0.01760 -0.05241 1.21036 D29 -2.90608 -0.00239 -0.03773 -0.01033 -0.04820 -2.95428 D30 -0.86118 -0.00152 -0.02127 -0.01161 -0.03289 -0.89407 D31 -2.94061 0.00047 0.01209 -0.02856 -0.01628 -2.95689 D32 -0.82626 0.00095 0.00921 -0.02129 -0.01208 -0.83834 D33 1.21863 0.00183 0.02566 -0.02257 0.00323 1.22186 D34 -3.12960 0.00065 0.01780 0.04611 0.06361 -3.06599 D35 1.00335 0.00175 0.05165 0.04025 0.09256 1.09591 D36 -1.07655 0.00015 0.02497 0.04602 0.07064 -1.00592 D37 1.00506 0.00054 0.03424 -0.00817 0.02533 1.03039 D38 3.07259 -0.00123 0.02125 0.00156 0.02230 3.09489 D39 -1.14470 0.00112 0.05215 -0.00782 0.04403 -1.10066 D40 3.13527 -0.00072 -0.03669 -0.01878 -0.05595 3.07932 D41 1.03048 0.00004 -0.01413 -0.02576 -0.03924 0.99123 D42 -1.03536 -0.00121 -0.02652 -0.02550 -0.05219 -1.08755 D43 -2.76879 -0.00605 -0.11815 -0.08938 -0.20747 -2.97627 D44 0.33612 -0.00582 -0.11682 -0.07250 -0.18936 0.14675 D45 0.25842 -0.00569 -0.11242 -0.07154 -0.18391 0.07451 D46 -2.91986 -0.00545 -0.11109 -0.05466 -0.16580 -3.08566 D47 0.89748 -0.00057 -0.03441 0.01177 -0.02255 0.87494 D48 -1.34810 -0.00085 -0.04179 0.00858 -0.03323 -1.38133 D49 2.87627 -0.00090 -0.04204 0.01847 -0.02362 2.85265 D50 -1.16928 0.00144 -0.01947 0.00582 -0.01350 -1.18278 D51 2.86832 0.00116 -0.02685 0.00263 -0.02419 2.84414 D52 0.80951 0.00111 -0.02709 0.01253 -0.01457 0.79494 D53 3.01755 -0.00104 -0.04830 0.00991 -0.03822 2.97933 D54 0.77197 -0.00132 -0.05568 0.00673 -0.04890 0.72306 D55 -1.28685 -0.00137 -0.05593 0.01662 -0.03929 -1.32614 D56 3.07414 0.00097 0.03505 0.03553 0.07076 -3.13829 D57 -1.08359 0.00048 0.03411 0.03264 0.06626 -1.01733 D58 1.02265 0.00110 0.04182 0.03015 0.07227 1.09492 D59 -0.99606 0.00021 0.01866 0.00031 0.01893 -0.97713 D60 1.26284 -0.00058 0.02156 0.00169 0.02339 1.28623 D61 -3.01247 -0.00030 0.01716 -0.00199 0.01533 -2.99714 D62 2.07259 0.00068 -0.00202 0.00463 0.00259 2.07518 D63 -2.15321 -0.00095 -0.01686 0.00272 -0.01406 -2.16726 D64 -0.01745 -0.00026 -0.00814 -0.00317 -0.01128 -0.02873 D65 -1.03321 0.00054 -0.00297 -0.01186 -0.01491 -1.04812 D66 1.02418 -0.00109 -0.01781 -0.01377 -0.03155 0.99262 D67 -3.12325 -0.00041 -0.00909 -0.01965 -0.02878 3.13115 D68 -3.06479 0.00060 0.09376 -0.01352 0.07999 -2.98480 D69 -0.96791 0.00028 0.08249 -0.00476 0.07760 -0.89031 D70 1.10008 -0.00077 0.06999 -0.00165 0.06817 1.16825 D71 0.99585 0.00077 0.08348 -0.01405 0.06953 1.06538 D72 3.09274 0.00044 0.07221 -0.00529 0.06713 -3.12331 D73 -1.12246 -0.00060 0.05972 -0.00218 0.05771 -1.06475 D74 -0.99155 0.00096 0.09540 -0.01913 0.07622 -0.91533 D75 1.10534 0.00064 0.08413 -0.01037 0.07383 1.17916 D76 -3.10986 -0.00041 0.07163 -0.00726 0.06440 -3.04546 D77 -3.01315 -0.00078 -0.02072 0.00440 -0.01633 -3.02948 D78 1.19179 0.00155 0.00217 -0.00525 -0.00294 1.18885 D79 -0.88807 -0.00132 -0.01153 -0.00249 -0.01414 -0.90222 Item Value Threshold Converged? Maximum Force 0.010351 0.002500 NO RMS Force 0.002241 0.001667 NO Maximum Displacement 0.591474 0.010000 NO RMS Displacement 0.137716 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538772 0.000000 3 C 1.532446 2.517341 0.000000 4 N 1.444455 2.462500 2.461438 0.000000 5 C 2.533865 1.537363 2.906153 3.814541 0.000000 6 O 2.400374 1.432768 2.964927 2.793871 2.447037 7 O 2.430108 2.867886 1.421989 3.704426 2.443553 8 O 2.377922 3.729060 1.395566 2.869678 4.149289 9 C 2.471817 3.316764 3.687593 1.364930 4.688410 10 C 2.925046 2.550813 2.421623 4.258969 1.544638 11 O 2.960913 2.359383 3.542686 4.266671 1.423559 12 C 3.808976 4.516638 4.857866 2.441909 5.993332 13 O 2.831425 3.587978 4.162145 2.276842 4.747816 14 C 3.817724 3.278503 3.116296 4.889038 2.582351 15 O 4.778560 4.547431 3.699798 5.842922 3.784985 16 H 1.092890 2.147686 2.131149 2.066822 2.786184 17 H 2.153838 1.097555 3.455355 2.733865 2.157091 18 H 2.181807 2.820830 1.104477 2.720090 3.323484 19 H 2.111195 2.943723 2.646927 1.007525 4.294239 20 H 3.479666 2.165936 3.867918 4.611745 1.104691 21 H 3.243618 1.958049 3.841690 3.664038 2.622191 22 H 3.216341 4.417004 1.915013 3.758934 4.626708 23 H 3.828176 3.464233 3.294029 5.226479 2.153046 24 H 3.816706 3.217667 4.146547 5.177416 1.958153 25 H 4.377674 4.772989 5.595179 3.134630 6.265330 26 H 4.504465 5.404282 5.451285 3.183814 6.818889 27 H 4.004500 4.678096 4.816928 2.568483 6.178598 28 H 4.501568 3.613459 4.067516 5.565445 2.744463 29 H 3.532002 3.061922 2.882740 4.334537 2.906696 30 H 5.422032 5.135403 4.342575 6.347492 4.506558 6 7 8 9 10 6 O 0.000000 7 O 3.504215 0.000000 8 O 4.245753 2.271331 0.000000 9 C 3.805066 4.834699 3.851687 0.000000 10 C 3.059509 1.424458 3.594816 5.376411 0.000000 11 O 3.631633 2.966406 4.483309 4.837393 2.454454 12 C 4.632097 6.131434 4.932329 1.516249 6.658459 13 O 4.431881 5.069786 4.265662 1.227227 5.587479 14 C 3.083185 2.471452 4.334061 6.142676 1.532708 15 O 4.397702 2.863962 4.610616 7.144131 2.384073 16 H 3.334920 2.672144 2.561434 2.589136 3.280023 17 H 2.083115 3.825261 4.510713 3.138989 3.483042 18 H 2.697940 2.070073 2.057048 4.071852 2.718976 19 H 2.783793 4.001370 3.050278 2.050412 4.542954 20 H 2.633110 3.378385 5.177445 5.446382 2.172363 21 H 0.970217 4.164784 5.165100 4.527802 3.419887 22 H 4.809138 2.394213 0.971496 4.796150 3.760100 23 H 4.090522 1.998861 4.261350 6.267281 1.097850 24 H 4.368968 3.269197 5.044061 5.786155 2.604959 25 H 4.851324 6.783854 5.838056 2.126880 7.130774 26 H 5.633990 6.733390 5.260138 2.147814 7.413681 27 H 4.479916 6.171267 4.930113 2.204077 6.688603 28 H 3.333495 3.394303 5.350409 6.741904 2.152167 29 H 2.461912 2.769314 4.128638 5.634577 2.181970 30 H 4.731472 3.710707 5.243190 7.682774 3.225191 11 12 13 14 15 11 O 0.000000 12 C 6.273676 0.000000 13 O 4.532185 2.396668 0.000000 14 C 3.808351 7.218043 6.590951 0.000000 15 O 4.801398 8.215924 7.603411 1.424274 0.000000 16 H 2.650728 4.084084 2.464856 4.473037 5.349625 17 H 2.494093 4.298820 3.179439 4.275036 5.582094 18 H 4.276676 4.994067 4.788841 2.826956 3.383002 19 H 4.985376 2.557642 3.160583 4.871911 5.758794 20 H 2.077860 6.643075 5.532283 2.694759 3.985421 21 H 3.818171 5.287430 5.060606 3.286525 4.676324 22 H 5.031167 5.804412 5.236058 4.320858 4.290853 23 H 2.586339 7.617949 6.332559 2.115848 2.513678 24 H 0.969904 7.233914 5.448953 3.928272 4.752986 25 H 6.509993 1.094407 2.704300 7.677084 8.790170 26 H 6.968489 1.093837 2.711136 8.056870 8.968934 27 H 6.682560 1.095693 3.312184 7.027578 7.970558 28 H 3.967470 7.798031 7.136383 1.103177 2.091044 29 H 4.257709 6.544721 6.260725 1.096057 2.089997 30 H 5.634942 8.635819 8.248722 1.947476 0.969177 16 17 18 19 20 16 H 0.000000 17 H 2.422916 0.000000 18 H 3.059270 3.835662 0.000000 19 H 2.945739 3.369957 2.495356 0.000000 20 H 3.812465 2.548110 4.079949 4.999248 0.000000 21 H 4.064868 2.306798 3.573626 3.678792 2.391028 22 H 3.438229 5.295636 2.294844 3.792998 5.608083 23 H 3.951679 4.259317 3.696306 5.581843 2.585349 24 H 3.487341 3.410561 4.862889 5.860634 2.340519 25 H 4.626380 4.332585 5.723138 3.309953 6.781296 26 H 4.607113 5.192958 5.671571 3.335275 7.548237 27 H 4.522280 4.647769 4.713538 2.238594 6.781278 28 H 5.124751 4.449913 3.801018 5.581095 2.398230 29 H 4.395413 4.085683 2.262641 4.132933 3.061744 30 H 6.103755 6.171180 3.809813 6.126407 4.575606 21 22 23 24 25 21 H 0.000000 22 H 5.698966 0.000000 23 H 4.335161 4.305808 0.000000 24 H 4.465897 5.459454 2.319340 0.000000 25 H 5.337968 6.735095 8.081244 7.479232 0.000000 26 H 6.331247 6.109159 8.328341 7.910861 1.765025 27 H 5.156627 5.703171 7.713788 7.629314 1.775568 28 H 3.207308 5.398686 2.474828 3.973457 8.127986 29 H 2.778815 4.184280 3.045539 4.591150 7.011389 30 H 4.940749 4.878870 3.433366 5.617926 9.198598 26 27 28 29 30 26 H 0.000000 27 H 1.781675 0.000000 28 H 8.704754 7.631183 0.000000 29 H 7.415939 6.229777 1.774028 0.000000 30 H 9.419317 8.280535 2.378159 2.278875 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706952 0.075683 -0.274503 2 6 0 0.089140 -1.139758 0.438821 3 6 0 -0.312745 1.217220 -0.348675 4 7 0 1.927772 0.496987 0.372452 5 6 0 -1.252901 -1.528762 -0.202340 6 8 0 -0.084662 -0.793572 1.818231 7 8 0 -1.513640 0.776482 -0.969685 8 8 0 0.218667 2.235443 -1.141411 9 6 0 3.161489 0.035634 0.014500 10 6 0 -2.191567 -0.310616 -0.347018 11 8 0 -0.923887 -2.087386 -1.469703 12 6 0 4.300983 0.411994 0.941279 13 8 0 3.349016 -0.657808 -0.980517 14 6 0 -2.909580 0.083565 0.948464 15 8 0 -3.882091 1.068829 0.613747 16 1 0 0.945364 -0.215585 -1.300530 17 1 0 0.782681 -1.985370 0.346259 18 1 0 -0.541493 1.600640 0.661540 19 1 0 1.849285 1.102308 1.174033 20 1 0 -1.745776 -2.290515 0.427859 21 1 0 -0.409208 -1.582826 2.279825 22 1 0 -0.469648 2.916855 -1.216950 23 1 0 -2.982510 -0.576147 -1.060585 24 1 0 -1.747660 -2.345198 -1.912021 25 1 0 4.734519 -0.511557 1.337291 26 1 0 5.082518 0.926230 0.374495 27 1 0 4.001724 1.042203 1.786160 28 1 0 -3.387651 -0.817364 1.368911 29 1 0 -2.200082 0.459697 1.694437 30 1 0 -4.264324 1.392047 1.443644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0115373 0.3680355 0.3439747 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1150.2689177218 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.927532526 A.U. after 14 cycles Convg = 0.6370D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003142043 RMS 0.000788974 Step number 4 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00447 0.00519 0.01097 0.01186 Eigenvalues --- 0.01311 0.01355 0.01391 0.01485 0.01653 Eigenvalues --- 0.02121 0.02209 0.02331 0.02884 0.03194 Eigenvalues --- 0.04238 0.04456 0.04672 0.04952 0.05224 Eigenvalues --- 0.05370 0.05563 0.05905 0.05940 0.06110 Eigenvalues --- 0.06630 0.06984 0.07093 0.07276 0.07421 Eigenvalues --- 0.08053 0.09065 0.10234 0.10996 0.11466 Eigenvalues --- 0.13592 0.14511 0.15830 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16096 0.16177 Eigenvalues --- 0.16594 0.17072 0.18539 0.19534 0.20284 Eigenvalues --- 0.21547 0.22169 0.24772 0.25034 0.25503 Eigenvalues --- 0.26278 0.26915 0.27250 0.27700 0.34130 Eigenvalues --- 0.34298 0.34383 0.34403 0.34478 0.34526 Eigenvalues --- 0.34585 0.34637 0.34734 0.34943 0.37823 Eigenvalues --- 0.38103 0.38807 0.41117 0.41280 0.41631 Eigenvalues --- 0.42287 0.45352 0.51226 0.51259 0.51408 Eigenvalues --- 0.51457 0.62630 0.67430 0.971321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.838 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.67043 -0.67043 Cosine: 0.838 > 0.500 Length: 1.190 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.10086843 RMS(Int)= 0.00359544 Iteration 2 RMS(Cart)= 0.00636855 RMS(Int)= 0.00017412 Iteration 3 RMS(Cart)= 0.00002104 RMS(Int)= 0.00017332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90786 -0.00002 -0.00834 0.00662 -0.00186 2.90600 R2 2.89590 0.00039 -0.00499 0.00490 -0.00017 2.89573 R3 2.72963 0.00273 0.00939 0.00244 0.01183 2.74146 R4 2.06526 -0.00047 -0.00047 -0.00172 -0.00219 2.06307 R5 2.90520 0.00022 -0.00001 0.00598 0.00592 2.91111 R6 2.70754 -0.00000 -0.00250 0.00082 -0.00167 2.70587 R7 2.07408 -0.00002 -0.00064 -0.00012 -0.00076 2.07332 R8 2.68717 0.00024 -0.00164 0.00170 0.00012 2.68729 R9 2.63724 -0.00111 -0.00867 0.00192 -0.00675 2.63049 R10 2.08716 0.00015 0.00213 -0.00156 0.00057 2.08773 R11 2.57934 0.00242 0.00931 -0.00150 0.00782 2.58716 R12 1.90395 0.00176 0.00768 -0.00122 0.00646 1.91041 R13 2.91894 -0.00004 -0.00116 0.00299 0.00192 2.92087 R14 2.69014 -0.00154 -0.00466 -0.00336 -0.00802 2.68212 R15 2.08756 0.00055 0.00233 0.00047 0.00281 2.09037 R16 1.83344 -0.00037 -0.00088 -0.00024 -0.00112 1.83233 R17 2.69184 -0.00058 -0.00050 -0.00111 -0.00147 2.69036 R18 1.83586 -0.00014 -0.00136 0.00072 -0.00064 1.83522 R19 2.86530 0.00314 0.01420 0.00170 0.01590 2.88119 R20 2.31912 -0.00245 -0.00551 0.00003 -0.00548 2.31364 R21 2.89640 -0.00001 -0.00178 0.00221 0.00044 2.89684 R22 2.07464 0.00033 0.00098 0.00065 0.00163 2.07627 R23 1.83285 -0.00039 -0.00131 0.00002 -0.00129 1.83156 R24 2.06813 0.00024 0.00108 0.00039 0.00147 2.06960 R25 2.06705 0.00002 0.00010 -0.00023 -0.00013 2.06692 R26 2.07056 -0.00029 -0.00148 -0.00060 -0.00208 2.06848 R27 2.69149 -0.00066 -0.00497 0.00023 -0.00474 2.68675 R28 2.08470 0.00031 0.00273 -0.00075 0.00197 2.08668 R29 2.07125 -0.00010 0.00102 -0.00128 -0.00026 2.07098 R30 1.83148 -0.00036 -0.00140 0.00012 -0.00128 1.83020 A1 1.92162 -0.00022 -0.01039 0.00947 -0.00170 1.91991 A2 1.94131 0.00055 0.00640 0.00138 0.00809 1.94940 A3 1.88839 0.00000 0.00558 -0.00535 0.00043 1.88882 A4 1.94636 0.00006 0.00386 -0.00174 0.00249 1.94885 A5 1.87365 0.00019 0.00707 0.00001 0.00722 1.88087 A6 1.89004 -0.00060 -0.01253 -0.00424 -0.01692 1.87311 A7 1.93587 -0.00005 -0.00954 0.01338 0.00311 1.93898 A8 1.87985 -0.00085 -0.01336 0.00475 -0.00850 1.87135 A9 1.89206 -0.00011 0.00201 -0.00965 -0.00731 1.88474 A10 1.93560 0.00055 0.00200 0.00559 0.00747 1.94307 A11 1.89810 -0.00005 0.00168 -0.00568 -0.00384 1.89426 A12 1.92197 0.00049 0.01778 -0.00876 0.00886 1.93083 A13 1.93072 0.00006 -0.01260 0.00371 -0.00960 1.92112 A14 1.89401 -0.00021 0.00157 0.00133 0.00322 1.89723 A15 1.93065 -0.00014 -0.00348 0.00202 -0.00157 1.92908 A16 1.87512 -0.00039 0.00518 -0.00769 -0.00230 1.87282 A17 1.90936 -0.00005 0.00035 -0.00415 -0.00379 1.90557 A18 1.92318 0.00074 0.00955 0.00463 0.01407 1.93725 A19 2.15063 -0.00224 -0.02015 -0.00075 -0.02099 2.12964 A20 2.05526 0.00105 0.01124 -0.00060 0.01055 2.06581 A21 2.07388 0.00120 0.01017 0.00168 0.01176 2.08564 A22 1.94980 0.00027 -0.00194 0.01277 0.01026 1.96006 A23 1.84297 -0.00086 -0.00759 -0.00271 -0.01008 1.83290 A24 1.90291 -0.00003 -0.00321 -0.00249 -0.00555 1.89736 A25 1.94608 0.00036 0.00720 -0.00290 0.00440 1.95047 A26 1.90298 -0.00029 -0.00768 0.00017 -0.00735 1.89563 A27 1.91814 0.00055 0.01364 -0.00512 0.00840 1.92655 A28 1.87766 0.00076 0.00825 0.00094 0.00919 1.88684 A29 2.03483 0.00003 -0.00160 -0.00217 -0.00430 2.03053 A30 1.86098 0.00050 0.00585 -0.00065 0.00519 1.86618 A31 2.02093 -0.00165 -0.01287 -0.00036 -0.01328 2.00765 A32 2.14329 0.00015 0.00130 0.00015 0.00141 2.14470 A33 2.11881 0.00150 0.01186 0.00018 0.01199 2.13080 A34 1.93220 0.00002 0.00409 0.00350 0.00718 1.93937 A35 1.99142 0.00003 -0.00313 0.00527 0.00222 1.99364 A36 1.88383 0.00024 0.00197 0.00002 0.00209 1.88592 A37 1.97811 -0.00002 0.00448 -0.00303 0.00160 1.97972 A38 1.81660 -0.00023 -0.00329 -0.00523 -0.00845 1.80815 A39 1.84842 -0.00005 -0.00472 -0.00172 -0.00653 1.84189 A40 1.89022 0.00055 0.00872 -0.00213 0.00660 1.89681 A41 1.88537 0.00069 -0.00135 0.01196 0.01057 1.89594 A42 1.91445 -0.00110 -0.00810 -0.00920 -0.01735 1.89710 A43 1.99196 -0.00017 0.00095 -0.00262 -0.00174 1.99022 A44 1.87674 -0.00020 -0.00488 0.00005 -0.00486 1.87188 A45 1.89078 0.00029 0.00761 0.00250 0.01005 1.90083 A46 1.90106 0.00050 0.00561 -0.00227 0.00327 1.90433 A47 1.87459 -0.00078 -0.00747 0.00286 -0.00461 1.86998 A48 1.89138 -0.00052 -0.00607 -0.00328 -0.00938 1.88200 A49 1.93935 -0.00027 -0.00004 -0.00206 -0.00210 1.93725 A50 1.93757 0.00050 0.00511 -0.00115 0.00384 1.94141 A51 1.94395 0.00112 0.01037 0.00563 0.01598 1.95993 A52 1.87694 -0.00007 -0.00207 -0.00227 -0.00447 1.87247 A53 1.87419 0.00084 0.00947 0.00043 0.00990 1.88409 D1 0.91450 -0.00013 0.04512 -0.04866 -0.00372 0.91077 D2 -1.20662 -0.00024 0.05759 -0.06675 -0.00932 -1.21595 D3 2.99730 -0.00028 0.04272 -0.05367 -0.01114 2.98615 D4 3.08110 0.00018 0.04719 -0.04313 0.00400 3.08510 D5 0.95998 0.00007 0.05966 -0.06123 -0.00159 0.95838 D6 -1.11929 0.00002 0.04480 -0.04814 -0.00342 -1.12270 D7 -1.12823 -0.00024 0.03910 -0.05084 -0.01170 -1.13993 D8 3.03383 -0.00035 0.05157 -0.06894 -0.01730 3.01654 D9 0.95457 -0.00039 0.03671 -0.05586 -0.01912 0.93545 D10 -0.96221 -0.00014 -0.04749 0.01786 -0.02946 -0.99167 D11 -3.01517 0.00043 -0.04747 0.02427 -0.02309 -3.03826 D12 1.15631 -0.00026 -0.05811 0.01646 -0.04160 1.11470 D13 -3.12589 -0.00073 -0.05099 0.01049 -0.04042 3.11687 D14 1.10434 -0.00016 -0.05096 0.01689 -0.03406 1.07028 D15 -1.00737 -0.00085 -0.06160 0.00909 -0.05257 -1.05994 D16 1.08967 -0.00015 -0.04232 0.01663 -0.02570 1.06396 D17 -0.96329 0.00042 -0.04229 0.02303 -0.01933 -0.98263 D18 -3.07500 -0.00027 -0.05293 0.01523 -0.03784 -3.11284 D19 1.59530 0.00040 0.02972 0.01810 0.04803 1.64333 D20 -1.45638 0.00021 0.01412 0.01362 0.02796 -1.42843 D21 -2.53537 0.00055 0.02369 0.03012 0.05359 -2.48178 D22 0.69614 0.00037 0.00809 0.02564 0.03351 0.72964 D23 -0.47757 0.00045 0.02686 0.02649 0.05335 -0.42422 D24 2.75393 0.00027 0.01126 0.02201 0.03327 2.78721 D25 -0.87772 0.00019 -0.01316 0.05078 0.03781 -0.83990 D26 1.24083 0.00023 -0.01034 0.05280 0.04254 1.28337 D27 -2.98215 0.00039 -0.00007 0.04411 0.04422 -2.93793 D28 1.21036 -0.00054 -0.03513 0.06921 0.03410 1.24446 D29 -2.95428 -0.00050 -0.03232 0.07123 0.03882 -2.91546 D30 -0.89407 -0.00033 -0.02205 0.06254 0.04051 -0.85357 D31 -2.95689 0.00039 -0.01091 0.05814 0.04733 -2.90956 D32 -0.83834 0.00043 -0.00810 0.06016 0.05205 -0.78629 D33 1.22186 0.00059 0.00217 0.05147 0.05374 1.27560 D34 -3.06599 0.00076 0.04265 0.06852 0.11090 -2.95509 D35 1.09591 0.00102 0.06205 0.04557 0.10804 1.20395 D36 -1.00592 0.00040 0.04736 0.05482 0.10203 -0.90389 D37 1.03039 0.00019 0.01698 0.01021 0.02686 1.05725 D38 3.09489 -0.00027 0.01495 0.00931 0.02406 3.11895 D39 -1.10066 0.00037 0.02952 0.00804 0.03746 -1.06320 D40 3.07932 -0.00058 -0.03751 -0.02982 -0.06759 3.01173 D41 0.99123 -0.00031 -0.02631 -0.03063 -0.05665 0.93459 D42 -1.08755 -0.00043 -0.03499 -0.02365 -0.05866 -1.14622 D43 -2.97627 -0.00272 -0.13910 -0.03849 -0.17754 3.12938 D44 0.14675 -0.00267 -0.12695 -0.04026 -0.16727 -0.02052 D45 0.07451 -0.00254 -0.12330 -0.03408 -0.15732 -0.08281 D46 -3.08566 -0.00249 -0.11116 -0.03585 -0.14706 3.05047 D47 0.87494 -0.00025 -0.01512 -0.02381 -0.03890 0.83603 D48 -1.38133 -0.00027 -0.02228 -0.02720 -0.04951 -1.43084 D49 2.85265 -0.00038 -0.01584 -0.02821 -0.04408 2.80857 D50 -1.18278 0.00042 -0.00905 -0.02687 -0.03586 -1.21864 D51 2.84414 0.00040 -0.01621 -0.03026 -0.04647 2.79767 D52 0.79494 0.00029 -0.00977 -0.03127 -0.04104 0.75389 D53 2.97933 -0.00031 -0.02562 -0.01869 -0.04427 2.93506 D54 0.72306 -0.00032 -0.03279 -0.02208 -0.05488 0.66819 D55 -1.32614 -0.00044 -0.02634 -0.02309 -0.04945 -1.37559 D56 -3.13829 0.00058 0.04744 0.04055 0.08821 -3.05008 D57 -1.01733 0.00057 0.04442 0.05272 0.09677 -0.92056 D58 1.09492 0.00081 0.04845 0.04755 0.09614 1.19106 D59 -0.97713 0.00016 0.01269 -0.00599 0.00674 -0.97039 D60 1.28623 0.00021 0.01568 0.00176 0.01755 1.30378 D61 -2.99714 -0.00000 0.01028 -0.00480 0.00561 -2.99152 D62 2.07518 0.00033 0.00173 0.00094 0.00272 2.07790 D63 -2.16726 -0.00012 -0.00942 0.00275 -0.00666 -2.17392 D64 -0.02873 -0.00043 -0.00756 -0.00908 -0.01660 -0.04533 D65 -1.04812 0.00029 -0.01000 0.00269 -0.00734 -1.05546 D66 0.99262 -0.00015 -0.02116 0.00449 -0.01671 0.97591 D67 3.13115 -0.00046 -0.01930 -0.00733 -0.02666 3.10449 D68 -2.98480 0.00026 0.05363 -0.00256 0.05091 -2.93389 D69 -0.89031 0.00012 0.05202 -0.00413 0.04777 -0.84254 D70 1.16825 -0.00044 0.04571 -0.01011 0.03548 1.20373 D71 1.06538 0.00022 0.04662 -0.00949 0.03723 1.10261 D72 -3.12331 0.00008 0.04501 -0.01106 0.03409 -3.08922 D73 -1.06475 -0.00048 0.03869 -0.01704 0.02180 -1.04295 D74 -0.91533 0.00054 0.05110 -0.00068 0.05040 -0.86493 D75 1.17916 0.00040 0.04949 -0.00225 0.04726 1.22642 D76 -3.04546 -0.00016 0.04318 -0.00824 0.03497 -3.01049 D77 -3.02948 -0.00029 -0.01095 -0.00322 -0.01419 -3.04367 D78 1.18885 0.00053 -0.00197 -0.00033 -0.00222 1.18663 D79 -0.90222 -0.00046 -0.00948 -0.00045 -0.01000 -0.91222 Item Value Threshold Converged? Maximum Force 0.003142 0.002500 NO RMS Force 0.000789 0.001667 YES Maximum Displacement 0.407545 0.010000 NO RMS Displacement 0.101099 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537788 0.000000 3 C 1.532354 2.514961 0.000000 4 N 1.450716 2.473568 2.468555 0.000000 5 C 2.538340 1.540494 2.906349 3.828855 0.000000 6 O 2.391409 1.431882 2.958879 2.794208 2.455214 7 O 2.421993 2.871199 1.422051 3.706077 2.449807 8 O 2.377756 3.726983 1.391994 2.858542 4.158209 9 C 2.466789 3.341348 3.675279 1.369065 4.703700 10 C 2.923984 2.563095 2.417788 4.274780 1.545656 11 O 2.980379 2.349604 3.575323 4.284025 1.419316 12 C 3.816610 4.623417 4.822248 2.442382 6.079591 13 O 2.810306 3.543543 4.155106 2.278895 4.700811 14 C 3.845689 3.323187 3.123207 4.948348 2.585253 15 O 4.820890 4.593836 3.740557 5.925973 3.777427 16 H 1.091730 2.146299 2.135622 2.059016 2.796169 17 H 2.147230 1.097154 3.448910 2.740227 2.156688 18 H 2.180811 2.797043 1.104781 2.748168 3.287910 19 H 2.126025 2.952824 2.676508 1.010945 4.312677 20 H 3.478094 2.165650 3.850157 4.619800 1.106177 21 H 3.233715 1.963038 3.864598 3.627869 2.687073 22 H 3.214979 4.412581 1.915163 3.769041 4.616310 23 H 3.815817 3.470092 3.287215 5.228750 2.156132 24 H 3.802153 3.210889 4.130060 5.169199 1.958315 25 H 4.438603 4.949489 5.608916 3.144392 6.440425 26 H 4.459553 5.450806 5.364491 3.177232 6.827257 27 H 4.011507 4.817395 4.763752 2.561504 6.293588 28 H 4.503249 3.626292 4.056802 5.597315 2.719572 29 H 3.578080 3.132171 2.881798 4.418621 2.924290 30 H 5.485021 5.203522 4.392730 6.461513 4.508717 6 7 8 9 10 6 O 0.000000 7 O 3.525156 0.000000 8 O 4.227427 2.266604 0.000000 9 C 3.837582 4.805521 3.809706 0.000000 10 C 3.100407 1.423678 3.588093 5.377050 0.000000 11 O 3.622490 2.995672 4.541228 4.837158 2.455527 12 C 4.773834 6.095851 4.796661 1.524662 6.700773 13 O 4.390262 5.026045 4.281313 1.224327 5.540797 14 C 3.176258 2.472308 4.324628 6.201657 1.532940 15 O 4.505239 2.879433 4.633421 7.210758 2.378251 16 H 3.326331 2.656280 2.577350 2.546918 3.270464 17 H 2.088296 3.815937 4.504975 3.167052 3.486002 18 H 2.669465 2.067641 2.064034 4.096179 2.694992 19 H 2.777276 4.032514 3.057230 2.063821 4.581226 20 H 2.622507 3.376985 5.169628 5.475349 2.168879 21 H 0.969625 4.243359 5.167865 4.511931 3.540498 22 H 4.808907 2.368104 0.971157 4.768526 3.733074 23 H 4.133336 1.992392 4.251314 6.243113 1.098713 24 H 4.373669 3.242202 5.042688 5.760496 2.570972 25 H 5.039325 6.819864 5.749617 2.142625 7.255010 26 H 5.740597 6.617467 5.072385 2.142432 7.374285 27 H 4.677905 6.133211 4.737300 2.209523 6.751986 28 H 3.394128 3.390219 5.331658 6.781453 2.146121 29 H 2.584231 2.759612 4.103488 5.732783 2.180560 30 H 4.868457 3.727990 5.270425 7.789630 3.224732 11 12 13 14 15 11 O 0.000000 12 C 6.325964 0.000000 13 O 4.475106 2.409711 0.000000 14 C 3.802061 7.341809 6.590509 0.000000 15 O 4.779418 8.330017 7.613130 1.421767 0.000000 16 H 2.684259 4.036073 2.423670 4.486302 5.365071 17 H 2.457724 4.438779 3.114949 4.319432 5.619710 18 H 4.273255 5.018194 4.800428 2.816226 3.437578 19 H 5.007620 2.563139 3.168913 4.956434 5.886166 20 H 2.081283 6.768885 5.492700 2.672456 3.950928 21 H 3.835540 5.394369 4.961309 3.474702 4.870947 22 H 5.059116 5.690591 5.247850 4.296441 4.300864 23 H 2.576802 7.630779 6.258812 2.111659 2.479102 24 H 0.969221 7.260215 5.369834 3.891445 4.676462 25 H 6.655835 1.095187 2.732566 7.873602 8.971173 26 H 6.930619 1.093768 2.706212 8.113899 9.012214 27 H 6.756442 1.094592 3.319113 7.185188 8.115470 28 H 3.927269 7.929355 7.102233 1.104222 2.092360 29 H 4.272309 6.713440 6.302006 1.095917 2.098746 30 H 5.619138 8.804410 8.292461 1.951452 0.968499 16 17 18 19 20 16 H 0.000000 17 H 2.408184 0.000000 18 H 3.062231 3.816434 0.000000 19 H 2.950631 3.370611 2.551978 0.000000 20 H 3.826980 2.565455 4.012276 4.999405 0.000000 21 H 4.055922 2.286154 3.571646 3.630088 2.453224 22 H 3.433746 5.284875 2.329108 3.839169 5.581326 23 H 3.924749 4.250577 3.677612 5.612287 2.603748 24 H 3.474900 3.395982 4.819903 5.862395 2.384461 25 H 4.649214 4.557119 5.772367 3.283238 7.004284 26 H 4.484159 5.267527 5.670893 3.373454 7.602075 27 H 4.467866 4.826362 4.732260 2.238270 6.943514 28 H 5.116378 4.466040 3.765339 5.632861 2.345841 29 H 4.428038 4.165993 2.235140 4.236881 3.048039 30 H 6.137419 6.236568 3.878542 6.287357 4.544889 21 22 23 24 25 21 H 0.000000 22 H 5.728756 0.000000 23 H 4.467607 4.268134 0.000000 24 H 4.529509 5.419612 2.269136 0.000000 25 H 5.491426 6.663728 8.186913 7.616027 0.000000 26 H 6.406213 5.938220 8.243625 7.831956 1.762450 27 H 5.334945 5.539987 7.748996 7.676578 1.781729 28 H 3.378394 5.370537 2.482465 3.928284 8.339395 29 H 2.980851 4.147315 3.040181 4.575468 7.240427 30 H 5.165396 4.894513 3.403044 5.548319 9.428915 26 27 28 29 30 26 H 0.000000 27 H 1.782799 0.000000 28 H 8.769465 7.810481 0.000000 29 H 7.534239 6.432824 1.771851 0.000000 30 H 9.526750 8.487188 2.385927 2.301345 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713978 0.053220 -0.226650 2 6 0 0.069937 -1.152435 0.477905 3 6 0 -0.285842 1.212029 -0.301682 4 7 0 1.950286 0.453572 0.418204 5 6 0 -1.280773 -1.515434 -0.167800 6 8 0 -0.089534 -0.801994 1.857053 7 8 0 -1.470226 0.792395 -0.967543 8 8 0 0.274338 2.236534 -1.059466 9 6 0 3.170056 -0.002798 -0.003967 10 6 0 -2.187728 -0.279458 -0.364897 11 8 0 -0.945062 -2.124234 -1.405184 12 6 0 4.364846 0.532851 0.777155 13 8 0 3.300215 -0.789635 -0.932903 14 6 0 -2.965404 0.136490 0.888942 15 8 0 -3.941480 1.086283 0.480789 16 1 0 0.960799 -0.240496 -1.248748 17 1 0 0.748096 -2.008438 0.372515 18 1 0 -0.545412 1.566006 0.712154 19 1 0 1.895346 1.039918 1.239904 20 1 0 -1.804601 -2.236899 0.486967 21 1 0 -0.333755 -1.603317 2.345325 22 1 0 -0.419740 2.902969 -1.190865 23 1 0 -2.950713 -0.532900 -1.113757 24 1 0 -1.761917 -2.300218 -1.896271 25 1 0 4.887646 -0.311303 1.239234 26 1 0 5.061207 1.000823 0.075435 27 1 0 4.100717 1.255607 1.555609 28 1 0 -3.438923 -0.768384 1.308811 29 1 0 -2.290991 0.536249 1.654707 30 1 0 -4.380181 1.423778 1.275541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0241741 0.3666985 0.3381554 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1148.4905847240 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.928906607 A.U. after 13 cycles Convg = 0.3157D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001744782 RMS 0.000463178 Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.05D-01 RLast= 5.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00237 0.00486 0.00532 0.00843 0.01194 Eigenvalues --- 0.01312 0.01356 0.01391 0.01487 0.01619 Eigenvalues --- 0.02107 0.02261 0.02510 0.02907 0.03224 Eigenvalues --- 0.04239 0.04445 0.04660 0.04936 0.05242 Eigenvalues --- 0.05373 0.05600 0.05974 0.05983 0.06099 Eigenvalues --- 0.06673 0.06868 0.07116 0.07304 0.07417 Eigenvalues --- 0.08103 0.09053 0.10359 0.10954 0.11593 Eigenvalues --- 0.13571 0.14683 0.15851 0.15979 0.16000 Eigenvalues --- 0.16000 0.16002 0.16023 0.16099 0.16194 Eigenvalues --- 0.16738 0.17119 0.18634 0.19544 0.20382 Eigenvalues --- 0.21907 0.22208 0.24975 0.25044 0.25525 Eigenvalues --- 0.26280 0.26950 0.27294 0.27723 0.34136 Eigenvalues --- 0.34298 0.34385 0.34417 0.34479 0.34526 Eigenvalues --- 0.34589 0.34647 0.34734 0.34970 0.37858 Eigenvalues --- 0.38068 0.39023 0.41168 0.41327 0.41638 Eigenvalues --- 0.42295 0.45455 0.51226 0.51267 0.51408 Eigenvalues --- 0.51465 0.62884 0.67604 0.971291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.60615 0.85476 -0.68155 0.20875 0.01189 Cosine: 0.846 > 0.500 Length: 0.780 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03010247 RMS(Int)= 0.00030304 Iteration 2 RMS(Cart)= 0.00044673 RMS(Int)= 0.00002645 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002645 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90600 0.00041 -0.00322 0.00475 0.00149 2.90749 R2 2.89573 -0.00048 -0.00127 0.00219 0.00089 2.89662 R3 2.74146 -0.00076 -0.00118 0.00089 -0.00029 2.74117 R4 2.06307 0.00018 0.00082 -0.00085 -0.00004 2.06303 R5 2.91111 -0.00071 -0.00159 -0.00087 -0.00244 2.90868 R6 2.70587 0.00006 -0.00144 0.00161 0.00017 2.70604 R7 2.07332 -0.00007 -0.00041 0.00026 -0.00015 2.07317 R8 2.68729 0.00051 0.00081 0.00151 0.00230 2.68958 R9 2.63049 0.00072 -0.00132 0.00245 0.00113 2.63162 R10 2.08773 -0.00015 0.00020 -0.00061 -0.00042 2.08732 R11 2.58716 -0.00093 -0.00071 -0.00041 -0.00111 2.58604 R12 1.91041 -0.00174 -0.00075 -0.00144 -0.00219 1.90822 R13 2.92087 -0.00084 -0.00154 -0.00103 -0.00254 2.91833 R14 2.68212 0.00086 0.00048 -0.00006 0.00042 2.68254 R15 2.09037 -0.00038 -0.00039 -0.00008 -0.00047 2.08991 R16 1.83233 -0.00015 0.00044 -0.00066 -0.00022 1.83211 R17 2.69036 0.00090 0.00158 -0.00011 0.00151 2.69188 R18 1.83522 0.00024 -0.00010 0.00050 0.00040 1.83562 R19 2.88119 -0.00084 -0.00097 0.00036 -0.00060 2.88059 R20 2.31364 0.00032 -0.00064 0.00031 -0.00032 2.31332 R21 2.89684 0.00016 -0.00049 0.00124 0.00076 2.89759 R22 2.07627 0.00003 -0.00036 0.00059 0.00023 2.07649 R23 1.83156 0.00027 0.00031 -0.00002 0.00029 1.83185 R24 2.06960 -0.00019 -0.00005 -0.00016 -0.00021 2.06939 R25 2.06692 0.00015 -0.00012 0.00036 0.00024 2.06716 R26 2.06848 -0.00007 -0.00011 -0.00024 -0.00035 2.06813 R27 2.68675 -0.00061 -0.00124 0.00014 -0.00110 2.68565 R28 2.08668 -0.00040 0.00030 -0.00105 -0.00074 2.08593 R29 2.07098 0.00066 0.00057 0.00032 0.00089 2.07187 R30 1.83020 0.00029 0.00025 0.00010 0.00035 1.83055 A1 1.91991 -0.00010 -0.00515 0.00508 -0.00011 1.91981 A2 1.94940 0.00034 -0.00197 0.00368 0.00177 1.95117 A3 1.88882 -0.00018 0.00284 -0.00393 -0.00108 1.88775 A4 1.94885 -0.00042 0.00045 -0.00094 -0.00044 1.94841 A5 1.88087 0.00024 0.00166 -0.00204 -0.00034 1.88053 A6 1.87311 0.00014 0.00253 -0.00241 0.00008 1.87320 A7 1.93898 0.00067 -0.00476 0.00108 -0.00371 1.93527 A8 1.87135 0.00028 -0.00150 0.00170 0.00021 1.87156 A9 1.88474 -0.00018 0.00456 -0.00305 0.00151 1.88626 A10 1.94307 -0.00115 -0.00230 -0.00330 -0.00552 1.93755 A11 1.89426 -0.00029 0.00222 -0.00183 0.00043 1.89469 A12 1.93083 0.00072 0.00179 0.00551 0.00730 1.93813 A13 1.92112 0.00005 -0.00136 0.00311 0.00169 1.92280 A14 1.89723 0.00038 0.00107 0.00031 0.00142 1.89865 A15 1.92908 -0.00028 -0.00152 -0.00002 -0.00153 1.92755 A16 1.87282 0.00021 0.00326 -0.00330 0.00005 1.87287 A17 1.90557 -0.00011 0.00238 -0.00380 -0.00144 1.90414 A18 1.93725 -0.00023 -0.00379 0.00369 -0.00011 1.93715 A19 2.12964 0.00116 -0.00105 0.00297 0.00187 2.13151 A20 2.06581 -0.00075 0.00101 -0.00277 -0.00181 2.06400 A21 2.08564 -0.00043 0.00031 -0.00057 -0.00032 2.08532 A22 1.96006 -0.00072 -0.00649 -0.00235 -0.00884 1.95123 A23 1.83290 0.00070 0.00210 0.00031 0.00242 1.83532 A24 1.89736 -0.00021 0.00173 -0.00277 -0.00110 1.89626 A25 1.95047 0.00000 0.00245 -0.00083 0.00158 1.95205 A26 1.89563 0.00024 -0.00067 0.00214 0.00143 1.89706 A27 1.92655 -0.00002 0.00103 0.00345 0.00451 1.93105 A28 1.88684 -0.00061 0.00007 -0.00169 -0.00162 1.88522 A29 2.03053 -0.00042 0.00124 -0.00150 -0.00027 2.03025 A30 1.86618 -0.00065 -0.00054 -0.00145 -0.00199 1.86419 A31 2.00765 0.00104 -0.00039 0.00222 0.00178 2.00943 A32 2.14470 -0.00029 0.00028 -0.00091 -0.00068 2.14402 A33 2.13080 -0.00075 0.00025 -0.00127 -0.00107 2.12973 A34 1.93937 0.00065 -0.00165 -0.00135 -0.00302 1.93635 A35 1.99364 -0.00123 -0.00193 -0.00286 -0.00485 1.98879 A36 1.88592 0.00004 -0.00012 0.00353 0.00340 1.88932 A37 1.97972 0.00006 0.00188 -0.00439 -0.00252 1.97719 A38 1.80815 -0.00014 0.00333 -0.00010 0.00323 1.81138 A39 1.84189 0.00073 -0.00098 0.00649 0.00553 1.84742 A40 1.89681 -0.00008 0.00123 -0.00137 -0.00014 1.89667 A41 1.89594 0.00058 -0.00345 0.00817 0.00471 1.90065 A42 1.89710 -0.00019 0.00218 -0.00540 -0.00323 1.89387 A43 1.99022 -0.00034 0.00091 -0.00281 -0.00191 1.98831 A44 1.87188 0.00001 -0.00028 0.00044 0.00016 1.87203 A45 1.90083 0.00004 -0.00036 0.00211 0.00174 1.90257 A46 1.90433 -0.00007 0.00095 -0.00230 -0.00136 1.90298 A47 1.86998 0.00059 -0.00092 0.00274 0.00183 1.87181 A48 1.88200 0.00031 0.00251 -0.00096 0.00158 1.88357 A49 1.93725 -0.00002 0.00083 -0.00181 -0.00098 1.93627 A50 1.94141 -0.00013 0.00109 -0.00009 0.00105 1.94247 A51 1.95993 -0.00065 -0.00417 0.00195 -0.00222 1.95771 A52 1.87247 -0.00007 0.00081 -0.00196 -0.00112 1.87135 A53 1.88409 -0.00043 0.00022 -0.00115 -0.00093 1.88316 D1 0.91077 0.00021 0.02256 -0.01250 0.01006 0.92083 D2 -1.21595 0.00103 0.02910 -0.01019 0.01892 -1.19702 D3 2.98615 0.00013 0.02533 -0.01599 0.00935 2.99551 D4 3.08510 -0.00017 0.01804 -0.00735 0.01068 3.09578 D5 0.95838 0.00066 0.02458 -0.00504 0.01955 0.97793 D6 -1.12270 -0.00025 0.02082 -0.01084 0.00998 -1.11273 D7 -1.13993 0.00008 0.02175 -0.01061 0.01115 -1.12878 D8 3.01654 0.00091 0.02829 -0.00830 0.02001 3.03655 D9 0.93545 0.00001 0.02453 -0.01410 0.01044 0.94589 D10 -0.99167 0.00048 -0.00729 0.01701 0.00976 -0.98191 D11 -3.03826 -0.00002 -0.01119 0.01904 0.00790 -3.03036 D12 1.11470 0.00019 -0.00625 0.01428 0.00807 1.12278 D13 3.11687 0.00042 -0.00135 0.00920 0.00786 3.12473 D14 1.07028 -0.00008 -0.00525 0.01124 0.00600 1.07628 D15 -1.05994 0.00014 -0.00031 0.00647 0.00618 -1.05376 D16 1.06396 0.00035 -0.00570 0.01393 0.00821 1.07218 D17 -0.98263 -0.00015 -0.00960 0.01596 0.00636 -0.97627 D18 -3.11284 0.00006 -0.00466 0.01120 0.00653 -3.10631 D19 1.64333 0.00037 -0.00123 0.01804 0.01686 1.66019 D20 -1.42843 0.00058 -0.00303 0.02415 0.02117 -1.40726 D21 -2.48178 0.00017 -0.00898 0.02672 0.01771 -2.46407 D22 0.72964 0.00038 -0.01077 0.03282 0.02202 0.75167 D23 -0.42422 0.00031 -0.00510 0.02222 0.01711 -0.40711 D24 2.78721 0.00052 -0.00689 0.02833 0.02142 2.80862 D25 -0.83990 -0.00028 -0.02436 -0.00230 -0.02663 -0.86654 D26 1.28337 -0.00023 -0.02372 -0.00446 -0.02815 1.25522 D27 -2.93793 0.00002 -0.02053 -0.00163 -0.02216 -2.96009 D28 1.24446 -0.00024 -0.03082 -0.00162 -0.03243 1.21203 D29 -2.91546 -0.00019 -0.03019 -0.00378 -0.03395 -2.94941 D30 -0.85357 0.00005 -0.02699 -0.00095 -0.02796 -0.88153 D31 -2.90956 -0.00027 -0.02852 0.00193 -0.02656 -2.93612 D32 -0.78629 -0.00022 -0.02788 -0.00022 -0.02808 -0.81437 D33 1.27560 0.00002 -0.02469 0.00260 -0.02209 1.25351 D34 -2.95509 0.00035 -0.01764 0.04327 0.02559 -2.92950 D35 1.20395 0.00004 -0.00950 0.04283 0.03333 1.23727 D36 -0.90389 0.00069 -0.01211 0.04361 0.03155 -0.87234 D37 1.05725 -0.00065 -0.00526 -0.00572 -0.01098 1.04627 D38 3.11895 -0.00005 -0.00276 -0.00556 -0.00832 3.11063 D39 -1.06320 -0.00026 -0.00405 -0.00522 -0.00923 -1.07243 D40 3.01173 -0.00000 0.00759 -0.02316 -0.01560 2.99613 D41 0.93459 -0.00039 0.00676 -0.02518 -0.01840 0.91618 D42 -1.14622 -0.00025 0.00400 -0.02064 -0.01663 -1.16285 D43 3.12938 0.00022 -0.00363 -0.00902 -0.01262 3.11676 D44 -0.02052 0.00053 0.00046 -0.00425 -0.00382 -0.02434 D45 -0.08281 -0.00000 -0.00179 -0.01528 -0.01704 -0.09986 D46 3.05047 0.00031 0.00229 -0.01051 -0.00824 3.04223 D47 0.83603 0.00036 0.01122 0.01554 0.02678 0.86281 D48 -1.43084 0.00076 0.01178 0.02545 0.03723 -1.39360 D49 2.80857 0.00055 0.01425 0.01669 0.03095 2.83952 D50 -1.21864 -0.00005 0.01123 0.01728 0.02852 -1.19012 D51 2.79767 0.00035 0.01178 0.02720 0.03898 2.83665 D52 0.75389 0.00014 0.01425 0.01843 0.03269 0.78659 D53 2.93506 -0.00019 0.00878 0.01203 0.02084 2.95590 D54 0.66819 0.00021 0.00934 0.02194 0.03129 0.69948 D55 -1.37559 0.00000 0.01181 0.01318 0.02501 -1.35058 D56 -3.05008 0.00066 -0.00862 0.04600 0.03740 -3.01268 D57 -0.92056 0.00024 -0.01376 0.04286 0.02909 -0.89147 D58 1.19106 0.00053 -0.01228 0.04740 0.03512 1.22618 D59 -0.97039 -0.00006 0.00268 -0.01148 -0.00878 -0.97917 D60 1.30378 -0.00114 0.00012 -0.02052 -0.02037 1.28341 D61 -2.99152 -0.00033 0.00179 -0.01491 -0.01311 -3.00463 D62 2.07790 0.00019 0.00043 0.00506 0.00551 2.08341 D63 -2.17392 0.00041 -0.00063 0.00710 0.00649 -2.16743 D64 -0.04533 -0.00005 0.00283 -0.00174 0.00110 -0.04423 D65 -1.05546 -0.00013 -0.00353 0.00033 -0.00321 -1.05867 D66 0.97591 0.00010 -0.00458 0.00237 -0.00223 0.97368 D67 3.10449 -0.00036 -0.00112 -0.00647 -0.00762 3.09688 D68 -2.93389 -0.00038 -0.00034 -0.03801 -0.03833 -2.97223 D69 -0.84254 -0.00004 0.00190 -0.03713 -0.03523 -0.87777 D70 1.20373 0.00005 0.00490 -0.04109 -0.03619 1.16754 D71 1.10261 -0.00024 0.00207 -0.02940 -0.02734 1.07527 D72 -3.08922 0.00009 0.00432 -0.02853 -0.02424 -3.11346 D73 -1.04295 0.00018 0.00732 -0.03249 -0.02520 -1.06815 D74 -0.86493 -0.00054 -0.00227 -0.03097 -0.03322 -0.89815 D75 1.22642 -0.00020 -0.00002 -0.03009 -0.03011 1.19631 D76 -3.01049 -0.00011 0.00298 -0.03405 -0.03107 -3.04156 D77 -3.04367 0.00021 0.00195 -0.00211 -0.00016 -3.04383 D78 1.18663 -0.00045 -0.00119 -0.00254 -0.00375 1.18289 D79 -0.91222 0.00018 -0.00023 -0.00130 -0.00152 -0.91374 Item Value Threshold Converged? Maximum Force 0.001745 0.002500 YES RMS Force 0.000463 0.001667 YES Maximum Displacement 0.116573 0.010000 NO RMS Displacement 0.030157 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538577 0.000000 3 C 1.532827 2.515902 0.000000 4 N 1.450563 2.475588 2.468460 0.000000 5 C 2.534695 1.539205 2.907798 3.827113 0.000000 6 O 2.392317 1.431974 2.948190 2.807648 2.449579 7 O 2.424792 2.868876 1.423267 3.708175 2.446794 8 O 2.379830 3.728874 1.392592 2.863489 4.154606 9 C 2.467417 3.352547 3.670560 1.368476 4.705624 10 C 2.921410 2.553297 2.419297 4.270840 1.544314 11 O 2.960870 2.350905 3.554988 4.266742 1.419540 12 C 3.817328 4.636997 4.815989 2.442995 6.085326 13 O 2.811048 3.560008 4.148346 2.277804 4.703964 14 C 3.819860 3.286082 3.110880 4.915068 2.580400 15 O 4.781564 4.553173 3.700552 5.870800 3.778240 16 H 1.091711 2.146175 2.135770 2.058930 2.785793 17 H 2.148992 1.097073 3.451095 2.739291 2.155818 18 H 2.179949 2.800329 1.104560 2.743877 3.299702 19 H 2.123858 2.944080 2.681166 1.009785 4.306670 20 H 3.476693 2.163521 3.858804 4.621644 1.105931 21 H 3.231748 1.961946 3.861166 3.628231 2.694947 22 H 3.215147 4.411293 1.914493 3.776286 4.607774 23 H 3.822898 3.468533 3.291519 5.233662 2.157586 24 H 3.770822 3.209886 4.089596 5.141662 1.958529 25 H 4.447449 4.975694 5.612130 3.149626 6.459776 26 H 4.452951 5.458789 5.346052 3.173553 6.824152 27 H 4.010422 4.826352 4.756866 2.560916 6.297883 28 H 4.494510 3.609231 4.056667 5.583451 2.729530 29 H 3.534815 3.067345 2.873751 4.365456 2.901591 30 H 5.437901 5.153000 4.351937 6.394016 4.505920 6 7 8 9 10 6 O 0.000000 7 O 3.501191 0.000000 8 O 4.223822 2.268108 0.000000 9 C 3.866422 4.806504 3.802186 0.000000 10 C 3.064879 1.424479 3.590042 5.376061 0.000000 11 O 3.624205 2.978025 4.508148 4.823536 2.455889 12 C 4.810320 6.094519 4.786524 1.524343 6.699260 13 O 4.423371 5.027017 4.265500 1.224156 5.543042 14 C 3.097214 2.471259 4.320284 6.172225 1.533340 15 O 4.411387 2.864382 4.600873 7.161856 2.379721 16 H 3.327549 2.662625 2.576494 2.545241 3.271005 17 H 2.093441 3.819457 4.508644 3.180676 3.481094 18 H 2.658499 2.067491 2.064308 4.088873 2.698978 19 H 2.776149 4.034949 3.076524 2.062154 4.572742 20 H 2.625570 3.377142 5.173057 5.479740 2.168592 21 H 0.969509 4.232627 5.167603 4.527008 3.521987 22 H 4.801399 2.359997 0.971369 4.762837 3.729487 23 H 4.100079 1.995618 4.256348 6.253563 1.098834 24 H 4.372536 3.198754 4.982382 5.736876 2.560208 25 H 5.094494 6.828580 5.745468 2.145734 7.265497 26 H 5.769424 6.604812 5.046796 2.139864 7.363591 27 H 4.708115 6.129462 4.730418 2.207774 6.746943 28 H 3.341159 3.390732 5.334359 6.773063 2.147363 29 H 2.471744 2.767891 4.110029 5.679776 2.180562 30 H 4.760372 3.716236 5.238864 7.727133 3.225696 11 12 13 14 15 11 O 0.000000 12 C 6.315622 0.000000 13 O 4.463177 2.408576 0.000000 14 C 3.805905 7.309548 6.568529 0.000000 15 O 4.795384 8.269588 7.579382 1.421184 0.000000 16 H 2.652839 4.033893 2.419394 4.469346 5.343922 17 H 2.471490 4.453534 3.140829 4.283370 5.585757 18 H 4.265383 5.008840 4.793589 2.801669 3.377978 19 H 4.988125 2.564615 3.166581 4.914589 5.816211 20 H 2.084470 6.780612 5.495819 2.677875 3.964892 21 H 3.854333 5.416255 4.984624 3.415624 4.801752 22 H 5.018409 5.684337 5.230997 4.298060 4.270349 23 H 2.592861 7.638816 6.275240 2.116336 2.501174 24 H 0.969373 7.239979 5.347824 3.902312 4.701409 25 H 6.661386 1.095073 2.736508 7.852800 8.924219 26 H 6.909437 1.093893 2.701277 8.074595 8.943356 27 H 6.744496 1.094406 3.317002 7.147640 8.042822 28 H 3.949715 7.920523 7.100982 1.103828 2.092282 29 H 4.252189 6.659293 6.254003 1.096387 2.097077 30 H 5.632053 8.727831 8.246585 1.950446 0.968686 16 17 18 19 20 16 H 0.000000 17 H 2.413050 0.000000 18 H 3.061348 3.817439 0.000000 19 H 2.951065 3.354819 2.549794 0.000000 20 H 3.814705 2.554631 4.036339 4.997987 0.000000 21 H 4.054331 2.281096 3.570429 3.614011 2.471116 22 H 3.428542 5.285319 2.334258 3.864001 5.581865 23 H 3.939361 4.257953 3.679026 5.610101 2.596037 24 H 3.429410 3.412666 4.796707 5.833841 2.401154 25 H 4.652366 4.583283 5.774737 3.285363 7.030260 26 H 4.475525 5.281642 5.648871 3.374141 7.605172 27 H 4.465152 4.833696 4.720876 2.240043 6.956103 28 H 5.111950 4.447781 3.767680 5.609072 2.366788 29 H 4.393468 4.094758 2.232069 4.177773 3.036290 30 H 6.109224 6.188767 3.816318 6.202644 4.556904 21 22 23 24 25 21 H 0.000000 22 H 5.727411 0.000000 23 H 4.449912 4.261566 0.000000 24 H 4.555356 5.347265 2.271639 0.000000 25 H 5.531798 6.663408 8.207201 7.616256 0.000000 26 H 6.423491 5.914914 8.243237 7.796620 1.762560 27 H 5.350189 5.539144 7.750977 7.654438 1.782592 28 H 3.341666 5.373744 2.475999 3.963133 8.344394 29 H 2.885626 4.173999 3.044957 4.565466 7.192914 30 H 5.079415 4.871778 3.421892 5.575232 9.364425 26 27 28 29 30 26 H 0.000000 27 H 1.781889 0.000000 28 H 8.753274 7.796226 0.000000 29 H 7.476173 6.377275 1.771180 0.000000 30 H 9.442860 8.397172 2.384027 2.298952 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709053 -0.038022 -0.222983 2 6 0 -0.051488 1.151153 0.498607 3 6 0 0.284934 -1.199785 -0.331859 4 7 0 -1.940748 -0.446913 0.424990 5 6 0 1.285094 1.525588 -0.166599 6 8 0 0.144849 0.763510 1.863061 7 8 0 1.471090 -0.770603 -0.991045 8 8 0 -0.282588 -2.203862 -1.112283 9 6 0 -3.164743 0.005886 0.013245 10 6 0 2.190051 0.290872 -0.370153 11 8 0 0.929017 2.128792 -1.401284 12 6 0 -4.354734 -0.552268 0.785261 13 8 0 -3.303284 0.800783 -0.907354 14 6 0 2.942624 -0.144271 0.892944 15 8 0 3.889847 -1.128597 0.500981 16 1 0 -0.964134 0.277752 -1.236419 17 1 0 -0.729972 2.010266 0.426822 18 1 0 0.546416 -1.579099 0.672034 19 1 0 -1.877942 -1.034278 1.243968 20 1 0 1.812891 2.248723 0.482700 21 1 0 0.375492 1.557082 2.370008 22 1 0 0.413816 -2.861475 -1.273908 23 1 0 2.963735 0.548928 -1.106533 24 1 0 1.735815 2.279729 -1.917016 25 1 0 -4.890303 0.276846 1.259519 26 1 0 -5.042618 -1.018293 0.073757 27 1 0 -4.082601 -1.285300 1.550985 28 1 0 3.440721 0.745739 1.315103 29 1 0 2.247600 -0.518728 1.653726 30 1 0 4.308772 -1.474604 1.302937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0201918 0.3686565 0.3410298 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1150.0736181055 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.929180919 A.U. after 15 cycles Convg = 0.5459D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000952985 RMS 0.000254271 Step number 6 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.15D-01 RLast= 1.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00496 0.00543 0.00743 0.01201 Eigenvalues --- 0.01311 0.01359 0.01391 0.01487 0.01594 Eigenvalues --- 0.02142 0.02256 0.02647 0.03001 0.03271 Eigenvalues --- 0.04331 0.04486 0.04681 0.05241 0.05305 Eigenvalues --- 0.05421 0.05650 0.05974 0.05982 0.06097 Eigenvalues --- 0.06655 0.07051 0.07204 0.07349 0.07673 Eigenvalues --- 0.08107 0.09156 0.10295 0.10974 0.11595 Eigenvalues --- 0.13581 0.14791 0.15871 0.15968 0.15994 Eigenvalues --- 0.16000 0.16011 0.16035 0.16062 0.16152 Eigenvalues --- 0.16550 0.17259 0.18703 0.19567 0.21262 Eigenvalues --- 0.21770 0.22172 0.24817 0.25060 0.25619 Eigenvalues --- 0.26271 0.27046 0.27423 0.28192 0.34135 Eigenvalues --- 0.34298 0.34387 0.34407 0.34480 0.34522 Eigenvalues --- 0.34585 0.34648 0.34734 0.35195 0.37759 Eigenvalues --- 0.38060 0.38961 0.41190 0.41341 0.41616 Eigenvalues --- 0.42343 0.45488 0.51223 0.51260 0.51411 Eigenvalues --- 0.51460 0.62528 0.67378 0.972761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.37419 -0.15074 -0.36894 0.05097 0.09973 DIIS coeff's: -0.00520 Cosine: 0.604 > 0.500 Length: 1.967 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03025928 RMS(Int)= 0.00057063 Iteration 2 RMS(Cart)= 0.00061853 RMS(Int)= 0.00007053 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00007053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90749 -0.00007 0.00249 -0.00141 0.00115 2.90864 R2 2.89662 -0.00014 0.00199 -0.00237 -0.00029 2.89633 R3 2.74117 -0.00081 -0.00017 -0.00115 -0.00132 2.73985 R4 2.06303 0.00009 -0.00032 0.00042 0.00010 2.06313 R5 2.90868 0.00043 0.00046 0.00048 0.00092 2.90959 R6 2.70604 0.00020 0.00016 0.00090 0.00106 2.70710 R7 2.07317 -0.00003 -0.00015 0.00006 -0.00009 2.07308 R8 2.68958 0.00030 0.00180 -0.00024 0.00158 2.69116 R9 2.63162 0.00019 0.00128 -0.00043 0.00085 2.63247 R10 2.08732 -0.00009 -0.00079 0.00043 -0.00036 2.08695 R11 2.58604 -0.00020 -0.00137 0.00151 0.00014 2.58618 R12 1.90822 -0.00058 -0.00136 -0.00021 -0.00156 1.90665 R13 2.91833 0.00005 -0.00050 -0.00119 -0.00178 2.91655 R14 2.68254 0.00028 -0.00039 0.00125 0.00085 2.68340 R15 2.08991 -0.00021 -0.00028 -0.00051 -0.00079 2.08912 R16 1.83211 0.00003 -0.00004 -0.00031 -0.00035 1.83176 R17 2.69188 0.00039 0.00059 0.00075 0.00129 2.69317 R18 1.83562 0.00009 0.00041 -0.00006 0.00035 1.83597 R19 2.88059 -0.00070 -0.00067 -0.00026 -0.00093 2.87966 R20 2.31332 0.00068 0.00051 0.00004 0.00055 2.31387 R21 2.89759 0.00015 0.00081 0.00008 0.00089 2.89848 R22 2.07649 -0.00003 0.00012 0.00014 0.00026 2.07675 R23 1.83185 0.00015 0.00026 0.00007 0.00033 1.83218 R24 2.06939 -0.00019 -0.00006 -0.00073 -0.00079 2.06860 R25 2.06716 0.00009 -0.00002 0.00063 0.00061 2.06777 R26 2.06813 0.00010 -0.00015 0.00029 0.00014 2.06827 R27 2.68565 0.00008 -0.00013 -0.00034 -0.00047 2.68518 R28 2.08593 -0.00003 -0.00062 0.00021 -0.00040 2.08553 R29 2.07187 -0.00027 0.00007 -0.00042 -0.00035 2.07152 R30 1.83055 0.00004 0.00027 -0.00019 0.00009 1.83064 A1 1.91981 0.00027 0.00229 0.00098 0.00363 1.92344 A2 1.95117 -0.00022 -0.00008 -0.00031 -0.00053 1.95064 A3 1.88775 -0.00005 -0.00186 0.00088 -0.00109 1.88665 A4 1.94841 -0.00011 -0.00098 -0.00176 -0.00292 1.94549 A5 1.88053 -0.00015 -0.00014 -0.00129 -0.00149 1.87904 A6 1.87320 0.00027 0.00073 0.00155 0.00236 1.87556 A7 1.93527 -0.00021 0.00272 -0.00105 0.00190 1.93717 A8 1.87156 0.00039 0.00251 0.00064 0.00315 1.87471 A9 1.88626 -0.00000 -0.00145 -0.00050 -0.00207 1.88419 A10 1.93755 0.00006 -0.00101 0.00017 -0.00069 1.93686 A11 1.89469 0.00016 -0.00130 0.00039 -0.00092 1.89377 A12 1.93813 -0.00042 -0.00173 0.00031 -0.00138 1.93675 A13 1.92280 -0.00014 0.00282 -0.00183 0.00133 1.92413 A14 1.89865 0.00001 0.00112 -0.00204 -0.00109 1.89756 A15 1.92755 0.00023 -0.00009 0.00206 0.00203 1.92958 A16 1.87287 0.00008 -0.00216 0.00133 -0.00090 1.87197 A17 1.90414 0.00010 -0.00119 0.00253 0.00134 1.90548 A18 1.93715 -0.00029 -0.00072 -0.00212 -0.00279 1.93436 A19 2.13151 0.00095 0.00191 0.00338 0.00527 2.13679 A20 2.06400 -0.00061 -0.00171 -0.00318 -0.00492 2.05908 A21 2.08532 -0.00035 -0.00031 -0.00119 -0.00152 2.08380 A22 1.95123 0.00018 -0.00110 0.00106 0.00006 1.95129 A23 1.83532 0.00012 0.00152 -0.00003 0.00142 1.83674 A24 1.89626 0.00003 -0.00023 0.00008 -0.00016 1.89610 A25 1.95205 -0.00019 -0.00022 -0.00069 -0.00088 1.95117 A26 1.89706 0.00007 0.00121 -0.00011 0.00108 1.89814 A27 1.93105 -0.00020 -0.00129 -0.00029 -0.00155 1.92950 A28 1.88522 -0.00004 -0.00103 0.00034 -0.00069 1.88453 A29 2.03025 0.00007 -0.00054 0.00015 -0.00023 2.03003 A30 1.86419 -0.00059 -0.00191 -0.00375 -0.00566 1.85853 A31 2.00943 0.00050 0.00149 0.00124 0.00272 2.01215 A32 2.14402 0.00005 -0.00014 -0.00000 -0.00014 2.14388 A33 2.12973 -0.00055 -0.00138 -0.00123 -0.00261 2.12712 A34 1.93635 -0.00028 -0.00105 -0.00052 -0.00145 1.93491 A35 1.98879 0.00020 -0.00034 -0.00067 -0.00104 1.98774 A36 1.88932 -0.00003 0.00110 -0.00073 0.00036 1.88967 A37 1.97719 0.00025 -0.00177 0.00396 0.00211 1.97930 A38 1.81138 0.00001 0.00087 -0.00197 -0.00111 1.81027 A39 1.84742 -0.00019 0.00164 -0.00044 0.00121 1.84863 A40 1.89667 -0.00003 -0.00114 0.00161 0.00047 1.89714 A41 1.90065 0.00019 0.00502 0.00073 0.00577 1.90642 A42 1.89387 -0.00006 -0.00294 -0.00103 -0.00397 1.88991 A43 1.98831 -0.00003 -0.00129 -0.00042 -0.00173 1.98658 A44 1.87203 0.00006 0.00042 0.00032 0.00080 1.87283 A45 1.90257 -0.00004 0.00055 0.00147 0.00201 1.90458 A46 1.90298 -0.00012 -0.00170 -0.00104 -0.00278 1.90020 A47 1.87181 0.00011 0.00182 -0.00102 0.00080 1.87261 A48 1.88357 0.00005 0.00088 -0.00038 0.00051 1.88409 A49 1.93627 0.00011 -0.00094 0.00092 -0.00002 1.93625 A50 1.94247 -0.00006 0.00007 0.00071 0.00082 1.94329 A51 1.95771 -0.00021 -0.00113 -0.00036 -0.00149 1.95623 A52 1.87135 0.00001 -0.00075 0.00015 -0.00056 1.87079 A53 1.88316 -0.00040 -0.00100 -0.00200 -0.00300 1.88015 D1 0.92083 -0.00002 -0.01112 0.00118 -0.00989 0.91094 D2 -1.19702 -0.00022 -0.01347 0.00119 -0.01219 -1.20922 D3 2.99551 0.00006 -0.01196 0.00074 -0.01117 2.98433 D4 3.09578 -0.00013 -0.01080 -0.00060 -0.01138 3.08441 D5 0.97793 -0.00033 -0.01314 -0.00059 -0.01368 0.96425 D6 -1.11273 -0.00005 -0.01164 -0.00105 -0.01266 -1.12539 D7 -1.12878 0.00005 -0.01112 0.00168 -0.00948 -1.13826 D8 3.03655 -0.00016 -0.01347 0.00169 -0.01179 3.02476 D9 0.94589 0.00012 -0.01196 0.00123 -0.01077 0.93513 D10 -0.98191 -0.00007 0.01317 -0.00316 0.00996 -0.97195 D11 -3.03036 -0.00009 0.01348 -0.00252 0.01093 -3.01943 D12 1.12278 0.00012 0.01369 0.00013 0.01382 1.13660 D13 3.12473 0.00010 0.01232 -0.00221 0.01008 3.13481 D14 1.07628 0.00008 0.01263 -0.00157 0.01106 1.08734 D15 -1.05376 0.00029 0.01284 0.00108 0.01395 -1.03982 D16 1.07218 -0.00007 0.01209 -0.00231 0.00979 1.08197 D17 -0.97627 -0.00009 0.01239 -0.00167 0.01076 -0.96551 D18 -3.10631 0.00012 0.01260 0.00099 0.01365 -3.09267 D19 1.66019 0.00022 0.00947 0.02819 0.03757 1.69776 D20 -1.40726 0.00045 0.01040 0.04374 0.05404 -1.35322 D21 -2.46407 0.00032 0.01172 0.02792 0.03975 -2.42432 D22 0.75167 0.00055 0.01265 0.04347 0.05622 0.80789 D23 -0.40711 0.00024 0.01142 0.02632 0.03774 -0.36938 D24 2.80862 0.00047 0.01235 0.04187 0.05421 2.86283 D25 -0.86654 -0.00001 0.00121 0.00167 0.00278 -0.86375 D26 1.25522 -0.00007 0.00130 0.00141 0.00265 1.25786 D27 -2.96009 -0.00023 0.00050 0.00110 0.00151 -2.95858 D28 1.21203 0.00039 0.00564 0.00190 0.00752 1.21955 D29 -2.94941 0.00033 0.00572 0.00164 0.00739 -2.94202 D30 -0.88153 0.00017 0.00492 0.00133 0.00625 -0.87528 D31 -2.93612 0.00002 0.00214 0.00265 0.00475 -2.93136 D32 -0.81437 -0.00004 0.00222 0.00240 0.00462 -0.80975 D33 1.25351 -0.00020 0.00142 0.00209 0.00348 1.25699 D34 -2.92950 0.00034 0.02373 0.04028 0.06406 -2.86544 D35 1.23727 0.00031 0.01921 0.04106 0.06012 1.29740 D36 -0.87234 0.00034 0.02236 0.04024 0.06268 -0.80966 D37 1.04627 0.00008 -0.00441 0.00214 -0.00210 1.04417 D38 3.11063 0.00006 -0.00277 -0.00054 -0.00320 3.10743 D39 -1.07243 -0.00018 -0.00551 -0.00088 -0.00632 -1.07875 D40 2.99613 -0.00021 -0.00997 -0.01894 -0.02879 2.96734 D41 0.91618 -0.00009 -0.01272 -0.01639 -0.02927 0.88691 D42 -1.16285 -0.00009 -0.00972 -0.01906 -0.02875 -1.19160 D43 3.11676 0.00052 -0.00525 0.00842 0.00315 3.11991 D44 -0.02434 0.00055 -0.00241 0.01340 0.01102 -0.01332 D45 -0.09986 0.00028 -0.00626 -0.00740 -0.01368 -0.11354 D46 3.04223 0.00031 -0.00342 -0.00241 -0.00581 3.03642 D47 0.86281 0.00007 0.00728 -0.00216 0.00508 0.86790 D48 -1.39360 -0.00020 0.01096 -0.00663 0.00433 -1.38928 D49 2.83952 -0.00007 0.00839 -0.00519 0.00320 2.84272 D50 -1.19012 -0.00007 0.00624 -0.00237 0.00383 -1.18629 D51 2.83665 -0.00034 0.00992 -0.00684 0.00308 2.83973 D52 0.78659 -0.00021 0.00735 -0.00540 0.00195 0.78854 D53 2.95590 0.00027 0.00715 -0.00148 0.00563 2.96152 D54 0.69948 -0.00000 0.01084 -0.00595 0.00487 0.70435 D55 -1.35058 0.00013 0.00827 -0.00451 0.00375 -1.34684 D56 -3.01268 0.00035 0.02073 0.05202 0.07273 -2.93995 D57 -0.89147 0.00054 0.02020 0.05290 0.07321 -0.81826 D58 1.22618 0.00035 0.02090 0.05209 0.07290 1.29908 D59 -0.97917 -0.00010 -0.00599 0.00012 -0.00586 -0.98502 D60 1.28341 0.00015 -0.00886 0.00213 -0.00677 1.27664 D61 -3.00463 0.00004 -0.00725 0.00229 -0.00500 -3.00964 D62 2.08341 0.00003 0.00248 0.00573 0.00821 2.09162 D63 -2.16743 0.00018 0.00423 0.00594 0.01011 -2.15731 D64 -0.04423 -0.00003 -0.00103 0.00358 0.00255 -0.04168 D65 -1.05867 0.00000 -0.00040 0.00079 0.00043 -1.05825 D66 0.97368 0.00015 0.00135 0.00100 0.00232 0.97600 D67 3.09688 -0.00007 -0.00391 -0.00136 -0.00524 3.09164 D68 -2.97223 -0.00004 -0.02187 -0.00658 -0.02840 -3.00062 D69 -0.87777 -0.00003 -0.02021 -0.00652 -0.02670 -0.90446 D70 1.16754 0.00008 -0.02107 -0.00604 -0.02708 1.14046 D71 1.07527 -0.00006 -0.01848 -0.00883 -0.02732 1.04795 D72 -3.11346 -0.00005 -0.01682 -0.00876 -0.02562 -3.13908 D73 -1.06815 0.00006 -0.01768 -0.00828 -0.02600 -1.09415 D74 -0.89815 -0.00009 -0.01961 -0.00815 -0.02775 -0.92590 D75 1.19631 -0.00007 -0.01795 -0.00809 -0.02605 1.17026 D76 -3.04156 0.00004 -0.01881 -0.00761 -0.02643 -3.06799 D77 -3.04383 -0.00003 0.00071 -0.00535 -0.00463 -3.04846 D78 1.18289 -0.00012 -0.00150 -0.00467 -0.00620 1.17668 D79 -0.91374 0.00005 0.00004 -0.00511 -0.00504 -0.91878 Item Value Threshold Converged? Maximum Force 0.000953 0.002500 YES RMS Force 0.000254 0.001667 YES Maximum Displacement 0.124399 0.010000 NO RMS Displacement 0.030248 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539185 0.000000 3 C 1.532674 2.519467 0.000000 4 N 1.449865 2.475085 2.465315 0.000000 5 C 2.537254 1.539690 2.909516 3.827867 0.000000 6 O 2.396028 1.432538 2.963517 2.803652 2.449863 7 O 2.426457 2.869567 1.424101 3.707407 2.445339 8 O 2.379136 3.730599 1.393043 2.865053 4.153708 9 C 2.470450 3.373852 3.658608 1.368550 4.727408 10 C 2.922571 2.552971 2.420413 4.267360 1.543370 11 O 2.966914 2.352920 3.554815 4.275690 1.419992 12 C 3.819768 4.648879 4.806875 2.444738 6.098701 13 O 2.816765 3.604571 4.130146 2.278031 4.749718 14 C 3.815076 3.282387 3.110454 4.900975 2.579126 15 O 4.760336 4.541533 3.675419 5.834743 3.779639 16 H 1.091763 2.145932 2.134560 2.060098 2.792326 17 H 2.147944 1.097026 3.451872 2.742884 2.155527 18 H 2.181147 2.812759 1.104369 2.735804 3.309278 19 H 2.119572 2.916648 2.691235 1.008958 4.284080 20 H 3.478194 2.163514 3.861772 4.620413 1.105513 21 H 3.227819 1.961846 3.886808 3.599680 2.722577 22 H 3.210494 4.407917 1.911184 3.781456 4.594034 23 H 3.826638 3.469050 3.292449 5.233744 2.157124 24 H 3.746807 3.206843 4.045049 5.124477 1.959365 25 H 4.455591 5.000308 5.613726 3.157239 6.485198 26 H 4.450577 5.471156 5.319703 3.169342 6.838624 27 H 4.010683 4.822323 4.752890 2.561848 6.295344 28 H 4.504617 3.623918 4.065202 5.587422 2.739869 29 H 3.525876 3.050545 2.884166 4.345312 2.887836 30 H 5.416045 5.138827 4.331244 6.354997 4.504007 6 7 8 9 10 6 O 0.000000 7 O 3.511725 0.000000 8 O 4.240383 2.268392 0.000000 9 C 3.881126 4.803703 3.776237 0.000000 10 C 3.068818 1.425162 3.590973 5.383398 0.000000 11 O 3.625282 2.973423 4.502667 4.854623 2.454729 12 C 4.812755 6.092014 4.772832 1.523853 6.700509 13 O 4.461854 5.022449 4.213228 1.224446 5.564085 14 C 3.096340 2.473930 4.322991 6.169465 1.533810 15 O 4.399856 2.853277 4.577402 7.132505 2.380613 16 H 3.329460 2.667572 2.569403 2.545997 3.278408 17 H 2.092930 3.816798 4.505653 3.214627 3.479699 18 H 2.686109 2.069027 2.062606 4.074479 2.703781 19 H 2.736455 4.038156 3.115127 2.060662 4.556170 20 H 2.622703 3.376819 5.173773 5.504572 2.168261 21 H 0.969326 4.268454 5.187956 4.512181 3.565133 22 H 4.821531 2.342991 0.971555 4.739501 3.716644 23 H 4.102858 1.995445 4.256476 6.265088 1.098969 24 H 4.373580 3.143340 4.922705 5.743754 2.530918 25 H 5.117394 6.835062 5.735726 2.149232 7.280203 26 H 5.767447 6.589833 5.008831 2.136737 7.357561 27 H 4.690513 6.127872 4.738196 2.206194 6.738180 28 H 3.359525 3.393092 5.342184 6.794814 2.148003 29 H 2.455647 2.781836 4.128959 5.667915 2.180822 30 H 4.744976 3.710068 5.222003 7.694045 3.225494 11 12 13 14 15 11 O 0.000000 12 C 6.341414 0.000000 13 O 4.517086 2.406660 0.000000 14 C 3.805451 7.296558 6.584030 0.000000 15 O 4.800402 8.227679 7.566741 1.420934 0.000000 16 H 2.663583 4.037978 2.414071 4.471293 5.334042 17 H 2.470985 4.477259 3.206952 4.280818 5.577295 18 H 4.271920 4.991671 4.780075 2.804269 3.344623 19 H 4.978405 2.566708 3.165312 4.881979 5.766212 20 H 2.083445 6.794511 5.551881 2.678700 3.974576 21 H 3.868715 5.381068 5.001794 3.468730 4.848026 22 H 4.993350 5.676910 5.175869 4.297288 4.241484 23 H 2.592373 7.644870 6.300293 2.117769 2.516059 24 H 0.969547 7.243953 5.377575 3.888260 4.687796 25 H 6.691395 1.094657 2.738839 7.860502 8.904656 26 H 6.943340 1.094215 2.696064 8.049376 8.883405 27 H 6.756749 1.094479 3.314878 7.120218 7.987830 28 H 3.956474 7.931173 7.146584 1.103615 2.092474 29 H 4.241638 6.636936 6.258857 1.096201 2.095691 30 H 5.634008 8.679699 8.231819 1.948240 0.968733 16 17 18 19 20 16 H 0.000000 17 H 2.406866 0.000000 18 H 3.061114 3.828879 0.000000 19 H 2.954475 3.328880 2.548262 0.000000 20 H 3.819512 2.555331 4.049050 4.966266 0.000000 21 H 4.047017 2.260306 3.613749 3.546497 2.505603 22 H 3.412660 5.276573 2.339023 3.911402 5.571859 23 H 3.951142 4.257078 3.681668 5.598097 2.594656 24 H 3.405751 3.420659 4.765519 5.800820 2.427847 25 H 4.652126 4.617361 5.777750 3.290629 7.060272 26 H 4.481663 5.313131 5.608034 3.372743 7.621681 27 H 4.471502 4.837896 4.703393 2.242578 6.948506 28 H 5.125930 4.465195 3.783377 5.587926 2.381641 29 H 4.390057 4.077176 2.251102 4.138789 3.018662 30 H 6.098344 6.177426 3.787151 6.147455 4.561583 21 22 23 24 25 21 H 0.000000 22 H 5.758405 0.000000 23 H 4.493399 4.241987 0.000000 24 H 4.591814 5.260725 2.240148 0.000000 25 H 5.512610 6.660835 8.224527 7.633168 0.000000 26 H 6.389555 5.879217 8.244111 7.802590 1.763002 27 H 5.292525 5.557761 7.747193 7.644049 1.783588 28 H 3.421932 5.372865 2.466999 3.968261 8.379066 29 H 2.914899 4.202085 3.046743 4.543397 7.190865 30 H 5.122554 4.856719 3.432619 5.562932 9.340868 26 27 28 29 30 26 H 0.000000 27 H 1.780444 0.000000 28 H 8.753871 7.787354 0.000000 29 H 7.441211 6.341445 1.770494 0.000000 30 H 9.374797 8.333973 2.379812 2.296541 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706186 -0.020143 -0.220298 2 6 0 -0.036782 1.168667 0.492246 3 6 0 0.276779 -1.190538 -0.334524 4 7 0 -1.933581 -0.420489 0.439500 5 6 0 1.304502 1.526665 -0.173665 6 8 0 0.154321 0.795134 1.861960 7 8 0 1.467650 -0.771379 -0.993459 8 8 0 -0.301688 -2.185282 -1.119654 9 6 0 -3.165287 -0.000950 0.015451 10 6 0 2.196759 0.282821 -0.370443 11 8 0 0.957437 2.127826 -1.412426 12 6 0 -4.346973 -0.544107 0.809632 13 8 0 -3.318399 0.750391 -0.939175 14 6 0 2.938737 -0.156341 0.898091 15 8 0 3.851151 -1.178384 0.521288 16 1 0 -0.966118 0.294135 -1.233022 17 1 0 -0.707510 2.032948 0.410954 18 1 0 0.533909 -1.580079 0.666362 19 1 0 -1.860175 -0.964973 1.285754 20 1 0 1.838001 2.248282 0.471941 21 1 0 0.335069 1.601015 2.369383 22 1 0 0.398580 -2.832970 -1.304166 23 1 0 2.975871 0.530408 -1.104893 24 1 0 1.757517 2.207460 -1.954229 25 1 0 -4.901161 0.291708 1.248452 26 1 0 -5.022096 -1.053529 0.115365 27 1 0 -4.062789 -1.242028 1.603376 28 1 0 3.466594 0.723246 1.305105 29 1 0 2.234251 -0.495543 1.666400 30 1 0 4.262058 -1.519553 1.329498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0145442 0.3686712 0.3419162 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1149.9035094257 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.929436664 A.U. after 12 cycles Convg = 0.4950D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000849635 RMS 0.000203105 Step number 7 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 2.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00267 0.00527 0.00757 0.01204 Eigenvalues --- 0.01315 0.01362 0.01393 0.01480 0.01578 Eigenvalues --- 0.02100 0.02239 0.02350 0.02995 0.03270 Eigenvalues --- 0.04360 0.04484 0.04700 0.05239 0.05276 Eigenvalues --- 0.05412 0.05780 0.05971 0.05984 0.06104 Eigenvalues --- 0.06658 0.07051 0.07199 0.07492 0.07651 Eigenvalues --- 0.08103 0.09126 0.10313 0.11046 0.11613 Eigenvalues --- 0.13583 0.15133 0.15840 0.15948 0.15999 Eigenvalues --- 0.16001 0.16024 0.16041 0.16120 0.16326 Eigenvalues --- 0.17035 0.17903 0.18889 0.19541 0.21354 Eigenvalues --- 0.21694 0.22175 0.24953 0.25579 0.25721 Eigenvalues --- 0.26501 0.27054 0.27784 0.28796 0.34142 Eigenvalues --- 0.34298 0.34384 0.34392 0.34480 0.34550 Eigenvalues --- 0.34588 0.34663 0.34755 0.35225 0.37972 Eigenvalues --- 0.38648 0.38778 0.41190 0.41317 0.41641 Eigenvalues --- 0.42692 0.45328 0.51221 0.51260 0.51423 Eigenvalues --- 0.51485 0.63469 0.67373 0.972001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.35987 -1.10741 -0.18841 -0.14561 0.14177 DIIS coeff's: -0.06438 0.00417 Cosine: 0.961 > 0.500 Length: 0.989 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.06866798 RMS(Int)= 0.00351447 Iteration 2 RMS(Cart)= 0.00388055 RMS(Int)= 0.00005640 Iteration 3 RMS(Cart)= 0.00001735 RMS(Int)= 0.00005522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90864 -0.00040 0.00251 -0.00243 0.00007 2.90871 R2 2.89633 0.00028 0.00006 0.00131 0.00137 2.89770 R3 2.73985 -0.00085 -0.00188 -0.00281 -0.00469 2.73516 R4 2.06313 -0.00002 -0.00000 -0.00016 -0.00017 2.06296 R5 2.90959 0.00015 0.00100 -0.00034 0.00065 2.91024 R6 2.70710 0.00005 0.00172 0.00003 0.00175 2.70885 R7 2.07308 0.00002 -0.00010 -0.00004 -0.00014 2.07294 R8 2.69116 -0.00031 0.00260 -0.00109 0.00152 2.69268 R9 2.63247 0.00023 0.00179 0.00084 0.00263 2.63510 R10 2.08695 0.00014 -0.00064 0.00086 0.00021 2.08717 R11 2.58618 -0.00012 -0.00038 0.00039 0.00001 2.58619 R12 1.90665 0.00031 -0.00310 0.00135 -0.00175 1.90491 R13 2.91655 0.00014 -0.00263 -0.00063 -0.00326 2.91329 R14 2.68340 0.00022 0.00118 0.00113 0.00231 2.68571 R15 2.08912 -0.00008 -0.00116 -0.00048 -0.00164 2.08747 R16 1.83176 -0.00001 -0.00054 -0.00037 -0.00091 1.83085 R17 2.69317 -0.00025 0.00197 -0.00119 0.00079 2.69395 R18 1.83597 0.00008 0.00065 0.00034 0.00098 1.83696 R19 2.87966 -0.00056 -0.00163 -0.00133 -0.00296 2.87671 R20 2.31387 0.00027 0.00054 0.00024 0.00078 2.31464 R21 2.89848 -0.00023 0.00165 -0.00198 -0.00033 2.89815 R22 2.07675 0.00001 0.00046 0.00029 0.00075 2.07750 R23 1.83218 -0.00004 0.00051 -0.00020 0.00030 1.83248 R24 2.06860 -0.00006 -0.00112 -0.00033 -0.00145 2.06715 R25 2.06777 -0.00006 0.00090 -0.00022 0.00068 2.06845 R26 2.06827 0.00013 0.00006 0.00049 0.00055 2.06882 R27 2.68518 0.00038 -0.00079 0.00080 0.00000 2.68518 R28 2.08553 0.00003 -0.00084 -0.00000 -0.00084 2.08469 R29 2.07152 -0.00014 -0.00041 0.00028 -0.00013 2.07139 R30 1.83064 0.00001 0.00023 0.00006 0.00029 1.83093 A1 1.92344 0.00001 0.00578 -0.00106 0.00459 1.92803 A2 1.95064 -0.00042 0.00019 -0.00463 -0.00439 1.94624 A3 1.88665 0.00026 -0.00219 0.00554 0.00339 1.89004 A4 1.94549 0.00034 -0.00405 0.00285 -0.00114 1.94435 A5 1.87904 -0.00016 -0.00246 -0.00026 -0.00273 1.87631 A6 1.87556 -0.00002 0.00256 -0.00218 0.00035 1.87591 A7 1.93717 -0.00018 0.00215 0.00056 0.00260 1.93977 A8 1.87471 0.00011 0.00454 0.00133 0.00589 1.88060 A9 1.88419 0.00018 -0.00317 0.00366 0.00054 1.88473 A10 1.93686 0.00018 -0.00199 -0.00121 -0.00324 1.93362 A11 1.89377 0.00006 -0.00143 0.00023 -0.00117 1.89260 A12 1.93675 -0.00035 -0.00002 -0.00447 -0.00452 1.93224 A13 1.92413 0.00004 0.00212 -0.00052 0.00148 1.92562 A14 1.89756 0.00014 -0.00121 0.00340 0.00225 1.89981 A15 1.92958 0.00011 0.00265 0.00097 0.00360 1.93318 A16 1.87197 -0.00017 -0.00164 -0.00166 -0.00329 1.86868 A17 1.90548 -0.00002 0.00100 -0.00141 -0.00039 1.90508 A18 1.93436 -0.00011 -0.00299 -0.00086 -0.00388 1.93048 A19 2.13679 0.00028 0.00781 0.00131 0.00881 2.14560 A20 2.05908 -0.00023 -0.00724 -0.00298 -0.01052 2.04856 A21 2.08380 -0.00006 -0.00226 0.00015 -0.00243 2.08137 A22 1.95129 0.00016 -0.00092 -0.00076 -0.00181 1.94948 A23 1.83674 -0.00020 0.00206 -0.00189 0.00020 1.83693 A24 1.89610 0.00007 -0.00092 0.00086 -0.00002 1.89607 A25 1.95117 0.00012 -0.00126 0.00413 0.00290 1.95407 A26 1.89814 -0.00003 0.00188 -0.00018 0.00175 1.89989 A27 1.92950 -0.00013 -0.00091 -0.00229 -0.00323 1.92627 A28 1.88453 0.00017 -0.00134 0.00169 0.00035 1.88489 A29 2.03003 -0.00005 -0.00056 -0.00351 -0.00418 2.02584 A30 1.85853 0.00019 -0.00791 0.00178 -0.00612 1.85240 A31 2.01215 -0.00043 0.00427 -0.00386 0.00039 2.01255 A32 2.14388 0.00039 -0.00050 0.00306 0.00255 2.14643 A33 2.12712 0.00004 -0.00383 0.00089 -0.00295 2.12418 A34 1.93491 -0.00007 -0.00237 -0.00003 -0.00251 1.93240 A35 1.98774 0.00022 -0.00230 -0.00123 -0.00349 1.98425 A36 1.88967 -0.00001 0.00136 0.00166 0.00306 1.89273 A37 1.97930 -0.00004 0.00192 -0.00147 0.00047 1.97977 A38 1.81027 0.00004 -0.00136 0.00226 0.00093 1.81120 A39 1.84863 -0.00017 0.00319 -0.00069 0.00248 1.85111 A40 1.89714 0.00001 0.00036 0.00103 0.00140 1.89854 A41 1.90642 -0.00040 0.00950 -0.00357 0.00593 1.91235 A42 1.88991 0.00022 -0.00658 0.00149 -0.00511 1.88479 A43 1.98658 0.00024 -0.00310 0.00223 -0.00091 1.98567 A44 1.87283 0.00009 0.00117 0.00083 0.00202 1.87485 A45 1.90458 -0.00005 0.00333 -0.00098 0.00233 1.90691 A46 1.90020 -0.00010 -0.00415 -0.00002 -0.00422 1.89597 A47 1.87261 0.00001 0.00187 -0.00014 0.00172 1.87433 A48 1.88409 -0.00020 0.00057 -0.00349 -0.00293 1.88116 A49 1.93625 0.00005 -0.00032 0.00046 0.00013 1.93638 A50 1.94329 0.00002 0.00103 0.00064 0.00167 1.94496 A51 1.95623 0.00001 -0.00183 0.00081 -0.00102 1.95521 A52 1.87079 0.00010 -0.00122 0.00154 0.00033 1.87112 A53 1.88015 0.00006 -0.00434 0.00132 -0.00302 1.87713 D1 0.91094 -0.00005 -0.01392 -0.00077 -0.01473 0.89621 D2 -1.20922 -0.00024 -0.01562 -0.00047 -0.01612 -1.22534 D3 2.98433 0.00002 -0.01638 0.00209 -0.01432 2.97001 D4 3.08441 0.00010 -0.01479 -0.00119 -0.01600 3.06841 D5 0.96425 -0.00009 -0.01649 -0.00090 -0.01739 0.94686 D6 -1.12539 0.00017 -0.01725 0.00167 -0.01559 -1.14098 D7 -1.13826 -0.00001 -0.01291 -0.00309 -0.01602 -1.15428 D8 3.02476 -0.00020 -0.01461 -0.00280 -0.01741 3.00735 D9 0.93513 0.00006 -0.01537 -0.00023 -0.01561 0.91952 D10 -0.97195 -0.00023 0.01622 -0.00297 0.01326 -0.95869 D11 -3.01943 -0.00013 0.01772 -0.00267 0.01505 -3.00437 D12 1.13660 -0.00015 0.02056 -0.00444 0.01611 1.15271 D13 3.13481 0.00006 0.01465 0.00174 0.01640 -3.13197 D14 1.08734 0.00016 0.01616 0.00204 0.01820 1.10553 D15 -1.03982 0.00013 0.01900 0.00027 0.01925 -1.02056 D16 1.08197 -0.00000 0.01535 0.00294 0.01827 1.10024 D17 -0.96551 0.00010 0.01685 0.00323 0.02007 -0.94544 D18 -3.09267 0.00007 0.01969 0.00147 0.02112 -3.07154 D19 1.69776 0.00033 0.05552 0.05301 0.10862 1.80638 D20 -1.35322 0.00054 0.07936 0.07251 0.15185 -1.20137 D21 -2.42432 0.00029 0.06018 0.05032 0.11052 -2.31380 D22 0.80789 0.00050 0.08401 0.06982 0.15374 0.96163 D23 -0.36938 0.00027 0.05647 0.05027 0.10679 -0.26258 D24 2.86283 0.00048 0.08030 0.06977 0.15002 3.01285 D25 -0.86375 0.00007 0.00116 0.00085 0.00204 -0.86172 D26 1.25786 0.00019 0.00042 0.00423 0.00467 1.26253 D27 -2.95858 -0.00004 -0.00001 0.00098 0.00100 -2.95758 D28 1.21955 0.00021 0.00692 0.00209 0.00901 1.22856 D29 -2.94202 0.00033 0.00619 0.00547 0.01164 -2.93038 D30 -0.87528 0.00010 0.00575 0.00222 0.00797 -0.86730 D31 -2.93136 -0.00008 0.00466 -0.00410 0.00058 -2.93079 D32 -0.80975 0.00004 0.00392 -0.00071 0.00321 -0.80654 D33 1.25699 -0.00019 0.00349 -0.00396 -0.00046 1.25654 D34 -2.86544 0.00010 0.09636 0.04076 0.13707 -2.72837 D35 1.29740 0.00014 0.09204 0.03995 0.13205 1.42945 D36 -0.80966 0.00018 0.09524 0.04349 0.13871 -0.67095 D37 1.04417 0.00016 -0.00432 0.00544 0.00104 1.04521 D38 3.10743 0.00025 -0.00557 0.00826 0.00263 3.11006 D39 -1.07875 0.00001 -0.00956 0.00547 -0.00413 -1.08288 D40 2.96734 -0.00006 -0.04465 -0.01461 -0.05930 2.90804 D41 0.88691 -0.00008 -0.04559 -0.01491 -0.06044 0.82647 D42 -1.19160 0.00010 -0.04407 -0.01171 -0.05580 -1.24740 D43 3.11991 0.00055 0.00098 0.02169 0.02273 -3.14055 D44 -0.01332 0.00036 0.01316 0.00970 0.02294 0.00962 D45 -0.11354 0.00033 -0.02337 0.00178 -0.02166 -0.13520 D46 3.03642 0.00014 -0.01119 -0.01021 -0.02146 3.01496 D47 0.86790 -0.00006 0.01133 0.00223 0.01356 0.88146 D48 -1.38928 -0.00014 0.01275 0.00534 0.01808 -1.37119 D49 2.84272 -0.00005 0.00923 0.00583 0.01505 2.85777 D50 -1.18629 0.00000 0.01018 0.00239 0.01259 -1.17370 D51 2.83973 -0.00007 0.01160 0.00551 0.01711 2.85684 D52 0.78854 0.00001 0.00808 0.00600 0.01408 0.80261 D53 2.96152 0.00011 0.01086 0.00270 0.01356 2.97508 D54 0.70435 0.00004 0.01228 0.00581 0.01808 0.72243 D55 -1.34684 0.00012 0.00876 0.00630 0.01504 -1.33179 D56 -2.93995 0.00022 0.10992 0.06858 0.17855 -2.76140 D57 -0.81826 0.00036 0.10940 0.06878 0.17812 -0.64013 D58 1.29908 0.00032 0.11030 0.06977 0.18007 1.47915 D59 -0.98502 0.00001 -0.01036 -0.00530 -0.01565 -1.00068 D60 1.27664 0.00022 -0.01400 -0.00828 -0.02226 1.25438 D61 -3.00964 0.00002 -0.01013 -0.00845 -0.01856 -3.02820 D62 2.09162 -0.00012 0.01240 -0.00128 0.01113 2.10275 D63 -2.15731 -0.00011 0.01533 -0.00140 0.01389 -2.14342 D64 -0.04168 0.00008 0.00321 0.00110 0.00431 -0.03737 D65 -1.05825 0.00007 0.00034 0.01059 0.01095 -1.04730 D66 0.97600 0.00009 0.00326 0.01047 0.01372 0.98972 D67 3.09164 0.00027 -0.00886 0.01297 0.00413 3.09578 D68 -3.00062 0.00010 -0.04694 0.00933 -0.03765 -3.03827 D69 -0.90446 0.00001 -0.04439 0.00809 -0.03632 -0.94079 D70 1.14046 0.00004 -0.04570 0.00814 -0.03760 1.10287 D71 1.04795 0.00003 -0.04324 0.01179 -0.03142 1.01653 D72 -3.13908 -0.00005 -0.04069 0.01056 -0.03009 3.11401 D73 -1.09415 -0.00002 -0.04201 0.01060 -0.03137 -1.12552 D74 -0.92590 0.00010 -0.04444 0.01022 -0.03423 -0.96013 D75 1.17026 0.00002 -0.04189 0.00898 -0.03291 1.13736 D76 -3.06799 0.00005 -0.04321 0.00903 -0.03418 -3.10217 D77 -3.04846 -0.00015 -0.00691 -0.00975 -0.01666 -3.06512 D78 1.17668 0.00008 -0.00928 -0.00580 -0.01509 1.16159 D79 -0.91878 -0.00007 -0.00721 -0.00877 -0.01597 -0.93475 Item Value Threshold Converged? Maximum Force 0.000850 0.002500 YES RMS Force 0.000203 0.001667 YES Maximum Displacement 0.267422 0.010000 NO RMS Displacement 0.068630 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539223 0.000000 3 C 1.533398 2.524118 0.000000 4 N 1.447386 2.469411 2.462945 0.000000 5 C 2.539833 1.540034 2.910452 3.824543 0.000000 6 O 2.401953 1.433463 2.985252 2.795350 2.448171 7 O 2.428961 2.870258 1.424905 3.706552 2.442120 8 O 2.382755 3.735318 1.394435 2.876210 4.152764 9 C 2.474207 3.425276 3.625506 1.368554 4.772631 10 C 2.921929 2.550266 2.418298 4.257471 1.541646 11 O 2.973616 2.354327 3.553540 4.283302 1.421214 12 C 3.819441 4.665101 4.786678 2.443695 6.115940 13 O 2.828456 3.717768 4.074622 2.279964 4.853322 14 C 3.794308 3.265037 3.095497 4.861201 2.574599 15 O 4.721206 4.516229 3.630175 5.769302 3.779498 16 H 1.091673 2.148417 2.133087 2.058152 2.805912 17 H 2.148324 1.096952 3.454594 2.744586 2.154902 18 H 2.184484 2.829133 1.104481 2.728550 3.318954 19 H 2.110152 2.837831 2.734988 1.008034 4.223367 20 H 3.479209 2.163156 3.864722 4.613570 1.104643 21 H 3.212678 1.962554 3.923862 3.530356 2.782760 22 H 3.206255 4.402396 1.908603 3.800244 4.568297 23 H 3.834966 3.470767 3.293417 5.233892 2.158187 24 H 3.668987 3.186964 3.929602 5.056177 1.961492 25 H 4.457839 5.037347 5.608540 3.163238 6.518862 26 H 4.449236 5.496758 5.266130 3.160757 6.867553 27 H 4.006357 4.792605 4.754901 2.559825 6.271659 28 H 4.501413 3.626894 4.061145 5.567912 2.747532 29 H 3.492757 3.011941 2.879464 4.289301 2.865969 30 H 5.376970 5.110246 4.294913 6.285658 4.499458 6 7 8 9 10 6 O 0.000000 7 O 3.526189 0.000000 8 O 4.265844 2.267409 0.000000 9 C 3.928435 4.787164 3.710477 0.000000 10 C 3.068743 1.425577 3.589430 5.392638 0.000000 11 O 3.624707 2.966333 4.496389 4.909991 2.456668 12 C 4.817188 6.081716 4.748594 1.522287 6.694565 13 O 4.570137 4.993247 4.075133 1.224857 5.600864 14 C 3.075586 2.474501 4.312817 6.151990 1.533633 15 O 4.367099 2.838914 4.533894 7.072101 2.381968 16 H 3.334668 2.676250 2.561961 2.537863 3.292091 17 H 2.090507 3.814099 4.507306 3.299402 3.476566 18 H 2.724222 2.069524 2.061189 4.043482 2.702261 19 H 2.632151 4.059753 3.226249 2.058492 4.523018 20 H 2.616379 3.375532 5.174915 5.561026 2.167408 21 H 0.968844 4.332287 5.214165 4.495370 3.646741 22 H 4.853360 2.311272 0.972076 4.678310 3.690278 23 H 4.100792 1.996788 4.257993 6.285026 1.099367 24 H 4.366456 3.012643 4.776382 5.718293 2.473287 25 H 5.170364 6.833913 5.709244 2.151621 7.295304 26 H 5.761094 6.558812 4.938169 2.131839 7.341307 27 H 4.634668 6.129600 4.779074 2.204399 6.712547 28 H 3.357022 3.391540 5.338368 6.814700 2.145328 29 H 2.412554 2.795975 4.135051 5.631559 2.180707 30 H 4.706604 3.704891 5.189958 7.629559 3.225955 11 12 13 14 15 11 O 0.000000 12 C 6.376484 0.000000 13 O 4.629527 2.403654 0.000000 14 C 3.807266 7.253172 6.604256 0.000000 15 O 4.811957 8.144423 7.531336 1.420936 0.000000 16 H 2.682553 4.037785 2.395250 4.467011 5.317432 17 H 2.469670 4.516272 3.384408 4.265661 5.556919 18 H 4.278482 4.961443 4.740345 2.785023 3.277421 19 H 4.938526 2.564915 3.164235 4.808149 5.687708 20 H 2.081555 6.813533 5.685193 2.680809 3.986615 21 H 3.902157 5.297785 5.071639 3.559050 4.926958 22 H 4.949044 5.665859 5.028523 4.284442 4.193807 23 H 2.603034 7.651516 6.347437 2.119799 2.535894 24 H 0.969707 7.207952 5.399458 3.869040 4.661226 25 H 6.719119 1.093891 2.736336 7.860107 8.865693 26 H 7.011943 1.094575 2.692436 7.978258 8.758508 27 H 6.757826 1.094772 3.312638 7.046057 7.886041 28 H 3.967142 7.917587 7.221232 1.103170 2.093295 29 H 4.225194 6.572268 6.259264 1.096132 2.094939 30 H 5.640760 8.586622 8.195996 1.946317 0.968888 16 17 18 19 20 16 H 0.000000 17 H 2.404736 0.000000 18 H 3.061538 3.845202 0.000000 19 H 2.957456 3.241128 2.580227 0.000000 20 H 3.830199 2.553954 4.063262 4.882143 0.000000 21 H 4.029844 2.217698 3.675628 3.364349 2.585976 22 H 3.386654 5.265359 2.354422 4.043226 5.552102 23 H 3.979021 4.259209 3.677428 5.576338 2.590548 24 H 3.325720 3.426651 4.676140 5.700775 2.495289 25 H 4.626656 4.668005 5.787226 3.291629 7.106896 26 H 4.502717 5.383192 5.524044 3.367109 7.653873 27 H 4.478838 4.815328 4.684616 2.240892 6.909723 28 H 5.136926 4.471779 3.780477 5.513217 2.398292 29 H 4.370095 4.037179 2.251407 4.045922 2.998617 30 H 6.080625 6.152124 3.729342 6.060602 4.566542 21 22 23 24 25 21 H 0.000000 22 H 5.805659 0.000000 23 H 4.577525 4.205905 0.000000 24 H 4.669140 5.063254 2.196049 0.000000 25 H 5.471269 6.649293 8.245220 7.608018 0.000000 26 H 6.309238 5.812282 8.247485 7.783054 1.763982 27 H 5.134486 5.623935 7.734906 7.579582 1.784681 28 H 3.547446 5.358019 2.452896 3.996310 8.414272 29 H 2.968779 4.228212 3.049043 4.505674 7.175542 30 H 5.196737 4.833952 3.445212 5.542433 9.300484 26 27 28 29 30 26 H 0.000000 27 H 1.778281 0.000000 28 H 8.719412 7.726687 0.000000 29 H 7.342589 6.244946 1.770294 0.000000 30 H 9.232419 8.217392 2.373130 2.298452 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700281 0.020941 -0.210548 2 6 0 -0.001399 1.208740 0.474948 3 6 0 0.257988 -1.170462 -0.327104 4 7 0 -1.919155 -0.346958 0.477873 5 6 0 1.345334 1.526306 -0.201193 6 8 0 0.189735 0.866817 1.853851 7 8 0 1.453941 -0.780214 -0.996251 8 8 0 -0.343534 -2.157914 -1.106564 9 6 0 -3.164124 -0.022094 0.011553 10 6 0 2.207035 0.260211 -0.377676 11 8 0 1.007110 2.117153 -1.448733 12 6 0 -4.325973 -0.494748 0.874144 13 8 0 -3.345548 0.596849 -1.029730 14 6 0 2.920446 -0.183378 0.905408 15 8 0 3.775977 -1.265109 0.563382 16 1 0 -0.973956 0.322521 -1.223417 17 1 0 -0.652910 2.086087 0.379556 18 1 0 0.514202 -1.566041 0.671771 19 1 0 -1.828096 -0.759332 1.393181 20 1 0 1.895452 2.247542 0.429223 21 1 0 0.266275 1.690245 2.358595 22 1 0 0.360504 -2.788145 -1.334753 23 1 0 3.000311 0.478221 -1.106918 24 1 0 1.760327 2.024547 -2.052406 25 1 0 -4.914785 0.367576 1.200172 26 1 0 -4.975823 -1.119409 0.253186 27 1 0 -4.017827 -1.073781 1.750667 28 1 0 3.493287 0.678476 1.287570 29 1 0 2.196576 -0.460923 1.680318 30 1 0 4.174937 -1.592632 1.383324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0042142 0.3690457 0.3445000 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1150.2630638499 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.929816738 A.U. after 13 cycles Convg = 0.5351D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001467779 RMS 0.000350279 Step number 8 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 5.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00253 0.00520 0.00762 0.01214 Eigenvalues --- 0.01319 0.01366 0.01393 0.01472 0.01570 Eigenvalues --- 0.02184 0.02258 0.02355 0.03003 0.03276 Eigenvalues --- 0.04412 0.04482 0.04684 0.05242 0.05275 Eigenvalues --- 0.05430 0.05785 0.05970 0.05992 0.06103 Eigenvalues --- 0.06656 0.07055 0.07206 0.07517 0.07618 Eigenvalues --- 0.08147 0.09246 0.10356 0.11149 0.11652 Eigenvalues --- 0.13590 0.15123 0.15828 0.15906 0.16001 Eigenvalues --- 0.16007 0.16029 0.16071 0.16117 0.16352 Eigenvalues --- 0.17037 0.17939 0.18938 0.19630 0.21313 Eigenvalues --- 0.22004 0.22569 0.24987 0.25586 0.25907 Eigenvalues --- 0.26505 0.27044 0.27778 0.29046 0.34144 Eigenvalues --- 0.34298 0.34382 0.34396 0.34481 0.34559 Eigenvalues --- 0.34612 0.34663 0.34762 0.35279 0.38000 Eigenvalues --- 0.38705 0.38797 0.41287 0.41311 0.41777 Eigenvalues --- 0.42730 0.45487 0.51239 0.51278 0.51422 Eigenvalues --- 0.51541 0.63935 0.67713 0.974191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.34231 0.59952 -1.29169 0.23148 0.23870 DIIS coeff's: -0.08547 -0.04009 0.00523 Cosine: 0.814 > 0.500 Length: 1.157 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.07644941 RMS(Int)= 0.00491420 Iteration 2 RMS(Cart)= 0.00556860 RMS(Int)= 0.00008908 Iteration 3 RMS(Cart)= 0.00003105 RMS(Int)= 0.00008665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008665 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90871 -0.00034 -0.00082 0.00052 -0.00034 2.90837 R2 2.89770 0.00048 -0.00113 0.00334 0.00216 2.89986 R3 2.73516 0.00012 -0.00241 -0.00079 -0.00320 2.73197 R4 2.06296 -0.00006 0.00021 -0.00043 -0.00022 2.06274 R5 2.91024 0.00035 0.00130 0.00023 0.00155 2.91179 R6 2.70885 0.00066 0.00129 0.00243 0.00371 2.71257 R7 2.07294 -0.00002 -0.00010 -0.00028 -0.00038 2.07256 R8 2.69268 -0.00025 0.00078 0.00071 0.00148 2.69416 R9 2.63510 -0.00044 0.00049 0.00061 0.00110 2.63620 R10 2.08717 0.00002 0.00025 -0.00037 -0.00012 2.08705 R11 2.58619 0.00069 0.00118 0.00032 0.00150 2.58769 R12 1.90491 0.00147 -0.00095 0.00161 0.00066 1.90557 R13 2.91329 0.00028 -0.00218 -0.00097 -0.00309 2.91020 R14 2.68571 0.00018 0.00148 0.00151 0.00299 2.68869 R15 2.08747 -0.00001 -0.00102 -0.00082 -0.00184 2.08563 R16 1.83085 -0.00010 -0.00058 -0.00074 -0.00131 1.82954 R17 2.69395 -0.00052 0.00105 -0.00084 0.00025 2.69420 R18 1.83696 -0.00031 0.00037 -0.00017 0.00019 1.83715 R19 2.87671 0.00024 -0.00100 -0.00028 -0.00127 2.87543 R20 2.31464 -0.00082 0.00024 -0.00080 -0.00056 2.31408 R21 2.89815 -0.00003 0.00018 0.00008 0.00026 2.89841 R22 2.07750 -0.00007 0.00043 0.00011 0.00054 2.07804 R23 1.83248 -0.00039 0.00022 -0.00074 -0.00052 1.83196 R24 2.06715 0.00024 -0.00112 0.00059 -0.00053 2.06662 R25 2.06845 -0.00017 0.00076 -0.00050 0.00026 2.06871 R26 2.06882 0.00005 0.00035 0.00002 0.00036 2.06918 R27 2.68518 0.00045 -0.00052 0.00063 0.00011 2.68529 R28 2.08469 0.00017 -0.00013 -0.00043 -0.00057 2.08412 R29 2.07139 -0.00035 -0.00051 0.00005 -0.00047 2.07092 R30 1.83093 -0.00013 -0.00003 0.00009 0.00006 1.83099 A1 1.92803 -0.00015 0.00323 -0.00143 0.00156 1.92959 A2 1.94624 -0.00058 -0.00207 -0.00439 -0.00635 1.93989 A3 1.89004 0.00047 0.00158 0.00612 0.00777 1.89781 A4 1.94435 0.00080 -0.00239 0.00512 0.00285 1.94721 A5 1.87631 -0.00033 -0.00179 -0.00147 -0.00324 1.87307 A6 1.87591 -0.00021 0.00147 -0.00383 -0.00240 1.87351 A7 1.93977 -0.00028 0.00139 0.00194 0.00315 1.94292 A8 1.88060 -0.00025 0.00313 0.00005 0.00319 1.88379 A9 1.88473 0.00022 -0.00107 0.00298 0.00201 1.88673 A10 1.93362 0.00065 -0.00033 -0.00058 -0.00101 1.93261 A11 1.89260 -0.00005 -0.00055 -0.00303 -0.00358 1.88902 A12 1.93224 -0.00031 -0.00243 -0.00122 -0.00369 1.92855 A13 1.92562 0.00005 -0.00058 0.00118 0.00038 1.92600 A14 1.89981 -0.00038 -0.00082 0.00157 0.00086 1.90067 A15 1.93318 0.00003 0.00322 -0.00270 0.00048 1.93366 A16 1.86868 0.00001 -0.00058 -0.00129 -0.00181 1.86688 A17 1.90508 0.00006 0.00204 -0.00096 0.00107 1.90615 A18 1.93048 0.00023 -0.00333 0.00229 -0.00106 1.92941 A19 2.14560 -0.00050 0.00577 0.00034 0.00561 2.15121 A20 2.04856 0.00025 -0.00653 -0.00241 -0.00943 2.03913 A21 2.08137 0.00025 -0.00158 0.00081 -0.00130 2.08007 A22 1.94948 0.00045 0.00117 -0.00025 0.00083 1.95031 A23 1.83693 -0.00030 0.00000 0.00072 0.00077 1.83771 A24 1.89607 0.00010 0.00005 0.00032 0.00038 1.89645 A25 1.95407 -0.00004 0.00043 0.00099 0.00141 1.95548 A26 1.89989 -0.00019 0.00039 0.00019 0.00060 1.90049 A27 1.92627 -0.00002 -0.00208 -0.00202 -0.00411 1.92216 A28 1.88489 0.00048 0.00063 0.00196 0.00259 1.88748 A29 2.02584 0.00010 -0.00136 -0.00273 -0.00421 2.02163 A30 1.85240 0.00063 -0.00591 0.00294 -0.00297 1.84943 A31 2.01255 -0.00094 0.00110 -0.00362 -0.00255 2.01000 A32 2.14643 0.00043 0.00098 0.00248 0.00343 2.14986 A33 2.12418 0.00051 -0.00207 0.00109 -0.00102 2.12316 A34 1.93240 -0.00039 -0.00107 -0.00141 -0.00254 1.92986 A35 1.98425 0.00083 -0.00136 0.00220 0.00088 1.98513 A36 1.89273 -0.00011 0.00036 -0.00045 -0.00008 1.89264 A37 1.97977 -0.00005 0.00371 -0.00031 0.00346 1.98323 A38 1.81120 0.00018 -0.00172 0.00207 0.00035 1.81155 A39 1.85111 -0.00053 -0.00006 -0.00217 -0.00225 1.84886 A40 1.89854 0.00024 0.00192 0.00141 0.00333 1.90186 A41 1.91235 -0.00105 0.00413 -0.00530 -0.00118 1.91116 A42 1.88479 0.00080 -0.00390 0.00498 0.00106 1.88586 A43 1.98567 0.00040 -0.00097 0.00183 0.00085 1.98652 A44 1.87485 -0.00004 0.00098 -0.00035 0.00061 1.87546 A45 1.90691 -0.00003 0.00251 -0.00207 0.00044 1.90735 A46 1.89597 -0.00009 -0.00271 0.00094 -0.00178 1.89419 A47 1.87433 -0.00059 -0.00013 -0.00121 -0.00134 1.87298 A48 1.88116 0.00001 -0.00137 0.00025 -0.00113 1.88003 A49 1.93638 0.00026 0.00069 0.00161 0.00230 1.93869 A50 1.94496 0.00008 0.00137 -0.00043 0.00092 1.94588 A51 1.95521 0.00027 -0.00057 -0.00058 -0.00115 1.95406 A52 1.87112 -0.00002 0.00005 0.00042 0.00045 1.87157 A53 1.87713 0.00040 -0.00278 0.00219 -0.00059 1.87654 D1 0.89621 -0.00017 -0.00776 -0.00537 -0.01315 0.88306 D2 -1.22534 -0.00064 -0.01002 -0.00587 -0.01593 -1.24127 D3 2.97001 -0.00026 -0.00832 -0.00609 -0.01443 2.95558 D4 3.06841 0.00034 -0.00994 -0.00296 -0.01291 3.05550 D5 0.94686 -0.00014 -0.01219 -0.00346 -0.01568 0.93117 D6 -1.14098 0.00025 -0.01049 -0.00369 -0.01419 -1.15516 D7 -1.15428 0.00003 -0.00836 -0.00641 -0.01476 -1.16904 D8 3.00735 -0.00044 -0.01061 -0.00691 -0.01753 2.98982 D9 0.91952 -0.00005 -0.00891 -0.00713 -0.01604 0.90348 D10 -0.95869 -0.00034 0.00336 0.00286 0.00626 -0.95243 D11 -3.00437 -0.00015 0.00489 0.00281 0.00772 -2.99665 D12 1.15271 -0.00021 0.00752 0.00065 0.00818 1.16089 D13 -3.13197 -0.00005 0.00537 0.00589 0.01129 -3.12068 D14 1.10553 0.00013 0.00689 0.00584 0.01275 1.11828 D15 -1.02056 0.00008 0.00952 0.00369 0.01320 -1.00736 D16 1.10024 -0.00004 0.00603 0.00856 0.01457 1.11481 D17 -0.94544 0.00014 0.00755 0.00851 0.01603 -0.92941 D18 -3.07154 0.00009 0.01018 0.00635 0.01648 -3.05506 D19 1.80638 0.00053 0.06672 0.07647 0.14334 1.94972 D20 -1.20137 0.00053 0.09495 0.08743 0.18236 -1.01901 D21 -2.31380 0.00050 0.06761 0.07516 0.14279 -2.17101 D22 0.96163 0.00050 0.09584 0.08611 0.18181 1.14344 D23 -0.26258 0.00042 0.06501 0.07391 0.13900 -0.12358 D24 3.01285 0.00042 0.09324 0.08487 0.17802 -3.09232 D25 -0.86172 0.00009 0.00583 0.00046 0.00635 -0.85537 D26 1.26253 0.00011 0.00701 0.00198 0.00903 1.27156 D27 -2.95758 -0.00001 0.00461 0.00017 0.00484 -2.95274 D28 1.22856 0.00003 0.01036 0.00141 0.01177 1.24033 D29 -2.93038 0.00005 0.01154 0.00293 0.01445 -2.91593 D30 -0.86730 -0.00008 0.00915 0.00112 0.01026 -0.85704 D31 -2.93079 0.00002 0.00668 -0.00244 0.00426 -2.92652 D32 -0.80654 0.00004 0.00786 -0.00093 0.00694 -0.79959 D33 1.25654 -0.00009 0.00547 -0.00273 0.00276 1.25929 D34 -2.72837 -0.00022 0.09332 0.02729 0.12057 -2.60780 D35 1.42945 -0.00011 0.08991 0.02523 0.11524 1.54469 D36 -0.67095 -0.00027 0.09265 0.03023 0.12282 -0.54813 D37 1.04521 0.00054 0.00302 0.00393 0.00684 1.05205 D38 3.11006 0.00012 0.00138 0.00571 0.00702 3.11709 D39 -1.08288 0.00043 -0.00182 0.00717 0.00530 -1.07757 D40 2.90804 0.00020 -0.04171 -0.00060 -0.04239 2.86565 D41 0.82647 0.00034 -0.04025 -0.00214 -0.04229 0.78418 D42 -1.24740 0.00013 -0.04041 -0.00148 -0.04191 -1.28931 D43 -3.14055 0.00023 0.00807 0.00854 0.01670 -3.12385 D44 0.00962 0.00021 0.01349 0.01414 0.02772 0.03733 D45 -0.13520 0.00023 -0.02083 -0.00285 -0.02376 -0.15896 D46 3.01496 0.00021 -0.01541 0.00276 -0.01274 3.00222 D47 0.88146 -0.00014 0.00098 0.00487 0.00586 0.88733 D48 -1.37119 -0.00043 -0.00210 0.00467 0.00257 -1.36863 D49 2.85777 -0.00019 -0.00144 0.00635 0.00491 2.86268 D50 -1.17370 -0.00004 -0.00009 0.00347 0.00340 -1.17030 D51 2.85684 -0.00033 -0.00317 0.00327 0.00010 2.85694 D52 0.80261 -0.00009 -0.00251 0.00495 0.00244 0.80505 D53 2.97508 0.00014 0.00198 0.00524 0.00724 2.98232 D54 0.72243 -0.00015 -0.00110 0.00503 0.00395 0.72637 D55 -1.33179 0.00009 -0.00044 0.00671 0.00629 -1.32551 D56 -2.76140 0.00001 0.11556 0.07473 0.19032 -2.57108 D57 -0.64013 0.00035 0.11726 0.07545 0.19263 -0.44750 D58 1.47915 0.00006 0.11648 0.07496 0.19149 1.67064 D59 -1.00068 -0.00006 -0.00578 -0.00697 -0.01275 -1.01343 D60 1.25438 0.00071 -0.00543 -0.00542 -0.01084 1.24354 D61 -3.02820 0.00015 -0.00478 -0.00692 -0.01168 -3.03988 D62 2.10275 -0.00009 0.00952 0.00734 0.01686 2.11961 D63 -2.14342 -0.00026 0.01069 0.00685 0.01754 -2.12588 D64 -0.03737 0.00045 0.00387 0.01271 0.01658 -0.02078 D65 -1.04730 -0.00007 0.00423 0.00182 0.00605 -1.04125 D66 0.98972 -0.00024 0.00539 0.00133 0.00673 0.99645 D67 3.09578 0.00047 -0.00143 0.00719 0.00577 3.10154 D68 -3.03827 0.00025 -0.01998 0.00999 -0.01003 -3.04830 D69 -0.94079 0.00003 -0.01922 0.00895 -0.01030 -0.95109 D70 1.10287 0.00015 -0.01961 0.01050 -0.00914 1.09372 D71 1.01653 0.00011 -0.02062 0.01029 -0.01031 1.00622 D72 3.11401 -0.00012 -0.01986 0.00925 -0.01058 3.10343 D73 -1.12552 0.00000 -0.02026 0.01080 -0.00943 -1.13495 D74 -0.96013 0.00024 -0.02037 0.00926 -0.01112 -0.97125 D75 1.13736 0.00001 -0.01961 0.00822 -0.01139 1.12596 D76 -3.10217 0.00014 -0.02001 0.00977 -0.01024 -3.11241 D77 -3.06512 -0.00016 -0.01084 -0.00742 -0.01826 -3.08338 D78 1.16159 0.00014 -0.00986 -0.00674 -0.01659 1.14500 D79 -0.93475 -0.00007 -0.01042 -0.00658 -0.01701 -0.95177 Item Value Threshold Converged? Maximum Force 0.001468 0.002500 YES RMS Force 0.000350 0.001667 YES Maximum Displacement 0.361055 0.010000 NO RMS Displacement 0.076729 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539045 0.000000 3 C 1.534542 2.526279 0.000000 4 N 1.445694 2.462542 2.464914 0.000000 5 C 2.543105 1.540855 2.909672 3.821477 0.000000 6 O 2.406150 1.435428 3.001555 2.783487 2.449592 7 O 2.430868 2.870366 1.425687 3.708180 2.438715 8 O 2.384900 3.737288 1.395016 2.887443 4.152247 9 C 2.477156 3.487165 3.579838 1.369348 4.824387 10 C 2.923240 2.550309 2.415886 4.252106 1.540011 11 O 2.984640 2.356911 3.557198 4.293260 1.422794 12 C 3.818225 4.688615 4.761258 2.441801 6.138100 13 O 2.838522 3.851205 3.987884 2.282528 4.970292 14 C 3.789757 3.264406 3.089759 4.844691 2.574085 15 O 4.709548 4.511739 3.613903 5.745585 3.778221 16 H 1.091554 2.153929 2.131571 2.054845 2.823222 17 H 2.149518 1.096749 3.456169 2.745228 2.152805 18 H 2.185791 2.835974 1.104419 2.726255 3.319304 19 H 2.103085 2.747438 2.803175 1.008382 4.158225 20 H 3.480492 2.163436 3.863601 4.606190 1.103670 21 H 3.193373 1.965533 3.944914 3.457859 2.839547 22 H 3.202501 4.396984 1.907151 3.816131 4.550130 23 H 3.840569 3.471665 3.293294 5.233951 2.156903 24 H 3.574735 3.152976 3.807024 4.967725 1.964899 25 H 4.457600 5.090696 5.595004 3.166636 6.564707 26 H 4.449323 5.526867 5.203136 3.154019 6.898742 27 H 4.001865 4.758813 4.767313 2.557261 6.245369 28 H 4.502330 3.632501 4.058505 5.556589 2.750947 29 H 3.487085 3.009724 2.879382 4.269116 2.863700 30 H 5.371871 5.110157 4.289073 6.268085 4.498322 6 7 8 9 10 6 O 0.000000 7 O 3.541586 0.000000 8 O 4.282492 2.266991 0.000000 9 C 3.983901 4.758583 3.618704 0.000000 10 C 3.076340 1.425707 3.587809 5.400219 0.000000 11 O 3.626861 2.962860 4.500118 4.975844 2.457741 12 C 4.829530 6.065235 4.707196 1.521613 6.690906 13 O 4.692601 4.935079 3.880418 1.224560 5.627800 14 C 3.082000 2.477530 4.307894 6.150068 1.533773 15 O 4.371654 2.835807 4.516588 7.035854 2.380954 16 H 3.340844 2.682048 2.554307 2.527714 3.306066 17 H 2.089465 3.809852 4.508401 3.405320 3.473820 18 H 2.748018 2.070920 2.060899 4.000204 2.697578 19 H 2.517858 4.099589 3.354739 2.058731 4.505020 20 H 2.612942 3.372883 5.173972 5.627995 2.165701 21 H 0.968149 4.383235 5.222457 4.499701 3.720434 22 H 4.875750 2.290880 0.972178 4.587697 3.672183 23 H 4.106266 1.997374 4.259184 6.296711 1.099653 24 H 4.352179 2.884247 4.626546 5.665520 2.425193 25 H 5.249517 6.823822 5.654169 2.149957 7.317421 26 H 5.750115 6.517855 4.851116 2.132142 7.319912 27 H 4.575729 6.138337 4.826208 2.204537 6.694638 28 H 3.365943 3.392651 5.335357 6.839980 2.144381 29 H 2.417946 2.805508 4.136680 5.626777 2.182301 30 H 4.715897 3.709272 5.184121 7.600552 3.225557 11 12 13 14 15 11 O 0.000000 12 C 6.416900 0.000000 13 O 4.766535 2.402127 0.000000 14 C 3.808978 7.233846 6.626063 0.000000 15 O 4.813449 8.101136 7.492087 1.420992 0.000000 16 H 2.710304 4.032502 2.379466 4.473926 5.316826 17 H 2.465769 4.568707 3.604618 4.264791 5.552463 18 H 4.282755 4.929336 4.667724 2.775040 3.252930 19 H 4.889928 2.562692 3.165333 4.777493 5.683903 20 H 2.079269 6.841037 5.839755 2.682116 3.989652 21 H 3.936005 5.234064 5.177048 3.653213 5.015503 22 H 4.924579 5.631003 4.821257 4.277264 4.175183 23 H 2.604902 7.653937 6.376789 2.118401 2.537819 24 H 0.969431 7.144378 5.392418 3.854808 4.627388 25 H 6.752368 1.093611 2.731426 7.895228 8.873209 26 H 7.092065 1.094713 2.694050 7.914449 8.654980 27 H 6.753629 1.094965 3.312087 7.005587 7.846827 28 H 3.970404 7.915726 7.293499 1.102871 2.093752 29 H 4.225912 6.547239 6.279249 1.095884 2.094003 30 H 5.641446 8.547827 8.166085 1.945993 0.968920 16 17 18 19 20 16 H 0.000000 17 H 2.407557 0.000000 18 H 3.060237 3.853604 0.000000 19 H 2.953698 3.129479 2.650667 0.000000 20 H 3.845452 2.552533 4.063762 4.789477 0.000000 21 H 4.013024 2.187914 3.709508 3.159121 2.664187 22 H 3.365193 5.256016 2.368279 4.188626 5.536273 23 H 4.000401 4.256434 3.672563 5.564995 2.586577 24 H 3.228492 3.409969 4.576165 5.583263 2.566832 25 H 4.587186 4.742176 5.796145 3.292680 7.175188 26 H 4.530194 5.468713 5.426254 3.361710 7.688868 27 H 4.479763 4.784058 4.684404 2.237800 6.867017 28 H 5.150438 4.477885 3.775258 5.460186 2.404894 29 H 4.372917 4.035343 2.249652 4.009633 2.996067 30 H 6.084718 6.151966 3.717348 6.062335 4.567068 21 22 23 24 25 21 H 0.000000 22 H 5.832357 0.000000 23 H 4.655316 4.182690 0.000000 24 H 4.731431 4.879221 2.169880 0.000000 25 H 5.476910 6.602224 8.264491 7.549626 0.000000 26 H 6.235697 5.720543 8.240374 7.739570 1.764264 27 H 4.972980 5.690182 7.725112 7.489234 1.784887 28 H 3.663137 5.348688 2.445430 4.029816 8.475216 29 H 3.048941 4.238988 3.049123 4.480285 7.217619 30 H 5.291404 4.834227 3.442239 5.516853 9.325029 26 27 28 29 30 26 H 0.000000 27 H 1.777413 0.000000 28 H 8.680606 7.681724 0.000000 29 H 7.261624 6.195256 1.770147 0.000000 30 H 9.121253 8.179660 2.367244 2.302547 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698600 0.068570 -0.197764 2 6 0 0.040105 1.266559 0.424969 3 6 0 0.225895 -1.153815 -0.274573 4 7 0 -1.913733 -0.228851 0.526822 5 6 0 1.394942 1.510668 -0.267174 6 8 0 0.225094 0.994045 1.822098 7 8 0 1.426514 -0.824564 -0.969333 8 8 0 -0.408701 -2.154808 -1.010350 9 6 0 -3.165134 -0.040811 0.003611 10 6 0 2.214720 0.212814 -0.390351 11 8 0 1.072821 2.061449 -1.538874 12 6 0 -4.315547 -0.391960 0.935572 13 8 0 -3.361420 0.359771 -1.136807 14 6 0 2.915718 -0.200476 0.909746 15 8 0 3.724575 -1.330556 0.613287 16 1 0 -0.983652 0.325126 -1.219731 17 1 0 -0.581584 2.159471 0.286873 18 1 0 0.479390 -1.517770 0.736871 19 1 0 -1.818009 -0.443430 1.507448 20 1 0 1.969308 2.240902 0.328601 21 1 0 0.219928 1.837650 2.297090 22 1 0 0.285839 -2.791278 -1.250454 23 1 0 3.015341 0.375632 -1.126378 24 1 0 1.736015 1.772880 -2.184396 25 1 0 -4.947496 0.488281 1.083223 26 1 0 -4.927052 -1.156898 0.446361 27 1 0 -3.994310 -0.774052 1.910129 28 1 0 3.524469 0.654233 1.249185 29 1 0 2.186901 -0.414080 1.699785 30 1 0 4.127380 -1.626705 1.443258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9980710 0.3683108 0.3457463 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1150.1307668518 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.930215985 A.U. after 14 cycles Convg = 0.5611D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001534086 RMS 0.000378195 Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 5.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00067 0.00244 0.00513 0.00771 0.01215 Eigenvalues --- 0.01287 0.01348 0.01393 0.01469 0.01521 Eigenvalues --- 0.02223 0.02344 0.02521 0.02988 0.03273 Eigenvalues --- 0.04415 0.04488 0.04671 0.05231 0.05295 Eigenvalues --- 0.05427 0.05789 0.05972 0.05987 0.06121 Eigenvalues --- 0.06660 0.07058 0.07205 0.07450 0.07529 Eigenvalues --- 0.08118 0.09264 0.10366 0.11155 0.11680 Eigenvalues --- 0.13584 0.15087 0.15815 0.15871 0.16002 Eigenvalues --- 0.16009 0.16045 0.16085 0.16132 0.16349 Eigenvalues --- 0.17095 0.17490 0.18772 0.19600 0.21343 Eigenvalues --- 0.22088 0.22311 0.24993 0.25523 0.25662 Eigenvalues --- 0.26378 0.27042 0.27700 0.28407 0.34150 Eigenvalues --- 0.34298 0.34384 0.34395 0.34481 0.34569 Eigenvalues --- 0.34619 0.34663 0.34751 0.35242 0.37944 Eigenvalues --- 0.38531 0.38823 0.41270 0.41318 0.41803 Eigenvalues --- 0.42519 0.45627 0.51238 0.51274 0.51428 Eigenvalues --- 0.51487 0.63189 0.67565 0.974061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.72849 -0.87031 -0.06075 0.03125 0.11303 DIIS coeff's: 0.16654 -0.17831 0.07425 -0.00418 Cosine: 0.953 > 0.500 Length: 1.307 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07626659 RMS(Int)= 0.00530870 Iteration 2 RMS(Cart)= 0.00591619 RMS(Int)= 0.00004193 Iteration 3 RMS(Cart)= 0.00004218 RMS(Int)= 0.00002425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90837 -0.00035 -0.00159 0.00021 -0.00137 2.90700 R2 2.89986 0.00043 0.00094 0.00300 0.00395 2.90381 R3 2.73197 0.00076 -0.00099 0.00035 -0.00064 2.73132 R4 2.06274 0.00012 -0.00005 0.00073 0.00068 2.06342 R5 2.91179 0.00016 0.00095 0.00026 0.00124 2.91303 R6 2.71257 0.00084 0.00186 0.00415 0.00600 2.71857 R7 2.07256 -0.00004 -0.00032 -0.00034 -0.00065 2.07190 R8 2.69416 -0.00013 0.00028 0.00173 0.00198 2.69614 R9 2.63620 -0.00081 -0.00060 -0.00081 -0.00140 2.63479 R10 2.08705 -0.00021 0.00013 -0.00158 -0.00145 2.08560 R11 2.58769 0.00106 0.00183 0.00128 0.00312 2.59081 R12 1.90557 0.00153 0.00209 0.00069 0.00278 1.90834 R13 2.91020 0.00018 -0.00147 -0.00177 -0.00325 2.90695 R14 2.68869 -0.00002 0.00149 0.00127 0.00275 2.69144 R15 2.08563 -0.00013 -0.00082 -0.00181 -0.00263 2.08300 R16 1.82954 0.00005 -0.00073 -0.00021 -0.00094 1.82860 R17 2.69420 -0.00063 -0.00027 -0.00065 -0.00092 2.69327 R18 1.83715 -0.00037 -0.00025 -0.00038 -0.00062 1.83653 R19 2.87543 0.00068 0.00051 0.00029 0.00080 2.87623 R20 2.31408 -0.00130 -0.00065 -0.00164 -0.00229 2.31179 R21 2.89841 -0.00020 -0.00036 -0.00016 -0.00053 2.89788 R22 2.07804 -0.00017 0.00017 -0.00046 -0.00028 2.07776 R23 1.83196 -0.00045 -0.00056 -0.00083 -0.00140 1.83056 R24 2.06662 0.00040 0.00005 0.00094 0.00100 2.06762 R25 2.06871 -0.00025 -0.00009 -0.00052 -0.00061 2.06810 R26 2.06918 -0.00002 0.00020 -0.00012 0.00008 2.06926 R27 2.68529 0.00041 0.00003 0.00069 0.00072 2.68600 R28 2.08412 0.00015 0.00011 -0.00046 -0.00035 2.08378 R29 2.07092 -0.00008 -0.00021 0.00019 -0.00002 2.07090 R30 1.83099 -0.00015 -0.00014 -0.00002 -0.00016 1.83084 A1 1.92959 -0.00016 -0.00147 -0.00104 -0.00243 1.92716 A2 1.93989 -0.00055 -0.00450 -0.00524 -0.00974 1.93015 A3 1.89781 0.00034 0.00620 0.00269 0.00886 1.90667 A4 1.94721 0.00074 0.00299 0.00326 0.00618 1.95339 A5 1.87307 -0.00024 -0.00096 -0.00074 -0.00169 1.87138 A6 1.87351 -0.00011 -0.00203 0.00133 -0.00065 1.87286 A7 1.94292 -0.00026 0.00145 -0.00158 -0.00006 1.94286 A8 1.88379 -0.00027 0.00020 0.00082 0.00100 1.88479 A9 1.88673 0.00018 0.00234 0.00267 0.00499 1.89172 A10 1.93261 0.00054 0.00057 0.00075 0.00135 1.93396 A11 1.88902 -0.00005 -0.00202 -0.00185 -0.00390 1.88512 A12 1.92855 -0.00015 -0.00256 -0.00077 -0.00332 1.92523 A13 1.92600 0.00008 -0.00078 0.00166 0.00094 1.92693 A14 1.90067 -0.00043 0.00050 -0.00069 -0.00023 1.90044 A15 1.93366 -0.00014 -0.00073 -0.00403 -0.00473 1.92893 A16 1.86688 0.00006 -0.00011 0.00027 0.00017 1.86705 A17 1.90615 0.00006 0.00129 -0.00018 0.00110 1.90725 A18 1.92941 0.00038 -0.00021 0.00316 0.00296 1.93237 A19 2.15121 -0.00118 0.00053 -0.00164 -0.00111 2.15010 A20 2.03913 0.00047 -0.00357 -0.00287 -0.00643 2.03269 A21 2.08007 0.00073 0.00027 0.00402 0.00429 2.08436 A22 1.95031 0.00042 0.00107 0.00160 0.00273 1.95305 A23 1.83771 0.00011 0.00009 0.00583 0.00591 1.84362 A24 1.89645 -0.00005 0.00084 0.00084 0.00164 1.89808 A25 1.95548 -0.00027 0.00127 -0.00330 -0.00208 1.95340 A26 1.90049 -0.00012 -0.00061 0.00147 0.00082 1.90131 A27 1.92216 -0.00007 -0.00268 -0.00642 -0.00909 1.91308 A28 1.88748 0.00033 0.00254 0.00067 0.00321 1.89069 A29 2.02163 -0.00001 -0.00227 -0.00302 -0.00524 2.01638 A30 1.84943 0.00092 0.00005 0.00352 0.00356 1.85299 A31 2.01000 -0.00053 -0.00335 0.00101 -0.00241 2.00759 A32 2.14986 0.00003 0.00247 -0.00027 0.00213 2.15199 A33 2.12316 0.00050 0.00081 -0.00029 0.00045 2.12361 A34 1.92986 -0.00031 -0.00091 -0.00555 -0.00642 1.92344 A35 1.98513 0.00075 0.00176 0.00332 0.00506 1.99019 A36 1.89264 -0.00017 -0.00111 -0.00108 -0.00219 1.89045 A37 1.98323 -0.00021 0.00293 0.00023 0.00318 1.98641 A38 1.81155 0.00022 0.00038 0.00265 0.00301 1.81456 A39 1.84886 -0.00034 -0.00356 0.00063 -0.00292 1.84594 A40 1.90186 0.00010 0.00269 0.00020 0.00289 1.90475 A41 1.91116 -0.00079 -0.00407 -0.00202 -0.00608 1.90508 A42 1.88586 0.00057 0.00285 0.00206 0.00491 1.89077 A43 1.98652 0.00034 0.00171 0.00099 0.00270 1.98922 A44 1.87546 -0.00012 -0.00025 -0.00126 -0.00151 1.87395 A45 1.90735 -0.00008 -0.00059 -0.00156 -0.00215 1.90520 A46 1.89419 0.00007 0.00029 0.00174 0.00203 1.89623 A47 1.87298 -0.00061 -0.00225 -0.00158 -0.00383 1.86916 A48 1.88003 -0.00002 -0.00043 -0.00038 -0.00081 1.87923 A49 1.93869 0.00020 0.00186 0.00195 0.00382 1.94250 A50 1.94588 0.00014 0.00064 -0.00023 0.00040 1.94628 A51 1.95406 0.00032 -0.00046 0.00008 -0.00037 1.95369 A52 1.87157 -0.00003 0.00067 0.00019 0.00086 1.87243 A53 1.87654 0.00046 0.00113 0.00086 0.00199 1.87854 D1 0.88306 -0.00016 -0.00287 -0.00448 -0.00732 0.87574 D2 -1.24127 -0.00049 -0.00466 -0.00497 -0.00961 -1.25088 D3 2.95558 -0.00026 -0.00302 -0.00600 -0.00900 2.94658 D4 3.05550 0.00027 -0.00331 -0.00479 -0.00807 3.04743 D5 0.93117 -0.00006 -0.00511 -0.00529 -0.01036 0.92081 D6 -1.15516 0.00018 -0.00346 -0.00632 -0.00975 -1.16492 D7 -1.16904 0.00002 -0.00458 -0.00459 -0.00918 -1.17821 D8 2.98982 -0.00031 -0.00638 -0.00509 -0.01147 2.97835 D9 0.90348 -0.00008 -0.00473 -0.00612 -0.01086 0.89262 D10 -0.95243 -0.00027 -0.00266 0.00341 0.00075 -0.95168 D11 -2.99665 -0.00013 -0.00240 0.00254 0.00014 -2.99651 D12 1.16089 -0.00023 -0.00202 0.00163 -0.00038 1.16051 D13 -3.12068 0.00003 0.00207 0.00861 0.01069 -3.10999 D14 1.11828 0.00017 0.00233 0.00774 0.01008 1.12836 D15 -1.00736 0.00007 0.00271 0.00683 0.00956 -0.99780 D16 1.11481 -0.00010 0.00343 0.00563 0.00906 1.12387 D17 -0.92941 0.00004 0.00369 0.00476 0.00846 -0.92096 D18 -3.05506 -0.00006 0.00407 0.00385 0.00794 -3.04712 D19 1.94972 0.00047 0.07969 0.08089 0.16059 2.11032 D20 -1.01901 0.00024 0.09686 0.08382 0.18067 -0.83835 D21 -2.17101 0.00039 0.07668 0.07807 0.15477 -2.01624 D22 1.14344 0.00016 0.09385 0.08099 0.17485 1.31828 D23 -0.12358 0.00044 0.07597 0.07980 0.15577 0.03219 D24 -3.09232 0.00021 0.09315 0.08272 0.17585 -2.91647 D25 -0.85537 0.00003 0.00391 -0.00550 -0.00160 -0.85697 D26 1.27156 0.00001 0.00611 -0.00488 0.00124 1.27280 D27 -2.95274 -0.00004 0.00347 -0.00887 -0.00541 -2.95815 D28 1.24033 -0.00012 0.00553 -0.00501 0.00053 1.24086 D29 -2.91593 -0.00014 0.00773 -0.00439 0.00337 -2.91256 D30 -0.85704 -0.00019 0.00509 -0.00838 -0.00328 -0.86032 D31 -2.92652 -0.00001 0.00145 -0.00668 -0.00523 -2.93176 D32 -0.79959 -0.00003 0.00365 -0.00606 -0.00240 -0.80199 D33 1.25929 -0.00008 0.00101 -0.01005 -0.00905 1.25024 D34 -2.60780 -0.00050 0.05044 0.01178 0.06226 -2.54554 D35 1.54469 -0.00034 0.04815 0.01273 0.06084 1.60553 D36 -0.54813 -0.00053 0.05193 0.01506 0.06699 -0.48114 D37 1.05205 0.00046 0.00638 0.00425 0.01070 1.06275 D38 3.11709 0.00002 0.00650 0.00449 0.01103 3.12812 D39 -1.07757 0.00054 0.00692 0.00832 0.01527 -1.06230 D40 2.86565 0.00046 -0.01399 0.01858 0.00461 2.87026 D41 0.78418 0.00057 -0.01328 0.01684 0.00353 0.78771 D42 -1.28931 0.00025 -0.01469 0.01514 0.00046 -1.28885 D43 -3.12385 0.00012 0.00498 0.01804 0.02305 -3.10080 D44 0.03733 -0.00032 0.01115 -0.00784 0.00332 0.04065 D45 -0.15896 0.00032 -0.01299 0.01439 0.00139 -0.15757 D46 3.00222 -0.00011 -0.00681 -0.01150 -0.01834 2.98388 D47 0.88733 0.00000 -0.00147 0.01169 0.01022 0.89754 D48 -1.36863 -0.00008 -0.00625 0.01343 0.00719 -1.36143 D49 2.86268 0.00001 -0.00211 0.01135 0.00925 2.87193 D50 -1.17030 -0.00023 -0.00314 0.00543 0.00227 -1.16802 D51 2.85694 -0.00031 -0.00792 0.00716 -0.00075 2.85618 D52 0.80505 -0.00023 -0.00379 0.00509 0.00131 0.80636 D53 2.98232 0.00012 -0.00018 0.01470 0.01452 2.99685 D54 0.72637 0.00004 -0.00496 0.01644 0.01150 0.73787 D55 -1.32551 0.00012 -0.00083 0.01436 0.01355 -1.31195 D56 -2.57108 0.00008 0.09272 0.11062 0.20330 -2.36778 D57 -0.44750 0.00050 0.09481 0.11445 0.20927 -0.23823 D58 1.67064 0.00011 0.09302 0.10960 0.20264 1.87328 D59 -1.01343 -0.00007 -0.00380 -0.00945 -0.01323 -1.02665 D60 1.24354 0.00052 0.00033 -0.00952 -0.00918 1.23436 D61 -3.03988 0.00015 -0.00230 -0.00709 -0.00936 -3.04924 D62 2.11961 -0.00022 0.00836 -0.00255 0.00582 2.12543 D63 -2.12588 -0.00047 0.00743 -0.00399 0.00345 -2.12243 D64 -0.02078 0.00024 0.01097 0.00030 0.01128 -0.00950 D65 -1.04125 0.00020 0.00233 0.02290 0.02522 -1.01603 D66 0.99645 -0.00005 0.00141 0.02145 0.02285 1.01930 D67 3.10154 0.00066 0.00495 0.02574 0.03068 3.13223 D68 -3.04830 0.00022 0.01067 0.01669 0.02737 -3.02092 D69 -0.95109 0.00003 0.00996 0.01534 0.02531 -0.92577 D70 1.09372 0.00010 0.01156 0.01643 0.02800 1.12173 D71 1.00622 0.00017 0.00774 0.02135 0.02906 1.03528 D72 3.10343 -0.00002 0.00703 0.02000 0.02700 3.13043 D73 -1.13495 0.00005 0.00863 0.02109 0.02969 -1.10526 D74 -0.97125 0.00021 0.00794 0.01767 0.02562 -0.94563 D75 1.12596 0.00003 0.00723 0.01632 0.02356 1.14952 D76 -3.11241 0.00010 0.00883 0.01741 0.02625 -3.08617 D77 -3.08338 -0.00011 -0.00976 -0.00534 -0.01511 -3.09849 D78 1.14500 0.00021 -0.00825 -0.00379 -0.01203 1.13297 D79 -0.95177 -0.00007 -0.00922 -0.00393 -0.01316 -0.96493 Item Value Threshold Converged? Maximum Force 0.001534 0.002500 YES RMS Force 0.000378 0.001667 YES Maximum Displacement 0.401270 0.010000 NO RMS Displacement 0.076734 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538318 0.000000 3 C 1.536630 2.525269 0.000000 4 N 1.445354 2.453424 2.471553 0.000000 5 C 2.542997 1.541509 2.903347 3.815518 0.000000 6 O 2.408947 1.438606 3.008426 2.768907 2.453848 7 O 2.434248 2.870148 1.426736 3.714020 2.431461 8 O 2.385853 3.735802 1.394273 2.900357 4.146707 9 C 2.477554 3.546564 3.525376 1.370996 4.869635 10 C 2.926717 2.551787 2.412380 4.250289 1.538290 11 O 2.992240 2.363872 3.554465 4.300749 1.424251 12 C 3.817425 4.709962 4.740264 2.441662 6.155771 13 O 2.840416 3.967670 3.881942 2.284263 5.065773 14 C 3.789369 3.266470 3.083007 4.834474 2.576647 15 O 4.727019 4.522636 3.630976 5.761801 3.775454 16 H 1.091917 2.160085 2.132387 2.054345 2.834963 17 H 2.152343 1.096403 3.457421 2.743250 2.150214 18 H 2.183618 2.830268 1.103651 2.725846 3.307629 19 H 2.099945 2.661928 2.881265 1.009851 4.098639 20 H 3.480238 2.164199 3.859522 4.598046 1.102279 21 H 3.182523 1.970141 3.951246 3.409172 2.873747 22 H 3.205545 4.398007 1.908701 3.828126 4.547085 23 H 3.847242 3.472571 3.293465 5.236590 2.153653 24 H 3.455871 3.104499 3.666983 4.853048 1.967564 25 H 4.449175 5.139427 5.571939 3.165494 6.601367 26 H 4.457114 5.552826 5.156482 3.155825 6.924618 27 H 4.002259 4.725804 4.798511 2.558407 6.220377 28 H 4.486876 3.614486 4.043442 5.525336 2.743367 29 H 3.486833 3.027930 2.861296 4.255959 2.883385 30 H 5.394423 5.127044 4.310315 6.289778 4.499767 6 7 8 9 10 6 O 0.000000 7 O 3.551630 0.000000 8 O 4.287217 2.267389 0.000000 9 C 4.034185 4.722715 3.514532 0.000000 10 C 3.082127 1.425218 3.585358 5.401692 0.000000 11 O 3.635635 2.952027 4.498551 5.040815 2.455752 12 C 4.842707 6.051734 4.668176 1.522034 6.689341 13 O 4.791306 4.858964 3.666767 1.223348 5.633719 14 C 3.087764 2.479455 4.299653 6.140702 1.533493 15 O 4.392996 2.849982 4.533424 7.021873 2.377674 16 H 3.347534 2.688404 2.550487 2.523155 3.320375 17 H 2.089619 3.807457 4.510544 3.515631 3.472592 18 H 2.750023 2.072030 2.061732 3.942906 2.687070 19 H 2.420132 4.148879 3.476783 2.063928 4.501748 20 H 2.619194 3.367434 5.169563 5.689650 2.163771 21 H 0.967654 4.408325 5.220070 4.538162 3.757844 22 H 4.883659 2.295323 0.971848 4.480128 3.672686 23 H 4.109461 1.999143 4.262582 6.302117 1.099503 24 H 4.327710 2.750035 4.459755 5.574992 2.387461 25 H 5.330812 6.802816 5.583300 2.146269 7.332187 26 H 5.731571 6.490989 4.788545 2.135916 7.304272 27 H 4.527238 6.162801 4.887025 2.206810 6.691510 28 H 3.341978 3.393402 5.322566 6.834357 2.143398 29 H 2.445259 2.798607 4.110502 5.614155 2.184786 30 H 4.744547 3.725105 5.204294 7.592435 3.224126 11 12 13 14 15 11 O 0.000000 12 C 6.452498 0.000000 13 O 4.895269 2.401780 0.000000 14 C 3.810377 7.220582 6.619306 0.000000 15 O 4.803976 8.101649 7.449136 1.421371 0.000000 16 H 2.731111 4.027946 2.376019 4.482806 5.337647 17 H 2.471148 4.617683 3.815042 4.264998 5.558787 18 H 4.275757 4.902033 4.566050 2.759758 3.271673 19 H 4.838659 2.566067 3.168730 4.774226 5.743187 20 H 2.073006 6.866037 5.968417 2.690816 3.985927 21 H 3.964675 5.213240 5.293654 3.700842 5.070972 22 H 4.923138 5.586340 4.598453 4.271877 4.194515 23 H 2.600178 7.656937 6.386618 2.115816 2.519008 24 H 0.968693 7.043704 5.332792 3.849639 4.592536 25 H 6.776817 1.094138 2.717714 7.928074 8.909518 26 H 7.168439 1.094393 2.706090 7.855819 8.600613 27 H 6.743218 1.095006 3.313136 6.991636 7.878579 28 H 3.967385 7.891189 7.315680 1.102687 2.094219 29 H 4.242571 6.529756 6.268940 1.095875 2.094071 30 H 5.635656 8.554092 8.128878 1.947611 0.968836 16 17 18 19 20 16 H 0.000000 17 H 2.415627 0.000000 18 H 3.057878 3.850873 0.000000 19 H 2.944611 3.012361 2.740117 0.000000 20 H 3.854829 2.546630 4.055545 4.708705 0.000000 21 H 4.007222 2.176093 3.712970 2.990868 2.714850 22 H 3.365078 5.259264 2.371716 4.315855 5.534615 23 H 4.020611 4.253689 3.664742 5.564339 2.577568 24 H 3.100033 3.378311 4.457503 5.448069 2.634627 25 H 4.537805 4.814412 5.795867 3.297845 7.238079 26 H 4.570306 5.546603 5.341930 3.364325 7.716231 27 H 4.478485 4.742739 4.711847 2.241100 6.829320 28 H 5.149758 4.456659 3.748581 5.404874 2.401238 29 H 4.379239 4.055799 2.217479 4.008870 3.031913 30 H 6.109151 6.164768 3.742421 6.130823 4.568510 21 22 23 24 25 21 H 0.000000 22 H 5.839814 0.000000 23 H 4.693223 4.189198 0.000000 24 H 4.760798 4.717896 2.170535 0.000000 25 H 5.536272 6.528599 8.273918 7.441466 0.000000 26 H 6.190719 5.640419 8.239025 7.663017 1.763454 27 H 4.856917 5.754219 7.727136 7.370654 1.783985 28 H 3.689446 5.343450 2.451525 4.077714 8.505732 29 H 3.117047 4.210840 3.048550 4.465082 7.264945 30 H 5.355707 4.855185 3.423751 5.493410 9.381329 26 27 28 29 30 26 H 0.000000 27 H 1.778484 0.000000 28 H 8.617421 7.630769 0.000000 29 H 7.179894 6.176527 1.770553 0.000000 30 H 9.057527 8.217836 2.364912 2.308535 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700804 -0.113578 -0.196571 2 6 0 -0.077665 -1.328636 0.336383 3 6 0 -0.190440 1.138179 -0.191904 4 7 0 1.914502 0.085352 0.562647 5 6 0 -1.438634 -1.476959 -0.372146 6 8 0 -0.255418 -1.155723 1.753454 7 8 0 -1.396262 0.892975 -0.914015 8 8 0 0.476554 2.169583 -0.851693 9 6 0 3.163849 0.070069 -0.001739 10 6 0 -2.218601 -0.151357 -0.399839 11 8 0 -1.139564 -1.945421 -1.683478 12 6 0 4.315275 0.244179 0.978308 13 8 0 3.357250 -0.071963 -1.201323 14 6 0 -2.904968 0.197143 0.926453 15 8 0 -3.705747 1.347980 0.692738 16 1 0 0.992309 -0.299031 -1.232386 17 1 0 0.510063 -2.231811 0.134016 18 1 0 -0.438593 1.432537 0.842416 19 1 0 1.824160 0.068251 1.568303 20 1 0 -2.036399 -2.232604 0.163294 21 1 0 -0.222568 -2.027159 2.172827 22 1 0 -0.194929 2.844236 -1.047760 23 1 0 -3.026823 -0.241421 -1.139821 24 1 0 -1.669891 -1.451039 -2.325900 25 1 0 4.980707 -0.621480 0.907797 26 1 0 4.891959 1.124805 0.678927 27 1 0 3.998620 0.370241 2.018921 28 1 0 -3.519034 -0.669278 1.223364 29 1 0 -2.170799 0.364036 1.722748 30 1 0 -4.112510 1.598565 1.535587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9967722 0.3674371 0.3463515 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1150.2805828117 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.930671020 A.U. after 15 cycles Convg = 0.7163D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001047567 RMS 0.000289561 Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 5.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00233 0.00504 0.00776 0.00799 Eigenvalues --- 0.01239 0.01347 0.01393 0.01486 0.01930 Eigenvalues --- 0.02209 0.02327 0.02720 0.02982 0.03275 Eigenvalues --- 0.04425 0.04489 0.04675 0.05219 0.05289 Eigenvalues --- 0.05432 0.05779 0.05980 0.06000 0.06168 Eigenvalues --- 0.06680 0.07059 0.07154 0.07410 0.07515 Eigenvalues --- 0.08089 0.09153 0.10371 0.11127 0.11639 Eigenvalues --- 0.13578 0.15118 0.15721 0.15858 0.15976 Eigenvalues --- 0.16015 0.16041 0.16081 0.16143 0.16324 Eigenvalues --- 0.17064 0.17379 0.18755 0.19559 0.21078 Eigenvalues --- 0.21503 0.22237 0.24932 0.25529 0.25649 Eigenvalues --- 0.26348 0.27059 0.27622 0.28320 0.34149 Eigenvalues --- 0.34301 0.34380 0.34396 0.34480 0.34565 Eigenvalues --- 0.34582 0.34663 0.34748 0.35229 0.37892 Eigenvalues --- 0.38631 0.38792 0.41206 0.41503 0.41679 Eigenvalues --- 0.42437 0.45492 0.51227 0.51258 0.51409 Eigenvalues --- 0.51576 0.62935 0.67376 0.972051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.29828 -0.18728 -0.89568 0.78467 Cosine: 0.697 > 0.500 Length: 1.511 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05204090 RMS(Int)= 0.00256799 Iteration 2 RMS(Cart)= 0.00267104 RMS(Int)= 0.00010744 Iteration 3 RMS(Cart)= 0.00001090 RMS(Int)= 0.00010719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010719 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90700 -0.00041 -0.00050 -0.00402 -0.00456 2.90244 R2 2.90381 0.00011 0.00034 0.00440 0.00472 2.90853 R3 2.73132 0.00105 0.00313 0.00010 0.00323 2.73455 R4 2.06342 0.00012 0.00031 0.00092 0.00123 2.06465 R5 2.91303 -0.00017 0.00003 -0.00092 -0.00088 2.91215 R6 2.71857 0.00001 0.00083 0.00380 0.00463 2.72320 R7 2.07190 0.00003 -0.00013 -0.00022 -0.00035 2.07155 R8 2.69614 0.00036 -0.00044 0.00285 0.00241 2.69855 R9 2.63479 -0.00100 -0.00236 -0.00265 -0.00501 2.62978 R10 2.08560 -0.00015 -0.00061 -0.00120 -0.00181 2.08378 R11 2.59081 0.00046 0.00109 0.00225 0.00334 2.59415 R12 1.90834 0.00045 0.00227 0.00195 0.00422 1.91256 R13 2.90695 0.00031 0.00124 -0.00154 -0.00027 2.90668 R14 2.69144 -0.00023 -0.00066 0.00171 0.00105 2.69249 R15 2.08300 -0.00011 0.00030 -0.00255 -0.00225 2.08076 R16 1.82860 0.00032 0.00029 0.00018 0.00047 1.82907 R17 2.69327 0.00019 -0.00086 0.00039 -0.00045 2.69283 R18 1.83653 -0.00016 -0.00094 -0.00033 -0.00126 1.83526 R19 2.87623 0.00052 0.00242 0.00011 0.00252 2.87875 R20 2.31179 -0.00060 -0.00136 -0.00153 -0.00288 2.30891 R21 2.89788 -0.00023 0.00013 -0.00217 -0.00203 2.89585 R22 2.07776 -0.00028 -0.00062 -0.00110 -0.00172 2.07604 R23 1.83056 0.00007 -0.00071 -0.00048 -0.00119 1.82937 R24 2.06762 0.00015 0.00137 0.00061 0.00198 2.06960 R25 2.06810 -0.00001 -0.00069 -0.00032 -0.00101 2.06710 R26 2.06926 -0.00004 -0.00037 0.00028 -0.00009 2.06917 R27 2.68600 0.00023 0.00022 0.00175 0.00197 2.68797 R28 2.08378 0.00008 0.00049 -0.00020 0.00029 2.08406 R29 2.07090 -0.00010 0.00005 -0.00046 -0.00041 2.07049 R30 1.83084 -0.00006 -0.00027 -0.00008 -0.00035 1.83049 A1 1.92716 0.00018 -0.00415 -0.00155 -0.00559 1.92157 A2 1.93015 -0.00038 -0.00016 -0.01131 -0.01147 1.91869 A3 1.90667 -0.00014 0.00085 0.00300 0.00384 1.91051 A4 1.95339 0.00025 0.00305 0.00626 0.00920 1.96259 A5 1.87138 -0.00005 0.00128 0.00080 0.00208 1.87346 A6 1.87286 0.00014 -0.00074 0.00335 0.00258 1.87544 A7 1.94286 -0.00003 -0.00171 -0.00295 -0.00459 1.93828 A8 1.88479 -0.00019 -0.00397 0.00103 -0.00294 1.88184 A9 1.89172 -0.00008 0.00129 0.00433 0.00557 1.89729 A10 1.93396 0.00028 0.00283 0.00354 0.00641 1.94036 A11 1.88512 -0.00001 -0.00064 -0.00060 -0.00122 1.88390 A12 1.92523 0.00002 0.00214 -0.00543 -0.00323 1.92200 A13 1.92693 -0.00015 -0.00084 0.00164 0.00085 1.92778 A14 1.90044 -0.00023 -0.00174 0.00036 -0.00144 1.89899 A15 1.92893 -0.00006 -0.00418 -0.00398 -0.00813 1.92079 A16 1.86705 0.00025 0.00243 0.00083 0.00325 1.87030 A17 1.90725 0.00000 0.00075 -0.00124 -0.00052 1.90672 A18 1.93237 0.00019 0.00381 0.00259 0.00640 1.93877 A19 2.15010 -0.00079 -0.00662 -0.00162 -0.00759 2.14252 A20 2.03269 0.00031 0.00529 -0.00505 0.00087 2.03356 A21 2.08436 0.00053 0.00304 0.00578 0.00953 2.09389 A22 1.95305 0.00019 0.00233 0.00128 0.00373 1.95678 A23 1.84362 0.00032 0.00169 0.00669 0.00838 1.85200 A24 1.89808 -0.00000 0.00055 0.00540 0.00591 1.90399 A25 1.95340 -0.00039 -0.00274 -0.00510 -0.00790 1.94550 A26 1.90131 -0.00004 -0.00106 0.00321 0.00201 1.90332 A27 1.91308 -0.00006 -0.00063 -0.01154 -0.01219 1.90088 A28 1.89069 -0.00028 0.00097 -0.00061 0.00036 1.89105 A29 2.01638 0.00002 0.00125 -0.00296 -0.00156 2.01482 A30 1.85299 0.00061 0.00554 0.00611 0.01165 1.86464 A31 2.00759 -0.00028 -0.00131 -0.00267 -0.00404 2.00355 A32 2.15199 -0.00019 -0.00098 0.00123 0.00019 2.15218 A33 2.12361 0.00048 0.00233 0.00144 0.00372 2.12732 A34 1.92344 -0.00034 -0.00023 -0.00862 -0.00877 1.91467 A35 1.99019 0.00045 0.00435 0.00662 0.01090 2.00109 A36 1.89045 -0.00007 -0.00306 -0.00154 -0.00461 1.88584 A37 1.98641 0.00002 0.00096 0.00325 0.00418 1.99059 A38 1.81456 0.00009 0.00021 0.00187 0.00202 1.81658 A39 1.84594 -0.00017 -0.00307 -0.00190 -0.00490 1.84104 A40 1.90475 -0.00059 0.00013 -0.00356 -0.00343 1.90132 A41 1.90508 -0.00045 -0.00660 -0.00718 -0.01377 1.89130 A42 1.89077 0.00044 0.00560 0.00619 0.01174 1.90251 A43 1.98922 -0.00002 0.00161 0.00186 0.00339 1.99261 A44 1.87395 -0.00008 -0.00196 -0.00087 -0.00279 1.87116 A45 1.90520 0.00009 -0.00242 -0.00191 -0.00437 1.90083 A46 1.89623 0.00002 0.00372 0.00188 0.00549 1.90171 A47 1.86916 -0.00022 -0.00264 -0.00221 -0.00485 1.86430 A48 1.87923 0.00008 0.00193 -0.00201 -0.00009 1.87914 A49 1.94250 -0.00005 0.00129 0.00168 0.00297 1.94547 A50 1.94628 0.00005 -0.00109 0.00056 -0.00053 1.94574 A51 1.95369 0.00020 0.00056 0.00151 0.00208 1.95577 A52 1.87243 -0.00007 0.00005 0.00038 0.00043 1.87286 A53 1.87854 0.00020 0.00290 0.00169 0.00459 1.88312 D1 0.87574 -0.00001 0.00792 -0.00046 0.00742 0.88317 D2 -1.25088 -0.00021 0.00801 -0.00370 0.00427 -1.24661 D3 2.94658 -0.00009 0.00695 -0.00023 0.00668 2.95326 D4 3.04743 0.00018 0.00872 -0.00154 0.00721 3.05465 D5 0.92081 -0.00003 0.00881 -0.00478 0.00406 0.92487 D6 -1.16492 0.00010 0.00775 -0.00131 0.00647 -1.15845 D7 -1.17821 0.00003 0.00819 -0.00233 0.00588 -1.17233 D8 2.97835 -0.00017 0.00829 -0.00557 0.00273 2.98108 D9 0.89262 -0.00004 0.00722 -0.00210 0.00514 0.89776 D10 -0.95168 0.00004 -0.00949 0.00355 -0.00596 -0.95764 D11 -2.99651 -0.00005 -0.01091 0.00139 -0.00953 -3.00604 D12 1.16051 -0.00010 -0.01185 0.00046 -0.01139 1.14912 D13 -3.10999 0.00022 -0.00843 0.01483 0.00641 -3.10358 D14 1.12836 0.00013 -0.00986 0.01267 0.00284 1.13120 D15 -0.99780 0.00008 -0.01079 0.01174 0.00098 -0.99682 D16 1.12387 -0.00007 -0.01002 0.00678 -0.00324 1.12064 D17 -0.92096 -0.00015 -0.01144 0.00462 -0.00681 -0.92776 D18 -3.04712 -0.00020 -0.01238 0.00369 -0.00866 -3.05578 D19 2.11032 -0.00007 -0.02142 0.11889 0.09731 2.20762 D20 -0.83835 -0.00045 -0.04502 0.12358 0.07870 -0.75965 D21 -2.01624 0.00007 -0.02471 0.11310 0.08824 -1.92800 D22 1.31828 -0.00031 -0.04831 0.11779 0.06963 1.38791 D23 0.03219 0.00023 -0.02190 0.11963 0.09760 0.12979 D24 -2.91647 -0.00014 -0.04550 0.12432 0.07899 -2.83748 D25 -0.85697 -0.00010 -0.00137 -0.01333 -0.01475 -0.87172 D26 1.27280 -0.00027 -0.00229 -0.01448 -0.01678 1.25601 D27 -2.95815 -0.00017 -0.00186 -0.02173 -0.02362 -2.98177 D28 1.24086 -0.00017 -0.00561 -0.01161 -0.01724 1.22362 D29 -2.91256 -0.00034 -0.00652 -0.01277 -0.01927 -2.93183 D30 -0.86032 -0.00024 -0.00610 -0.02001 -0.02611 -0.88643 D31 -2.93176 0.00002 -0.00154 -0.01652 -0.01811 -2.94987 D32 -0.80199 -0.00015 -0.00246 -0.01768 -0.02014 -0.82213 D33 1.25024 -0.00005 -0.00203 -0.02492 -0.02698 1.22327 D34 -2.54554 -0.00058 -0.07560 0.00140 -0.07418 -2.61972 D35 1.60553 -0.00060 -0.07268 0.00218 -0.07055 1.53498 D36 -0.48114 -0.00078 -0.07523 0.00416 -0.07103 -0.55217 D37 1.06275 0.00008 0.00314 0.00272 0.00595 1.06870 D38 3.12812 -0.00013 0.00200 0.00453 0.00659 3.13471 D39 -1.06230 0.00025 0.00838 0.00742 0.01586 -1.04644 D40 2.87026 0.00052 0.04320 0.04313 0.08635 2.95661 D41 0.78771 0.00068 0.04379 0.04052 0.08429 0.87201 D42 -1.28885 0.00042 0.03927 0.04007 0.07934 -1.20951 D43 -3.10080 -0.00031 -0.00911 0.01975 0.01046 -3.09035 D44 0.04065 -0.00013 -0.01393 0.00775 -0.00634 0.03431 D45 -0.15757 0.00005 0.01478 0.01376 0.02869 -0.12888 D46 2.98388 0.00023 0.00995 0.00176 0.01190 2.99578 D47 0.89754 0.00012 -0.00694 0.01717 0.01019 0.90773 D48 -1.36143 0.00002 -0.01176 0.01469 0.00295 -1.35848 D49 2.87193 0.00001 -0.00850 0.01410 0.00563 2.87756 D50 -1.16802 -0.00015 -0.00882 0.01123 0.00237 -1.16566 D51 2.85618 -0.00025 -0.01364 0.00875 -0.00487 2.85131 D52 0.80636 -0.00025 -0.01038 0.00816 -0.00219 0.80417 D53 2.99685 0.00021 -0.00550 0.02686 0.02132 3.01817 D54 0.73787 0.00011 -0.01032 0.02438 0.01409 0.75196 D55 -1.31195 0.00010 -0.00706 0.02379 0.01677 -1.29518 D56 -2.36778 0.00069 -0.05834 0.23243 0.17402 -2.19375 D57 -0.23823 0.00090 -0.05597 0.23538 0.17940 -0.05883 D58 1.87328 0.00055 -0.05960 0.22819 0.16867 2.04195 D59 -1.02665 -0.00010 0.00692 -0.01014 -0.00319 -1.02984 D60 1.23436 0.00024 0.01353 -0.00583 0.00767 1.24203 D61 -3.04924 0.00009 0.01048 -0.00543 0.00504 -3.04420 D62 2.12543 0.00007 -0.00512 0.00836 0.00325 2.12868 D63 -2.12243 -0.00003 -0.00793 0.00684 -0.00116 -2.12359 D64 -0.00950 0.00030 0.00182 0.01490 0.01675 0.00725 D65 -1.01603 -0.00010 -0.00040 0.02014 0.01978 -0.99625 D66 1.01930 -0.00020 -0.00320 0.01862 0.01536 1.03466 D67 3.13223 0.00013 0.00655 0.02669 0.03328 -3.11768 D68 -3.02092 -0.00002 0.03659 0.00380 0.04046 -2.98046 D69 -0.92577 -0.00003 0.03491 0.00216 0.03715 -0.88863 D70 1.12173 -0.00009 0.03684 0.00236 0.03928 1.16100 D71 1.03528 0.00005 0.03218 0.00713 0.03922 1.07450 D72 3.13043 0.00003 0.03049 0.00550 0.03591 -3.11685 D73 -1.10526 -0.00003 0.03242 0.00569 0.03804 -1.06722 D74 -0.94563 0.00003 0.03327 0.00440 0.03767 -0.90796 D75 1.14952 0.00001 0.03158 0.00277 0.03436 1.18388 D76 -3.08617 -0.00005 0.03351 0.00296 0.03649 -3.04968 D77 -3.09849 0.00009 0.00654 -0.00718 -0.00064 -3.09913 D78 1.13297 0.00010 0.00641 -0.00372 0.00269 1.13565 D79 -0.96493 0.00001 0.00672 -0.00564 0.00108 -0.96385 Item Value Threshold Converged? Maximum Force 0.001048 0.002500 YES RMS Force 0.000290 0.001667 YES Maximum Displacement 0.262199 0.010000 NO RMS Displacement 0.051988 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535906 0.000000 3 C 1.539127 2.520426 0.000000 4 N 1.447062 2.443031 2.482699 0.000000 5 C 2.536633 1.541043 2.893945 3.806341 0.000000 6 O 2.406336 1.441055 2.997869 2.754669 2.460844 7 O 2.438077 2.869406 1.428011 3.723823 2.423714 8 O 2.384604 3.729452 1.391619 2.911592 4.136814 9 C 2.475510 3.572515 3.495632 1.372764 4.882600 10 C 2.931795 2.554495 2.412071 4.255590 1.538150 11 O 2.984067 2.371401 3.539510 4.292865 1.424805 12 C 3.816375 4.717271 4.733647 2.441137 6.157529 13 O 2.833777 4.018087 3.815345 2.284642 5.095548 14 C 3.804024 3.277799 3.089891 4.850754 2.584702 15 O 4.765700 4.544501 3.673090 5.814644 3.775021 16 H 1.092568 2.161263 2.136598 2.058194 2.828434 17 H 2.154228 1.096219 3.457544 2.732185 2.148759 18 H 2.179163 2.812203 1.102691 2.730762 3.289426 19 H 2.103788 2.622441 2.925443 1.012085 4.072694 20 H 3.478389 2.167292 3.857605 4.593250 1.101090 21 H 3.197023 1.972732 3.940891 3.433348 2.848765 22 H 3.217760 4.408827 1.913814 3.827144 4.573207 23 H 3.849197 3.471836 3.293924 5.239897 2.149421 24 H 3.329697 3.050664 3.532680 4.728917 1.965319 25 H 4.436607 5.158539 5.554294 3.158887 6.606826 26 H 4.467480 5.564232 5.145908 3.163014 6.933971 27 H 4.004589 4.703640 4.829502 2.559348 6.202851 28 H 4.478856 3.599146 4.036711 5.511665 2.738586 29 H 3.510555 3.063679 2.856478 4.281228 2.913559 30 H 5.437595 5.156091 4.351224 6.349282 4.506873 6 7 8 9 10 6 O 0.000000 7 O 3.547790 0.000000 8 O 4.271714 2.269025 0.000000 9 C 4.054900 4.702279 3.456380 0.000000 10 C 3.083212 1.424982 3.584966 5.401064 0.000000 11 O 3.648872 2.933846 4.482476 5.058539 2.449523 12 C 4.849148 6.047871 4.648473 1.523370 6.692609 13 O 4.829999 4.807163 3.543162 1.221823 5.623817 14 C 3.099842 2.481711 4.301956 6.148132 1.532417 15 O 4.422553 2.869506 4.574832 7.048228 2.373354 16 H 3.348698 2.692782 2.554802 2.524069 3.326426 17 H 2.089319 3.810238 4.511802 3.569162 3.475152 18 H 2.722277 2.072028 2.063143 3.910512 2.678772 19 H 2.377092 4.180405 3.531922 2.072906 4.512257 20 H 2.642941 3.362902 5.164750 5.715069 2.164256 21 H 0.967903 4.384206 5.213970 4.622077 3.719039 22 H 4.863619 2.340895 0.971179 4.409844 3.707253 23 H 4.109493 1.999823 4.265332 6.298262 1.098595 24 H 4.294440 2.634316 4.303314 5.449478 2.359962 25 H 5.376781 6.783914 5.534590 2.138065 7.335337 26 H 5.716691 6.489881 4.771479 2.145348 7.306032 27 H 4.504800 6.188010 4.929339 2.210301 6.702444 28 H 3.323294 3.394645 5.316382 6.827005 2.142502 29 H 2.485664 2.788104 4.092452 5.629269 2.185796 30 H 4.783734 3.741186 5.242268 7.625650 3.222364 11 12 13 14 15 11 O 0.000000 12 C 6.455836 0.000000 13 O 4.938417 2.404148 0.000000 14 C 3.810574 7.236268 6.611930 0.000000 15 O 4.785761 8.150872 7.439489 1.422415 0.000000 16 H 2.719824 4.026211 2.377034 4.495622 5.367552 17 H 2.487866 4.634670 3.921155 4.272481 5.573914 18 H 4.255399 4.894383 4.499530 2.761567 3.327452 19 H 4.810753 2.571531 3.175220 4.804032 5.826724 20 H 2.063848 6.877696 6.015466 2.709425 3.985676 21 H 3.963081 5.283540 5.404106 3.659557 5.044520 22 H 4.957780 5.539149 4.475083 4.282575 4.244288 23 H 2.586068 7.657139 6.372768 2.110474 2.491159 24 H 0.968062 6.916617 5.210295 3.844407 4.559979 25 H 6.767297 1.095186 2.702578 7.961058 8.965575 26 H 7.196840 1.093860 2.724969 7.850592 8.629208 27 H 6.722417 1.094960 3.315956 7.021292 7.963612 28 H 3.964000 7.881982 7.309196 1.102839 2.094875 29 H 4.264321 6.554575 6.267598 1.095658 2.096247 30 H 5.625357 8.613079 8.124205 1.951484 0.968651 16 17 18 19 20 16 H 0.000000 17 H 2.423894 0.000000 18 H 3.056758 3.835480 0.000000 19 H 2.943709 2.948671 2.788749 0.000000 20 H 3.846787 2.538408 4.048312 4.682402 0.000000 21 H 4.025877 2.190876 3.682211 2.974631 2.689272 22 H 3.401025 5.280578 2.351526 4.350543 5.561762 23 H 4.022835 4.252335 3.660249 5.572015 2.567318 24 H 2.952823 3.346087 4.340731 5.329198 2.679930 25 H 4.501235 4.842911 5.793602 3.307794 7.263511 26 H 4.602806 5.580245 5.312755 3.367476 7.730335 27 H 4.476626 4.702101 4.747461 2.244801 6.812957 28 H 5.144383 4.434505 3.731662 5.389081 2.405275 29 H 4.400535 4.091462 2.199015 4.054545 3.085780 30 H 6.142878 6.187407 3.798728 6.225503 4.580626 21 22 23 24 25 21 H 0.000000 22 H 5.822409 0.000000 23 H 4.648197 4.241613 0.000000 24 H 4.731465 4.631590 2.183257 0.000000 25 H 5.661218 6.460703 8.266784 7.301117 0.000000 26 H 6.237580 5.583743 8.244195 7.551646 1.762059 27 H 4.877817 5.766862 7.735541 7.242177 1.782025 28 H 3.603413 5.355907 2.460252 4.117706 8.519410 29 H 3.117560 4.174011 3.044444 4.449454 7.321512 30 H 5.338323 4.885707 3.400818 5.471912 9.456631 26 27 28 29 30 26 H 0.000000 27 H 1.781509 0.000000 28 H 8.590311 7.618854 0.000000 29 H 7.168109 6.218012 1.770780 0.000000 30 H 9.085664 8.316233 2.369902 2.314400 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706922 -0.133851 -0.199633 2 6 0 -0.090032 -1.358899 0.272735 3 6 0 -0.170540 1.128501 -0.125898 4 7 0 1.922751 -0.007666 0.574851 5 6 0 -1.448479 -1.447757 -0.449442 6 8 0 -0.264932 -1.248182 1.698846 7 8 0 -1.379499 0.939579 -0.862064 8 8 0 0.512139 2.184752 -0.721623 9 6 0 3.164523 0.088526 -0.002411 10 6 0 -2.217854 -0.116712 -0.401646 11 8 0 -1.159166 -1.835005 -1.789742 12 6 0 4.324716 0.143697 0.983269 13 8 0 3.342779 0.110620 -1.210959 14 6 0 -2.911323 0.173191 0.933779 15 8 0 -3.737911 1.312600 0.729418 16 1 0 0.996434 -0.268631 -1.244488 17 1 0 0.480245 -2.263579 0.031832 18 1 0 -0.416477 1.357210 0.924404 19 1 0 1.839010 -0.148959 1.573519 20 1 0 -2.057963 -2.232443 0.025107 21 1 0 -0.313826 -2.140739 2.070042 22 1 0 -0.122749 2.913914 -0.813431 23 1 0 -3.023813 -0.162444 -1.146797 24 1 0 -1.560290 -1.194981 -2.395227 25 1 0 5.001027 -0.690165 0.767142 26 1 0 4.887340 1.067432 0.819879 27 1 0 4.022682 0.092315 2.034493 28 1 0 -3.507278 -0.715373 1.201259 29 1 0 -2.183619 0.331590 1.737409 30 1 0 -4.154858 1.533427 1.575394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0039771 0.3660383 0.3458193 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1150.4934490565 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.931252125 A.U. after 12 cycles Convg = 0.8393D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001633614 RMS 0.000432775 Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 4.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00197 0.00330 0.00542 0.00795 Eigenvalues --- 0.01243 0.01356 0.01393 0.01483 0.01752 Eigenvalues --- 0.02152 0.02335 0.02666 0.03211 0.03301 Eigenvalues --- 0.04396 0.04497 0.04692 0.05218 0.05285 Eigenvalues --- 0.05440 0.05751 0.05995 0.06015 0.06095 Eigenvalues --- 0.06687 0.07141 0.07265 0.07517 0.07674 Eigenvalues --- 0.08138 0.09433 0.10358 0.11086 0.11580 Eigenvalues --- 0.13556 0.15065 0.15854 0.15888 0.16007 Eigenvalues --- 0.16022 0.16042 0.16084 0.16103 0.16441 Eigenvalues --- 0.17188 0.18037 0.19209 0.19563 0.21413 Eigenvalues --- 0.22167 0.23880 0.25028 0.25626 0.25838 Eigenvalues --- 0.26758 0.27118 0.27837 0.30013 0.34187 Eigenvalues --- 0.34307 0.34393 0.34420 0.34481 0.34572 Eigenvalues --- 0.34656 0.34714 0.34905 0.35324 0.37972 Eigenvalues --- 0.38678 0.39150 0.41289 0.41575 0.41964 Eigenvalues --- 0.43798 0.45798 0.51239 0.51264 0.51424 Eigenvalues --- 0.52116 0.65351 0.69597 0.978241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.83678 -2.10360 1.26682 Cosine: 0.938 > 0.500 Length: 0.897 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07289463 RMS(Int)= 0.02803257 Iteration 2 RMS(Cart)= 0.02749738 RMS(Int)= 0.00262262 Iteration 3 RMS(Cart)= 0.00255670 RMS(Int)= 0.00010899 Iteration 4 RMS(Cart)= 0.00001499 RMS(Int)= 0.00010865 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010865 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90244 0.00045 -0.00207 -0.00272 -0.00482 2.89762 R2 2.90853 -0.00067 -0.00105 0.00879 0.00773 2.91626 R3 2.73455 0.00025 0.00352 0.00323 0.00675 2.74130 R4 2.06465 -0.00031 0.00016 0.00039 0.00056 2.06521 R5 2.91215 -0.00010 -0.00230 0.00144 -0.00090 2.91125 R6 2.72320 -0.00134 -0.00373 0.00822 0.00449 2.72769 R7 2.07155 0.00028 0.00054 0.00021 0.00075 2.07231 R8 2.69855 0.00086 -0.00050 0.00637 0.00591 2.70446 R9 2.62978 -0.00078 -0.00242 -0.01042 -0.01284 2.61694 R10 2.08378 0.00019 0.00032 -0.00261 -0.00229 2.08150 R11 2.59415 -0.00062 -0.00115 0.00661 0.00546 2.59961 R12 1.91256 -0.00163 0.00002 0.00586 0.00587 1.91843 R13 2.90668 -0.00007 0.00390 -0.00541 -0.00150 2.90518 R14 2.69249 0.00018 -0.00261 0.00542 0.00280 2.69529 R15 2.08076 0.00010 0.00145 -0.00475 -0.00330 2.07746 R16 1.82907 0.00037 0.00158 0.00034 0.00192 1.83099 R17 2.69283 0.00115 0.00080 -0.00045 0.00038 2.69320 R18 1.83526 0.00023 -0.00027 -0.00191 -0.00218 1.83309 R19 2.87875 0.00001 0.00110 0.00431 0.00541 2.88417 R20 2.30891 0.00077 0.00049 -0.00536 -0.00487 2.30404 R21 2.89585 0.00005 -0.00103 -0.00301 -0.00405 2.89180 R22 2.07604 0.00002 -0.00108 -0.00189 -0.00297 2.07308 R23 1.82937 0.00090 0.00077 -0.00109 -0.00032 1.82905 R24 2.06960 -0.00030 0.00040 0.00287 0.00327 2.07287 R25 2.06710 0.00021 -0.00007 -0.00174 -0.00181 2.06528 R26 2.06917 -0.00012 -0.00017 -0.00046 -0.00063 2.06855 R27 2.68797 -0.00051 0.00074 0.00205 0.00280 2.69077 R28 2.08406 -0.00005 0.00068 0.00017 0.00086 2.08492 R29 2.07049 0.00008 -0.00032 -0.00033 -0.00065 2.06984 R30 1.83049 0.00012 -0.00009 -0.00046 -0.00055 1.82993 A1 1.92157 0.00024 -0.00160 -0.00143 -0.00308 1.91849 A2 1.91869 0.00081 0.00274 -0.01595 -0.01322 1.90547 A3 1.91051 -0.00063 -0.00802 0.00919 0.00118 1.91170 A4 1.96259 -0.00085 -0.00013 0.01318 0.01315 1.97574 A5 1.87346 0.00032 0.00388 -0.00084 0.00299 1.87644 A6 1.87544 0.00008 0.00298 -0.00361 -0.00077 1.87467 A7 1.93828 0.00058 -0.00377 0.00117 -0.00267 1.93561 A8 1.88184 -0.00032 -0.00373 -0.00881 -0.01247 1.86938 A9 1.89729 -0.00043 -0.00166 0.00576 0.00409 1.90138 A10 1.94036 -0.00019 0.00365 0.01113 0.01475 1.95511 A11 1.88390 0.00009 0.00392 -0.00161 0.00236 1.88625 A12 1.92200 0.00027 0.00150 -0.00773 -0.00630 1.91569 A13 1.92778 -0.00026 -0.00048 0.00265 0.00210 1.92988 A14 1.89899 -0.00003 -0.00091 -0.00503 -0.00592 1.89308 A15 1.92079 0.00027 -0.00082 -0.01016 -0.01095 1.90984 A16 1.87030 0.00032 0.00250 0.00355 0.00606 1.87636 A17 1.90672 -0.00016 -0.00182 -0.00166 -0.00350 1.90322 A18 1.93877 -0.00015 0.00160 0.01112 0.01269 1.95147 A19 2.14252 0.00081 -0.00495 -0.00611 -0.01167 2.13085 A20 2.03356 -0.00031 0.00888 -0.00542 0.00282 2.03638 A21 2.09389 -0.00044 0.00254 0.01452 0.01648 2.11037 A22 1.95678 -0.00060 -0.00034 0.00374 0.00330 1.96008 A23 1.85200 0.00051 -0.00048 0.02028 0.01989 1.87189 A24 1.90399 0.00014 0.00287 0.00987 0.01281 1.91680 A25 1.94550 0.00001 -0.00397 -0.00929 -0.01328 1.93222 A26 1.90332 0.00015 0.00064 0.00183 0.00232 1.90563 A27 1.90088 -0.00020 0.00131 -0.02683 -0.02569 1.87519 A28 1.89105 -0.00085 -0.00376 -0.00036 -0.00413 1.88692 A29 2.01482 0.00002 0.00534 -0.00861 -0.00324 2.01158 A30 1.86464 -0.00050 0.00523 0.01629 0.02152 1.88616 A31 2.00355 0.00057 -0.00032 -0.00615 -0.00640 1.99715 A32 2.15218 -0.00032 -0.00254 0.00163 -0.00084 2.15135 A33 2.12732 -0.00024 0.00254 0.00399 0.00660 2.13393 A34 1.91467 0.00006 0.00080 -0.01997 -0.01928 1.89540 A35 2.00109 -0.00023 0.00272 0.01893 0.02166 2.02275 A36 1.88584 -0.00009 -0.00108 -0.00829 -0.00940 1.87644 A37 1.99059 0.00006 -0.00053 0.00696 0.00648 1.99708 A38 1.81658 -0.00011 -0.00212 0.00571 0.00350 1.82007 A39 1.84104 0.00032 -0.00040 -0.00467 -0.00502 1.83602 A40 1.90132 -0.00069 -0.00653 -0.00374 -0.01026 1.89106 A41 1.89130 0.00077 -0.00382 -0.01770 -0.02153 1.86977 A42 1.90251 -0.00051 0.00360 0.01467 0.01821 1.92072 A43 1.99261 -0.00052 -0.00059 0.00428 0.00355 1.99616 A44 1.87116 0.00004 -0.00043 -0.00401 -0.00436 1.86680 A45 1.90083 0.00015 -0.00093 -0.00584 -0.00687 1.89396 A46 1.90171 0.00009 0.00202 0.00791 0.00977 1.91148 A47 1.86430 0.00052 0.00079 -0.00802 -0.00723 1.85707 A48 1.87914 0.00008 0.00094 -0.00146 -0.00052 1.87862 A49 1.94547 -0.00022 -0.00235 0.00715 0.00481 1.95028 A50 1.94574 -0.00013 -0.00096 -0.00064 -0.00160 1.94414 A51 1.95577 -0.00024 0.00221 0.00157 0.00378 1.95954 A52 1.87286 -0.00002 -0.00074 0.00141 0.00068 1.87354 A53 1.88312 -0.00050 0.00131 0.00486 0.00617 1.88929 D1 0.88317 0.00009 0.01548 -0.02230 -0.00687 0.87630 D2 -1.24661 0.00018 0.01575 -0.03103 -0.01531 -1.26192 D3 2.95326 0.00027 0.01700 -0.01999 -0.00302 2.95024 D4 3.05465 -0.00027 0.01625 -0.01760 -0.00142 3.05323 D5 0.92487 -0.00018 0.01652 -0.02633 -0.00986 0.91501 D6 -1.15845 -0.00008 0.01777 -0.01529 0.00243 -1.15602 D7 -1.17233 -0.00007 0.01655 -0.02594 -0.00939 -1.18172 D8 2.98108 0.00002 0.01682 -0.03466 -0.01783 2.96325 D9 0.89776 0.00012 0.01806 -0.02363 -0.00554 0.89222 D10 -0.95764 0.00057 -0.00594 0.01618 0.01024 -0.94740 D11 -3.00604 0.00035 -0.00816 0.01335 0.00522 -3.00082 D12 1.14912 0.00038 -0.00905 0.00921 0.00017 1.14929 D13 -3.10358 -0.00005 -0.00818 0.02854 0.02035 -3.08324 D14 1.13120 -0.00027 -0.01040 0.02570 0.01532 1.14653 D15 -0.99682 -0.00024 -0.01129 0.02157 0.01027 -0.98655 D16 1.12064 0.00014 -0.01419 0.02594 0.01171 1.13235 D17 -0.92776 -0.00008 -0.01641 0.02311 0.00668 -0.92108 D18 -3.05578 -0.00005 -0.01730 0.01897 0.00163 -3.05415 D19 2.20762 -0.00039 -0.12202 0.26213 0.13999 2.34762 D20 -0.75965 -0.00071 -0.16302 0.24107 0.07821 -0.68144 D21 -1.92800 -0.00008 -0.12223 0.25790 0.13551 -1.79249 D22 1.38791 -0.00041 -0.16323 0.23684 0.07372 1.46164 D23 0.12979 -0.00013 -0.11567 0.26215 0.14635 0.27614 D24 -2.83748 -0.00046 -0.15667 0.24110 0.08456 -2.75292 D25 -0.87172 -0.00010 -0.01031 -0.00986 -0.02019 -0.89191 D26 1.25601 -0.00011 -0.01561 -0.00573 -0.02137 1.23464 D27 -2.98177 -0.00000 -0.01291 -0.02131 -0.03418 -3.01595 D28 1.22362 -0.00025 -0.01509 -0.01277 -0.02792 1.19570 D29 -2.93183 -0.00026 -0.02039 -0.00864 -0.02910 -2.96093 D30 -0.88643 -0.00014 -0.01768 -0.02422 -0.04191 -0.92834 D31 -2.94987 0.00002 -0.00852 -0.01657 -0.02509 -2.97495 D32 -0.82213 0.00001 -0.01382 -0.01245 -0.02627 -0.84840 D33 1.22327 0.00013 -0.01111 -0.02802 -0.03908 1.18419 D34 -2.61972 -0.00030 -0.14094 -0.09649 -0.23756 -2.85728 D35 1.53498 -0.00068 -0.13611 -0.09906 -0.23510 1.29988 D36 -0.55217 -0.00085 -0.14431 -0.09913 -0.24338 -0.79555 D37 1.06870 -0.00032 -0.00858 0.01790 0.00932 1.07802 D38 3.13471 -0.00031 -0.00846 0.01542 0.00696 -3.14151 D39 -1.04644 -0.00039 -0.00608 0.02991 0.02382 -1.02263 D40 2.95661 0.00026 0.06641 0.14808 0.21447 -3.11210 D41 0.87201 0.00040 0.06606 0.14567 0.21181 1.08381 D42 -1.20951 0.00048 0.06580 0.13917 0.20491 -1.00460 D43 -3.09035 -0.00056 -0.02045 0.02066 -0.00006 -3.09040 D44 0.03431 -0.00003 -0.00950 -0.01452 -0.02421 0.01010 D45 -0.12888 -0.00020 0.02225 0.04041 0.06284 -0.06604 D46 2.99578 0.00033 0.03319 0.00523 0.03869 3.03447 D47 0.90773 0.00022 -0.00442 0.03425 0.02973 0.93746 D48 -1.35848 0.00028 -0.00665 0.02640 0.01976 -1.33872 D49 2.87756 0.00008 -0.00701 0.02651 0.01954 2.89710 D50 -1.16566 -0.00003 -0.00090 0.01227 0.01131 -1.15435 D51 2.85131 0.00003 -0.00312 0.00442 0.00134 2.85265 D52 0.80417 -0.00017 -0.00349 0.00453 0.00112 0.80530 D53 3.01817 0.00011 -0.00055 0.05033 0.04969 3.06786 D54 0.75196 0.00017 -0.00277 0.04249 0.03972 0.79168 D55 -1.29518 -0.00003 -0.00314 0.04260 0.03950 -1.25568 D56 -2.19375 0.00149 -0.11192 0.50660 0.39468 -1.79908 D57 -0.05883 0.00109 -0.11499 0.51884 0.40365 0.34482 D58 2.04195 0.00115 -0.11557 0.49767 0.38231 2.42426 D59 -1.02984 -0.00035 0.01408 -0.03638 -0.02223 -1.05207 D60 1.24203 -0.00057 0.01805 -0.02201 -0.00396 1.23808 D61 -3.04420 -0.00022 0.01607 -0.02081 -0.00472 -3.04891 D62 2.12868 0.00034 -0.00465 0.01571 0.01111 2.13979 D63 -2.12359 0.00054 -0.00535 0.00918 0.00371 -2.11988 D64 0.00725 -0.00008 -0.00027 0.03329 0.03300 0.04025 D65 -0.99625 -0.00018 -0.01539 0.05036 0.03507 -0.96118 D66 1.03466 0.00002 -0.01609 0.04383 0.02767 1.06234 D67 -3.11768 -0.00059 -0.01102 0.06794 0.05697 -3.06072 D68 -2.98046 -0.00019 -0.00082 0.05372 0.05293 -2.92753 D69 -0.88863 -0.00002 -0.00098 0.04786 0.04690 -0.84173 D70 1.16100 -0.00011 -0.00261 0.05271 0.05012 1.21113 D71 1.07450 -0.00013 -0.00399 0.05853 0.05450 1.12900 D72 -3.11685 0.00005 -0.00416 0.05267 0.04847 -3.06838 D73 -1.06722 -0.00005 -0.00578 0.05752 0.05170 -1.01553 D74 -0.90796 -0.00022 -0.00093 0.05105 0.05014 -0.85782 D75 1.18388 -0.00005 -0.00109 0.04519 0.04411 1.22799 D76 -3.04968 -0.00014 -0.00272 0.05004 0.04733 -3.00234 D77 -3.09913 0.00022 0.01860 -0.01023 0.00838 -3.09075 D78 1.13565 -0.00013 0.01749 -0.00332 0.01417 1.14982 D79 -0.96385 0.00016 0.01757 -0.00577 0.01180 -0.95205 Item Value Threshold Converged? Maximum Force 0.001634 0.002500 YES RMS Force 0.000433 0.001667 YES Maximum Displacement 0.548208 0.010000 NO RMS Displacement 0.086135 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533357 0.000000 3 C 1.543217 2.518979 0.000000 4 N 1.450634 2.432434 2.499951 0.000000 5 C 2.531818 1.540566 2.882618 3.798399 0.000000 6 O 2.395165 1.443431 2.993411 2.720616 2.474728 7 O 2.445794 2.866338 1.431140 3.740564 2.406692 8 O 2.377611 3.718173 1.384827 2.929285 4.116610 9 C 2.473250 3.609994 3.446445 1.375653 4.906734 10 C 2.941254 2.556273 2.412408 4.261674 1.537357 11 O 2.987183 2.389753 3.517876 4.302552 1.426288 12 C 3.816670 4.737737 4.715489 2.440982 6.171320 13 O 2.822818 4.079536 3.711305 2.284488 5.138164 14 C 3.813425 3.287870 3.091869 4.852702 2.600016 15 O 4.806880 4.567221 3.719813 5.864284 3.774923 16 H 1.092862 2.160107 2.142627 2.060929 2.828790 17 H 2.155312 1.096617 3.459573 2.721161 2.150393 18 H 2.173812 2.801184 1.101480 2.735792 3.271689 19 H 2.111218 2.586111 2.979344 1.015192 4.047800 20 H 3.480634 2.175003 3.860849 4.592698 1.099342 21 H 3.226113 1.972790 3.911860 3.514918 2.752584 22 H 3.227998 4.426865 1.921457 3.794347 4.632470 23 H 3.859087 3.468794 3.296267 5.248362 2.140535 24 H 3.049374 2.899501 3.266276 4.447500 1.959669 25 H 4.424357 5.204192 5.519475 3.151224 6.637014 26 H 4.479727 5.581574 5.118891 3.172550 6.948880 27 H 4.008506 4.687026 4.867410 2.560021 6.189848 28 H 4.459340 3.573994 4.021349 5.473053 2.740778 29 H 3.526314 3.106902 2.842676 4.287844 2.959050 30 H 5.477745 5.186538 4.390326 6.396864 4.518936 6 7 8 9 10 6 O 0.000000 7 O 3.548444 0.000000 8 O 4.256238 2.271198 0.000000 9 C 4.060053 4.674508 3.365838 0.000000 10 C 3.085841 1.425180 3.583451 5.398720 0.000000 11 O 3.675020 2.894426 4.446922 5.111854 2.438947 12 C 4.842580 6.040413 4.609544 1.526235 6.694189 13 O 4.851331 4.736481 3.353910 1.219248 5.610106 14 C 3.113712 2.485246 4.299673 6.131732 1.530276 15 O 4.459724 2.897013 4.625967 7.055744 2.366394 16 H 3.340470 2.708570 2.548430 2.529695 3.349669 17 H 2.087202 3.809765 4.504409 3.648232 3.479497 18 H 2.706795 2.071297 2.065060 3.848716 2.664623 19 H 2.317718 4.218014 3.598477 2.087594 4.519619 20 H 2.688262 3.352197 5.155550 5.756488 2.163975 21 H 0.968921 4.296579 5.200333 4.786805 3.577897 22 H 4.829878 2.452276 0.970028 4.263125 3.792122 23 H 4.108695 2.001505 4.270165 6.301101 1.097024 24 H 4.189125 2.445056 3.983442 5.155878 2.366240 25 H 5.429419 6.757210 5.445975 2.125753 7.344456 26 H 5.673101 6.482447 4.738978 2.160442 7.297900 27 H 4.470540 6.220204 4.980239 2.215044 6.713652 28 H 3.291830 3.395910 5.301866 6.793877 2.140578 29 H 2.540497 2.775649 4.062720 5.608369 2.187068 30 H 4.831020 3.761294 5.282254 7.627326 3.218658 11 12 13 14 15 11 O 0.000000 12 C 6.495519 0.000000 13 O 5.023373 2.408889 0.000000 14 C 3.813157 7.227576 6.576237 0.000000 15 O 4.757311 8.181053 7.402504 1.423895 0.000000 16 H 2.726509 4.025355 2.387569 4.515025 5.411047 17 H 2.524242 4.677710 4.056930 4.282225 5.590965 18 H 4.231518 4.865561 4.386023 2.750663 3.380974 19 H 4.799640 2.582080 3.185560 4.816305 5.902745 20 H 2.045176 6.908085 6.079216 2.748384 3.991500 21 H 3.927101 5.461829 5.581301 3.493410 4.897625 22 H 5.033508 5.405904 4.264266 4.313849 4.341191 23 H 2.562346 7.662441 6.367216 2.103642 2.454160 24 H 0.967891 6.625633 4.914707 3.880268 4.583018 25 H 6.804643 1.096915 2.678657 7.982830 9.009272 26 H 7.260939 1.092901 2.756446 7.803528 8.623240 27 H 6.723360 1.094628 3.319188 7.035561 8.043568 28 H 3.969757 7.842925 7.279256 1.103292 2.095401 29 H 4.295048 6.545173 6.220977 1.095313 2.099873 30 H 5.610168 8.639226 8.078310 1.956715 0.968358 16 17 18 19 20 16 H 0.000000 17 H 2.424711 0.000000 18 H 3.054948 3.826848 0.000000 19 H 2.940952 2.887961 2.844117 0.000000 20 H 3.842566 2.534198 4.053568 4.662564 0.000000 21 H 4.058814 2.248960 3.631701 3.036958 2.581290 22 H 3.457252 5.307058 2.296348 4.345830 5.625152 23 H 4.049638 4.251756 3.649176 5.577868 2.542914 24 H 2.634140 3.216853 4.117877 5.071023 2.764359 25 H 4.456094 4.916417 5.771585 3.332853 7.324941 26 H 4.647025 5.634580 5.247636 3.367085 7.754073 27 H 4.467754 4.667590 4.787776 2.252889 6.806905 28 H 5.142114 4.407643 3.697032 5.341042 2.431432 29 H 4.421627 4.138194 2.165131 4.083987 3.176646 30 H 6.184289 6.213676 3.846014 6.304799 4.609660 21 22 23 24 25 21 H 0.000000 22 H 5.770223 0.000000 23 H 4.488214 4.367207 0.000000 24 H 4.601589 4.488472 2.316350 0.000000 25 H 5.930871 6.298592 8.271545 6.996577 0.000000 26 H 6.366272 5.427665 8.249120 7.276172 1.759845 27 H 5.010214 5.718324 7.747006 6.954192 1.778775 28 H 3.357960 5.387471 2.471757 4.236887 8.522826 29 H 3.029060 4.119380 3.038664 4.427569 7.359028 30 H 5.201300 4.938477 3.371945 5.505283 9.508753 26 27 28 29 30 26 H 0.000000 27 H 1.786643 0.000000 28 H 8.514843 7.577721 0.000000 29 H 7.098418 6.242741 1.771311 0.000000 30 H 9.059685 8.399462 2.379886 2.319738 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712428 -0.173081 0.215584 2 6 0 0.115163 -1.400344 -0.184542 3 6 0 0.139544 1.105509 0.071121 4 7 0 -1.929328 -0.141141 -0.573387 5 6 0 1.475279 -1.405757 0.538923 6 8 0 0.265656 -1.361501 -1.619580 7 8 0 1.359604 0.982925 0.809083 8 8 0 -0.568061 2.167234 0.609434 9 6 0 -3.159017 0.110089 -0.010211 10 6 0 2.222004 -0.070489 0.387509 11 8 0 1.222000 -1.688893 1.913689 12 6 0 -4.328582 0.032890 -0.987735 13 8 0 -3.317481 0.332547 1.178050 14 6 0 2.897698 0.167768 -0.964680 15 8 0 3.752404 1.293777 -0.794215 16 1 0 -1.005296 -0.256258 1.265183 17 1 0 -0.428784 -2.306877 0.106812 18 1 0 0.377303 1.269137 -0.991873 19 1 0 -1.847759 -0.412715 -1.548174 20 1 0 2.103545 -2.217638 0.145624 21 1 0 0.550905 -2.238622 -1.916396 22 1 0 -0.039284 2.971870 0.491492 23 1 0 3.037182 -0.063061 1.121601 24 1 0 1.287376 -0.861830 2.412192 25 1 0 -5.027441 -0.716778 -0.596818 26 1 0 -4.862670 0.986165 -1.008996 27 1 0 -4.047615 -0.251737 -2.006682 28 1 0 3.472871 -0.739721 -1.215467 29 1 0 2.164080 0.320578 -1.763532 30 1 0 4.159935 1.497257 -1.648751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0097721 0.3655003 0.3461836 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1151.5312645673 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.932729022 A.U. after 15 cycles Convg = 0.6190D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004661225 RMS 0.001158101 Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 9.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00156 0.00257 0.00538 0.00796 Eigenvalues --- 0.01256 0.01360 0.01393 0.01479 0.01648 Eigenvalues --- 0.02144 0.02328 0.02612 0.03162 0.03267 Eigenvalues --- 0.04339 0.04504 0.04667 0.05201 0.05280 Eigenvalues --- 0.05449 0.05730 0.06008 0.06045 0.06103 Eigenvalues --- 0.06709 0.07186 0.07388 0.07520 0.07696 Eigenvalues --- 0.08140 0.09408 0.10392 0.11048 0.11517 Eigenvalues --- 0.13536 0.14993 0.15885 0.15941 0.16008 Eigenvalues --- 0.16013 0.16066 0.16095 0.16411 0.16487 Eigenvalues --- 0.17584 0.18055 0.19165 0.19722 0.21421 Eigenvalues --- 0.22156 0.24040 0.25070 0.25612 0.25850 Eigenvalues --- 0.26818 0.27140 0.27962 0.30557 0.34184 Eigenvalues --- 0.34302 0.34396 0.34418 0.34481 0.34584 Eigenvalues --- 0.34655 0.34706 0.34890 0.35368 0.38016 Eigenvalues --- 0.38623 0.39236 0.41242 0.41766 0.42232 Eigenvalues --- 0.43590 0.46480 0.51239 0.51265 0.51429 Eigenvalues --- 0.52590 0.65455 0.70650 0.981991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.953 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.39903 -0.39903 Cosine: 0.953 > 0.500 Length: 1.121 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.07092279 RMS(Int)= 0.03692661 Iteration 2 RMS(Cart)= 0.02784689 RMS(Int)= 0.00950556 Iteration 3 RMS(Cart)= 0.00936202 RMS(Int)= 0.00038288 Iteration 4 RMS(Cart)= 0.00033928 RMS(Int)= 0.00015994 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015994 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89762 0.00219 -0.00171 0.00212 0.00041 2.89803 R2 2.91626 -0.00166 0.00274 0.00285 0.00563 2.92189 R3 2.74130 -0.00177 0.00240 0.00172 0.00412 2.74542 R4 2.06521 -0.00018 0.00020 0.00099 0.00118 2.06639 R5 2.91125 0.00010 -0.00032 0.00142 0.00110 2.91234 R6 2.72769 -0.00261 0.00159 0.00020 0.00179 2.72948 R7 2.07231 0.00044 0.00027 0.00117 0.00144 2.07374 R8 2.70446 0.00133 0.00210 0.00433 0.00642 2.71089 R9 2.61694 0.00148 -0.00456 -0.00448 -0.00903 2.60791 R10 2.08150 0.00026 -0.00081 -0.00142 -0.00223 2.07926 R11 2.59961 -0.00242 0.00194 0.00213 0.00406 2.60367 R12 1.91843 -0.00466 0.00208 0.00076 0.00285 1.92128 R13 2.90518 -0.00064 -0.00053 -0.00224 -0.00281 2.90237 R14 2.69529 -0.00192 0.00099 -0.00558 -0.00459 2.69070 R15 2.07746 -0.00002 -0.00117 -0.00258 -0.00375 2.07371 R16 1.83099 0.00032 0.00068 0.00151 0.00219 1.83318 R17 2.69320 0.00297 0.00013 0.00448 0.00462 2.69782 R18 1.83309 0.00068 -0.00077 -0.00097 -0.00174 1.83135 R19 2.88417 -0.00116 0.00192 0.00265 0.00457 2.88874 R20 2.30404 0.00326 -0.00173 -0.00113 -0.00285 2.30119 R21 2.89180 0.00090 -0.00144 -0.00059 -0.00203 2.88978 R22 2.07308 0.00014 -0.00105 -0.00219 -0.00325 2.06983 R23 1.82905 0.00307 -0.00011 0.00441 0.00430 1.83335 R24 2.07287 -0.00106 0.00116 0.00037 0.00153 2.07439 R25 2.06528 0.00070 -0.00064 0.00012 -0.00053 2.06476 R26 2.06855 -0.00014 -0.00022 -0.00038 -0.00060 2.06794 R27 2.69077 -0.00157 0.00099 0.00021 0.00120 2.69197 R28 2.08492 -0.00015 0.00030 0.00093 0.00123 2.08615 R29 2.06984 0.00039 -0.00023 -0.00011 -0.00034 2.06950 R30 1.82993 0.00045 -0.00020 -0.00000 -0.00020 1.82973 A1 1.91849 0.00078 -0.00109 0.00533 0.00412 1.92261 A2 1.90547 0.00215 -0.00469 0.00003 -0.00462 1.90085 A3 1.91170 -0.00119 0.00042 -0.00144 -0.00102 1.91068 A4 1.97574 -0.00253 0.00467 0.00068 0.00542 1.98116 A5 1.87644 0.00053 0.00106 -0.00036 0.00071 1.87715 A6 1.87467 0.00019 -0.00027 -0.00459 -0.00493 1.86975 A7 1.93561 0.00081 -0.00095 -0.00025 -0.00129 1.93432 A8 1.86938 0.00027 -0.00442 -0.00925 -0.01364 1.85574 A9 1.90138 -0.00087 0.00145 -0.00150 -0.00001 1.90137 A10 1.95511 -0.00117 0.00523 0.00699 0.01221 1.96732 A11 1.88625 0.00040 0.00084 0.00403 0.00492 1.89117 A12 1.91569 0.00057 -0.00224 -0.00028 -0.00265 1.91305 A13 1.92988 -0.00063 0.00074 -0.00152 -0.00100 1.92887 A14 1.89308 0.00081 -0.00210 -0.00145 -0.00349 1.88959 A15 1.90984 0.00066 -0.00389 -0.00086 -0.00469 1.90515 A16 1.87636 0.00015 0.00215 0.00168 0.00391 1.88027 A17 1.90322 -0.00014 -0.00124 -0.00310 -0.00434 1.89888 A18 1.95147 -0.00087 0.00450 0.00528 0.00974 1.96121 A19 2.13085 0.00320 -0.00414 -0.00140 -0.00640 2.12444 A20 2.03638 -0.00105 0.00100 0.00105 0.00118 2.03755 A21 2.11037 -0.00211 0.00585 0.00495 0.00994 2.12031 A22 1.96008 -0.00124 0.00117 0.00261 0.00355 1.96362 A23 1.87189 0.00169 0.00706 0.01998 0.02728 1.89917 A24 1.91680 -0.00019 0.00455 0.00645 0.01107 1.92787 A25 1.93222 -0.00088 -0.00471 -0.01986 -0.02467 1.90755 A26 1.90563 0.00106 0.00082 0.01056 0.01102 1.91665 A27 1.87519 -0.00042 -0.00912 -0.02080 -0.03018 1.84501 A28 1.88692 -0.00073 -0.00147 -0.00020 -0.00167 1.88526 A29 2.01158 0.00009 -0.00115 -0.00111 -0.00245 2.00913 A30 1.88616 -0.00190 0.00764 0.01053 0.01817 1.90433 A31 1.99715 0.00176 -0.00227 -0.00274 -0.00504 1.99211 A32 2.15135 -0.00041 -0.00030 -0.00017 -0.00050 2.15084 A33 2.13393 -0.00131 0.00234 0.00313 0.00544 2.13937 A34 1.89540 0.00052 -0.00684 -0.01530 -0.02241 1.87299 A35 2.02275 -0.00127 0.00769 0.01125 0.01897 2.04173 A36 1.87644 -0.00009 -0.00334 -0.00450 -0.00789 1.86854 A37 1.99708 0.00019 0.00230 0.00444 0.00698 2.00405 A38 1.82007 -0.00035 0.00124 -0.00120 -0.00015 1.81992 A39 1.83602 0.00108 -0.00178 0.00443 0.00266 1.83868 A40 1.89106 -0.00395 -0.00364 -0.03372 -0.03736 1.85370 A41 1.86977 0.00280 -0.00764 -0.00124 -0.00889 1.86088 A42 1.92072 -0.00195 0.00646 0.00208 0.00850 1.92922 A43 1.99616 -0.00114 0.00126 -0.00110 0.00007 1.99623 A44 1.86680 0.00016 -0.00155 -0.00117 -0.00267 1.86414 A45 1.89396 0.00017 -0.00244 -0.00018 -0.00267 1.89129 A46 1.91148 0.00013 0.00347 0.00147 0.00482 1.91630 A47 1.85707 0.00185 -0.00257 -0.00003 -0.00261 1.85447 A48 1.87862 -0.00007 -0.00018 -0.00281 -0.00300 1.87561 A49 1.95028 -0.00022 0.00171 0.00372 0.00542 1.95570 A50 1.94414 -0.00040 -0.00057 -0.00028 -0.00087 1.94328 A51 1.95954 -0.00117 0.00134 0.00041 0.00175 1.96130 A52 1.87354 0.00003 0.00024 -0.00108 -0.00084 1.87270 A53 1.88929 -0.00136 0.00219 0.00138 0.00356 1.89286 D1 0.87630 0.00013 -0.00244 -0.01800 -0.02051 0.85579 D2 -1.26192 0.00091 -0.00543 -0.02045 -0.02592 -1.28784 D3 2.95024 0.00056 -0.00107 -0.01413 -0.01526 2.93498 D4 3.05323 -0.00107 -0.00050 -0.01352 -0.01405 3.03917 D5 0.91501 -0.00029 -0.00350 -0.01597 -0.01947 0.89554 D6 -1.15602 -0.00064 0.00086 -0.00965 -0.00880 -1.16482 D7 -1.18172 -0.00027 -0.00333 -0.01987 -0.02321 -1.20493 D8 2.96325 0.00051 -0.00633 -0.02232 -0.02863 2.93462 D9 0.89222 0.00016 -0.00197 -0.01600 -0.01796 0.87426 D10 -0.94740 0.00107 0.00364 0.01715 0.02083 -0.92657 D11 -3.00082 0.00077 0.00185 0.01685 0.01875 -2.98207 D12 1.14929 0.00093 0.00006 0.01182 0.01189 1.16117 D13 -3.08324 -0.00051 0.00722 0.01270 0.01993 -3.06330 D14 1.14653 -0.00082 0.00544 0.01240 0.01786 1.16438 D15 -0.98655 -0.00066 0.00364 0.00736 0.01099 -0.97556 D16 1.13235 0.00040 0.00415 0.01822 0.02236 1.15471 D17 -0.92108 0.00009 0.00237 0.01792 0.02028 -0.90080 D18 -3.05415 0.00025 0.00058 0.01288 0.01341 -3.04074 D19 2.34762 -0.00086 0.04968 0.07163 0.12127 2.46889 D20 -0.68144 -0.00102 0.02776 0.02524 0.05316 -0.62828 D21 -1.79249 -0.00003 0.04809 0.07899 0.12693 -1.66556 D22 1.46164 -0.00019 0.02616 0.03260 0.05882 1.52045 D23 0.27614 -0.00073 0.05194 0.07593 0.12775 0.40388 D24 -2.75292 -0.00090 0.03001 0.02954 0.05963 -2.69329 D25 -0.89191 0.00010 -0.00717 -0.00419 -0.01135 -0.90326 D26 1.23464 -0.00062 -0.00758 -0.01382 -0.02139 1.21325 D27 -3.01595 -0.00027 -0.01213 -0.02397 -0.03598 -3.05193 D28 1.19570 0.00021 -0.00991 -0.01143 -0.02141 1.17429 D29 -2.96093 -0.00052 -0.01033 -0.02106 -0.03145 -2.99238 D30 -0.92834 -0.00017 -0.01487 -0.03121 -0.04604 -0.97437 D31 -2.97495 0.00045 -0.00890 -0.00473 -0.01363 -2.98859 D32 -0.84840 -0.00028 -0.00932 -0.01436 -0.02367 -0.87207 D33 1.18419 0.00007 -0.01387 -0.02451 -0.03826 1.14593 D34 -2.85728 0.00031 -0.08431 -0.14118 -0.22563 -3.08291 D35 1.29988 -0.00015 -0.08343 -0.13899 -0.22232 1.07756 D36 -0.79555 -0.00027 -0.08637 -0.14841 -0.23474 -1.03029 D37 1.07802 -0.00089 0.00331 0.00770 0.01102 1.08904 D38 -3.14151 -0.00018 0.00247 0.00610 0.00858 -3.13293 D39 -1.02263 -0.00122 0.00845 0.01168 0.02015 -1.00247 D40 -3.11210 -0.00060 0.07611 0.11161 0.18764 -2.92446 D41 1.08381 -0.00038 0.07517 0.11327 0.18857 1.27238 D42 -1.00460 0.00021 0.07272 0.11288 0.18556 -0.81904 D43 -3.09040 -0.00106 -0.00002 -0.03882 -0.03902 -3.12942 D44 0.01010 -0.00004 -0.00859 -0.03272 -0.04146 -0.03136 D45 -0.06604 -0.00081 0.02230 0.00924 0.03169 -0.03435 D46 3.03447 0.00021 0.01373 0.01534 0.02925 3.06371 D47 0.93746 0.00033 0.01055 0.02239 0.03276 0.97022 D48 -1.33872 0.00067 0.00701 0.02068 0.02768 -1.31105 D49 2.89710 0.00013 0.00694 0.01145 0.01842 2.91552 D50 -1.15435 -0.00038 0.00401 0.00892 0.01284 -1.14151 D51 2.85265 -0.00004 0.00048 0.00721 0.00776 2.86041 D52 0.80530 -0.00058 0.00040 -0.00202 -0.00150 0.80380 D53 3.06786 0.00001 0.01763 0.03973 0.05730 3.12516 D54 0.79168 0.00034 0.01410 0.03803 0.05221 0.84389 D55 -1.25568 -0.00019 0.01402 0.02879 0.04295 -1.21273 D56 -1.79908 0.00213 0.14007 0.32097 0.46105 -1.33803 D57 0.34482 0.00116 0.14325 0.32498 0.46763 0.81244 D58 2.42426 0.00168 0.13568 0.31381 0.45007 2.87434 D59 -1.05207 -0.00066 -0.00789 -0.02485 -0.03251 -1.08458 D60 1.23808 -0.00179 -0.00140 -0.01925 -0.02057 1.21751 D61 -3.04891 -0.00061 -0.00167 -0.01251 -0.01405 -3.06296 D62 2.13979 0.00073 0.00394 0.01856 0.02254 2.16233 D63 -2.11988 0.00147 0.00132 0.01757 0.01881 -2.10107 D64 0.04025 -0.00075 0.01171 0.02034 0.03207 0.07232 D65 -0.96118 -0.00030 0.01245 0.01262 0.02512 -0.93606 D66 1.06234 0.00043 0.00982 0.01163 0.02139 1.08373 D67 -3.06072 -0.00178 0.02022 0.01440 0.03465 -3.02607 D68 -2.92753 -0.00051 0.01878 0.00447 0.02321 -2.90433 D69 -0.84173 -0.00003 0.01664 0.00266 0.01927 -0.82245 D70 1.21113 -0.00017 0.01779 0.00172 0.01947 1.23060 D71 1.12900 -0.00026 0.01934 0.01188 0.03121 1.16021 D72 -3.06838 0.00023 0.01720 0.01008 0.02728 -3.04110 D73 -1.01553 0.00009 0.01835 0.00913 0.02747 -0.98805 D74 -0.85782 -0.00060 0.01779 0.00839 0.02623 -0.83159 D75 1.22799 -0.00012 0.01565 0.00659 0.02229 1.25028 D76 -3.00234 -0.00025 0.01680 0.00565 0.02249 -2.97985 D77 -3.09075 0.00024 0.00297 0.00529 0.00827 -3.08248 D78 1.14982 -0.00055 0.00503 0.00883 0.01385 1.16367 D79 -0.95205 0.00050 0.00419 0.01013 0.01432 -0.93773 Item Value Threshold Converged? Maximum Force 0.004661 0.002500 NO RMS Force 0.001158 0.001667 YES Maximum Displacement 0.500181 0.010000 NO RMS Displacement 0.086530 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533573 0.000000 3 C 1.546196 2.525237 0.000000 4 N 1.452813 2.430366 2.508728 0.000000 5 C 2.531349 1.541146 2.876659 3.797012 0.000000 6 O 2.383987 1.444380 3.002928 2.690507 2.486123 7 O 2.450181 2.863138 1.434539 3.749393 2.387914 8 O 2.373359 3.715039 1.380047 2.942258 4.100828 9 C 2.472641 3.645524 3.391932 1.377803 4.933144 10 C 2.949915 2.558555 2.415466 4.263654 1.535867 11 O 2.999851 2.412032 3.493163 4.328312 1.423859 12 C 3.817861 4.771775 4.672304 2.440868 6.197634 13 O 2.817685 4.129005 3.616804 2.284801 5.178442 14 C 3.810588 3.292097 3.088745 4.835199 2.613157 15 O 4.821840 4.577989 3.738711 5.871523 3.777786 16 H 1.093488 2.160019 2.146217 2.059647 2.838762 17 H 2.156054 1.097378 3.464421 2.722513 2.155125 18 H 2.172084 2.809596 1.100298 2.736194 3.266029 19 H 2.115108 2.567699 3.015228 1.016697 4.033610 20 H 3.485404 2.182107 3.871641 4.598493 1.097359 21 H 3.234288 1.973335 3.867006 3.572352 2.665327 22 H 3.221970 4.438735 1.928573 3.741631 4.679519 23 H 3.869621 3.466680 3.298966 5.253994 2.132045 24 H 2.732435 2.678163 3.032159 4.117178 1.933854 25 H 4.435396 5.282281 5.477956 3.154611 6.707901 26 H 4.472567 5.592992 5.045614 3.171239 6.950074 27 H 4.010087 4.697832 4.865780 2.558358 6.197738 28 H 4.441709 3.558681 4.009937 5.433907 2.749715 29 H 3.522483 3.129093 2.832606 4.266224 2.988557 30 H 5.486925 5.199934 4.401618 6.394553 4.529685 6 7 8 9 10 6 O 0.000000 7 O 3.555708 0.000000 8 O 4.258477 2.273394 0.000000 9 C 4.052680 4.644193 3.279480 0.000000 10 C 3.089937 1.427627 3.585036 5.392000 0.000000 11 O 3.699635 2.837205 4.405642 5.182399 2.414838 12 C 4.832391 6.015098 4.544011 1.528655 6.684731 13 O 4.853237 4.677917 3.189152 1.217738 5.599692 14 C 3.120960 2.491923 4.296075 6.090601 1.529205 15 O 4.479344 2.919191 4.650672 7.019979 2.363713 16 H 3.330209 2.723635 2.537071 2.541597 3.378830 17 H 2.086711 3.804365 4.497643 3.724140 3.484697 18 H 2.722019 2.070216 2.066627 3.777020 2.653803 19 H 2.272440 4.240206 3.647736 2.096479 4.518935 20 H 2.730644 3.343485 5.152248 5.796203 2.169281 21 H 0.970078 4.195972 5.169685 4.900778 3.431052 22 H 4.812037 2.554346 0.969108 4.091582 3.871539 23 H 4.108750 2.002224 4.273989 6.303432 1.095307 24 H 4.016170 2.352714 3.711677 4.819923 2.441565 25 H 5.479055 6.738348 5.347811 2.121726 7.368581 26 H 5.618209 6.430512 4.658080 2.168513 7.251676 27 H 4.448956 6.221847 4.980344 2.217004 6.710058 28 H 3.270641 3.399114 5.291590 6.751792 2.137862 29 H 2.571947 2.777046 4.046567 5.550285 2.189834 30 H 4.854079 3.778477 5.297303 7.574788 3.217488 11 12 13 14 15 11 O 0.000000 12 C 6.570197 0.000000 13 O 5.117242 2.413347 0.000000 14 C 3.804327 7.179725 6.525985 0.000000 15 O 4.724530 8.139786 7.343262 1.424530 0.000000 16 H 2.752518 4.033775 2.409852 4.530444 5.441970 17 H 2.568810 4.751850 4.164387 4.290510 5.601882 18 H 4.209474 4.801820 4.275780 2.732549 3.389700 19 H 4.809957 2.588653 3.191681 4.802287 5.921755 20 H 2.019355 6.952082 6.132483 2.796744 4.015579 21 H 3.899831 5.604527 5.695955 3.314220 4.725310 22 H 5.074677 5.217894 4.041272 4.352907 4.428591 23 H 2.523369 7.661054 6.370050 2.103535 2.440979 24 H 0.970165 6.292682 4.590525 3.952577 4.699247 25 H 6.919185 1.097722 2.668495 7.981391 9.001520 26 H 7.325948 1.092623 2.776634 7.695188 8.519087 27 H 6.768209 1.094308 3.320668 7.005793 8.035885 28 H 3.971421 7.789366 7.243377 1.103944 2.095853 29 H 4.303949 6.480536 6.147634 1.095132 2.101492 30 H 5.587413 8.578103 7.999936 1.959581 0.968252 16 17 18 19 20 16 H 0.000000 17 H 2.418483 0.000000 18 H 3.054152 3.836086 0.000000 19 H 2.934265 2.859515 2.883605 0.000000 20 H 3.844155 2.532457 4.076408 4.656836 0.000000 21 H 4.075429 2.324171 3.576904 3.091802 2.502506 22 H 3.479344 5.315228 2.253646 4.317796 5.684098 23 H 4.085247 4.252504 3.637018 5.576699 2.524650 24 H 2.282088 2.980379 3.920952 4.759619 2.801695 25 H 4.454934 5.044193 5.724492 3.356608 7.424062 26 H 4.673270 5.697842 5.129774 3.358751 7.768233 27 H 4.463134 4.691616 4.778468 2.257886 6.829082 28 H 5.147399 4.398025 3.669327 5.291500 2.479729 29 H 4.430072 4.165567 2.139787 4.075995 3.255996 30 H 6.208373 6.228918 3.847808 6.317679 4.652662 21 22 23 24 25 21 H 0.000000 22 H 5.703889 0.000000 23 H 4.327393 4.478038 0.000000 24 H 4.416183 4.380921 2.550823 0.000000 25 H 6.166906 6.093358 8.301853 6.673911 0.000000 26 H 6.446864 5.191331 8.215946 6.945636 1.758532 27 H 5.138379 5.599635 7.746856 6.619582 1.777460 28 H 3.130586 5.423347 2.479537 4.360935 8.528940 29 H 2.901328 4.099920 3.039142 4.411307 7.345205 30 H 5.032611 4.991968 3.363746 5.613013 9.487354 26 27 28 29 30 26 H 0.000000 27 H 1.789191 0.000000 28 H 8.401300 7.525135 0.000000 29 H 6.960732 6.207247 1.771146 0.000000 30 H 8.922603 8.378283 2.387804 2.319894 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711459 -0.227684 0.238164 2 6 0 0.150358 -1.439619 -0.136443 3 6 0 0.104026 1.076113 0.077484 4 7 0 -1.928173 -0.251811 -0.555365 5 6 0 1.517501 -1.379959 0.572424 6 8 0 0.267305 -1.425263 -1.576008 7 8 0 1.338152 0.989950 0.803716 8 8 0 -0.629018 2.113942 0.616082 9 6 0 -3.146469 0.112250 -0.024746 10 6 0 2.229455 -0.035072 0.364365 11 8 0 1.322194 -1.598289 1.965824 12 6 0 -4.312964 0.006305 -1.007015 13 8 0 -3.295873 0.444514 1.137220 14 6 0 2.863885 0.209521 -1.005358 15 8 0 3.715074 1.341716 -0.854047 16 1 0 -1.009778 -0.302869 1.287483 17 1 0 -0.364450 -2.354892 0.182127 18 1 0 0.329811 1.231771 -0.988090 19 1 0 -1.844533 -0.588666 -1.510984 20 1 0 2.162748 -2.199212 0.230844 21 1 0 0.764489 -2.213777 -1.844534 22 1 0 -0.228737 2.955905 0.351427 23 1 0 3.058626 0.003495 1.078986 24 1 0 0.969795 -0.768059 2.323250 25 1 0 -5.057235 -0.652226 -0.540763 26 1 0 -4.791498 0.979493 -1.140191 27 1 0 -4.045577 -0.411772 -1.982324 28 1 0 3.440406 -0.694088 -1.269572 29 1 0 2.110966 0.355543 -1.787089 30 1 0 4.093505 1.558352 -1.718553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0080020 0.3668112 0.3481340 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1153.2169727327 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.932194831 A.U. after 13 cycles Convg = 0.6829D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006142169 RMS 0.001524711 Step number 13 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.54D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00066 0.00242 0.00516 0.00540 0.00814 Eigenvalues --- 0.01280 0.01360 0.01392 0.01458 0.01511 Eigenvalues --- 0.02138 0.02307 0.02565 0.03132 0.03261 Eigenvalues --- 0.04273 0.04446 0.04643 0.05168 0.05250 Eigenvalues --- 0.05447 0.05711 0.06022 0.06084 0.06115 Eigenvalues --- 0.06759 0.07241 0.07491 0.07556 0.07585 Eigenvalues --- 0.08157 0.09329 0.10345 0.11069 0.11554 Eigenvalues --- 0.13528 0.14795 0.15895 0.15983 0.16011 Eigenvalues --- 0.16053 0.16066 0.16105 0.16383 0.16449 Eigenvalues --- 0.17483 0.17799 0.18898 0.19619 0.21412 Eigenvalues --- 0.22149 0.23462 0.25039 0.25600 0.25810 Eigenvalues --- 0.26686 0.27080 0.27868 0.29161 0.34188 Eigenvalues --- 0.34295 0.34397 0.34418 0.34482 0.34580 Eigenvalues --- 0.34655 0.34701 0.34794 0.35298 0.37959 Eigenvalues --- 0.38444 0.38858 0.41200 0.41752 0.42053 Eigenvalues --- 0.42910 0.45896 0.51239 0.51264 0.51429 Eigenvalues --- 0.51684 0.64208 0.68200 0.976211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.926 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.07214224 RMS(Int)= 0.00469886 Iteration 2 RMS(Cart)= 0.00526063 RMS(Int)= 0.00004291 Iteration 3 RMS(Cart)= 0.00002885 RMS(Int)= 0.00003998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003998 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89803 0.00320 0.00000 0.00765 0.00764 2.90567 R2 2.92189 -0.00158 0.00000 -0.00665 -0.00668 2.91521 R3 2.74542 -0.00276 0.00000 -0.00270 -0.00270 2.74272 R4 2.06639 0.00026 0.00000 -0.00013 -0.00013 2.06627 R5 2.91234 -0.00006 0.00000 0.00081 0.00081 2.91316 R6 2.72948 -0.00350 0.00000 -0.00876 -0.00876 2.72072 R7 2.07374 0.00036 0.00000 0.00113 0.00113 2.07487 R8 2.71089 0.00030 0.00000 -0.00271 -0.00271 2.70818 R9 2.60791 0.00342 0.00000 0.00597 0.00597 2.61388 R10 2.07926 0.00030 0.00000 0.00170 0.00170 2.08096 R11 2.60367 -0.00331 0.00000 -0.00462 -0.00462 2.59905 R12 1.92128 -0.00614 0.00000 -0.00658 -0.00658 1.91470 R13 2.90237 0.00022 0.00000 0.00380 0.00382 2.90619 R14 2.69070 -0.00055 0.00000 -0.00445 -0.00445 2.68625 R15 2.07371 0.00045 0.00000 0.00294 0.00294 2.07665 R16 1.83318 -0.00016 0.00000 0.00041 0.00041 1.83359 R17 2.69782 0.00398 0.00000 0.00526 0.00527 2.70309 R18 1.83135 0.00072 0.00000 0.00107 0.00107 1.83242 R19 2.88874 -0.00219 0.00000 -0.00270 -0.00270 2.88604 R20 2.30119 0.00424 0.00000 0.00424 0.00424 2.30543 R21 2.88978 0.00108 0.00000 0.00240 0.00240 2.89218 R22 2.06983 0.00019 0.00000 0.00057 0.00057 2.07040 R23 1.83335 0.00281 0.00000 0.00417 0.00417 1.83752 R24 2.07439 -0.00145 0.00000 -0.00291 -0.00291 2.07148 R25 2.06476 0.00087 0.00000 0.00178 0.00178 2.06653 R26 2.06794 -0.00010 0.00000 -0.00005 -0.00005 2.06789 R27 2.69197 -0.00220 0.00000 -0.00294 -0.00294 2.68903 R28 2.08615 -0.00014 0.00000 0.00044 0.00044 2.08659 R29 2.06950 0.00072 0.00000 0.00082 0.00082 2.07032 R30 1.82973 0.00062 0.00000 0.00060 0.00060 1.83033 A1 1.92261 0.00056 0.00000 0.00705 0.00707 1.92968 A2 1.90085 0.00255 0.00000 0.01664 0.01669 1.91754 A3 1.91068 -0.00115 0.00000 -0.00793 -0.00791 1.90278 A4 1.98116 -0.00299 0.00000 -0.01286 -0.01294 1.96822 A5 1.87715 0.00094 0.00000 0.00003 -0.00003 1.87713 A6 1.86975 0.00003 0.00000 -0.00371 -0.00373 1.86602 A7 1.93432 0.00162 0.00000 0.00757 0.00756 1.94188 A8 1.85574 0.00075 0.00000 -0.00046 -0.00042 1.85532 A9 1.90137 -0.00088 0.00000 -0.00730 -0.00733 1.89403 A10 1.96732 -0.00233 0.00000 -0.00978 -0.00979 1.95753 A11 1.89117 0.00008 0.00000 0.00445 0.00449 1.89566 A12 1.91305 0.00079 0.00000 0.00535 0.00536 1.91840 A13 1.92887 -0.00044 0.00000 -0.00488 -0.00494 1.92393 A14 1.88959 0.00176 0.00000 0.00327 0.00326 1.89285 A15 1.90515 0.00040 0.00000 0.01073 0.01076 1.91591 A16 1.88027 -0.00031 0.00000 -0.00314 -0.00312 1.87715 A17 1.89888 0.00001 0.00000 0.00157 0.00158 1.90046 A18 1.96121 -0.00144 0.00000 -0.00791 -0.00794 1.95327 A19 2.12444 0.00461 0.00000 0.00999 0.00997 2.13441 A20 2.03755 -0.00146 0.00000 0.00254 0.00252 2.04008 A21 2.12031 -0.00316 0.00000 -0.01212 -0.01213 2.10818 A22 1.96362 -0.00262 0.00000 -0.00616 -0.00619 1.95743 A23 1.89917 0.00235 0.00000 0.00333 0.00335 1.90252 A24 1.92787 -0.00090 0.00000 -0.01238 -0.01236 1.91551 A25 1.90755 -0.00024 0.00000 0.00246 0.00247 1.91002 A26 1.91665 0.00236 0.00000 0.00719 0.00710 1.92375 A27 1.84501 -0.00084 0.00000 0.00647 0.00645 1.85146 A28 1.88526 -0.00037 0.00000 -0.00107 -0.00107 1.88418 A29 2.00913 -0.00005 0.00000 0.00658 0.00659 2.01572 A30 1.90433 -0.00305 0.00000 -0.01165 -0.01165 1.89268 A31 1.99211 0.00277 0.00000 0.00652 0.00642 1.99854 A32 2.15084 -0.00059 0.00000 -0.00185 -0.00195 2.14889 A33 2.13937 -0.00214 0.00000 -0.00366 -0.00376 2.13561 A34 1.87299 0.00150 0.00000 0.00847 0.00844 1.88143 A35 2.04173 -0.00195 0.00000 -0.01186 -0.01189 2.02983 A36 1.86854 -0.00014 0.00000 0.00427 0.00431 1.87285 A37 2.00405 -0.00063 0.00000 -0.00651 -0.00652 1.99753 A38 1.81992 -0.00012 0.00000 -0.00292 -0.00294 1.81699 A39 1.83868 0.00153 0.00000 0.01014 0.01018 1.84886 A40 1.85370 -0.00015 0.00000 -0.00558 -0.00558 1.84811 A41 1.86088 0.00378 0.00000 0.02030 0.02031 1.88118 A42 1.92922 -0.00282 0.00000 -0.01585 -0.01594 1.91328 A43 1.99623 -0.00124 0.00000 -0.00572 -0.00586 1.99037 A44 1.86414 0.00027 0.00000 0.00366 0.00374 1.86787 A45 1.89129 0.00012 0.00000 0.00645 0.00640 1.89769 A46 1.91630 0.00016 0.00000 -0.00678 -0.00699 1.90931 A47 1.85447 0.00288 0.00000 0.00923 0.00922 1.86369 A48 1.87561 -0.00014 0.00000 -0.00012 -0.00013 1.87548 A49 1.95570 -0.00040 0.00000 -0.00373 -0.00372 1.95198 A50 1.94328 -0.00068 0.00000 0.00015 0.00013 1.94341 A51 1.96130 -0.00175 0.00000 -0.00357 -0.00356 1.95774 A52 1.87270 0.00011 0.00000 -0.00187 -0.00187 1.87083 A53 1.89286 -0.00178 0.00000 -0.00616 -0.00616 1.88670 D1 0.85579 0.00049 0.00000 -0.00499 -0.00508 0.85072 D2 -1.28784 0.00189 0.00000 0.00277 0.00269 -1.28515 D3 2.93498 0.00101 0.00000 0.00048 0.00039 2.93538 D4 3.03917 -0.00115 0.00000 -0.00499 -0.00495 3.03423 D5 0.89554 0.00026 0.00000 0.00278 0.00283 0.89837 D6 -1.16482 -0.00062 0.00000 0.00049 0.00053 -1.16429 D7 -1.20493 -0.00031 0.00000 -0.00443 -0.00445 -1.20938 D8 2.93462 0.00110 0.00000 0.00333 0.00333 2.93795 D9 0.87426 0.00022 0.00000 0.00104 0.00103 0.87529 D10 -0.92657 0.00118 0.00000 0.00699 0.00697 -0.91959 D11 -2.98207 0.00076 0.00000 0.01162 0.01162 -2.97045 D12 1.16117 0.00118 0.00000 0.01267 0.01264 1.17381 D13 -3.06330 -0.00043 0.00000 -0.01080 -0.01078 -3.07408 D14 1.16438 -0.00086 0.00000 -0.00617 -0.00613 1.15825 D15 -0.97556 -0.00044 0.00000 -0.00512 -0.00511 -0.98067 D16 1.15471 0.00068 0.00000 0.00143 0.00142 1.15612 D17 -0.90080 0.00026 0.00000 0.00606 0.00607 -0.89473 D18 -3.04074 0.00067 0.00000 0.00711 0.00709 -3.03365 D19 2.46889 -0.00142 0.00000 -0.14293 -0.14288 2.32602 D20 -0.62828 -0.00125 0.00000 -0.15287 -0.15286 -0.78113 D21 -1.66556 -0.00087 0.00000 -0.13037 -0.13040 -1.79596 D22 1.52045 -0.00070 0.00000 -0.14032 -0.14038 1.38007 D23 0.40388 -0.00144 0.00000 -0.14036 -0.14033 0.26355 D24 -2.69329 -0.00126 0.00000 -0.15031 -0.15031 -2.84360 D25 -0.90326 0.00034 0.00000 0.01678 0.01679 -0.88648 D26 1.21325 -0.00004 0.00000 0.01818 0.01819 1.23144 D27 -3.05193 -0.00019 0.00000 0.02100 0.02097 -3.03096 D28 1.17429 0.00086 0.00000 0.01490 0.01489 1.18918 D29 -2.99238 0.00048 0.00000 0.01629 0.01629 -2.97608 D30 -0.97437 0.00033 0.00000 0.01911 0.01908 -0.95530 D31 -2.98859 0.00041 0.00000 0.01843 0.01842 -2.97017 D32 -0.87207 0.00003 0.00000 0.01983 0.01982 -0.85225 D33 1.14593 -0.00012 0.00000 0.02264 0.02260 1.16853 D34 -3.08291 0.00112 0.00000 -0.00603 -0.00602 -3.08893 D35 1.07756 0.00001 0.00000 -0.00922 -0.00923 1.06833 D36 -1.03029 0.00090 0.00000 -0.01214 -0.01215 -1.04244 D37 1.08904 -0.00134 0.00000 -0.00589 -0.00587 1.08317 D38 -3.13293 0.00035 0.00000 -0.00656 -0.00654 -3.13947 D39 -1.00247 -0.00157 0.00000 -0.01709 -0.01707 -1.01954 D40 -2.92446 -0.00119 0.00000 -0.04834 -0.04836 -2.97282 D41 1.27238 -0.00146 0.00000 -0.04258 -0.04254 1.22984 D42 -0.81904 -0.00040 0.00000 -0.03769 -0.03771 -0.85675 D43 -3.12942 -0.00087 0.00000 -0.03818 -0.03816 3.11560 D44 -0.03136 -0.00011 0.00000 -0.01281 -0.01278 -0.04413 D45 -0.03435 -0.00100 0.00000 -0.02736 -0.02740 -0.06175 D46 3.06371 -0.00023 0.00000 -0.00200 -0.00201 3.06170 D47 0.97022 -0.00008 0.00000 -0.01535 -0.01536 0.95486 D48 -1.31105 0.00104 0.00000 -0.00408 -0.00405 -1.31509 D49 2.91552 0.00039 0.00000 -0.01291 -0.01287 2.90265 D50 -1.14151 -0.00117 0.00000 -0.01722 -0.01724 -1.15875 D51 2.86041 -0.00005 0.00000 -0.00595 -0.00593 2.85449 D52 0.80380 -0.00070 0.00000 -0.01478 -0.01475 0.78905 D53 3.12516 -0.00135 0.00000 -0.03042 -0.03048 3.09468 D54 0.84389 -0.00023 0.00000 -0.01914 -0.01916 0.82473 D55 -1.21273 -0.00088 0.00000 -0.02798 -0.02799 -1.24072 D56 -1.33803 -0.00063 0.00000 -0.18416 -0.18415 -1.52219 D57 0.81244 -0.00251 0.00000 -0.18808 -0.18808 0.62436 D58 2.87434 -0.00031 0.00000 -0.17485 -0.17486 2.69947 D59 -1.08458 -0.00072 0.00000 0.00265 0.00271 -1.08187 D60 1.21751 -0.00258 0.00000 -0.01153 -0.01153 1.20598 D61 -3.06296 -0.00112 0.00000 -0.00433 -0.00430 -3.06727 D62 2.16233 0.00071 0.00000 0.00338 0.00342 2.16575 D63 -2.10107 0.00171 0.00000 0.01096 0.01085 -2.09022 D64 0.07232 -0.00130 0.00000 -0.01531 -0.01525 0.05707 D65 -0.93606 -0.00009 0.00000 -0.02185 -0.02179 -0.95785 D66 1.08373 0.00091 0.00000 -0.01426 -0.01437 1.06936 D67 -3.02607 -0.00210 0.00000 -0.04053 -0.04047 -3.06654 D68 -2.90433 -0.00061 0.00000 -0.02923 -0.02920 -2.93353 D69 -0.82245 0.00004 0.00000 -0.02429 -0.02424 -0.84669 D70 1.23060 -0.00013 0.00000 -0.02875 -0.02870 1.20189 D71 1.16021 -0.00033 0.00000 -0.02389 -0.02394 1.13627 D72 -3.04110 0.00032 0.00000 -0.01894 -0.01898 -3.06008 D73 -0.98805 0.00015 0.00000 -0.02340 -0.02344 -1.01149 D74 -0.83159 -0.00083 0.00000 -0.02342 -0.02342 -0.85501 D75 1.25028 -0.00018 0.00000 -0.01847 -0.01847 1.23182 D76 -2.97985 -0.00035 0.00000 -0.02293 -0.02293 -3.00278 D77 -3.08248 0.00028 0.00000 0.00992 0.00992 -3.07255 D78 1.16367 -0.00088 0.00000 0.00459 0.00458 1.16825 D79 -0.93773 0.00067 0.00000 0.00936 0.00936 -0.92838 Item Value Threshold Converged? Maximum Force 0.006142 0.002500 NO RMS Force 0.001525 0.001667 YES Maximum Displacement 0.424781 0.010000 NO RMS Displacement 0.072632 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537617 0.000000 3 C 1.542663 2.531864 0.000000 4 N 1.451386 2.446956 2.493896 0.000000 5 C 2.541621 1.541576 2.893946 3.812362 0.000000 6 O 2.383264 1.439745 3.006516 2.711475 2.474583 7 O 2.441882 2.860392 1.433106 3.734997 2.399170 8 O 2.375682 3.724245 1.383207 2.927013 4.118375 9 C 2.476095 3.617304 3.443828 1.375360 4.920333 10 C 2.946023 2.555285 2.421656 4.261837 1.537891 11 O 3.023562 2.413393 3.522557 4.353466 1.421503 12 C 3.820637 4.774775 4.679878 2.442676 6.204768 13 O 2.825286 4.063233 3.733009 2.283352 5.137848 14 C 3.795282 3.279488 3.084543 4.821359 2.606384 15 O 4.793082 4.562008 3.711845 5.832044 3.783008 16 H 1.093422 2.157716 2.143063 2.055618 2.845959 17 H 2.154606 1.097974 3.465565 2.736032 2.159285 18 H 2.177582 2.832165 1.101199 2.730697 3.293834 19 H 2.112638 2.639545 2.938720 1.013216 4.083044 20 H 3.488914 2.174630 3.882589 4.606387 1.098914 21 H 3.234440 1.968670 3.870669 3.596847 2.646676 22 H 3.222775 4.442231 1.924101 3.741952 4.677739 23 H 3.866162 3.466021 3.301438 5.251408 2.137275 24 H 2.872146 2.767969 3.110753 4.269867 1.929512 25 H 4.462711 5.271177 5.518769 3.168151 6.714297 26 H 4.451273 5.591650 5.042026 3.159601 6.944758 27 H 4.007554 4.735739 4.812903 2.556788 6.227609 28 H 4.443477 3.563851 4.017124 5.443903 2.748406 29 H 3.493733 3.094066 2.830169 4.238325 2.964017 30 H 5.445592 5.171138 4.366303 6.338964 4.525258 6 7 8 9 10 6 O 0.000000 7 O 3.547704 0.000000 8 O 4.269488 2.272160 0.000000 9 C 4.045230 4.675868 3.366730 0.000000 10 C 3.080868 1.430416 3.590616 5.405767 0.000000 11 O 3.689119 2.860572 4.437601 5.168663 2.416748 12 C 4.848696 6.016907 4.559309 1.527226 6.690216 13 O 4.822944 4.759101 3.392635 1.219982 5.628992 14 C 3.099491 2.490115 4.296602 6.106409 1.530474 15 O 4.446411 2.911350 4.625600 7.032473 2.371664 16 H 3.325257 2.715320 2.536464 2.523708 3.372104 17 H 2.086961 3.800532 4.498454 3.648987 3.484649 18 H 2.745373 2.070799 2.064669 3.843617 2.669943 19 H 2.340254 4.187671 3.552426 2.084440 4.507143 20 H 2.699434 3.357069 5.166301 5.764782 2.177407 21 H 0.970293 4.187292 5.179717 4.881024 3.419558 22 H 4.826480 2.525113 0.969675 4.211813 3.853427 23 H 4.101807 2.002578 4.272555 6.313216 1.095607 24 H 4.075008 2.344087 3.801455 4.971345 2.369521 25 H 5.445727 6.776842 5.428938 2.134636 7.384296 26 H 5.669459 6.412538 4.640162 2.156398 7.252243 27 H 4.485869 6.179208 4.908382 2.211672 6.696211 28 H 3.270168 3.400007 5.300105 6.769607 2.139036 29 H 2.525747 2.779548 4.057089 5.562891 2.188647 30 H 4.805262 3.767881 5.266124 7.576218 3.221307 11 12 13 14 15 11 O 0.000000 12 C 6.583663 0.000000 13 O 5.058770 2.411502 0.000000 14 C 3.799761 7.178397 6.571047 0.000000 15 O 4.740627 8.114791 7.413575 1.422973 0.000000 16 H 2.778335 4.029256 2.373486 4.515971 5.420770 17 H 2.567834 4.737414 4.011188 4.283663 5.594108 18 H 4.243165 4.818418 4.406341 2.735898 3.351593 19 H 4.876255 2.581204 3.182995 4.759758 5.828173 20 H 2.023284 6.946685 6.064694 2.786360 4.026520 21 H 3.877495 5.621051 5.637356 3.292480 4.697341 22 H 5.080726 5.266717 4.283053 4.339537 4.379429 23 H 2.525099 7.664030 6.392799 2.112643 2.471665 24 H 0.972372 6.458330 4.721898 3.887392 4.620802 25 H 6.955336 1.096180 2.690588 7.967901 8.980845 26 H 7.299711 1.093563 2.755384 7.719397 8.514780 27 H 6.817899 1.094281 3.318209 6.965848 7.945761 28 H 3.962982 7.805906 7.267976 1.104175 2.094766 29 H 4.285739 6.470852 6.197176 1.095566 2.098020 30 H 5.595158 8.536509 8.065698 1.954317 0.968568 16 17 18 19 20 16 H 0.000000 17 H 2.408970 0.000000 18 H 3.057537 3.854314 0.000000 19 H 2.946391 2.972483 2.792139 0.000000 20 H 3.851137 2.536275 4.094631 4.710223 0.000000 21 H 4.070195 2.328358 3.600889 3.183152 2.459462 22 H 3.471811 5.312578 2.252333 4.224717 5.679585 23 H 4.078513 4.256499 3.647233 5.568812 2.548010 24 H 2.454034 3.091905 3.987215 4.921492 2.782662 25 H 4.505757 5.008808 5.750620 3.350945 7.401348 26 H 4.610374 5.667784 5.165052 3.347179 7.760964 27 H 4.471519 4.756456 4.715923 2.247937 6.857916 28 H 5.146360 4.411719 3.688532 5.298387 2.473272 29 H 4.403795 4.132068 2.151066 4.002519 3.215746 30 H 6.176523 6.207936 3.797720 6.198443 4.650333 21 22 23 24 25 21 H 0.000000 22 H 5.714725 0.000000 23 H 4.318410 4.444430 0.000000 24 H 4.449178 4.411927 2.410589 0.000000 25 H 6.120654 6.201821 8.324428 6.892839 0.000000 26 H 6.501961 5.226098 8.203231 7.054276 1.760483 27 H 5.196657 5.540334 7.734425 6.795192 1.780283 28 H 3.128454 5.414866 2.481456 4.284242 8.519761 29 H 2.853934 4.115560 3.046037 4.379046 7.308504 30 H 4.989486 4.944873 3.392876 5.536079 9.438855 26 27 28 29 30 26 H 0.000000 27 H 1.785531 0.000000 28 H 8.446234 7.525494 0.000000 29 H 6.997973 6.145819 1.770460 0.000000 30 H 8.917378 8.260822 2.383827 2.307760 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709324 -0.204439 -0.206115 2 6 0 -0.133567 -1.401521 0.263774 3 6 0 -0.124221 1.093104 -0.168774 4 7 0 1.923197 -0.115269 0.584507 5 6 0 -1.499797 -1.437505 -0.449373 6 8 0 -0.269218 -1.265039 1.690601 7 8 0 -1.349571 0.915967 -0.890532 8 8 0 0.592423 2.092230 -0.802358 9 6 0 3.160030 0.073036 0.013190 10 6 0 -2.229580 -0.085952 -0.373007 11 8 0 -1.301725 -1.791809 -1.811690 12 6 0 4.310355 0.176303 1.012442 13 8 0 3.335083 0.133794 -1.192638 14 6 0 -2.867384 0.265219 0.973186 15 8 0 -3.708722 1.390539 0.748110 16 1 0 1.016120 -0.369551 -1.242544 17 1 0 0.410089 -2.325455 0.026431 18 1 0 -0.359710 1.354716 0.874654 19 1 0 1.826712 -0.229150 1.586669 20 1 0 -2.124082 -2.231312 -0.016073 21 1 0 -0.757931 -2.035957 2.019713 22 1 0 0.143667 2.937582 -0.646580 23 1 0 -3.052014 -0.118312 -1.096132 24 1 0 -1.128039 -0.958110 -2.281037 25 1 0 5.051626 -0.587311 0.749720 26 1 0 4.801094 1.148017 0.908386 27 1 0 4.010015 0.030615 2.054566 28 1 0 -3.450130 -0.612850 1.302734 29 1 0 -2.112828 0.460575 1.743086 30 1 0 -4.074101 1.668453 1.600980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0038999 0.3657207 0.3475910 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1151.8706527576 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.933950108 A.U. after 15 cycles Convg = 0.6420D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003078337 RMS 0.000781468 Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.69D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00086 0.00240 0.00526 0.00624 0.00887 Eigenvalues --- 0.01267 0.01362 0.01393 0.01467 0.01487 Eigenvalues --- 0.02202 0.02316 0.02556 0.03075 0.03236 Eigenvalues --- 0.04291 0.04437 0.04688 0.05188 0.05250 Eigenvalues --- 0.05437 0.05715 0.06004 0.06058 0.06137 Eigenvalues --- 0.06675 0.07168 0.07315 0.07518 0.07563 Eigenvalues --- 0.08100 0.09269 0.10337 0.11117 0.11599 Eigenvalues --- 0.13564 0.14759 0.15754 0.15932 0.15993 Eigenvalues --- 0.16012 0.16064 0.16099 0.16406 0.16432 Eigenvalues --- 0.17054 0.17736 0.18972 0.19568 0.21441 Eigenvalues --- 0.21913 0.22161 0.24932 0.25352 0.25735 Eigenvalues --- 0.26536 0.27076 0.27751 0.28408 0.34184 Eigenvalues --- 0.34294 0.34401 0.34420 0.34477 0.34552 Eigenvalues --- 0.34651 0.34684 0.34735 0.35234 0.37626 Eigenvalues --- 0.38343 0.38741 0.41213 0.41402 0.42012 Eigenvalues --- 0.42436 0.45490 0.51239 0.51264 0.51377 Eigenvalues --- 0.51435 0.62718 0.67332 0.972411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.667 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21162 -0.21162 Cosine: 0.999 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.05460663 RMS(Int)= 0.01444793 Iteration 2 RMS(Cart)= 0.01377071 RMS(Int)= 0.00072155 Iteration 3 RMS(Cart)= 0.00070992 RMS(Int)= 0.00014738 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00014738 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90567 0.00006 0.00070 -0.00172 -0.00104 2.90463 R2 2.91521 -0.00151 -0.00061 -0.00331 -0.00393 2.91128 R3 2.74272 -0.00286 -0.00025 -0.00804 -0.00829 2.73444 R4 2.06627 -0.00005 -0.00001 0.00042 0.00040 2.06667 R5 2.91316 -0.00012 0.00007 0.00003 0.00011 2.91326 R6 2.72072 -0.00096 -0.00080 0.00197 0.00118 2.72190 R7 2.07487 -0.00005 0.00010 -0.00165 -0.00154 2.07333 R8 2.70818 0.00087 -0.00025 -0.00116 -0.00140 2.70678 R9 2.61388 0.00236 0.00054 0.01078 0.01132 2.62521 R10 2.08096 -0.00006 0.00016 0.00023 0.00039 2.08135 R11 2.59905 -0.00223 -0.00042 -0.00234 -0.00276 2.59630 R12 1.91470 -0.00308 -0.00060 -0.00354 -0.00413 1.91057 R13 2.90619 -0.00018 0.00035 0.00073 0.00109 2.90728 R14 2.68625 0.00159 -0.00041 0.00538 0.00497 2.69122 R15 2.07665 -0.00001 0.00027 0.00019 0.00046 2.07710 R16 1.83359 -0.00032 0.00004 -0.00288 -0.00284 1.83074 R17 2.70309 0.00133 0.00048 0.00074 0.00124 2.70434 R18 1.83242 0.00043 0.00010 0.00149 0.00159 1.83401 R19 2.88604 -0.00202 -0.00025 -0.00617 -0.00641 2.87962 R20 2.30543 0.00236 0.00039 0.00244 0.00282 2.30825 R21 2.89218 0.00011 0.00022 0.00135 0.00157 2.89375 R22 2.07040 0.00012 0.00005 0.00189 0.00194 2.07234 R23 1.83752 0.00103 0.00038 -0.00184 -0.00146 1.83606 R24 2.07148 -0.00084 -0.00027 -0.00275 -0.00302 2.06846 R25 2.06653 0.00038 0.00016 0.00140 0.00156 2.06810 R26 2.06789 0.00008 -0.00000 0.00100 0.00100 2.06889 R27 2.68903 -0.00114 -0.00027 -0.00166 -0.00193 2.68710 R28 2.08659 -0.00026 0.00004 -0.00139 -0.00136 2.08523 R29 2.07032 0.00026 0.00007 -0.00006 0.00001 2.07034 R30 1.83033 0.00029 0.00005 0.00042 0.00048 1.83081 A1 1.92968 0.00023 0.00064 -0.00171 -0.00110 1.92859 A2 1.91754 0.00070 0.00152 -0.00353 -0.00200 1.91554 A3 1.90278 0.00000 -0.00072 0.01011 0.00940 1.91218 A4 1.96822 -0.00088 -0.00118 -0.00156 -0.00274 1.96548 A5 1.87713 0.00011 -0.00000 -0.00349 -0.00349 1.87363 A6 1.86602 -0.00017 -0.00034 0.00081 0.00046 1.86648 A7 1.94188 0.00038 0.00069 0.00088 0.00159 1.94347 A8 1.85532 0.00095 -0.00004 0.01745 0.01744 1.87276 A9 1.89403 -0.00043 -0.00067 0.00251 0.00183 1.89586 A10 1.95753 -0.00119 -0.00089 -0.01332 -0.01426 1.94328 A11 1.89566 -0.00003 0.00041 -0.00694 -0.00655 1.88911 A12 1.91840 0.00035 0.00049 0.00025 0.00058 1.91899 A13 1.92393 0.00003 -0.00045 -0.00052 -0.00101 1.92292 A14 1.89285 0.00019 0.00030 0.00484 0.00515 1.89800 A15 1.91591 0.00053 0.00098 0.00595 0.00695 1.92286 A16 1.87715 0.00010 -0.00028 -0.00525 -0.00552 1.87163 A17 1.90046 -0.00015 0.00014 0.00566 0.00577 1.90624 A18 1.95327 -0.00071 -0.00072 -0.01093 -0.01167 1.94160 A19 2.13441 0.00200 0.00091 0.01323 0.01310 2.14751 A20 2.04008 -0.00049 0.00023 -0.00798 -0.00880 2.03127 A21 2.10818 -0.00152 -0.00110 -0.00784 -0.00998 2.09819 A22 1.95743 -0.00055 -0.00056 -0.00459 -0.00518 1.95225 A23 1.90252 0.00013 0.00031 -0.01117 -0.01080 1.89172 A24 1.91551 -0.00030 -0.00113 -0.01277 -0.01389 1.90162 A25 1.91002 0.00034 0.00023 0.01484 0.01501 1.92503 A26 1.92375 0.00023 0.00065 -0.00041 0.00003 1.92378 A27 1.85146 0.00020 0.00059 0.01518 0.01563 1.86710 A28 1.88418 0.00037 -0.00010 0.00693 0.00683 1.89101 A29 2.01572 -0.00023 0.00060 -0.00035 0.00024 2.01596 A30 1.89268 -0.00159 -0.00106 -0.01772 -0.01878 1.87390 A31 1.99854 0.00149 0.00058 0.00375 0.00432 2.00286 A32 2.14889 -0.00001 -0.00018 0.00306 0.00286 2.15176 A33 2.13561 -0.00148 -0.00034 -0.00673 -0.00709 2.12852 A34 1.88143 -0.00012 0.00077 0.00893 0.00967 1.89110 A35 2.02983 -0.00078 -0.00108 -0.01292 -0.01401 2.01582 A36 1.87285 0.00025 0.00039 0.00757 0.00795 1.88080 A37 1.99753 0.00059 -0.00059 -0.00105 -0.00162 1.99591 A38 1.81699 -0.00025 -0.00027 -0.00035 -0.00067 1.81631 A39 1.84886 0.00037 0.00093 -0.00056 0.00041 1.84927 A40 1.84811 0.00157 -0.00051 0.02944 0.02894 1.87705 A41 1.88118 0.00185 0.00185 0.01380 0.01563 1.89681 A42 1.91328 -0.00171 -0.00145 -0.01275 -0.01426 1.89903 A43 1.99037 -0.00044 -0.00053 -0.00089 -0.00153 1.98884 A44 1.86787 0.00032 0.00034 0.00369 0.00409 1.87196 A45 1.89769 0.00004 0.00058 0.00516 0.00567 1.90336 A46 1.90931 0.00004 -0.00064 -0.00815 -0.00892 1.90039 A47 1.86369 0.00114 0.00084 0.00366 0.00450 1.86819 A48 1.87548 0.00003 -0.00001 -0.00002 -0.00005 1.87544 A49 1.95198 -0.00019 -0.00034 -0.00242 -0.00276 1.94922 A50 1.94341 -0.00022 0.00001 0.00267 0.00268 1.94608 A51 1.95774 -0.00084 -0.00032 -0.00371 -0.00403 1.95371 A52 1.87083 0.00009 -0.00017 -0.00004 -0.00021 1.87062 A53 1.88670 -0.00079 -0.00056 -0.00428 -0.00484 1.88186 D1 0.85072 0.00032 -0.00046 0.01217 0.01170 0.86241 D2 -1.28515 0.00094 0.00025 0.01670 0.01693 -1.26821 D3 2.93538 0.00024 0.00004 0.00575 0.00575 2.94113 D4 3.03423 -0.00014 -0.00045 0.00644 0.00601 3.04024 D5 0.89837 0.00048 0.00026 0.01098 0.01124 0.90961 D6 -1.16429 -0.00022 0.00005 0.00003 0.00006 -1.16423 D7 -1.20938 0.00005 -0.00040 0.01128 0.01088 -1.19850 D8 2.93795 0.00067 0.00030 0.01581 0.01612 2.95406 D9 0.87529 -0.00002 0.00009 0.00486 0.00494 0.88022 D10 -0.91959 0.00027 0.00063 -0.00959 -0.00894 -0.92854 D11 -2.97045 0.00002 0.00106 -0.00581 -0.00473 -2.97518 D12 1.17381 0.00044 0.00115 0.00085 0.00201 1.17583 D13 -3.07408 -0.00018 -0.00098 -0.00256 -0.00353 -3.07761 D14 1.15825 -0.00044 -0.00056 0.00122 0.00068 1.15893 D15 -0.98067 -0.00002 -0.00046 0.00788 0.00742 -0.97325 D16 1.15612 0.00047 0.00013 -0.00043 -0.00030 1.15582 D17 -0.89473 0.00021 0.00055 0.00335 0.00391 -0.89082 D18 -3.03365 0.00063 0.00065 0.01001 0.01065 -3.02301 D19 2.32602 -0.00049 -0.01301 0.07071 0.05771 2.38373 D20 -0.78113 -0.00013 -0.01392 0.15663 0.14273 -0.63841 D21 -1.79596 -0.00030 -0.01187 0.06473 0.05285 -1.74311 D22 1.38007 0.00006 -0.01278 0.15065 0.13786 1.51794 D23 0.26355 -0.00077 -0.01278 0.06010 0.04732 0.31087 D24 -2.84360 -0.00041 -0.01368 0.14602 0.13233 -2.71126 D25 -0.88648 -0.00046 0.00153 0.00016 0.00171 -0.88477 D26 1.23144 -0.00030 0.00166 0.00821 0.00987 1.24131 D27 -3.03096 -0.00015 0.00191 0.01301 0.01492 -3.01603 D28 1.18918 0.00021 0.00136 0.01401 0.01534 1.20452 D29 -2.97608 0.00036 0.00148 0.02206 0.02350 -2.95259 D30 -0.95530 0.00051 0.00174 0.02686 0.02855 -0.92674 D31 -2.97017 -0.00014 0.00168 0.00095 0.00266 -2.96751 D32 -0.85225 0.00001 0.00180 0.00900 0.01082 -0.84143 D33 1.16853 0.00016 0.00206 0.01379 0.01588 1.18441 D34 -3.08893 0.00080 -0.00055 0.29875 0.29812 -2.79081 D35 1.06833 0.00041 -0.00084 0.29408 0.29330 1.36163 D36 -1.04244 0.00100 -0.00111 0.31159 0.31050 -0.73194 D37 1.08317 -0.00034 -0.00053 -0.00446 -0.00497 1.07820 D38 -3.13947 -0.00003 -0.00060 -0.00201 -0.00258 3.14113 D39 -1.01954 -0.00091 -0.00155 -0.01503 -0.01658 -1.03612 D40 -2.97282 -0.00089 -0.00440 -0.18846 -0.19287 3.11750 D41 1.22984 -0.00109 -0.00387 -0.18757 -0.19139 1.03845 D42 -0.85675 -0.00055 -0.00343 -0.18469 -0.18816 -1.04492 D43 3.11560 0.00016 -0.00347 0.03451 0.03097 -3.13661 D44 -0.04413 0.00031 -0.00116 0.03926 0.03806 -0.00607 D45 -0.06175 -0.00018 -0.00249 -0.05468 -0.05713 -0.11889 D46 3.06170 -0.00003 -0.00018 -0.04992 -0.05004 3.01166 D47 0.95486 0.00043 -0.00140 -0.00936 -0.01081 0.94405 D48 -1.31509 0.00037 -0.00037 -0.00530 -0.00567 -1.32076 D49 2.90265 0.00021 -0.00117 -0.00209 -0.00323 2.89942 D50 -1.15875 0.00040 -0.00157 -0.00244 -0.00402 -1.16277 D51 2.85449 0.00034 -0.00054 0.00163 0.00112 2.85561 D52 0.78905 0.00017 -0.00134 0.00484 0.00356 0.79260 D53 3.09468 -0.00017 -0.00277 -0.02927 -0.03210 3.06257 D54 0.82473 -0.00023 -0.00174 -0.02521 -0.02696 0.79776 D55 -1.24072 -0.00040 -0.00255 -0.02200 -0.02453 -1.26524 D56 -1.52219 0.00067 -0.01676 -0.05826 -0.07504 -1.59722 D57 0.62436 0.00028 -0.01712 -0.06165 -0.07891 0.54545 D58 2.69947 0.00084 -0.01592 -0.04583 -0.06161 2.63787 D59 -1.08187 -0.00014 0.00025 0.01059 0.01088 -1.07099 D60 1.20598 -0.00083 -0.00105 -0.00011 -0.00116 1.20482 D61 -3.06727 -0.00025 -0.00039 -0.00151 -0.00188 -3.06915 D62 2.16575 0.00030 0.00031 0.00554 0.00590 2.17165 D63 -2.09022 0.00079 0.00099 0.01079 0.01169 -2.07854 D64 0.05707 -0.00078 -0.00139 -0.01024 -0.01161 0.04546 D65 -0.95785 0.00013 -0.00198 0.00072 -0.00120 -0.95906 D66 1.06936 0.00063 -0.00131 0.00596 0.00458 1.07394 D67 -3.06654 -0.00095 -0.00368 -0.01507 -0.01871 -3.08525 D68 -2.93353 -0.00061 -0.00266 -0.04377 -0.04642 -2.97995 D69 -0.84669 -0.00024 -0.00221 -0.03870 -0.04089 -0.88759 D70 1.20189 -0.00022 -0.00261 -0.04012 -0.04272 1.15917 D71 1.13627 -0.00026 -0.00218 -0.04367 -0.04587 1.09040 D72 -3.06008 0.00011 -0.00173 -0.03859 -0.04034 -3.10043 D73 -1.01149 0.00012 -0.00213 -0.04002 -0.04218 -1.05367 D74 -0.85501 -0.00050 -0.00213 -0.04236 -0.04448 -0.89949 D75 1.23182 -0.00013 -0.00168 -0.03728 -0.03895 1.19287 D76 -3.00278 -0.00011 -0.00209 -0.03871 -0.04078 -3.04356 D77 -3.07255 0.00017 0.00090 -0.02421 -0.02330 -3.09585 D78 1.16825 -0.00043 0.00042 -0.02779 -0.02738 1.14088 D79 -0.92838 0.00019 0.00085 -0.02704 -0.02619 -0.95457 Item Value Threshold Converged? Maximum Force 0.003078 0.002500 NO RMS Force 0.000781 0.001667 YES Maximum Displacement 0.365068 0.010000 NO RMS Displacement 0.060901 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537064 0.000000 3 C 1.540584 2.528738 0.000000 4 N 1.447002 2.441246 2.486273 0.000000 5 C 2.542591 1.541632 2.899382 3.808092 0.000000 6 O 2.398760 1.440368 3.010904 2.733142 2.463232 7 O 2.438692 2.860283 1.432365 3.726868 2.408583 8 O 2.383059 3.730461 1.389199 2.928668 4.130405 9 C 2.479813 3.635075 3.418543 1.373902 4.935628 10 C 2.940890 2.551351 2.421771 4.254294 1.538469 11 O 3.021415 2.406222 3.539166 4.341085 1.424133 12 C 3.819524 4.769104 4.671659 2.441930 6.201625 13 O 2.839791 4.117982 3.685562 2.285099 5.186353 14 C 3.787560 3.265050 3.083142 4.811857 2.596168 15 O 4.758411 4.536790 3.671955 5.785952 3.783728 16 H 1.093636 2.164290 2.138778 2.052341 2.849724 17 H 2.154877 1.097157 3.463247 2.731929 2.153859 18 H 2.180992 2.835713 1.101403 2.726465 3.307602 19 H 2.101476 2.577685 2.983307 1.011028 4.042490 20 H 3.482283 2.164625 3.878162 4.591002 1.099155 21 H 3.222483 1.972734 3.940100 3.501250 2.770988 22 H 3.227135 4.429358 1.917455 3.804137 4.621898 23 H 3.863345 3.467958 3.301881 5.245353 2.144493 24 H 2.938379 2.815094 3.185972 4.329438 1.951021 25 H 4.467618 5.289206 5.509922 3.177374 6.728492 26 H 4.444754 5.575670 5.017719 3.146221 6.934946 27 H 4.001831 4.708076 4.819311 2.556090 6.206121 28 H 4.459164 3.579001 4.029665 5.464461 2.750316 29 H 3.480504 3.051816 2.842837 4.223567 2.930003 30 H 5.418052 5.142327 4.341725 6.301325 4.516676 6 7 8 9 10 6 O 0.000000 7 O 3.545462 0.000000 8 O 4.285332 2.271741 0.000000 9 C 4.076839 4.658993 3.334371 0.000000 10 C 3.070599 1.431073 3.592891 5.398888 0.000000 11 O 3.676046 2.890463 4.462551 5.183621 2.432085 12 C 4.862902 6.009878 4.560075 1.523831 6.682297 13 O 4.877926 4.729454 3.303331 1.221476 5.627609 14 C 3.072304 2.490071 4.299674 6.090221 1.531305 15 O 4.400629 2.890013 4.583249 6.969946 2.375490 16 H 3.342749 2.709018 2.538568 2.539884 3.363796 17 H 2.087296 3.800694 4.507022 3.686108 3.477937 18 H 2.756074 2.074466 2.062001 3.810400 2.682272 19 H 2.323262 4.212120 3.624210 2.075564 4.509116 20 H 2.660070 3.363645 5.171241 5.775500 2.178118 21 H 0.968789 4.321165 5.231399 4.777117 3.605505 22 H 4.861267 2.422219 0.970516 4.241426 3.774005 23 H 4.093262 2.003365 4.272601 6.309622 1.096634 24 H 4.116850 2.406592 3.882938 5.051058 2.391752 25 H 5.494337 6.769699 5.412838 2.142097 7.387045 26 H 5.654885 6.394299 4.631052 2.143585 7.229390 27 H 4.482417 6.180643 4.936545 2.207997 6.687431 28 H 3.278967 3.400703 5.312857 6.788274 2.139201 29 H 2.464542 2.793896 4.083425 5.540015 2.187425 30 H 4.753733 3.758551 5.243482 7.520313 3.223178 11 12 13 14 15 11 O 0.000000 12 C 6.574761 0.000000 13 O 5.119158 2.405055 0.000000 14 C 3.805507 7.163863 6.554806 0.000000 15 O 4.769776 8.057092 7.341462 1.421954 0.000000 16 H 2.778246 4.035408 2.412658 4.506892 5.390291 17 H 2.546372 4.736338 4.107950 4.265946 5.571402 18 H 4.265046 4.803211 4.348442 2.746366 3.306839 19 H 4.816271 2.575250 3.177003 4.774884 5.824740 20 H 2.037254 6.930284 6.121096 2.761780 4.028384 21 H 3.942818 5.454244 5.587719 3.511016 4.902849 22 H 5.010927 5.367837 4.215232 4.304197 4.280087 23 H 2.553237 7.658883 6.395682 2.114410 2.497346 24 H 0.971599 6.524536 4.827696 3.908189 4.650433 25 H 6.951907 1.094582 2.696247 7.970783 8.938596 26 H 7.302306 1.094389 2.736749 7.676637 8.422004 27 H 6.785457 1.094808 3.314016 6.955010 7.899207 28 H 3.967088 7.822892 7.292561 1.103458 2.095189 29 H 4.269017 6.450756 6.173435 1.095574 2.094359 30 H 5.613417 8.486038 7.998711 1.950348 0.968821 16 17 18 19 20 16 H 0.000000 17 H 2.420063 0.000000 18 H 3.057562 3.857050 0.000000 19 H 2.922866 2.873307 2.863547 0.000000 20 H 3.855285 2.525241 4.093554 4.641725 0.000000 21 H 4.052478 2.234106 3.696282 3.004945 2.588871 22 H 3.436107 5.300905 2.296785 4.391131 5.621741 23 H 4.072246 4.256446 3.657412 5.569329 2.565608 24 H 2.517514 3.124412 4.062872 4.951139 2.796886 25 H 4.507866 5.035872 5.743611 3.339469 7.411929 26 H 4.627649 5.666111 5.115666 3.343819 7.734280 27 H 4.468186 4.718105 4.722498 2.243295 6.813887 28 H 5.155804 4.422038 3.718335 5.329294 2.460943 29 H 4.391151 4.082978 2.182418 4.019048 3.150249 30 H 6.152766 6.178347 3.769188 6.207655 4.631901 21 22 23 24 25 21 H 0.000000 22 H 5.809557 0.000000 23 H 4.518250 4.330501 0.000000 24 H 4.563022 4.371870 2.409306 0.000000 25 H 5.968363 6.270710 8.327595 6.953567 0.000000 26 H 6.327990 5.327356 8.186874 7.134969 1.762519 27 H 4.993276 5.689175 7.727426 6.846263 1.783021 28 H 3.410438 5.381496 2.466267 4.288495 8.561106 29 H 3.002235 4.156814 3.048155 4.405684 7.304877 30 H 5.187413 4.895104 3.408527 5.563346 9.405206 26 27 28 29 30 26 H 0.000000 27 H 1.780973 0.000000 28 H 8.432610 7.541926 0.000000 29 H 6.949100 6.129997 1.769748 0.000000 30 H 8.827895 8.222516 2.371127 2.308150 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701833 -0.213762 0.223749 2 6 0 0.153355 -1.417193 -0.204002 3 6 0 0.113327 1.089748 0.124876 4 7 0 -1.915544 -0.172020 -0.563003 5 6 0 1.520277 -1.416140 0.508847 6 8 0 0.307997 -1.346033 -1.634276 7 8 0 1.340808 0.961137 0.851799 8 8 0 -0.611209 2.115571 0.718685 9 6 0 -3.151285 0.085992 -0.020805 10 6 0 2.230539 -0.057208 0.383480 11 8 0 1.312164 -1.740141 1.879930 12 6 0 -4.301170 0.077663 -1.020684 13 8 0 -3.330792 0.295415 1.169121 14 6 0 2.860887 0.233705 -0.981411 15 8 0 3.642401 1.412786 -0.836652 16 1 0 -1.003143 -0.331567 1.268437 17 1 0 -0.376049 -2.338308 0.069918 18 1 0 0.338205 1.318069 -0.928874 19 1 0 -1.832751 -0.449243 -1.531750 20 1 0 2.146037 -2.212738 0.082234 21 1 0 0.553225 -2.225364 -1.958609 22 1 0 -0.071310 2.920264 0.665017 23 1 0 3.055612 -0.043072 1.105742 24 1 0 1.190115 -0.905907 2.362799 25 1 0 -5.056382 -0.637896 -0.680479 26 1 0 -4.770321 1.066371 -1.027053 27 1 0 -4.000453 -0.178435 -2.041756 28 1 0 3.485801 -0.635372 -1.249379 29 1 0 2.101289 0.339583 -1.763769 30 1 0 4.013402 1.631047 -1.704600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9929745 0.3682961 0.3487079 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.0616173203 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.934098482 A.U. after 15 cycles Convg = 0.6009D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003552609 RMS 0.000541061 Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D-01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00209 0.00379 0.00391 0.00554 0.00790 Eigenvalues --- 0.00895 0.01284 0.01370 0.01395 0.01485 Eigenvalues --- 0.02163 0.02335 0.02552 0.03060 0.03262 Eigenvalues --- 0.04309 0.04481 0.04677 0.05232 0.05299 Eigenvalues --- 0.05447 0.05812 0.05982 0.06052 0.06173 Eigenvalues --- 0.06666 0.07020 0.07270 0.07504 0.07550 Eigenvalues --- 0.08060 0.09220 0.10323 0.11180 0.11746 Eigenvalues --- 0.13577 0.14525 0.15454 0.15918 0.15976 Eigenvalues --- 0.16062 0.16070 0.16089 0.16333 0.16705 Eigenvalues --- 0.16999 0.17895 0.19072 0.19616 0.21398 Eigenvalues --- 0.21914 0.22165 0.24932 0.25284 0.25734 Eigenvalues --- 0.26676 0.27167 0.27780 0.28226 0.34184 Eigenvalues --- 0.34286 0.34399 0.34422 0.34495 0.34533 Eigenvalues --- 0.34649 0.34702 0.34733 0.35219 0.37582 Eigenvalues --- 0.38216 0.38844 0.41174 0.41627 0.42052 Eigenvalues --- 0.42479 0.45488 0.51188 0.51252 0.51289 Eigenvalues --- 0.51440 0.62030 0.67015 0.971021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.955 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.05031075 RMS(Int)= 0.00188674 Iteration 2 RMS(Cart)= 0.00213486 RMS(Int)= 0.00003682 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00003647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003647 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90463 -0.00057 0.00000 0.00145 0.00146 2.90609 R2 2.91128 -0.00088 0.00000 -0.00527 -0.00527 2.90601 R3 2.73444 0.00057 0.00000 -0.00311 -0.00311 2.73132 R4 2.06667 0.00008 0.00000 0.00083 0.00083 2.06751 R5 2.91326 0.00102 0.00000 0.00321 0.00319 2.91645 R6 2.72190 -0.00082 0.00000 -0.00595 -0.00595 2.71595 R7 2.07333 0.00009 0.00000 0.00108 0.00108 2.07441 R8 2.70678 0.00050 0.00000 0.00264 0.00267 2.70944 R9 2.62521 -0.00078 0.00000 0.00275 0.00275 2.62796 R10 2.08135 0.00014 0.00000 0.00006 0.00006 2.08141 R11 2.59630 -0.00153 0.00000 -0.00418 -0.00418 2.59212 R12 1.91057 -0.00066 0.00000 -0.00520 -0.00520 1.90537 R13 2.90728 -0.00076 0.00000 -0.00050 -0.00050 2.90679 R14 2.69122 -0.00133 0.00000 -0.00401 -0.00401 2.68721 R15 2.07710 -0.00080 0.00000 -0.00137 -0.00137 2.07573 R16 1.83074 0.00023 0.00000 0.00076 0.00076 1.83150 R17 2.70434 0.00017 0.00000 0.00633 0.00632 2.71066 R18 1.83401 0.00052 0.00000 0.00083 0.00083 1.83484 R19 2.87962 -0.00019 0.00000 -0.00310 -0.00310 2.87653 R20 2.30825 0.00044 0.00000 0.00279 0.00279 2.31104 R21 2.89375 -0.00020 0.00000 -0.00056 -0.00056 2.89319 R22 2.07234 -0.00031 0.00000 -0.00169 -0.00169 2.07064 R23 1.83606 0.00065 0.00000 0.00565 0.00565 1.84171 R24 2.06846 -0.00020 0.00000 -0.00277 -0.00277 2.06569 R25 2.06810 0.00007 0.00000 0.00146 0.00146 2.06956 R26 2.06889 -0.00001 0.00000 0.00013 0.00013 2.06902 R27 2.68710 -0.00008 0.00000 -0.00218 -0.00218 2.68492 R28 2.08523 -0.00008 0.00000 0.00047 0.00047 2.08571 R29 2.07034 0.00001 0.00000 0.00020 0.00020 2.07054 R30 1.83081 -0.00001 0.00000 0.00040 0.00040 1.83121 A1 1.92859 0.00017 0.00000 0.00762 0.00756 1.93614 A2 1.91554 0.00017 0.00000 0.00952 0.00954 1.92508 A3 1.91218 -0.00058 0.00000 -0.00594 -0.00590 1.90628 A4 1.96548 -0.00011 0.00000 -0.00525 -0.00528 1.96020 A5 1.87363 -0.00028 0.00000 -0.00433 -0.00434 1.86929 A6 1.86648 0.00061 0.00000 -0.00250 -0.00252 1.86396 A7 1.94347 0.00003 0.00000 0.00271 0.00261 1.94608 A8 1.87276 -0.00044 0.00000 -0.00261 -0.00257 1.87019 A9 1.89586 -0.00034 0.00000 -0.00850 -0.00848 1.88738 A10 1.94328 0.00050 0.00000 0.00101 0.00101 1.94429 A11 1.88911 0.00021 0.00000 0.00322 0.00326 1.89238 A12 1.91899 0.00001 0.00000 0.00393 0.00389 1.92287 A13 1.92292 0.00012 0.00000 -0.00042 -0.00050 1.92243 A14 1.89800 -0.00062 0.00000 -0.00234 -0.00230 1.89571 A15 1.92286 0.00021 0.00000 0.00815 0.00815 1.93101 A16 1.87163 0.00036 0.00000 0.00020 0.00022 1.87185 A17 1.90624 -0.00021 0.00000 -0.00154 -0.00152 1.90471 A18 1.94160 0.00014 0.00000 -0.00429 -0.00430 1.93730 A19 2.14751 -0.00021 0.00000 0.00526 0.00519 2.15270 A20 2.03127 0.00029 0.00000 0.00380 0.00373 2.03501 A21 2.09819 -0.00007 0.00000 -0.00680 -0.00688 2.09131 A22 1.95225 0.00001 0.00000 -0.00351 -0.00359 1.94866 A23 1.89172 0.00105 0.00000 0.01745 0.01747 1.90919 A24 1.90162 0.00022 0.00000 -0.00314 -0.00307 1.89855 A25 1.92503 -0.00084 0.00000 -0.01119 -0.01113 1.91390 A26 1.92378 -0.00012 0.00000 0.00819 0.00819 1.93197 A27 1.86710 -0.00030 0.00000 -0.00779 -0.00780 1.85929 A28 1.89101 -0.00119 0.00000 -0.00133 -0.00133 1.88968 A29 2.01596 -0.00000 0.00000 0.00177 0.00164 2.01760 A30 1.87390 -0.00078 0.00000 -0.00616 -0.00616 1.86774 A31 2.00286 0.00064 0.00000 0.00471 0.00468 2.00754 A32 2.15176 -0.00085 0.00000 -0.00278 -0.00281 2.14895 A33 2.12852 0.00022 0.00000 -0.00180 -0.00182 2.12669 A34 1.89110 -0.00049 0.00000 -0.01179 -0.01185 1.87925 A35 2.01582 0.00049 0.00000 0.00311 0.00311 2.01893 A36 1.88080 -0.00032 0.00000 0.00026 0.00019 1.88099 A37 1.99591 0.00006 0.00000 0.00153 0.00153 1.99744 A38 1.81631 -0.00004 0.00000 -0.00470 -0.00470 1.81161 A39 1.84927 0.00025 0.00000 0.01163 0.01159 1.86086 A40 1.87705 -0.00355 0.00000 -0.02287 -0.02287 1.85418 A41 1.89681 0.00024 0.00000 0.01554 0.01554 1.91236 A42 1.89903 -0.00029 0.00000 -0.01425 -0.01430 1.88473 A43 1.98884 -0.00001 0.00000 -0.00381 -0.00390 1.98495 A44 1.87196 0.00009 0.00000 0.00369 0.00374 1.87571 A45 1.90336 0.00007 0.00000 0.00564 0.00560 1.90896 A46 1.90039 -0.00010 0.00000 -0.00638 -0.00651 1.89388 A47 1.86819 -0.00003 0.00000 0.00596 0.00596 1.87415 A48 1.87544 0.00003 0.00000 -0.00203 -0.00203 1.87341 A49 1.94922 0.00006 0.00000 -0.00049 -0.00049 1.94873 A50 1.94608 0.00000 0.00000 0.00050 0.00050 1.94658 A51 1.95371 -0.00005 0.00000 -0.00286 -0.00286 1.95085 A52 1.87062 -0.00001 0.00000 -0.00112 -0.00113 1.86949 A53 1.88186 -0.00021 0.00000 -0.00381 -0.00381 1.87805 D1 0.86241 -0.00049 0.00000 -0.01649 -0.01657 0.84585 D2 -1.26821 -0.00084 0.00000 -0.01768 -0.01773 -1.28595 D3 2.94113 -0.00042 0.00000 -0.01629 -0.01637 2.92477 D4 3.04024 -0.00039 0.00000 -0.01117 -0.01116 3.02908 D5 0.90961 -0.00074 0.00000 -0.01236 -0.01232 0.89729 D6 -1.16423 -0.00032 0.00000 -0.01097 -0.01096 -1.17519 D7 -1.19850 0.00010 0.00000 -0.01213 -0.01214 -1.21064 D8 2.95406 -0.00024 0.00000 -0.01332 -0.01331 2.94076 D9 0.88022 0.00017 0.00000 -0.01192 -0.01194 0.86828 D10 -0.92854 0.00041 0.00000 0.02180 0.02181 -0.90672 D11 -2.97518 0.00027 0.00000 0.02318 0.02318 -2.95200 D12 1.17583 0.00037 0.00000 0.02486 0.02486 1.20068 D13 -3.07761 0.00014 0.00000 0.00755 0.00757 -3.07004 D14 1.15893 -0.00001 0.00000 0.00893 0.00894 1.16787 D15 -0.97325 0.00010 0.00000 0.01061 0.01062 -0.96263 D16 1.15582 -0.00037 0.00000 0.01633 0.01632 1.17214 D17 -0.89082 -0.00052 0.00000 0.01771 0.01769 -0.87313 D18 -3.02301 -0.00041 0.00000 0.01939 0.01937 -3.00364 D19 2.38373 -0.00109 0.00000 -0.06772 -0.06766 2.31606 D20 -0.63841 -0.00117 0.00000 -0.08881 -0.08881 -0.72721 D21 -1.74311 -0.00082 0.00000 -0.05455 -0.05455 -1.79766 D22 1.51794 -0.00090 0.00000 -0.07564 -0.07569 1.44225 D23 0.31087 -0.00084 0.00000 -0.06437 -0.06434 0.24653 D24 -2.71126 -0.00092 0.00000 -0.08546 -0.08548 -2.79675 D25 -0.88477 -0.00010 0.00000 -0.00354 -0.00355 -0.88832 D26 1.24131 -0.00044 0.00000 -0.00798 -0.00800 1.23331 D27 -3.01603 -0.00010 0.00000 -0.00941 -0.00941 -3.02544 D28 1.20452 -0.00030 0.00000 -0.00435 -0.00436 1.20016 D29 -2.95259 -0.00064 0.00000 -0.00879 -0.00881 -2.96140 D30 -0.92674 -0.00030 0.00000 -0.01022 -0.01022 -0.93697 D31 -2.96751 0.00016 0.00000 0.00324 0.00324 -2.96426 D32 -0.84143 -0.00018 0.00000 -0.00120 -0.00121 -0.84264 D33 1.18441 0.00016 0.00000 -0.00263 -0.00262 1.18180 D34 -2.79081 0.00002 0.00000 -0.05101 -0.05105 -2.84185 D35 1.36163 -0.00004 0.00000 -0.05326 -0.05321 1.30842 D36 -0.73194 -0.00063 0.00000 -0.06053 -0.06055 -0.79248 D37 1.07820 0.00016 0.00000 -0.00014 -0.00019 1.07801 D38 3.14113 -0.00030 0.00000 -0.00306 -0.00309 3.13805 D39 -1.03612 -0.00004 0.00000 -0.00897 -0.00898 -1.04510 D40 3.11750 -0.00004 0.00000 0.00232 0.00230 3.11979 D41 1.03845 -0.00006 0.00000 0.00398 0.00401 1.04246 D42 -1.04492 -0.00011 0.00000 0.00820 0.00819 -1.03672 D43 -3.13661 -0.00032 0.00000 -0.03684 -0.03680 3.10977 D44 -0.00607 -0.00010 0.00000 -0.02425 -0.02421 -0.03028 D45 -0.11889 -0.00022 0.00000 -0.01424 -0.01428 -0.13316 D46 3.01166 0.00001 0.00000 -0.00165 -0.00169 3.00997 D47 0.94405 0.00042 0.00000 0.01900 0.01896 0.96301 D48 -1.32076 0.00037 0.00000 0.02488 0.02486 -1.29590 D49 2.89942 -0.00001 0.00000 0.00802 0.00800 2.90742 D50 -1.16277 -0.00033 0.00000 0.00690 0.00687 -1.15589 D51 2.85561 -0.00038 0.00000 0.01279 0.01277 2.86838 D52 0.79260 -0.00077 0.00000 -0.00408 -0.00409 0.78852 D53 3.06257 0.00062 0.00000 0.01832 0.01829 3.08087 D54 0.79776 0.00057 0.00000 0.02420 0.02419 0.82196 D55 -1.26524 0.00019 0.00000 0.00734 0.00733 -1.25791 D56 -1.59722 0.00106 0.00000 0.13754 0.13760 -1.45962 D57 0.54545 0.00123 0.00000 0.13750 0.13740 0.68285 D58 2.63787 0.00042 0.00000 0.13638 0.13642 2.77429 D59 -1.07099 -0.00051 0.00000 -0.02073 -0.02071 -1.09171 D60 1.20482 -0.00022 0.00000 -0.02556 -0.02554 1.17927 D61 -3.06915 0.00008 0.00000 -0.01374 -0.01376 -3.08291 D62 2.17165 0.00018 0.00000 0.01600 0.01604 2.18769 D63 -2.07854 0.00026 0.00000 0.02112 0.02105 -2.05748 D64 0.04546 -0.00008 0.00000 -0.00007 -0.00004 0.04542 D65 -0.95906 -0.00003 0.00000 0.00360 0.00364 -0.95542 D66 1.07394 0.00005 0.00000 0.00873 0.00865 1.08259 D67 -3.08525 -0.00029 0.00000 -0.01247 -0.01244 -3.09769 D68 -2.97995 -0.00021 0.00000 -0.04476 -0.04480 -3.02475 D69 -0.88759 -0.00020 0.00000 -0.04204 -0.04208 -0.92967 D70 1.15917 -0.00016 0.00000 -0.04491 -0.04495 1.11422 D71 1.09040 -0.00001 0.00000 -0.03206 -0.03202 1.05838 D72 -3.10043 0.00000 0.00000 -0.02933 -0.02930 -3.12973 D73 -1.05367 0.00004 0.00000 -0.03221 -0.03217 -1.08584 D74 -0.89949 -0.00014 0.00000 -0.03438 -0.03438 -0.93387 D75 1.19287 -0.00014 0.00000 -0.03166 -0.03166 1.16121 D76 -3.04356 -0.00010 0.00000 -0.03453 -0.03453 -3.07809 D77 -3.09585 0.00004 0.00000 0.00656 0.00657 -3.08928 D78 1.14088 0.00001 0.00000 0.00515 0.00514 1.14602 D79 -0.95457 0.00006 0.00000 0.00820 0.00820 -0.94637 Item Value Threshold Converged? Maximum Force 0.003553 0.002500 NO RMS Force 0.000541 0.001667 YES Maximum Displacement 0.239576 0.010000 NO RMS Displacement 0.050067 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537838 0.000000 3 C 1.537797 2.533689 0.000000 4 N 1.445355 2.448712 2.478196 0.000000 5 C 2.546889 1.543319 2.903053 3.814914 0.000000 6 O 2.394641 1.437217 3.024261 2.732827 2.462940 7 O 2.437080 2.855447 1.433776 3.721352 2.400686 8 O 2.379935 3.731585 1.390657 2.923342 4.127595 9 C 2.479899 3.619839 3.437433 1.371691 4.929616 10 C 2.943418 2.549423 2.427044 4.251240 1.538204 11 O 3.037608 2.420961 3.532568 4.365803 1.422012 12 C 3.819111 4.775818 4.663395 2.442334 6.209420 13 O 2.840517 4.077804 3.737416 2.282672 5.162737 14 C 3.768243 3.250415 3.075990 4.779999 2.598238 15 O 4.717913 4.513045 3.631459 5.721008 3.790608 16 H 1.094077 2.160969 2.133396 2.049390 2.855419 17 H 2.149670 1.097731 3.460883 2.739548 2.158189 18 H 2.184487 2.860470 1.101433 2.720237 3.327900 19 H 2.100145 2.618507 2.942998 1.008279 4.069174 20 H 3.484133 2.163292 3.887683 4.596685 1.098428 21 H 3.225955 1.969344 3.945182 3.527743 2.744995 22 H 3.222027 4.429563 1.914902 3.795572 4.616828 23 H 3.868555 3.467256 3.303303 5.245054 2.143753 24 H 2.851877 2.750062 3.106276 4.241219 1.935702 25 H 4.490230 5.304115 5.525262 3.190714 6.753892 26 H 4.417947 5.566297 4.985146 3.130089 6.919148 27 H 3.998993 4.735125 4.782553 2.554857 6.226415 28 H 4.462092 3.589614 4.036167 5.460095 2.769021 29 H 3.446359 3.012876 2.846330 4.174423 2.912637 30 H 5.366186 5.108862 4.297392 6.218978 4.518975 6 7 8 9 10 6 O 0.000000 7 O 3.547124 0.000000 8 O 4.301417 2.274230 0.000000 9 C 4.058761 4.676123 3.370335 0.000000 10 C 3.064815 1.434418 3.599194 5.406236 0.000000 11 O 3.684037 2.863253 4.442776 5.193766 2.420720 12 C 4.861017 6.006044 4.554321 1.522192 6.679834 13 O 4.845366 4.775194 3.394814 1.222951 5.648636 14 C 3.050551 2.493820 4.300673 6.072476 1.531010 15 O 4.363565 2.881850 4.550849 6.929692 2.379551 16 H 3.335405 2.711258 2.523020 2.531727 3.375805 17 H 2.087755 3.790857 4.495407 3.649116 3.478581 18 H 2.795637 2.074613 2.060308 3.829409 2.689855 19 H 2.348119 4.183186 3.579663 2.067322 4.494155 20 H 2.662072 3.362383 5.173966 5.759759 2.183288 21 H 0.969190 4.300524 5.243285 4.779591 3.566697 22 H 4.878460 2.421751 0.970953 4.279110 3.776996 23 H 4.086542 2.001974 4.273747 6.321135 1.095737 24 H 4.059515 2.357472 3.785160 4.952246 2.400771 25 H 5.478686 6.794328 5.439452 2.150968 7.405256 26 H 5.660014 6.361900 4.590882 2.132143 7.205599 27 H 4.495427 6.152832 4.891280 2.203895 6.671395 28 H 3.283680 3.403865 5.321727 6.787677 2.137596 29 H 2.416342 2.810308 4.102670 5.507589 2.186897 30 H 4.703914 3.751547 5.209198 7.462458 3.224527 11 12 13 14 15 11 O 0.000000 12 C 6.605968 0.000000 13 O 5.099976 2.403623 0.000000 14 C 3.799713 7.127791 6.560457 0.000000 15 O 4.770777 7.979868 7.345421 1.420799 0.000000 16 H 2.799118 4.033156 2.393050 4.499615 5.369538 17 H 2.570058 4.743810 4.018141 4.257911 5.556522 18 H 4.271956 4.790172 4.401110 2.738968 3.242177 19 H 4.867495 2.571244 3.170085 4.718315 5.717679 20 H 2.029152 6.935757 6.078618 2.781359 4.059808 21 H 3.935108 5.490930 5.559235 3.454608 4.838445 22 H 4.983067 5.358522 4.316021 4.307670 4.246790 23 H 2.537634 7.660171 6.422165 2.122326 2.528868 24 H 0.974589 6.435088 4.715949 3.914947 4.676952 25 H 7.018537 1.093116 2.706346 7.942609 8.877717 26 H 7.292338 1.095163 2.725401 7.634252 8.331844 27 H 6.835563 1.094876 3.311583 6.895528 7.781363 28 H 3.975662 7.814814 7.301563 1.103708 2.094726 29 H 4.248865 6.397974 6.167299 1.095682 2.091460 30 H 5.612063 8.385161 7.989337 1.946920 0.969033 16 17 18 19 20 16 H 0.000000 17 H 2.404047 0.000000 18 H 3.056727 3.877979 0.000000 19 H 2.929922 2.943878 2.813033 0.000000 20 H 3.854974 2.525789 4.125823 4.677433 0.000000 21 H 4.051907 2.251648 3.726968 3.078387 2.555661 22 H 3.422187 5.290055 2.286936 4.335451 5.624997 23 H 4.089969 4.259549 3.657232 5.557917 2.568256 24 H 2.427965 3.056712 4.000951 4.883632 2.802113 25 H 4.544482 5.051109 5.743008 3.345197 7.425293 26 H 4.582474 5.653036 5.090066 3.327123 7.723505 27 H 4.471100 4.770951 4.673110 2.239047 6.841335 28 H 5.167397 4.443270 3.731150 5.315051 2.500919 29 H 4.367147 4.045672 2.198349 3.935873 3.143944 30 H 6.121242 6.153607 3.699111 6.076385 4.660885 21 22 23 24 25 21 H 0.000000 22 H 5.817788 0.000000 23 H 4.474932 4.326078 0.000000 24 H 4.501478 4.285266 2.466720 0.000000 25 H 5.988472 6.292645 8.356266 6.905300 0.000000 26 H 6.371482 5.287222 8.160648 7.000105 1.764387 27 H 5.061880 5.630716 7.714723 6.768272 1.785429 28 H 3.374425 5.387213 2.460635 4.319846 8.557520 29 H 2.923247 4.189601 3.054567 4.374741 7.247207 30 H 5.110733 4.864509 3.437070 5.583422 9.313417 26 27 28 29 30 26 H 0.000000 27 H 1.777504 0.000000 28 H 8.418617 7.522269 0.000000 29 H 6.905713 6.049297 1.769300 0.000000 30 H 8.722019 8.075044 2.369707 2.298999 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696479 -0.213942 -0.210344 2 6 0 -0.152809 -1.399966 0.276486 3 6 0 -0.123187 1.087191 -0.205956 4 7 0 1.903440 -0.104765 0.577296 5 6 0 -1.520491 -1.446951 -0.437006 6 8 0 -0.307606 -1.255266 1.697997 7 8 0 -1.352566 0.898789 -0.919289 8 8 0 0.597557 2.068176 -0.878357 9 6 0 3.149402 0.061906 0.028357 10 6 0 -2.239630 -0.088597 -0.375468 11 8 0 -1.332113 -1.827456 -1.794153 12 6 0 4.283370 0.198142 1.034650 13 8 0 3.348523 0.101609 -1.177622 14 6 0 -2.843740 0.281280 0.981821 15 8 0 -3.589938 1.476997 0.802600 16 1 0 1.008338 -0.394266 -1.243413 17 1 0 0.390158 -2.326037 0.047151 18 1 0 -0.348746 1.400454 0.825617 19 1 0 1.807999 -0.244413 1.571286 20 1 0 -2.133792 -2.232145 0.025461 21 1 0 -0.593303 -2.107357 2.060829 22 1 0 0.051890 2.871293 -0.879141 23 1 0 -3.069340 -0.116709 -1.090612 24 1 0 -1.100332 -1.012620 -2.275964 25 1 0 5.053904 -0.547235 0.821126 26 1 0 4.736244 1.186431 0.902091 27 1 0 3.961903 0.100011 2.076659 28 1 0 -3.490570 -0.556998 1.293384 29 1 0 -2.071363 0.395525 1.750521 30 1 0 -3.934299 1.740243 1.669284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9868061 0.3692831 0.3509397 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.7220921846 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.934799022 A.U. after 15 cycles Convg = 0.6051D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001797364 RMS 0.000448125 Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.85D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00227 0.00353 0.00542 0.00572 0.00813 Eigenvalues --- 0.00889 0.01280 0.01368 0.01393 0.01486 Eigenvalues --- 0.02151 0.02336 0.02550 0.03043 0.03250 Eigenvalues --- 0.04307 0.04445 0.04699 0.05219 0.05269 Eigenvalues --- 0.05446 0.05820 0.05994 0.06023 0.06189 Eigenvalues --- 0.06651 0.07214 0.07340 0.07461 0.07555 Eigenvalues --- 0.08078 0.09277 0.10291 0.11205 0.11753 Eigenvalues --- 0.13605 0.14817 0.15830 0.15901 0.15985 Eigenvalues --- 0.16046 0.16073 0.16117 0.16321 0.16711 Eigenvalues --- 0.17242 0.17746 0.19113 0.19714 0.21434 Eigenvalues --- 0.22150 0.22205 0.24932 0.25230 0.25739 Eigenvalues --- 0.26685 0.27049 0.27867 0.28408 0.34186 Eigenvalues --- 0.34287 0.34395 0.34414 0.34484 0.34545 Eigenvalues --- 0.34648 0.34699 0.34738 0.35241 0.37573 Eigenvalues --- 0.38317 0.38845 0.41228 0.41529 0.42200 Eigenvalues --- 0.42455 0.45469 0.51221 0.51257 0.51428 Eigenvalues --- 0.51536 0.62619 0.67011 0.971261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.427 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.41129 -0.87165 0.05370 -0.07185 0.47851 Cosine: 0.775 > 0.500 Length: 1.186 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03795623 RMS(Int)= 0.00080323 Iteration 2 RMS(Cart)= 0.00123772 RMS(Int)= 0.00004406 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00004406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90609 -0.00071 -0.00222 0.00161 -0.00062 2.90547 R2 2.90601 0.00052 -0.00034 0.00082 0.00051 2.90653 R3 2.73132 0.00084 0.00166 -0.00056 0.00110 2.73242 R4 2.06751 -0.00002 -0.00036 -0.00044 -0.00080 2.06671 R5 2.91645 0.00071 0.00041 0.00124 0.00168 2.91813 R6 2.71595 0.00033 -0.00029 -0.00040 -0.00069 2.71526 R7 2.07441 -0.00007 0.00001 0.00010 0.00011 2.07452 R8 2.70944 -0.00056 -0.00023 -0.00144 -0.00171 2.70774 R9 2.62796 -0.00104 -0.00219 0.00006 -0.00212 2.62584 R10 2.08141 0.00007 0.00022 0.00016 0.00038 2.08179 R11 2.59212 0.00011 -0.00052 0.00020 -0.00031 2.59181 R12 1.90537 0.00180 0.00108 0.00105 0.00213 1.90751 R13 2.90679 0.00012 -0.00092 0.00238 0.00144 2.90822 R14 2.68721 0.00001 0.00007 0.00033 0.00040 2.68761 R15 2.07573 -0.00042 -0.00018 0.00005 -0.00013 2.07560 R16 1.83150 0.00005 0.00041 0.00007 0.00048 1.83199 R17 2.71066 -0.00053 -0.00233 0.00185 -0.00047 2.71019 R18 1.83484 0.00022 0.00000 0.00041 0.00042 1.83525 R19 2.87653 0.00032 0.00059 -0.00004 0.00055 2.87708 R20 2.31104 -0.00066 -0.00051 0.00039 -0.00012 2.31092 R21 2.89319 -0.00062 -0.00096 -0.00099 -0.00195 2.89124 R22 2.07064 -0.00021 -0.00027 0.00003 -0.00023 2.07041 R23 1.84171 -0.00119 -0.00076 -0.00111 -0.00187 1.83984 R24 2.06569 0.00038 0.00071 0.00042 0.00113 2.06682 R25 2.06956 -0.00020 -0.00059 0.00007 -0.00052 2.06903 R26 2.06902 0.00003 -0.00010 -0.00006 -0.00016 2.06886 R27 2.68492 0.00088 0.00061 0.00097 0.00159 2.68651 R28 2.08571 -0.00003 0.00005 -0.00019 -0.00014 2.08556 R29 2.07054 -0.00027 -0.00009 -0.00038 -0.00047 2.07007 R30 1.83121 -0.00020 -0.00020 -0.00009 -0.00029 1.83092 A1 1.93614 -0.00029 -0.00123 -0.00022 -0.00145 1.93469 A2 1.92508 -0.00065 0.00027 0.00233 0.00257 1.92765 A3 1.90628 0.00021 -0.00305 0.00149 -0.00161 1.90467 A4 1.96020 0.00103 0.00176 0.00262 0.00442 1.96461 A5 1.86929 -0.00032 -0.00051 -0.00021 -0.00064 1.86864 A6 1.86396 0.00003 0.00263 -0.00633 -0.00365 1.86030 A7 1.94608 -0.00018 -0.00212 0.00050 -0.00154 1.94455 A8 1.87019 -0.00055 -0.00239 -0.00141 -0.00387 1.86632 A9 1.88738 0.00030 -0.00134 0.00315 0.00183 1.88921 A10 1.94429 0.00076 0.00512 -0.00097 0.00415 1.94845 A11 1.89238 -0.00008 0.00018 0.00006 0.00017 1.89255 A12 1.92287 -0.00026 0.00042 -0.00124 -0.00082 1.92205 A13 1.92243 0.00036 0.00275 -0.00236 0.00043 1.92286 A14 1.89571 -0.00083 -0.00297 -0.00155 -0.00454 1.89116 A15 1.93101 0.00001 -0.00198 0.00273 0.00076 1.93177 A16 1.87185 0.00006 0.00203 -0.00098 0.00105 1.87290 A17 1.90471 -0.00010 -0.00185 0.00010 -0.00177 1.90294 A18 1.93730 0.00050 0.00217 0.00189 0.00409 1.94139 A19 2.15270 -0.00159 -0.00489 -0.00259 -0.00752 2.14518 A20 2.03501 0.00046 0.00400 -0.00093 0.00302 2.03803 A21 2.09131 0.00111 0.00194 0.00277 0.00468 2.09599 A22 1.94866 0.00040 0.00173 0.00246 0.00422 1.95287 A23 1.90919 -0.00004 -0.00226 -0.00066 -0.00291 1.90628 A24 1.89855 0.00030 0.00486 0.00160 0.00636 1.90492 A25 1.91390 -0.00013 -0.00069 -0.00031 -0.00109 1.91281 A26 1.93197 -0.00039 -0.00480 0.00017 -0.00464 1.92733 A27 1.85929 -0.00017 0.00141 -0.00354 -0.00223 1.85706 A28 1.88968 -0.00064 -0.00246 -0.00152 -0.00398 1.88570 A29 2.01760 -0.00009 -0.00095 -0.00162 -0.00250 2.01510 A30 1.86774 0.00031 0.00215 0.00081 0.00296 1.87071 A31 2.00754 -0.00023 -0.00026 0.00053 0.00035 2.00789 A32 2.14895 -0.00025 -0.00144 0.00038 -0.00097 2.14798 A33 2.12669 0.00047 0.00144 -0.00092 0.00061 2.12730 A34 1.87925 -0.00035 -0.00204 0.00235 0.00032 1.87956 A35 2.01893 0.00099 0.00349 0.00064 0.00414 2.02307 A36 1.88099 -0.00029 -0.00155 -0.00101 -0.00256 1.87844 A37 1.99744 -0.00040 0.00069 -0.00371 -0.00293 1.99452 A38 1.81161 0.00026 -0.00036 0.00234 0.00194 1.81355 A39 1.86086 -0.00027 -0.00083 -0.00039 -0.00121 1.85965 A40 1.85418 -0.00024 -0.00258 0.00323 0.00065 1.85483 A41 1.91236 -0.00125 -0.00481 -0.00335 -0.00816 1.90420 A42 1.88473 0.00098 0.00310 0.00374 0.00693 1.89166 A43 1.98495 0.00056 0.00145 0.00114 0.00275 1.98770 A44 1.87571 -0.00010 -0.00059 -0.00091 -0.00158 1.87413 A45 1.90896 -0.00001 -0.00163 -0.00078 -0.00234 1.90661 A46 1.89388 -0.00020 0.00197 0.00015 0.00235 1.89623 A47 1.87415 -0.00081 -0.00212 -0.00081 -0.00293 1.87122 A48 1.87341 -0.00002 0.00068 -0.00086 -0.00017 1.87323 A49 1.94873 0.00015 -0.00001 0.00034 0.00032 1.94906 A50 1.94658 0.00022 -0.00066 0.00064 -0.00002 1.94657 A51 1.95085 0.00047 0.00129 0.00047 0.00176 1.95261 A52 1.86949 -0.00001 0.00080 0.00019 0.00099 1.87048 A53 1.87805 0.00041 0.00146 0.00045 0.00191 1.87996 D1 0.84585 -0.00041 -0.00032 -0.00022 -0.00046 0.84539 D2 -1.28595 -0.00088 -0.00378 0.00160 -0.00211 -1.28806 D3 2.92477 -0.00043 -0.00224 0.00215 -0.00001 2.92476 D4 3.02908 0.00024 0.00138 0.00470 0.00608 3.03515 D5 0.89729 -0.00023 -0.00208 0.00652 0.00442 0.90171 D6 -1.17519 0.00022 -0.00054 0.00707 0.00653 -1.16866 D7 -1.21064 0.00003 0.00291 -0.00075 0.00218 -1.20846 D8 2.94076 -0.00044 -0.00055 0.00107 0.00052 2.94128 D9 0.86828 0.00001 0.00099 0.00162 0.00263 0.87091 D10 -0.90672 -0.00029 0.00028 -0.00853 -0.00824 -0.91496 D11 -2.95200 -0.00008 -0.00199 -0.00511 -0.00709 -2.95909 D12 1.20068 -0.00016 -0.00153 -0.00817 -0.00967 1.19101 D13 -3.07004 0.00002 -0.00041 -0.01335 -0.01378 -3.08382 D14 1.16787 0.00023 -0.00269 -0.00993 -0.01264 1.15523 D15 -0.96263 0.00014 -0.00223 -0.01299 -0.01522 -0.97785 D16 1.17214 -0.00039 -0.00442 -0.00698 -0.01139 1.16075 D17 -0.87313 -0.00018 -0.00669 -0.00356 -0.01025 -0.88338 D18 -3.00364 -0.00027 -0.00624 -0.00662 -0.01282 -3.01646 D19 2.31606 -0.00066 -0.05433 -0.02829 -0.08263 2.23343 D20 -0.72721 -0.00049 -0.06551 -0.01959 -0.08511 -0.81232 D21 -1.79766 -0.00077 -0.05447 -0.02492 -0.07935 -1.87701 D22 1.44225 -0.00061 -0.06566 -0.01622 -0.08183 1.36042 D23 0.24653 -0.00058 -0.05231 -0.02763 -0.07997 0.16656 D24 -2.79675 -0.00041 -0.06349 -0.01893 -0.08244 -2.87919 D25 -0.88832 0.00014 -0.00364 0.00951 0.00591 -0.88241 D26 1.23331 0.00021 -0.00499 0.01029 0.00531 1.23862 D27 -3.02544 0.00015 -0.00205 0.00659 0.00458 -3.02087 D28 1.20016 -0.00017 -0.00467 0.00741 0.00276 1.20292 D29 -2.96140 -0.00009 -0.00602 0.00818 0.00217 -2.95923 D30 -0.93697 -0.00015 -0.00308 0.00448 0.00143 -0.93553 D31 -2.96426 -0.00007 -0.00086 0.00530 0.00447 -2.95980 D32 -0.84264 0.00000 -0.00221 0.00607 0.00387 -0.83876 D33 1.18180 -0.00005 0.00073 0.00237 0.00314 1.18494 D34 -2.84185 -0.00003 -0.04782 0.00794 -0.03987 -2.88173 D35 1.30842 0.00009 -0.04677 0.00884 -0.03796 1.27046 D36 -0.79248 -0.00013 -0.05058 0.01022 -0.04035 -0.83283 D37 1.07801 0.00058 -0.00067 0.00752 0.00690 1.08491 D38 3.13805 -0.00017 -0.00153 0.00381 0.00231 3.14035 D39 -1.04510 0.00040 0.00124 0.00556 0.00683 -1.03828 D40 3.11979 -0.00005 0.01961 -0.02203 -0.00242 3.11737 D41 1.04246 -0.00006 0.01683 -0.01786 -0.00106 1.04141 D42 -1.03672 -0.00027 0.01654 -0.01846 -0.00189 -1.03862 D43 3.10977 0.00035 0.00480 0.00564 0.01045 3.12022 D44 -0.03028 0.00031 -0.00245 0.01708 0.01461 -0.01567 D45 -0.13316 0.00014 0.01641 -0.00354 0.01289 -0.12027 D46 3.00997 0.00010 0.00917 0.00790 0.01705 3.02702 D47 0.96301 -0.00009 0.00334 -0.00944 -0.00607 0.95693 D48 -1.29590 -0.00003 0.00124 -0.00695 -0.00569 -1.30159 D49 2.90742 -0.00010 0.00120 -0.00612 -0.00489 2.90253 D50 -1.15589 -0.00022 0.00554 -0.01002 -0.00444 -1.16033 D51 2.86838 -0.00016 0.00343 -0.00753 -0.00405 2.86433 D52 0.78852 -0.00023 0.00340 -0.00670 -0.00326 0.78526 D53 3.08087 0.00030 0.00728 -0.00560 0.00169 3.08256 D54 0.82196 0.00036 0.00517 -0.00311 0.00208 0.82404 D55 -1.25791 0.00029 0.00513 -0.00227 0.00288 -1.25503 D56 -1.45962 0.00002 -0.05459 0.01997 -0.03464 -1.49427 D57 0.68285 0.00041 -0.05444 0.02240 -0.03200 0.65085 D58 2.77429 -0.00022 -0.05978 0.02037 -0.03942 2.73487 D59 -1.09171 -0.00009 0.00093 0.00110 0.00206 -1.08964 D60 1.17927 0.00063 0.00456 0.00104 0.00562 1.18490 D61 -3.08291 0.00027 0.00368 0.00020 0.00392 -3.07898 D62 2.18769 -0.00008 -0.00830 0.00703 -0.00132 2.18637 D63 -2.05748 -0.00033 -0.01013 0.00623 -0.00377 -2.06125 D64 0.04542 0.00047 -0.00381 0.00976 0.00590 0.05131 D65 -0.95542 -0.00004 -0.00111 -0.00424 -0.00543 -0.96085 D66 1.08259 -0.00028 -0.00294 -0.00505 -0.00788 1.07471 D67 -3.09769 0.00051 0.00338 -0.00151 0.00179 -3.09590 D68 -3.02475 0.00006 0.00371 -0.02874 -0.02503 -3.04978 D69 -0.92967 -0.00013 0.00215 -0.02889 -0.02673 -0.95640 D70 1.11422 -0.00007 0.00353 -0.02899 -0.02545 1.08876 D71 1.05838 0.00003 0.00275 -0.02928 -0.02655 1.03183 D72 -3.12973 -0.00015 0.00119 -0.02942 -0.02825 3.12521 D73 -1.08584 -0.00009 0.00257 -0.02953 -0.02697 -1.11282 D74 -0.93387 0.00010 0.00331 -0.02992 -0.02660 -0.96047 D75 1.16121 -0.00008 0.00175 -0.03006 -0.02829 1.13292 D76 -3.07809 -0.00002 0.00313 -0.03017 -0.02702 -3.10511 D77 -3.08928 -0.00013 0.00543 -0.00195 0.00347 -3.08581 D78 1.14602 0.00026 0.00623 -0.00077 0.00546 1.15148 D79 -0.94637 -0.00020 0.00477 -0.00178 0.00300 -0.94337 Item Value Threshold Converged? Maximum Force 0.001797 0.002500 YES RMS Force 0.000448 0.001667 YES Maximum Displacement 0.154009 0.010000 NO RMS Displacement 0.037806 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537511 0.000000 3 C 1.538068 2.532379 0.000000 4 N 1.445935 2.451097 2.482559 0.000000 5 C 2.546020 1.544206 2.899433 3.816951 0.000000 6 O 2.390670 1.436852 3.019945 2.733443 2.466865 7 O 2.436943 2.858281 1.432873 3.724274 2.401394 8 O 2.375399 3.727690 1.389533 2.916111 4.125199 9 C 2.475230 3.589617 3.473429 1.371525 4.904546 10 C 2.944474 2.554432 2.424162 4.257879 1.538966 11 O 3.036945 2.419377 3.533083 4.363660 1.422222 12 C 3.817487 4.759145 4.693920 2.442721 6.195990 13 O 2.830795 4.022528 3.789966 2.281872 5.111922 14 C 3.774215 3.262664 3.072182 4.796878 2.601390 15 O 4.704041 4.514542 3.604468 5.715203 3.792772 16 H 1.093656 2.159188 2.132843 2.046876 2.851570 17 H 2.150791 1.097791 3.460951 2.740677 2.159135 18 H 2.185431 2.855042 1.101636 2.732631 3.317350 19 H 2.103435 2.654043 2.915279 1.009408 4.094694 20 H 3.486294 2.168731 3.883502 4.604014 1.098360 21 H 3.226060 1.966530 3.933517 3.544428 2.728959 22 H 3.220109 4.429113 1.916074 3.792579 4.617057 23 H 3.867531 3.469275 3.301990 5.248701 2.142412 24 H 2.873472 2.765211 3.120127 4.262717 1.935635 25 H 4.479201 5.258825 5.549081 3.186166 6.711925 26 H 4.424470 5.563715 5.039327 3.135973 6.920637 27 H 4.003554 4.742353 4.799665 2.558447 6.235077 28 H 4.483264 3.621671 4.040393 5.495990 2.784217 29 H 3.457087 3.018113 2.854410 4.198637 2.905643 30 H 5.356162 5.114706 4.272576 6.218604 4.523424 6 7 8 9 10 6 O 0.000000 7 O 3.552268 0.000000 8 O 4.291832 2.273481 0.000000 9 C 4.038732 4.693820 3.419911 0.000000 10 C 3.076067 1.434171 3.596884 5.410109 0.000000 11 O 3.684856 2.865712 4.446413 5.154444 2.420595 12 C 4.854827 6.024336 4.586352 1.522485 6.691973 13 O 4.806996 4.799096 3.491022 1.222888 5.642478 14 C 3.074534 2.490388 4.294282 6.095591 1.529979 15 O 4.377097 2.860801 4.516672 6.942466 2.376807 16 H 3.331244 2.705191 2.521290 2.512114 3.370616 17 H 2.086896 3.792834 4.492928 3.593628 3.482266 18 H 2.786628 2.072713 2.062324 3.883079 2.681995 19 H 2.376604 4.170273 3.527449 2.070808 4.501468 20 H 2.672307 3.360806 5.170725 5.732966 2.180542 21 H 0.969445 4.288362 5.231062 4.767495 3.551997 22 H 4.874282 2.423210 0.971173 4.336433 3.777245 23 H 4.096999 2.003153 4.274391 6.319211 1.095613 24 H 4.072448 2.357989 3.804640 4.951149 2.389331 25 H 5.435433 6.802083 5.482845 2.145707 7.394229 26 H 5.682029 6.401070 4.641291 2.137335 7.242063 27 H 4.510219 6.167605 4.892806 2.205992 6.692251 28 H 3.334414 3.401156 5.321120 6.818111 2.136515 29 H 2.428597 2.817827 4.110341 5.544693 2.186026 30 H 4.722871 3.732971 5.174788 7.484248 3.222815 11 12 13 14 15 11 O 0.000000 12 C 6.576221 0.000000 13 O 5.027145 2.404232 0.000000 14 C 3.800364 7.163406 6.575659 0.000000 15 O 4.770453 8.002585 7.360287 1.421638 0.000000 16 H 2.795171 4.017385 2.360514 4.498884 5.348672 17 H 2.566351 4.705271 3.922841 4.270060 5.559464 18 H 4.266647 4.843882 4.469780 2.729602 3.211718 19 H 4.893075 2.575743 3.172983 4.729787 5.694622 20 H 2.027632 6.923689 6.019329 2.782434 4.067242 21 H 3.921758 5.499937 5.517976 3.448188 4.829154 22 H 4.988508 5.402032 4.420591 4.302058 4.211135 23 H 2.533472 7.666523 6.408229 2.120420 2.536212 24 H 0.973601 6.439473 4.692030 3.904507 4.656451 25 H 6.965502 1.093712 2.701742 7.949546 8.878487 26 H 7.264839 1.094886 2.729402 7.706575 8.393904 27 H 6.831886 1.094793 3.313332 6.937321 7.802265 28 H 3.982206 7.863090 7.313227 1.103632 2.095386 29 H 4.244173 6.448161 6.199502 1.095432 2.093217 30 H 5.613641 8.419386 8.013736 1.948835 0.968880 16 17 18 19 20 16 H 0.000000 17 H 2.404696 0.000000 18 H 3.057359 3.874665 0.000000 19 H 2.938002 2.998036 2.780316 0.000000 20 H 3.854406 2.533251 4.113329 4.716775 0.000000 21 H 4.052381 2.259691 3.707951 3.138347 2.542018 22 H 3.420016 5.290197 2.292554 4.282093 5.623557 23 H 4.081188 4.258993 3.652382 5.564455 2.561861 24 H 2.449874 3.073597 4.007675 4.919559 2.795231 25 H 4.529683 4.979625 5.781793 3.349436 7.377021 26 H 4.558505 5.619119 5.183526 3.332788 7.728651 27 H 4.466075 4.769295 4.708873 2.246176 6.857723 28 H 5.179741 4.477043 3.729994 5.359949 2.516493 29 H 4.372983 4.049845 2.202371 3.947769 3.129392 30 H 6.104357 6.161839 3.670024 6.056290 4.671177 21 22 23 24 25 21 H 0.000000 22 H 5.806589 0.000000 23 H 4.457703 4.330147 0.000000 24 H 4.499195 4.300119 2.439707 0.000000 25 H 5.955994 6.346619 8.339616 6.896849 0.000000 26 H 6.405416 5.357517 8.189313 7.003662 1.763624 27 H 5.101622 5.639676 7.731531 6.789356 1.784364 28 H 3.394929 5.383357 2.446815 4.309319 8.572026 29 H 2.902318 4.201038 3.053422 4.372271 7.265368 30 H 5.107845 4.827048 3.442591 5.565729 9.323669 26 27 28 29 30 26 H 0.000000 27 H 1.778712 0.000000 28 H 8.500942 7.586204 0.000000 29 H 7.000128 6.101883 1.769685 0.000000 30 H 8.801240 8.106222 2.373774 2.301636 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698048 -0.182061 -0.193394 2 6 0 -0.123376 -1.376612 0.318709 3 6 0 -0.154400 1.097920 -0.218575 4 7 0 1.906329 -0.028730 0.585884 5 6 0 -1.488713 -1.470080 -0.396618 6 8 0 -0.278864 -1.200619 1.736239 7 8 0 -1.371941 0.866633 -0.937758 8 8 0 0.550548 2.079735 -0.904060 9 6 0 3.152113 0.061046 0.019276 10 6 0 -2.240224 -0.127233 -0.376366 11 8 0 -1.284967 -1.882414 -1.742420 12 6 0 4.296730 0.248308 1.005555 13 8 0 3.342156 0.002740 -1.187347 14 6 0 -2.866517 0.268351 0.962330 15 8 0 -3.609142 1.460671 0.743383 16 1 0 1.012861 -0.378303 -1.222212 17 1 0 0.440570 -2.295465 0.111781 18 1 0 -0.398239 1.423197 0.805308 19 1 0 1.808935 -0.074645 1.589533 20 1 0 -2.092148 -2.254324 0.080059 21 1 0 -0.579632 -2.042108 2.112082 22 1 0 -0.011109 2.871628 -0.929045 23 1 0 -3.062349 -0.196239 -1.097279 24 1 0 -1.099390 -1.072992 -2.250650 25 1 0 5.041317 -0.536127 0.842896 26 1 0 4.780785 1.207481 0.794718 27 1 0 3.984185 0.237109 2.054726 28 1 0 -3.519605 -0.563324 1.278236 29 1 0 -2.107548 0.397496 1.741598 30 1 0 -3.967232 1.745929 1.597272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9903622 0.3692023 0.3502773 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.5298748448 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.935088066 A.U. after 12 cycles Convg = 0.5494D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000661627 RMS 0.000167112 Step number 17 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 2.42D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00202 0.00366 0.00536 0.00587 0.00641 Eigenvalues --- 0.00911 0.01277 0.01371 0.01393 0.01483 Eigenvalues --- 0.02097 0.02331 0.02607 0.03029 0.03257 Eigenvalues --- 0.04300 0.04438 0.04687 0.05235 0.05296 Eigenvalues --- 0.05453 0.05866 0.05994 0.06039 0.06240 Eigenvalues --- 0.06700 0.07134 0.07286 0.07496 0.07588 Eigenvalues --- 0.08064 0.09280 0.10337 0.11247 0.11866 Eigenvalues --- 0.13592 0.14729 0.15715 0.15902 0.15986 Eigenvalues --- 0.16049 0.16097 0.16133 0.16389 0.16674 Eigenvalues --- 0.17385 0.17933 0.19178 0.19711 0.21334 Eigenvalues --- 0.22024 0.22226 0.24932 0.25435 0.25802 Eigenvalues --- 0.26692 0.27213 0.27874 0.28408 0.34183 Eigenvalues --- 0.34301 0.34399 0.34425 0.34478 0.34534 Eigenvalues --- 0.34649 0.34696 0.34731 0.35241 0.37575 Eigenvalues --- 0.38268 0.38874 0.41182 0.41810 0.42179 Eigenvalues --- 0.42508 0.45470 0.51231 0.51256 0.51349 Eigenvalues --- 0.51461 0.62320 0.67127 0.971351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.109 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.41407 0.03846 -0.44832 -0.26575 0.10655 DIIS coeff's: 0.15499 Cosine: 0.818 > 0.500 Length: 1.123 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03159319 RMS(Int)= 0.00050022 Iteration 2 RMS(Cart)= 0.00086316 RMS(Int)= 0.00003004 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90547 -0.00022 -0.00166 0.00204 0.00038 2.90586 R2 2.90653 0.00020 -0.00131 0.00123 -0.00007 2.90646 R3 2.73242 0.00029 -0.00092 0.00100 0.00008 2.73250 R4 2.06671 0.00000 -0.00010 -0.00001 -0.00011 2.06660 R5 2.91813 -0.00011 0.00175 -0.00045 0.00131 2.91944 R6 2.71526 0.00066 -0.00096 0.00138 0.00041 2.71567 R7 2.07452 -0.00014 0.00001 -0.00035 -0.00034 2.07418 R8 2.70774 -0.00033 0.00021 -0.00191 -0.00172 2.70602 R9 2.62584 -0.00019 0.00025 -0.00023 0.00002 2.62586 R10 2.08179 0.00003 0.00009 0.00015 0.00023 2.08202 R11 2.59181 0.00022 -0.00145 0.00085 -0.00061 2.59120 R12 1.90751 0.00056 -0.00020 0.00077 0.00057 1.90807 R13 2.90822 -0.00033 -0.00019 0.00032 0.00012 2.90834 R14 2.68761 0.00018 0.00025 -0.00025 -0.00000 2.68761 R15 2.07560 -0.00013 -0.00086 0.00027 -0.00059 2.07501 R16 1.83199 -0.00003 0.00009 0.00002 0.00011 1.83209 R17 2.71019 -0.00044 0.00058 0.00057 0.00115 2.71134 R18 1.83525 -0.00000 0.00054 -0.00011 0.00043 1.83568 R19 2.87708 -0.00004 -0.00120 0.00033 -0.00087 2.87621 R20 2.31092 -0.00016 0.00056 0.00001 0.00057 2.31149 R21 2.89124 -0.00003 -0.00137 0.00087 -0.00050 2.89074 R22 2.07041 -0.00007 -0.00050 -0.00007 -0.00057 2.06983 R23 1.83984 -0.00037 0.00002 -0.00062 -0.00060 1.83924 R24 2.06682 0.00019 -0.00027 0.00075 0.00047 2.06729 R25 2.06903 -0.00015 0.00007 -0.00033 -0.00026 2.06878 R26 2.06886 0.00003 0.00010 -0.00008 0.00003 2.06888 R27 2.68651 0.00017 0.00024 0.00020 0.00044 2.68695 R28 2.08556 0.00000 -0.00016 0.00012 -0.00003 2.08553 R29 2.07007 0.00000 -0.00026 0.00008 -0.00019 2.06988 R30 1.83092 -0.00005 -0.00006 -0.00000 -0.00007 1.83085 A1 1.93469 -0.00018 0.00033 -0.00285 -0.00255 1.93214 A2 1.92765 -0.00019 0.00173 0.00142 0.00312 1.93077 A3 1.90467 0.00020 -0.00107 0.00239 0.00131 1.90597 A4 1.96461 0.00034 0.00197 0.00115 0.00314 1.96775 A5 1.86864 -0.00009 -0.00235 0.00102 -0.00130 1.86735 A6 1.86030 -0.00007 -0.00091 -0.00305 -0.00394 1.85636 A7 1.94455 -0.00008 -0.00123 0.00068 -0.00053 1.94402 A8 1.86632 -0.00008 -0.00047 -0.00082 -0.00131 1.86501 A9 1.88921 0.00009 -0.00115 0.00225 0.00111 1.89032 A10 1.94845 0.00022 0.00279 -0.00090 0.00189 1.95034 A11 1.89255 -0.00014 -0.00042 -0.00135 -0.00180 1.89075 A12 1.92205 -0.00000 0.00043 0.00027 0.00068 1.92273 A13 1.92286 0.00005 0.00139 -0.00399 -0.00260 1.92026 A14 1.89116 0.00006 -0.00321 0.00320 -0.00001 1.89116 A15 1.93177 -0.00001 0.00194 0.00102 0.00296 1.93473 A16 1.87290 -0.00007 0.00072 -0.00051 0.00022 1.87312 A17 1.90294 -0.00002 -0.00114 0.00043 -0.00072 1.90222 A18 1.94139 -0.00001 0.00026 -0.00027 0.00001 1.94140 A19 2.14518 -0.00038 -0.00233 -0.00083 -0.00332 2.14186 A20 2.03803 0.00028 0.00206 0.00040 0.00229 2.04032 A21 2.09599 0.00008 0.00042 -0.00055 -0.00030 2.09570 A22 1.95287 0.00009 0.00117 -0.00011 0.00106 1.95393 A23 1.90628 -0.00006 0.00155 0.00145 0.00300 1.90928 A24 1.90492 0.00009 0.00270 -0.00091 0.00177 1.90669 A25 1.91281 0.00003 -0.00225 0.00032 -0.00196 1.91085 A26 1.92733 -0.00016 -0.00178 0.00147 -0.00030 1.92703 A27 1.85706 0.00000 -0.00140 -0.00233 -0.00378 1.85328 A28 1.88570 0.00014 -0.00168 0.00133 -0.00036 1.88535 A29 2.01510 -0.00003 -0.00164 -0.00025 -0.00190 2.01320 A30 1.87071 -0.00001 -0.00141 -0.00027 -0.00168 1.86903 A31 2.00789 -0.00022 0.00138 -0.00081 0.00062 2.00851 A32 2.14798 0.00011 -0.00107 0.00097 -0.00006 2.14792 A33 2.12730 0.00010 -0.00046 -0.00012 -0.00054 2.12676 A34 1.87956 0.00002 -0.00393 0.00248 -0.00146 1.87811 A35 2.02307 -0.00013 0.00323 -0.00316 0.00008 2.02315 A36 1.87844 -0.00002 -0.00084 -0.00025 -0.00111 1.87733 A37 1.99452 0.00008 0.00010 -0.00156 -0.00142 1.99310 A38 1.81355 -0.00009 -0.00054 0.00011 -0.00044 1.81311 A39 1.85965 0.00014 0.00167 0.00276 0.00442 1.86407 A40 1.85483 -0.00014 -0.00270 -0.00001 -0.00272 1.85212 A41 1.90420 -0.00031 -0.00021 -0.00194 -0.00215 1.90205 A42 1.89166 0.00023 -0.00081 0.00268 0.00192 1.89358 A43 1.98770 0.00007 0.00089 -0.00047 0.00049 1.98819 A44 1.87413 -0.00002 0.00049 -0.00089 -0.00044 1.87369 A45 1.90661 -0.00002 0.00033 -0.00104 -0.00069 1.90592 A46 1.89623 0.00005 -0.00093 0.00167 0.00085 1.89708 A47 1.87122 -0.00006 -0.00051 0.00095 0.00044 1.87166 A48 1.87323 -0.00015 -0.00049 -0.00201 -0.00250 1.87074 A49 1.94906 0.00000 0.00003 0.00047 0.00050 1.94956 A50 1.94657 0.00003 0.00033 -0.00069 -0.00035 1.94621 A51 1.95261 0.00012 0.00008 0.00120 0.00128 1.95389 A52 1.87048 0.00005 0.00052 -0.00007 0.00045 1.87093 A53 1.87996 0.00001 0.00011 -0.00080 -0.00070 1.87926 D1 0.84539 0.00002 -0.00313 0.00625 0.00316 0.84854 D2 -1.28806 -0.00015 -0.00551 0.00748 0.00200 -1.28606 D3 2.92476 -0.00015 -0.00513 0.00642 0.00133 2.92608 D4 3.03515 0.00019 0.00096 0.00670 0.00765 3.04281 D5 0.90171 0.00002 -0.00142 0.00793 0.00650 0.90821 D6 -1.16866 0.00002 -0.00103 0.00687 0.00582 -1.16284 D7 -1.20846 0.00011 0.00021 0.00523 0.00545 -1.20301 D8 2.94128 -0.00005 -0.00217 0.00646 0.00430 2.94558 D9 0.87091 -0.00005 -0.00178 0.00540 0.00362 0.87453 D10 -0.91496 -0.00012 0.00137 -0.01062 -0.00924 -0.92420 D11 -2.95909 -0.00010 0.00159 -0.00964 -0.00804 -2.96713 D12 1.19101 -0.00011 0.00210 -0.01204 -0.00992 1.18109 D13 -3.08382 0.00001 -0.00257 -0.01116 -0.01373 -3.09756 D14 1.15523 0.00004 -0.00235 -0.01017 -0.01254 1.14269 D15 -0.97785 0.00002 -0.00183 -0.01258 -0.01442 -0.99227 D16 1.16075 -0.00003 -0.00117 -0.00872 -0.00987 1.15088 D17 -0.88338 -0.00001 -0.00095 -0.00773 -0.00867 -0.89206 D18 -3.01646 -0.00003 -0.00043 -0.01014 -0.01055 -3.02701 D19 2.23343 -0.00028 -0.04602 -0.02166 -0.06770 2.16573 D20 -0.81232 -0.00004 -0.04309 -0.00985 -0.05296 -0.86528 D21 -1.87701 -0.00041 -0.04289 -0.02348 -0.06634 -1.94335 D22 1.36042 -0.00017 -0.03996 -0.01166 -0.05159 1.30883 D23 0.16656 -0.00037 -0.04513 -0.02351 -0.06864 0.09792 D24 -2.87919 -0.00013 -0.04220 -0.01169 -0.05389 -2.93308 D25 -0.88241 -0.00009 -0.00179 0.00362 0.00185 -0.88057 D26 1.23862 -0.00003 -0.00282 0.00495 0.00213 1.24075 D27 -3.02087 -0.00001 -0.00221 0.00246 0.00028 -3.02059 D28 1.20292 -0.00010 -0.00134 0.00244 0.00110 1.20402 D29 -2.95923 -0.00004 -0.00238 0.00377 0.00139 -2.95784 D30 -0.93553 -0.00002 -0.00177 0.00128 -0.00047 -0.93600 D31 -2.95980 -0.00006 0.00062 0.00131 0.00194 -2.95785 D32 -0.83876 -0.00001 -0.00041 0.00263 0.00223 -0.83653 D33 1.18494 0.00002 0.00020 0.00015 0.00037 1.18531 D34 -2.88173 0.00005 -0.00181 0.00487 0.00305 -2.87867 D35 1.27046 0.00007 -0.00169 0.00511 0.00342 1.27388 D36 -0.83283 0.00011 -0.00324 0.00723 0.00399 -0.82885 D37 1.08491 0.00010 0.00258 0.00748 0.01007 1.09498 D38 3.14035 0.00016 -0.00007 0.00884 0.00878 -3.13405 D39 -1.03828 0.00009 0.00003 0.00846 0.00851 -1.02977 D40 3.11737 -0.00014 -0.01721 -0.01520 -0.03241 3.08496 D41 1.04141 -0.00019 -0.01753 -0.01192 -0.02946 1.01195 D42 -1.03862 -0.00012 -0.01676 -0.01197 -0.02872 -1.06734 D43 3.12022 0.00039 0.00383 0.01303 0.01686 3.13708 D44 -0.01567 0.00010 0.00502 0.00551 0.01052 -0.00515 D45 -0.12027 0.00015 0.00089 0.00088 0.00179 -0.11848 D46 3.02702 -0.00014 0.00208 -0.00663 -0.00455 3.02247 D47 0.95693 0.00005 0.00496 -0.00779 -0.00283 0.95411 D48 -1.30159 0.00003 0.00564 -0.00528 0.00036 -1.30123 D49 2.90253 -0.00006 0.00209 -0.00663 -0.00453 2.89800 D50 -1.16033 0.00004 0.00377 -0.00977 -0.00598 -1.16631 D51 2.86433 0.00002 0.00445 -0.00726 -0.00279 2.86154 D52 0.78526 -0.00007 0.00091 -0.00860 -0.00768 0.77758 D53 3.08256 0.00011 0.00793 -0.00798 -0.00004 3.08252 D54 0.82404 0.00009 0.00862 -0.00548 0.00315 0.82718 D55 -1.25503 0.00000 0.00507 -0.00682 -0.00175 -1.25678 D56 -1.49427 0.00041 0.02432 0.01879 0.04309 -1.45117 D57 0.65085 0.00051 0.02531 0.01980 0.04510 0.69595 D58 2.73487 0.00034 0.02113 0.02039 0.04154 2.77641 D59 -1.08964 -0.00001 -0.00414 0.00082 -0.00331 -1.09296 D60 1.18490 -0.00011 -0.00303 -0.00258 -0.00559 1.17930 D61 -3.07898 0.00005 -0.00131 0.00003 -0.00126 -3.08024 D62 2.18637 -0.00014 0.00235 -0.00150 0.00083 2.18720 D63 -2.06125 -0.00021 0.00226 -0.00214 0.00019 -2.06106 D64 0.05131 0.00006 0.00139 0.00161 0.00298 0.05430 D65 -0.96085 0.00014 0.00120 0.00591 0.00708 -0.95377 D66 1.07471 0.00007 0.00111 0.00528 0.00645 1.08116 D67 -3.09590 0.00035 0.00025 0.00903 0.00924 -3.08667 D68 -3.04978 0.00005 -0.02679 -0.00008 -0.02690 -3.07667 D69 -0.95640 -0.00004 -0.02693 -0.00146 -0.02841 -0.98481 D70 1.08876 -0.00006 -0.02657 -0.00251 -0.02910 1.05966 D71 1.03183 0.00006 -0.02425 0.00069 -0.02355 1.00828 D72 3.12521 -0.00002 -0.02439 -0.00069 -0.02507 3.10014 D73 -1.11282 -0.00005 -0.02403 -0.00174 -0.02576 -1.13857 D74 -0.96047 0.00004 -0.02470 -0.00035 -0.02503 -0.98550 D75 1.13292 -0.00004 -0.02483 -0.00173 -0.02655 1.10637 D76 -3.10511 -0.00007 -0.02447 -0.00277 -0.02724 -3.13235 D77 -3.08581 -0.00014 0.00043 -0.00670 -0.00627 -3.09208 D78 1.15148 0.00007 0.00113 -0.00446 -0.00333 1.14816 D79 -0.94337 -0.00010 0.00018 -0.00472 -0.00454 -0.94791 Item Value Threshold Converged? Maximum Force 0.000662 0.002500 YES RMS Force 0.000167 0.001667 YES Maximum Displacement 0.123499 0.010000 NO RMS Displacement 0.031454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537714 0.000000 3 C 1.538032 2.530287 0.000000 4 N 1.445979 2.453952 2.485161 0.000000 5 C 2.546303 1.544902 2.897864 3.819606 0.000000 6 O 2.389850 1.437070 3.015080 2.739223 2.469208 7 O 2.433977 2.856964 1.431964 3.723944 2.400648 8 O 2.375374 3.727127 1.389545 2.912364 4.126793 9 C 2.472753 3.565031 3.503194 1.371205 4.884451 10 C 2.944884 2.555975 2.422448 4.262783 1.539029 11 O 3.041399 2.422526 3.537376 4.366809 1.422220 12 C 3.816124 4.741341 4.721150 2.442537 6.181907 13 O 2.826687 3.978522 3.836315 2.281809 5.072002 14 C 3.773565 3.263939 3.065635 4.804225 2.601282 15 O 4.685417 4.506602 3.575775 5.699822 3.794219 16 H 1.093597 2.160284 2.131791 2.043947 2.850063 17 H 2.151662 1.097611 3.459977 2.742120 2.158269 18 H 2.187637 2.850202 1.101759 2.744667 3.310305 19 H 2.105131 2.678987 2.898018 1.009709 4.114446 20 H 3.487202 2.170422 3.881064 4.608752 1.098049 21 H 3.225089 1.966525 3.929375 3.548277 2.732822 22 H 3.219047 4.424918 1.915120 3.799575 4.606995 23 H 3.865695 3.469303 3.300189 5.250476 2.141414 24 H 2.848619 2.745272 3.112192 4.232590 1.933540 25 H 4.472203 5.220618 5.570942 3.185088 6.676347 26 H 4.428264 5.555333 5.084489 3.136788 6.917327 27 H 4.004301 4.740354 4.814152 2.559144 6.235717 28 H 4.496930 3.641481 4.041497 5.521590 2.794050 29 H 3.458000 3.008356 2.859384 4.209686 2.893484 30 H 5.341249 5.107940 4.249115 6.208349 4.523645 6 7 8 9 10 6 O 0.000000 7 O 3.552755 0.000000 8 O 4.285352 2.272935 0.000000 9 C 4.024477 4.706720 3.466809 0.000000 10 C 3.080483 1.434777 3.596136 5.412618 0.000000 11 O 3.688201 2.866097 4.456840 5.128877 2.418977 12 C 4.847812 6.039081 4.622959 1.522025 6.700039 13 O 4.777773 4.819921 3.580161 1.223189 5.639123 14 C 3.079653 2.489525 4.285805 6.106724 1.529715 15 O 4.370102 2.847541 4.481186 6.942555 2.377162 16 H 3.331631 2.696163 2.523716 2.499720 3.366166 17 H 2.087432 3.790328 4.494607 3.548384 3.482257 18 H 2.778140 2.071504 2.062437 3.927305 2.675419 19 H 2.403968 4.162273 3.492512 2.070592 4.509748 20 H 2.676793 3.360025 5.171051 5.708028 2.180145 21 H 0.969502 4.290420 5.225618 4.741234 3.558400 22 H 4.871663 2.408420 0.971400 4.397008 3.763617 23 H 4.101438 2.003110 4.274100 6.316602 1.095309 24 H 4.058721 2.361660 3.801844 4.898608 2.400511 25 H 5.401211 6.808214 5.527974 2.143907 7.384212 26 H 5.693943 6.432305 4.692977 2.138249 7.268469 27 H 4.517175 6.177585 4.902065 2.205932 6.704803 28 H 3.364767 3.399139 5.318105 6.837218 2.134387 29 H 2.417741 2.827924 4.116042 5.563563 2.186074 30 H 4.716900 3.724324 5.143653 7.491923 3.222845 11 12 13 14 15 11 O 0.000000 12 C 6.554752 0.000000 13 O 4.976054 2.403714 0.000000 14 C 3.798624 7.182986 6.583131 0.000000 15 O 4.772318 8.008940 7.367542 1.421872 0.000000 16 H 2.798498 4.006277 2.341824 4.494247 5.327469 17 H 2.567688 4.667637 3.845118 4.270875 5.553155 18 H 4.265546 4.890654 4.527887 2.716440 3.173498 19 H 4.914341 2.575621 3.172990 4.737243 5.669751 20 H 2.024606 6.905795 5.968563 2.783193 4.076016 21 H 3.925410 5.480423 5.470177 3.456439 4.830863 22 H 4.980839 5.462370 4.518357 4.287445 4.166733 23 H 2.527169 7.669563 6.398222 2.123313 2.552034 24 H 0.973283 6.389578 4.621687 3.913946 4.671537 25 H 6.927323 1.093962 2.696883 7.946156 8.867565 26 H 7.244886 1.094749 2.732606 7.753711 8.429901 27 H 6.827591 1.094806 3.313143 6.959453 7.803557 28 H 3.983559 7.894049 7.318782 1.103614 2.095331 29 H 4.235060 6.476248 6.216422 1.095333 2.094228 30 H 5.614018 8.435170 8.028912 1.948546 0.968845 16 17 18 19 20 16 H 0.000000 17 H 2.408223 0.000000 18 H 3.058581 3.871550 0.000000 19 H 2.940864 3.032534 2.765887 0.000000 20 H 3.854050 2.533721 4.104402 4.744463 0.000000 21 H 4.053060 2.258905 3.699141 3.170343 2.549200 22 H 3.413336 5.287147 2.301779 4.259168 5.612950 23 H 4.073077 4.256693 3.646693 5.571195 2.561118 24 H 2.415617 3.046080 3.998894 4.903614 2.796834 25 H 4.521979 4.918876 5.816130 3.349584 7.331115 26 H 4.540351 5.583857 5.259511 3.332760 7.723292 27 H 4.460150 4.757405 4.740691 2.246697 6.859575 28 H 5.186991 4.497272 3.725937 5.395981 2.529670 29 H 4.371255 4.037738 2.204603 3.954989 3.111002 30 H 6.086885 6.156317 3.637328 6.034809 4.677018 21 22 23 24 25 21 H 0.000000 22 H 5.803764 0.000000 23 H 4.464976 4.312689 0.000000 24 H 4.488264 4.284318 2.460277 0.000000 25 H 5.903048 6.411825 8.324811 6.835020 0.000000 26 H 6.404498 5.442677 8.209212 6.955093 1.763433 27 H 5.102280 5.672677 7.740452 6.752822 1.784139 28 H 3.431527 5.369034 2.437250 4.322088 8.576259 29 H 2.887443 4.211850 3.055806 4.371246 7.266587 30 H 5.109331 4.791676 3.454345 5.579210 9.319542 26 27 28 29 30 26 H 0.000000 27 H 1.779156 0.000000 28 H 8.556887 7.627381 0.000000 29 H 7.062182 6.130313 1.769883 0.000000 30 H 8.851751 8.115894 2.371928 2.303810 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697692 -0.153758 -0.183824 2 6 0 -0.101291 -1.352442 0.354089 3 6 0 -0.181693 1.107045 -0.234817 4 7 0 1.906910 0.038798 0.585310 5 6 0 -1.463064 -1.488985 -0.362605 6 8 0 -0.261665 -1.146019 1.767185 7 8 0 -1.386944 0.835232 -0.958702 8 8 0 0.506377 2.092556 -0.932072 9 6 0 3.153015 0.062834 0.013604 10 6 0 -2.240768 -0.160999 -0.378105 11 8 0 -1.251791 -1.930596 -1.697915 12 6 0 4.304179 0.282960 0.984648 13 8 0 3.339522 -0.081390 -1.186648 14 6 0 -2.878663 0.255782 0.948323 15 8 0 -3.614673 1.447907 0.705733 16 1 0 1.014900 -0.363824 -1.209107 17 1 0 0.479512 -2.265127 0.168552 18 1 0 -0.442069 1.444924 0.781015 19 1 0 1.810774 0.059279 1.590222 20 1 0 -2.053891 -2.273046 0.129211 21 1 0 -0.543878 -1.984957 2.162751 22 1 0 -0.084518 2.860721 -0.998271 23 1 0 -3.055557 -0.263581 -1.102879 24 1 0 -1.041440 -1.133905 -2.215907 25 1 0 5.028263 -0.528723 0.867913 26 1 0 4.811998 1.214767 0.715700 27 1 0 3.995160 0.341765 2.033289 28 1 0 -3.538639 -0.569605 1.266334 29 1 0 -2.127650 0.391017 1.734099 30 1 0 -3.984396 1.742554 1.551397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9914116 0.3695145 0.3501327 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.5237537329 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.935219436 A.U. after 12 cycles Convg = 0.5345D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000394442 RMS 0.000097156 Step number 18 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.98D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00209 0.00388 0.00484 0.00603 0.00621 Eigenvalues --- 0.00920 0.01278 0.01373 0.01395 0.01481 Eigenvalues --- 0.02009 0.02336 0.02666 0.03012 0.03268 Eigenvalues --- 0.04305 0.04431 0.04688 0.05228 0.05305 Eigenvalues --- 0.05460 0.05865 0.06004 0.06034 0.06249 Eigenvalues --- 0.06712 0.07005 0.07271 0.07539 0.07634 Eigenvalues --- 0.08056 0.09278 0.10345 0.11241 0.11886 Eigenvalues --- 0.13594 0.14610 0.15617 0.15894 0.15984 Eigenvalues --- 0.16014 0.16086 0.16133 0.16403 0.16711 Eigenvalues --- 0.17328 0.18236 0.19112 0.19731 0.21264 Eigenvalues --- 0.21959 0.22271 0.24919 0.25437 0.25789 Eigenvalues --- 0.26689 0.27249 0.27946 0.28477 0.34180 Eigenvalues --- 0.34297 0.34402 0.34430 0.34474 0.34528 Eigenvalues --- 0.34647 0.34689 0.34723 0.35245 0.37501 Eigenvalues --- 0.38178 0.38863 0.41146 0.41872 0.42118 Eigenvalues --- 0.42566 0.45456 0.51241 0.51257 0.51303 Eigenvalues --- 0.51455 0.62089 0.67203 0.971321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.143 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20105 -0.14399 -0.05812 0.06660 -0.07392 DIIS coeff's: 0.03498 -0.02659 Cosine: 0.933 > 0.500 Length: 1.242 GDIIS step was calculated using 7 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00769985 RMS(Int)= 0.00005752 Iteration 2 RMS(Cart)= 0.00006593 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90586 0.00002 -0.00008 0.00076 0.00068 2.90654 R2 2.90646 -0.00000 -0.00003 0.00000 -0.00003 2.90643 R3 2.73250 0.00010 -0.00033 0.00068 0.00035 2.73285 R4 2.06660 0.00001 -0.00001 0.00017 0.00016 2.06676 R5 2.91944 -0.00022 0.00039 -0.00024 0.00015 2.91959 R6 2.71567 0.00032 0.00025 0.00064 0.00089 2.71656 R7 2.07418 -0.00007 -0.00014 -0.00020 -0.00033 2.07385 R8 2.70602 -0.00024 -0.00034 -0.00108 -0.00142 2.70460 R9 2.62586 0.00015 0.00033 0.00018 0.00051 2.62637 R10 2.08202 -0.00001 0.00002 -0.00001 0.00001 2.08203 R11 2.59120 0.00039 -0.00017 0.00069 0.00052 2.59172 R12 1.90807 0.00020 0.00010 0.00041 0.00051 1.90859 R13 2.90834 -0.00013 0.00007 -0.00080 -0.00073 2.90761 R14 2.68761 0.00023 0.00027 0.00018 0.00045 2.68806 R15 2.07501 0.00001 -0.00022 -0.00015 -0.00037 2.07464 R16 1.83209 -0.00008 -0.00008 -0.00018 -0.00026 1.83183 R17 2.71134 -0.00032 0.00036 -0.00108 -0.00073 2.71061 R18 1.83568 -0.00013 0.00016 -0.00022 -0.00006 1.83562 R19 2.87621 0.00007 -0.00042 0.00047 0.00006 2.87627 R20 2.31149 -0.00013 0.00018 -0.00023 -0.00006 2.31143 R21 2.89074 0.00013 -0.00018 0.00051 0.00033 2.89107 R22 2.06983 -0.00004 -0.00009 -0.00021 -0.00030 2.06953 R23 1.83924 -0.00004 -0.00025 -0.00007 -0.00032 1.83892 R24 2.06729 0.00004 0.00003 0.00013 0.00016 2.06745 R25 2.06878 -0.00006 -0.00001 -0.00015 -0.00016 2.06862 R26 2.06888 -0.00000 0.00005 -0.00006 -0.00001 2.06887 R27 2.68695 0.00003 0.00011 0.00002 0.00013 2.68708 R28 2.08553 0.00005 -0.00008 0.00014 0.00007 2.08559 R29 2.06988 0.00005 -0.00008 0.00028 0.00020 2.07008 R30 1.83085 0.00001 -0.00001 0.00002 0.00001 1.83086 A1 1.93214 -0.00008 -0.00063 -0.00038 -0.00102 1.93112 A2 1.93077 0.00006 0.00037 -0.00026 0.00011 1.93088 A3 1.90597 0.00008 0.00083 0.00086 0.00170 1.90767 A4 1.96775 -0.00002 0.00096 -0.00111 -0.00014 1.96762 A5 1.86735 0.00002 -0.00050 0.00047 -0.00003 1.86732 A6 1.85636 -0.00005 -0.00107 0.00055 -0.00052 1.85584 A7 1.94402 -0.00002 -0.00019 0.00185 0.00165 1.94566 A8 1.86501 0.00006 0.00030 -0.00046 -0.00015 1.86486 A9 1.89032 0.00001 0.00052 0.00003 0.00055 1.89087 A10 1.95034 -0.00004 0.00009 -0.00082 -0.00073 1.94961 A11 1.89075 -0.00001 -0.00069 -0.00062 -0.00131 1.88943 A12 1.92273 0.00000 0.00001 0.00005 0.00006 1.92279 A13 1.92026 -0.00001 -0.00055 -0.00044 -0.00100 1.91926 A14 1.89116 0.00013 -0.00004 0.00129 0.00125 1.89241 A15 1.93473 -0.00010 0.00087 -0.00166 -0.00079 1.93393 A16 1.87312 -0.00004 -0.00013 0.00031 0.00018 1.87330 A17 1.90222 0.00004 0.00001 0.00041 0.00042 1.90265 A18 1.94140 -0.00002 -0.00020 0.00015 -0.00005 1.94134 A19 2.14186 -0.00008 -0.00050 -0.00084 -0.00140 2.14046 A20 2.04032 0.00019 0.00006 0.00115 0.00114 2.04147 A21 2.09570 -0.00013 -0.00007 -0.00089 -0.00104 2.09466 A22 1.95393 0.00001 0.00026 0.00024 0.00049 1.95443 A23 1.90928 -0.00016 0.00041 0.00010 0.00051 1.90980 A24 1.90669 -0.00005 0.00021 -0.00176 -0.00155 1.90514 A25 1.91085 0.00014 -0.00014 0.00081 0.00068 1.91153 A26 1.92703 0.00001 -0.00010 0.00061 0.00052 1.92755 A27 1.85328 0.00004 -0.00071 -0.00002 -0.00072 1.85256 A28 1.88535 0.00017 0.00012 0.00026 0.00038 1.88573 A29 2.01320 0.00008 -0.00063 -0.00042 -0.00107 2.01213 A30 1.86903 -0.00002 -0.00081 -0.00042 -0.00123 1.86780 A31 2.00851 -0.00015 0.00023 -0.00047 -0.00024 2.00826 A32 2.14792 0.00003 0.00013 -0.00030 -0.00018 2.14774 A33 2.12676 0.00012 -0.00036 0.00078 0.00041 2.12717 A34 1.87811 0.00001 -0.00030 -0.00088 -0.00118 1.87693 A35 2.02315 -0.00015 -0.00007 -0.00081 -0.00088 2.02227 A36 1.87733 0.00007 -0.00009 0.00047 0.00038 1.87771 A37 1.99310 0.00014 -0.00032 0.00089 0.00057 1.99367 A38 1.81311 -0.00006 0.00000 -0.00024 -0.00023 1.81287 A39 1.86407 0.00001 0.00082 0.00065 0.00147 1.86553 A40 1.85212 0.00033 0.00046 0.00080 0.00126 1.85338 A41 1.90205 -0.00020 -0.00030 -0.00174 -0.00204 1.90001 A42 1.89358 0.00016 0.00022 0.00149 0.00171 1.89528 A43 1.98819 -0.00000 0.00021 -0.00003 0.00018 1.98837 A44 1.87369 -0.00001 -0.00002 -0.00024 -0.00025 1.87344 A45 1.90592 0.00002 -0.00003 -0.00026 -0.00030 1.90562 A46 1.89708 0.00003 -0.00009 0.00078 0.00069 1.89777 A47 1.87166 0.00007 0.00006 0.00031 0.00037 1.87203 A48 1.87074 -0.00006 -0.00059 -0.00025 -0.00084 1.86990 A49 1.94956 -0.00005 0.00011 -0.00033 -0.00022 1.94934 A50 1.94621 0.00000 0.00008 0.00018 0.00026 1.94647 A51 1.95389 -0.00001 0.00017 -0.00023 -0.00006 1.95384 A52 1.87093 0.00005 0.00013 0.00031 0.00044 1.87137 A53 1.87926 0.00006 -0.00020 0.00045 0.00025 1.87952 D1 0.84854 0.00002 0.00089 -0.00431 -0.00342 0.84512 D2 -1.28606 0.00004 0.00070 -0.00412 -0.00342 -1.28948 D3 2.92608 0.00000 0.00025 -0.00396 -0.00370 2.92238 D4 3.04281 -0.00003 0.00196 -0.00622 -0.00427 3.03854 D5 0.90821 -0.00000 0.00177 -0.00603 -0.00427 0.90394 D6 -1.16284 -0.00004 0.00132 -0.00586 -0.00455 -1.16738 D7 -1.20301 -0.00000 0.00137 -0.00518 -0.00382 -1.20683 D8 2.94558 0.00002 0.00117 -0.00500 -0.00382 2.94176 D9 0.87453 -0.00002 0.00073 -0.00483 -0.00410 0.87043 D10 -0.92420 0.00001 -0.00244 0.00140 -0.00104 -0.92524 D11 -2.96713 -0.00001 -0.00196 0.00053 -0.00143 -2.96856 D12 1.18109 -0.00001 -0.00223 0.00055 -0.00168 1.17941 D13 -3.09756 0.00002 -0.00317 0.00286 -0.00031 -3.09786 D14 1.14269 -0.00001 -0.00268 0.00199 -0.00069 1.14200 D15 -0.99227 -0.00000 -0.00296 0.00201 -0.00095 -0.99321 D16 1.15088 0.00007 -0.00209 0.00251 0.00042 1.15130 D17 -0.89206 0.00005 -0.00160 0.00164 0.00003 -0.89202 D18 -3.02701 0.00005 -0.00188 0.00166 -0.00022 -3.02724 D19 2.16573 -0.00001 -0.01005 -0.00491 -0.01496 2.15076 D20 -0.86528 0.00013 -0.00336 0.00120 -0.00216 -0.86744 D21 -1.94335 -0.00009 -0.00987 -0.00644 -0.01632 -1.95967 D22 1.30883 0.00004 -0.00318 -0.00033 -0.00351 1.30532 D23 0.09792 -0.00011 -0.01062 -0.00613 -0.01675 0.08117 D24 -2.93308 0.00003 -0.00393 -0.00002 -0.00394 -2.93703 D25 -0.88057 -0.00004 0.00038 0.00372 0.00410 -0.87646 D26 1.24075 0.00004 0.00067 0.00497 0.00564 1.24639 D27 -3.02059 -0.00002 0.00017 0.00402 0.00419 -3.01640 D28 1.20402 -0.00000 0.00069 0.00384 0.00454 1.20856 D29 -2.95784 0.00007 0.00098 0.00509 0.00607 -2.95177 D30 -0.93600 0.00001 0.00049 0.00414 0.00463 -0.93137 D31 -2.95785 -0.00003 0.00030 0.00297 0.00327 -2.95458 D32 -0.83653 0.00005 0.00058 0.00422 0.00481 -0.83172 D33 1.18531 -0.00002 0.00009 0.00327 0.00336 1.18867 D34 -2.87867 0.00004 0.01198 0.00742 0.01940 -2.85928 D35 1.27388 0.00006 0.01197 0.00593 0.01790 1.29179 D36 -0.82885 0.00009 0.01277 0.00723 0.02000 -0.80885 D37 1.09498 0.00003 0.00243 0.00374 0.00617 1.10116 D38 -3.13405 0.00016 0.00201 0.00522 0.00723 -3.12683 D39 -1.02977 0.00013 0.00170 0.00581 0.00751 -1.02226 D40 3.08496 -0.00005 -0.01390 -0.00707 -0.02097 3.06399 D41 1.01195 -0.00009 -0.01316 -0.00741 -0.02057 0.99138 D42 -1.06734 -0.00010 -0.01297 -0.00819 -0.02116 -1.08850 D43 3.13708 0.00009 0.00534 0.00030 0.00563 -3.14047 D44 -0.00515 0.00016 0.00447 0.00675 0.01121 0.00606 D45 -0.11848 -0.00003 -0.00156 -0.00587 -0.00742 -0.12590 D46 3.02247 0.00004 -0.00243 0.00057 -0.00184 3.02063 D47 0.95411 0.00000 -0.00064 -0.00058 -0.00122 0.95288 D48 -1.30123 -0.00007 0.00012 -0.00038 -0.00026 -1.30149 D49 2.89800 -0.00004 -0.00081 -0.00104 -0.00186 2.89613 D50 -1.16631 0.00010 -0.00124 -0.00143 -0.00267 -1.16898 D51 2.86154 0.00002 -0.00048 -0.00122 -0.00170 2.85984 D52 0.77758 0.00006 -0.00141 -0.00189 -0.00330 0.77427 D53 3.08252 -0.00004 -0.00026 -0.00224 -0.00249 3.08003 D54 0.82718 -0.00012 0.00051 -0.00203 -0.00153 0.82566 D55 -1.25678 -0.00008 -0.00043 -0.00270 -0.00313 -1.25991 D56 -1.45117 0.00010 0.01543 0.00606 0.02149 -1.42968 D57 0.69595 0.00011 0.01593 0.00695 0.02288 0.71883 D58 2.77641 0.00021 0.01535 0.00810 0.02345 2.79986 D59 -1.09296 -0.00001 -0.00070 -0.00385 -0.00455 -1.09750 D60 1.17930 -0.00010 -0.00130 -0.00499 -0.00629 1.17301 D61 -3.08024 -0.00006 -0.00047 -0.00391 -0.00439 -3.08463 D62 2.18720 0.00003 0.00103 0.00441 0.00544 2.19264 D63 -2.06106 0.00000 0.00098 0.00400 0.00497 -2.05609 D64 0.05430 0.00015 0.00116 0.00605 0.00721 0.06150 D65 -0.95377 -0.00004 0.00188 -0.00195 -0.00006 -0.95383 D66 1.08116 -0.00007 0.00183 -0.00236 -0.00053 1.08063 D67 -3.08667 0.00008 0.00201 -0.00030 0.00170 -3.08496 D68 -3.07667 0.00002 -0.00897 0.00881 -0.00016 -3.07684 D69 -0.98481 0.00003 -0.00916 0.00905 -0.00011 -0.98492 D70 1.05966 0.00002 -0.00930 0.00909 -0.00021 1.05945 D71 1.00828 0.00002 -0.00819 0.00998 0.00179 1.01007 D72 3.10014 0.00003 -0.00838 0.01022 0.00184 3.10199 D73 -1.13857 0.00002 -0.00852 0.01026 0.00175 -1.13683 D74 -0.98550 0.00002 -0.00853 0.00938 0.00085 -0.98465 D75 1.10637 0.00002 -0.00872 0.00962 0.00090 1.10727 D76 -3.13235 0.00001 -0.00886 0.00967 0.00080 -3.13155 D77 -3.09208 -0.00008 -0.00246 -0.00566 -0.00812 -3.10020 D78 1.14816 -0.00004 -0.00183 -0.00564 -0.00747 1.14069 D79 -0.94791 -0.00009 -0.00216 -0.00601 -0.00817 -0.95608 Item Value Threshold Converged? Maximum Force 0.000394 0.002500 YES RMS Force 0.000097 0.001667 YES Maximum Displacement 0.032993 0.010000 NO RMS Displacement 0.007707 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538073 0.000000 3 C 1.538017 2.529678 0.000000 4 N 1.446164 2.454496 2.485188 0.000000 5 C 2.548094 1.544980 2.897152 3.820880 0.000000 6 O 2.390380 1.437542 3.016610 2.737515 2.469050 7 O 2.432513 2.855030 1.431213 3.722775 2.398993 8 O 2.376640 3.727946 1.389814 2.913374 4.128354 9 C 2.472208 3.559315 3.509735 1.371481 4.882232 10 C 2.945325 2.556145 2.420670 4.262393 1.538641 11 O 3.047393 2.423220 3.541411 4.373182 1.422459 12 C 3.815893 4.736356 4.727520 2.442603 6.179440 13 O 2.825237 3.970744 3.843521 2.281920 5.068762 14 C 3.771621 3.263581 3.061084 4.800140 2.600386 15 O 4.683823 4.506592 3.571856 5.695875 3.793859 16 H 1.093683 2.161911 2.131817 2.043784 2.855420 17 H 2.152257 1.097434 3.459344 2.745195 2.157229 18 H 2.187051 2.847888 1.101763 2.744314 3.305969 19 H 2.106220 2.681355 2.897482 1.009981 4.115822 20 H 3.487466 2.169205 3.878796 4.607733 1.097853 21 H 3.223458 1.967095 3.933871 3.539090 2.741081 22 H 3.218860 4.422623 1.914503 3.805676 4.599733 23 H 3.866293 3.469257 3.298550 5.250453 2.141245 24 H 2.842460 2.736178 3.113834 4.225401 1.934498 25 H 4.470561 5.212206 5.575611 3.185823 6.670249 26 H 4.429159 5.552269 5.094220 3.136093 6.917560 27 H 4.004663 4.736980 4.819581 2.559415 6.233658 28 H 4.494929 3.640515 4.036969 5.517301 2.792311 29 H 3.454169 3.007437 2.853416 4.203153 2.892238 30 H 5.342368 5.109662 4.248834 6.207427 4.523111 6 7 8 9 10 6 O 0.000000 7 O 3.554914 0.000000 8 O 4.286736 2.272693 0.000000 9 C 4.017344 4.709543 3.479988 0.000000 10 C 3.082991 1.434393 3.595101 5.413152 0.000000 11 O 3.688269 2.866717 4.465171 5.131591 2.419422 12 C 4.840327 6.042308 4.634941 1.522056 6.700459 13 O 4.769682 4.822907 3.596910 1.223159 5.639610 14 C 3.081569 2.489814 4.280298 6.104412 1.529890 15 O 4.372774 2.849473 4.474874 6.943140 2.377683 16 H 3.332737 2.694896 2.525189 2.497235 3.368911 17 H 2.087751 3.786606 4.495954 3.540396 3.481189 18 H 2.778032 2.071162 2.062636 3.934521 2.670567 19 H 2.403427 4.161366 3.491586 2.070465 4.509156 20 H 2.672949 3.358638 5.171092 5.702282 2.180036 21 H 0.969362 4.300016 5.228330 4.721925 3.572915 22 H 4.875511 2.398259 0.971369 4.415814 3.753287 23 H 4.103524 2.002492 4.273452 6.317696 1.095150 24 H 4.053940 2.367953 3.806848 4.887263 2.410748 25 H 5.389433 6.808871 5.540068 2.142502 7.381434 26 H 5.689691 6.439431 4.708238 2.139473 7.272614 27 H 4.510727 6.180547 4.911115 2.206079 6.705018 28 H 3.364697 3.398824 5.313161 6.832757 2.133927 29 H 2.419789 2.827514 4.108353 5.558750 2.186155 30 H 4.721631 3.728548 5.140793 7.495738 3.223552 11 12 13 14 15 11 O 0.000000 12 C 6.557034 0.000000 13 O 4.977640 2.403987 0.000000 14 C 3.798473 7.180242 6.581344 0.000000 15 O 4.773202 8.009185 7.369421 1.421942 0.000000 16 H 2.809486 4.004111 2.337839 4.494572 5.327685 17 H 2.565226 4.661228 3.832859 4.270444 5.552777 18 H 4.265896 4.898507 4.535535 2.707464 3.166157 19 H 4.920209 2.575137 3.172881 4.732393 5.664573 20 H 2.024130 6.899039 5.962255 2.781813 4.075326 21 H 3.928919 5.457947 5.450417 3.474740 4.849079 22 H 4.975981 5.484931 4.536765 4.278065 4.155925 23 H 2.526734 7.670460 6.399512 2.124457 2.553487 24 H 0.973113 6.378228 4.608250 3.923217 4.684946 25 H 6.925948 1.094049 2.695453 7.940132 8.864969 26 H 7.249553 1.094664 2.734238 7.755287 8.435147 27 H 6.830037 1.094799 3.313370 6.956180 7.802680 28 H 3.981614 7.888741 7.314686 1.103648 2.095599 29 H 4.234741 6.471117 6.212006 1.095437 2.094331 30 H 5.614189 8.439010 8.033750 1.948783 0.968850 16 17 18 19 20 16 H 0.000000 17 H 2.409164 0.000000 18 H 3.058249 3.870064 0.000000 19 H 2.941713 3.038672 2.764387 0.000000 20 H 3.858890 2.532544 4.097300 4.743028 0.000000 21 H 4.051723 2.253429 3.702978 3.161653 2.556539 22 H 3.408982 5.284545 2.308717 4.266183 5.604923 23 H 4.076397 4.255017 3.642051 5.570788 2.562562 24 H 2.409449 3.029286 3.999557 4.897800 2.799766 25 H 4.519326 4.908528 5.821588 3.349697 7.320153 26 H 4.537812 5.578137 5.272130 3.331855 7.719457 27 H 4.458940 4.754086 4.747564 2.246290 6.852934 28 H 5.187960 4.496441 3.716624 5.390824 2.527420 29 H 4.369119 4.037426 2.194073 3.947793 3.108737 30 H 6.089276 6.157683 3.634550 6.032632 4.674602 21 22 23 24 25 21 H 0.000000 22 H 5.810128 0.000000 23 H 4.479967 4.299149 0.000000 24 H 4.487256 4.278562 2.475815 0.000000 25 H 5.873537 6.432647 8.322454 6.819037 0.000000 26 H 6.386324 5.471415 8.213996 6.946888 1.763271 27 H 5.080934 5.694297 7.740944 6.742903 1.784017 28 H 3.450134 5.359372 2.438245 4.330894 8.567041 29 H 2.904890 4.205523 3.056605 4.375754 7.258400 30 H 5.129319 4.787595 3.454296 5.591991 9.320128 26 27 28 29 30 26 H 0.000000 27 H 1.779524 0.000000 28 H 8.555897 7.621569 0.000000 29 H 7.061145 6.124934 1.770283 0.000000 30 H 8.861245 8.118647 2.369699 2.306799 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698090 -0.147514 -0.185985 2 6 0 -0.096369 -1.348652 0.354173 3 6 0 -0.187430 1.108901 -0.238628 4 7 0 1.906173 0.051984 0.583513 5 6 0 -1.460278 -1.490949 -0.357493 6 8 0 -0.253465 -1.142419 1.768145 7 8 0 -1.389820 0.829344 -0.962836 8 8 0 0.495224 2.098601 -0.935808 9 6 0 3.153296 0.062721 0.012961 10 6 0 -2.241012 -0.165238 -0.376524 11 8 0 -1.253317 -1.939916 -1.691279 12 6 0 4.304496 0.285187 0.983477 13 8 0 3.339620 -0.088721 -1.186399 14 6 0 -2.875607 0.254781 0.950667 15 8 0 -3.615540 1.444286 0.706749 16 1 0 1.017316 -0.356662 -1.210922 17 1 0 0.485756 -2.259966 0.167101 18 1 0 -0.450164 1.445351 0.777077 19 1 0 1.810195 0.076410 1.588626 20 1 0 -2.046610 -2.274090 0.140691 21 1 0 -0.515129 -1.986099 2.167393 22 1 0 -0.107936 2.855501 -1.018622 23 1 0 -3.056677 -0.271970 -1.099471 24 1 0 -1.026148 -1.149508 -2.211470 25 1 0 5.025230 -0.530069 0.870151 26 1 0 4.816449 1.213527 0.710752 27 1 0 3.995400 0.348989 2.031796 28 1 0 -3.532229 -0.571611 1.273102 29 1 0 -2.122091 0.394594 1.733385 30 1 0 -3.989296 1.736882 1.551359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9904426 0.3696054 0.3500705 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.4415091862 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.935237939 A.U. after 10 cycles Convg = 0.6947D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000249520 RMS 0.000058357 Step number 19 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 7.70D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00196 0.00358 0.00443 0.00594 0.00684 Eigenvalues --- 0.00925 0.01328 0.01373 0.01409 0.01495 Eigenvalues --- 0.01876 0.02346 0.02807 0.03063 0.03259 Eigenvalues --- 0.04291 0.04444 0.04685 0.05227 0.05323 Eigenvalues --- 0.05479 0.05884 0.06011 0.06061 0.06207 Eigenvalues --- 0.06716 0.06963 0.07277 0.07561 0.07643 Eigenvalues --- 0.08060 0.09268 0.10382 0.11238 0.11869 Eigenvalues --- 0.13595 0.14626 0.15734 0.15923 0.15984 Eigenvalues --- 0.16056 0.16098 0.16160 0.16327 0.16797 Eigenvalues --- 0.17403 0.17922 0.19055 0.19704 0.21276 Eigenvalues --- 0.22109 0.22272 0.24882 0.25379 0.25809 Eigenvalues --- 0.26773 0.27270 0.27912 0.28421 0.34172 Eigenvalues --- 0.34289 0.34398 0.34433 0.34472 0.34522 Eigenvalues --- 0.34660 0.34696 0.34715 0.35246 0.37656 Eigenvalues --- 0.38052 0.38883 0.41051 0.41672 0.42171 Eigenvalues --- 0.42504 0.45473 0.51227 0.51257 0.51342 Eigenvalues --- 0.51435 0.62147 0.66943 0.971261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.421 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.85170 0.30716 -0.27241 0.04160 0.06812 DIIS coeff's: 0.01123 -0.00802 -0.01653 0.01716 Cosine: 0.787 > 0.500 Length: 1.390 GDIIS step was calculated using 9 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00405325 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90654 0.00016 0.00007 0.00031 0.00037 2.90691 R2 2.90643 -0.00003 0.00014 -0.00029 -0.00016 2.90627 R3 2.73285 -0.00003 -0.00005 0.00013 0.00009 2.73294 R4 2.06676 -0.00004 -0.00002 -0.00008 -0.00010 2.06666 R5 2.91959 -0.00010 -0.00021 -0.00017 -0.00038 2.91921 R6 2.71656 0.00011 0.00029 0.00011 0.00041 2.71697 R7 2.07385 0.00001 -0.00009 0.00003 -0.00006 2.07379 R8 2.70460 -0.00009 -0.00018 -0.00025 -0.00043 2.70417 R9 2.62637 0.00006 0.00020 0.00002 0.00022 2.62659 R10 2.08203 -0.00000 0.00004 -0.00000 0.00004 2.08207 R11 2.59172 0.00025 0.00004 0.00039 0.00043 2.59215 R12 1.90859 -0.00007 0.00001 0.00003 0.00004 1.90863 R13 2.90761 0.00005 0.00005 0.00003 0.00009 2.90770 R14 2.68806 -0.00002 0.00008 -0.00002 0.00006 2.68812 R15 2.07464 0.00004 0.00015 -0.00004 0.00012 2.07476 R16 1.83183 -0.00003 -0.00007 -0.00006 -0.00013 1.83170 R17 2.71061 0.00009 -0.00009 -0.00003 -0.00012 2.71049 R18 1.83562 -0.00003 0.00001 -0.00007 -0.00006 1.83556 R19 2.87627 0.00003 -0.00008 0.00024 0.00016 2.87643 R20 2.31143 -0.00004 0.00002 -0.00009 -0.00008 2.31136 R21 2.89107 0.00003 0.00022 0.00003 0.00025 2.89132 R22 2.06953 0.00000 0.00015 -0.00009 0.00006 2.06960 R23 1.83892 0.00007 -0.00020 0.00014 -0.00007 1.83885 R24 2.06745 0.00003 0.00006 0.00004 0.00010 2.06755 R25 2.06862 -0.00004 -0.00002 -0.00010 -0.00012 2.06849 R26 2.06887 -0.00002 0.00002 -0.00006 -0.00004 2.06883 R27 2.68708 -0.00004 -0.00004 -0.00000 -0.00004 2.68704 R28 2.08559 -0.00002 -0.00004 -0.00001 -0.00005 2.08554 R29 2.07008 -0.00003 -0.00000 -0.00005 -0.00005 2.07003 R30 1.83086 0.00001 0.00000 0.00001 0.00002 1.83088 A1 1.93112 -0.00001 -0.00053 -0.00009 -0.00061 1.93052 A2 1.93088 0.00011 -0.00014 0.00039 0.00026 1.93114 A3 1.90767 0.00000 0.00045 0.00038 0.00083 1.90850 A4 1.96762 -0.00009 0.00008 -0.00056 -0.00047 1.96714 A5 1.86732 0.00006 0.00015 0.00022 0.00036 1.86768 A6 1.85584 -0.00007 0.00003 -0.00032 -0.00029 1.85555 A7 1.94566 0.00003 -0.00025 0.00066 0.00042 1.94608 A8 1.86486 0.00009 0.00059 -0.00024 0.00035 1.86521 A9 1.89087 -0.00006 0.00036 -0.00024 0.00012 1.89099 A10 1.94961 -0.00011 -0.00041 -0.00073 -0.00115 1.94846 A11 1.88943 0.00001 -0.00033 0.00046 0.00013 1.88956 A12 1.92279 0.00004 0.00006 0.00010 0.00017 1.92295 A13 1.91926 -0.00003 -0.00035 0.00001 -0.00033 1.91893 A14 1.89241 0.00007 0.00060 -0.00011 0.00049 1.89290 A15 1.93393 -0.00006 0.00016 -0.00086 -0.00070 1.93323 A16 1.87330 -0.00001 -0.00024 0.00003 -0.00021 1.87310 A17 1.90265 0.00005 0.00019 0.00088 0.00107 1.90372 A18 1.94134 -0.00003 -0.00038 0.00007 -0.00031 1.94103 A19 2.14046 0.00010 0.00039 -0.00019 0.00019 2.14064 A20 2.04147 -0.00004 -0.00041 0.00013 -0.00029 2.04117 A21 2.09466 -0.00006 -0.00027 -0.00033 -0.00061 2.09405 A22 1.95443 -0.00004 -0.00021 -0.00020 -0.00040 1.95403 A23 1.90980 -0.00005 -0.00082 -0.00008 -0.00091 1.90889 A24 1.90514 -0.00001 -0.00026 -0.00053 -0.00079 1.90436 A25 1.91153 0.00004 0.00072 0.00015 0.00088 1.91241 A26 1.92755 0.00005 -0.00018 0.00071 0.00054 1.92809 A27 1.85256 -0.00000 0.00077 -0.00006 0.00072 1.85328 A28 1.88573 0.00007 0.00047 -0.00019 0.00029 1.88601 A29 2.01213 0.00010 0.00013 0.00116 0.00130 2.01343 A30 1.86780 -0.00003 -0.00037 -0.00021 -0.00058 1.86722 A31 2.00826 -0.00009 -0.00010 -0.00028 -0.00038 2.00788 A32 2.14774 0.00008 0.00032 -0.00006 0.00025 2.14799 A33 2.12717 0.00000 -0.00020 0.00034 0.00013 2.12730 A34 1.87693 -0.00001 0.00113 -0.00017 0.00097 1.87790 A35 2.02227 -0.00010 -0.00097 0.00021 -0.00076 2.02151 A36 1.87771 0.00010 0.00021 0.00023 0.00045 1.87816 A37 1.99367 0.00014 -0.00025 0.00155 0.00129 1.99496 A38 1.81287 -0.00001 0.00000 -0.00044 -0.00043 1.81244 A39 1.86553 -0.00010 -0.00005 -0.00154 -0.00159 1.86394 A40 1.85338 0.00005 0.00100 0.00007 0.00107 1.85445 A41 1.90001 0.00007 0.00023 -0.00031 -0.00007 1.89994 A42 1.89528 -0.00006 -0.00009 0.00015 0.00006 1.89534 A43 1.98837 -0.00004 -0.00008 -0.00003 -0.00012 1.98825 A44 1.87344 0.00000 -0.00003 0.00001 -0.00002 1.87343 A45 1.90562 -0.00003 -0.00006 -0.00017 -0.00023 1.90539 A46 1.89777 0.00006 0.00005 0.00035 0.00039 1.89816 A47 1.87203 -0.00004 0.00010 -0.00029 -0.00019 1.87184 A48 1.86990 0.00003 -0.00010 0.00040 0.00030 1.87020 A49 1.94934 0.00003 0.00001 -0.00002 -0.00002 1.94933 A50 1.94647 0.00002 -0.00011 0.00033 0.00022 1.94670 A51 1.95384 0.00000 0.00014 -0.00025 -0.00011 1.95373 A52 1.87137 -0.00003 -0.00005 -0.00013 -0.00018 1.87119 A53 1.87952 -0.00000 -0.00023 0.00031 0.00008 1.87960 D1 0.84512 0.00006 0.00230 -0.00027 0.00203 0.84715 D2 -1.28948 0.00012 0.00258 0.00039 0.00297 -1.28651 D3 2.92238 0.00005 0.00198 0.00053 0.00252 2.92489 D4 3.03854 0.00002 0.00193 -0.00078 0.00116 3.03970 D5 0.90394 0.00007 0.00221 -0.00011 0.00209 0.90604 D6 -1.16738 0.00001 0.00161 0.00003 0.00164 -1.16574 D7 -1.20683 0.00000 0.00216 -0.00071 0.00145 -1.20538 D8 2.94176 0.00006 0.00243 -0.00005 0.00238 2.94414 D9 0.87043 -0.00001 0.00184 0.00009 0.00193 0.87236 D10 -0.92524 0.00004 -0.00205 0.00121 -0.00084 -0.92608 D11 -2.96856 0.00003 -0.00193 0.00123 -0.00069 -2.96925 D12 1.17941 0.00005 -0.00194 0.00176 -0.00018 1.17923 D13 -3.09786 -0.00003 -0.00154 0.00118 -0.00037 -3.09823 D14 1.14200 -0.00004 -0.00142 0.00120 -0.00021 1.14179 D15 -0.99321 -0.00002 -0.00143 0.00173 0.00030 -0.99291 D16 1.15130 0.00007 -0.00171 0.00175 0.00003 1.15133 D17 -0.89202 0.00006 -0.00159 0.00177 0.00018 -0.89184 D18 -3.02724 0.00008 -0.00161 0.00230 0.00069 -3.02654 D19 2.15076 -0.00002 0.00196 -0.00274 -0.00078 2.14999 D20 -0.86744 0.00008 0.00491 0.00084 0.00576 -0.86168 D21 -1.95967 -0.00002 0.00125 -0.00297 -0.00173 -1.96140 D22 1.30532 0.00008 0.00419 0.00061 0.00480 1.31012 D23 0.08117 -0.00004 0.00148 -0.00321 -0.00173 0.07944 D24 -2.93703 0.00006 0.00443 0.00037 0.00480 -2.93223 D25 -0.87646 -0.00005 -0.00026 0.00006 -0.00020 -0.87666 D26 1.24639 -0.00005 -0.00005 0.00007 0.00002 1.24641 D27 -3.01640 -0.00008 0.00029 -0.00034 -0.00006 -3.01646 D28 1.20856 0.00001 0.00005 -0.00030 -0.00025 1.20831 D29 -2.95177 0.00001 0.00026 -0.00029 -0.00003 -2.95180 D30 -0.93137 -0.00002 0.00059 -0.00070 -0.00011 -0.93149 D31 -2.95458 0.00000 -0.00035 -0.00033 -0.00068 -2.95526 D32 -0.83172 -0.00000 -0.00014 -0.00032 -0.00046 -0.83219 D33 1.18867 -0.00003 0.00019 -0.00073 -0.00054 1.18813 D34 -2.85928 0.00001 0.00884 -0.00130 0.00755 -2.85173 D35 1.29179 -0.00002 0.00901 -0.00150 0.00750 1.29929 D36 -0.80885 0.00001 0.00965 -0.00167 0.00798 -0.80087 D37 1.10116 -0.00004 -0.00028 -0.00074 -0.00101 1.10014 D38 -3.12683 0.00002 0.00012 -0.00085 -0.00073 -3.12755 D39 -1.02226 0.00001 -0.00038 -0.00025 -0.00062 -1.02288 D40 3.06399 0.00000 -0.00534 -0.00005 -0.00539 3.05860 D41 0.99138 0.00001 -0.00513 -0.00002 -0.00515 0.98624 D42 -1.08850 -0.00004 -0.00499 -0.00115 -0.00614 -1.09464 D43 -3.14047 0.00011 0.00293 0.00220 0.00512 -3.13535 D44 0.00606 -0.00000 0.00029 0.00223 0.00251 0.00858 D45 -0.12590 0.00001 -0.00013 -0.00145 -0.00158 -0.12748 D46 3.02063 -0.00010 -0.00277 -0.00142 -0.00419 3.01644 D47 0.95288 -0.00004 -0.00154 -0.00072 -0.00226 0.95063 D48 -1.30149 -0.00013 -0.00141 -0.00287 -0.00428 -1.30577 D49 2.89613 -0.00002 -0.00089 -0.00120 -0.00209 2.89404 D50 -1.16898 0.00001 -0.00086 -0.00059 -0.00145 -1.17043 D51 2.85984 -0.00008 -0.00073 -0.00274 -0.00347 2.85637 D52 0.77427 0.00004 -0.00021 -0.00107 -0.00128 0.77299 D53 3.08003 -0.00004 -0.00214 -0.00103 -0.00316 3.07687 D54 0.82566 -0.00013 -0.00200 -0.00318 -0.00518 0.82047 D55 -1.25991 -0.00001 -0.00149 -0.00150 -0.00299 -1.26290 D56 -1.42968 -0.00002 -0.01044 0.00098 -0.00946 -1.43914 D57 0.71883 -0.00007 -0.01079 0.00078 -0.00998 0.70885 D58 2.79986 0.00002 -0.01012 0.00168 -0.00846 2.79139 D59 -1.09750 0.00003 0.00178 0.00051 0.00229 -1.09522 D60 1.17301 -0.00001 0.00124 0.00188 0.00312 1.17613 D61 -3.08463 -0.00007 0.00106 0.00052 0.00158 -3.08306 D62 2.19264 -0.00003 -0.00188 0.00158 -0.00030 2.19234 D63 -2.05609 -0.00003 -0.00183 0.00152 -0.00032 -2.05642 D64 0.06150 -0.00003 -0.00192 0.00206 0.00014 0.06164 D65 -0.95383 0.00008 0.00071 0.00155 0.00227 -0.95155 D66 1.08063 0.00008 0.00076 0.00149 0.00225 1.08287 D67 -3.08496 0.00009 0.00068 0.00203 0.00271 -3.08225 D68 -3.07684 -0.00000 0.00086 -0.00038 0.00049 -3.07635 D69 -0.98492 0.00001 0.00073 0.00007 0.00081 -0.98411 D70 1.05945 0.00000 0.00061 0.00015 0.00077 1.06022 D71 1.01007 -0.00002 0.00036 -0.00176 -0.00141 1.00866 D72 3.10199 -0.00000 0.00023 -0.00131 -0.00109 3.10090 D73 -1.13683 -0.00001 0.00011 -0.00124 -0.00113 -1.13796 D74 -0.98465 -0.00002 0.00051 -0.00108 -0.00058 -0.98523 D75 1.10727 -0.00000 0.00038 -0.00063 -0.00026 1.10701 D76 -3.13155 -0.00001 0.00027 -0.00056 -0.00030 -3.13184 D77 -3.10020 -0.00004 -0.00064 -0.00347 -0.00411 -3.10431 D78 1.14069 -0.00007 -0.00052 -0.00396 -0.00448 1.13621 D79 -0.95608 -0.00004 -0.00048 -0.00385 -0.00433 -0.96041 Item Value Threshold Converged? Maximum Force 0.000250 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.020630 0.010000 NO RMS Displacement 0.004055 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538269 0.000000 3 C 1.537934 2.529240 0.000000 4 N 1.446210 2.454916 2.484764 0.000000 5 C 2.548453 1.544781 2.898045 3.821313 0.000000 6 O 2.391019 1.437757 3.014713 2.739624 2.468097 7 O 2.431976 2.854321 1.430985 3.722115 2.399834 8 O 2.377083 3.728169 1.389929 2.913301 4.129454 9 C 2.472574 3.559699 3.510362 1.371709 4.882440 10 C 2.945390 2.555672 2.421418 4.262903 1.538686 11 O 3.046896 2.422304 3.542969 4.372214 1.422492 12 C 3.816025 4.734796 4.729431 2.442571 6.178254 13 O 2.825969 3.971958 3.844397 2.282244 5.069502 14 C 3.775266 3.264927 3.065275 4.805195 2.599919 15 O 4.686478 4.507216 3.575228 5.699986 3.793482 16 H 1.093628 2.162651 2.131976 2.043563 2.855842 17 H 2.152496 1.097402 3.459294 2.744966 2.157128 18 H 2.186485 2.846649 1.101783 2.743026 3.306953 19 H 2.106097 2.679462 2.898849 1.010002 4.114989 20 H 3.487441 2.168493 3.879192 4.607620 1.097915 21 H 3.223170 1.967427 3.933493 3.537627 2.743670 22 H 3.218716 4.421679 1.914191 3.806735 4.598650 23 H 3.865593 3.468903 3.298651 5.250210 2.141648 24 H 2.848521 2.740589 3.119348 4.231682 1.935235 25 H 4.469539 5.209452 5.576339 3.185744 6.667106 26 H 4.430770 5.552085 5.098012 3.136207 6.918403 27 H 4.004212 4.733930 4.821474 2.559043 6.231345 28 H 4.498559 3.642462 4.040914 5.522837 2.791571 29 H 3.460142 3.009614 2.859384 4.210923 2.891898 30 H 5.348162 5.111989 4.255520 6.215826 4.522699 6 7 8 9 10 6 O 0.000000 7 O 3.552202 0.000000 8 O 4.285629 2.272425 0.000000 9 C 4.019704 4.709656 3.481494 0.000000 10 C 3.081249 1.434330 3.595437 5.413685 0.000000 11 O 3.687207 2.869491 4.467223 5.130061 2.420234 12 C 4.840987 6.043378 4.639107 1.522140 6.701192 13 O 4.772449 4.823359 3.598569 1.223118 5.640059 14 C 3.081618 2.490913 4.284082 6.109562 1.530022 15 O 4.371835 2.849939 4.477886 6.947723 2.377610 16 H 3.333824 2.694644 2.525945 2.497228 3.368451 17 H 2.088031 3.786795 4.496906 3.540110 3.480938 18 H 2.774589 2.071749 2.062533 3.934309 2.672835 19 H 2.403636 4.161879 3.494034 2.070335 4.510310 20 H 2.671009 3.359461 5.171828 5.701894 2.180514 21 H 0.969292 4.300811 5.227911 4.719909 3.575995 22 H 4.873861 2.395260 0.971337 4.418511 3.751326 23 H 4.102339 2.002137 4.272705 6.317155 1.095184 24 H 4.057091 2.371026 3.813068 4.893879 2.409084 25 H 5.389954 6.808362 5.543164 2.142559 7.380302 26 H 5.690595 6.442863 4.714664 2.139541 7.275484 27 H 4.509853 6.181400 4.915591 2.206057 6.705473 28 H 3.366959 3.399666 5.316612 6.837916 2.134251 29 H 2.419712 2.829321 4.114439 5.566879 2.186242 30 H 4.722869 3.730584 5.147774 7.504848 3.223645 11 12 13 14 15 11 O 0.000000 12 C 6.553913 0.000000 13 O 4.976755 2.404117 0.000000 14 C 3.798342 7.186184 6.585842 0.000000 15 O 4.773569 8.015676 7.373181 1.421923 0.000000 16 H 2.809041 4.003967 2.338389 4.497117 5.329315 17 H 2.564344 4.657419 3.834307 4.271071 5.553071 18 H 4.267447 4.899559 4.535637 2.714272 3.172683 19 H 4.917796 2.574466 3.172763 4.738827 5.671015 20 H 2.024736 6.896438 5.962711 2.779685 4.074039 21 H 3.930194 5.452348 5.449668 3.479226 4.852785 22 H 4.975480 5.491753 4.538578 4.280416 4.157762 23 H 2.527735 7.670328 6.398577 2.123396 2.552246 24 H 0.973079 6.384193 4.615303 3.921984 4.682818 25 H 6.920112 1.094100 2.694839 7.944314 8.869712 26 H 7.249111 1.094598 2.735200 7.763167 8.443912 27 H 6.825811 1.094780 3.313327 6.962200 7.809788 28 H 3.980008 7.894428 7.318814 1.103622 2.095717 29 H 4.235177 6.479898 6.219590 1.095411 2.094217 30 H 5.614086 8.450768 8.041550 1.948829 0.968858 16 17 18 19 20 16 H 0.000000 17 H 2.410830 0.000000 18 H 3.057983 3.868569 0.000000 19 H 2.941120 3.034331 2.765303 0.000000 20 H 3.859285 2.531623 4.097509 4.740921 0.000000 21 H 4.051987 2.251554 3.701420 3.156784 2.558953 22 H 3.408145 5.284251 2.310361 4.270790 5.603668 23 H 4.074766 4.255021 3.644231 5.571486 2.564651 24 H 2.416280 3.035014 4.004593 4.902902 2.799705 25 H 4.517681 4.903319 5.821782 3.348543 7.315611 26 H 4.539586 5.575898 5.274668 3.331746 7.718747 27 H 4.458189 4.747933 4.748803 2.245255 6.848755 28 H 5.190031 4.497220 3.723380 5.397636 2.525095 29 H 4.374174 4.038629 2.202212 3.956824 3.105306 30 H 6.093667 6.159216 3.645111 6.043863 4.671974 21 22 23 24 25 21 H 0.000000 22 H 5.809781 0.000000 23 H 4.484305 4.295453 0.000000 24 H 4.492002 4.280299 2.470079 0.000000 25 H 5.867190 6.438007 8.320180 6.822612 0.000000 26 H 6.381376 5.481163 8.216164 6.955543 1.763249 27 H 5.073027 5.702171 7.740798 6.747800 1.783895 28 H 3.457737 5.361231 2.437155 4.327222 8.570811 29 H 2.907241 4.210833 3.055815 4.377773 7.265734 30 H 5.134204 4.794095 3.452076 5.590343 9.330055 26 27 28 29 30 26 H 0.000000 27 H 1.779704 0.000000 28 H 8.563346 7.627456 0.000000 29 H 7.071550 6.133550 1.770124 0.000000 30 H 8.875449 8.131375 2.368287 2.308184 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698877 -0.145254 -0.186347 2 6 0 -0.095536 -1.348081 0.350670 3 6 0 -0.187001 1.111016 -0.233740 4 7 0 1.907256 0.052400 0.583247 5 6 0 -1.458858 -1.489878 -0.361788 6 8 0 -0.255059 -1.144826 1.765020 7 8 0 -1.389226 0.833527 -0.958567 8 8 0 0.494544 2.104100 -0.927413 9 6 0 3.154537 0.064056 0.012511 10 6 0 -2.240215 -0.164443 -0.377898 11 8 0 -1.249719 -1.936019 -1.696217 12 6 0 4.306063 0.277362 0.984827 13 8 0 3.340841 -0.082377 -1.187433 14 6 0 -2.879974 0.248273 0.949258 15 8 0 -3.620302 1.438139 0.708435 16 1 0 1.018012 -0.350563 -1.212029 17 1 0 0.487220 -2.258724 0.162482 18 1 0 -0.448516 1.443210 0.783700 19 1 0 1.812097 0.068934 1.588620 20 1 0 -2.044204 -2.274674 0.135083 21 1 0 -0.509956 -1.990932 2.163338 22 1 0 -0.111312 2.858736 -1.010832 23 1 0 -3.054467 -0.268609 -1.102863 24 1 0 -1.031145 -1.143721 -2.217150 25 1 0 5.024802 -0.538989 0.866329 26 1 0 4.820415 1.206111 0.718342 27 1 0 3.996749 0.334650 2.033438 28 1 0 -3.536600 -0.580396 1.265694 29 1 0 -2.129337 0.385273 1.735196 30 1 0 -4.000555 1.724239 1.552378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9911011 0.3693296 0.3498020 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.2886046855 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) 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) = -819.935242789 A.U. after 10 cycles Convg = 0.6220D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000101534 RMS 0.000026383 Step number 20 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.13D+00 RLast= 3.03D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00218 0.00338 0.00405 0.00583 0.00667 Eigenvalues --- 0.00927 0.01156 0.01374 0.01398 0.01456 Eigenvalues --- 0.01812 0.02326 0.02998 0.03114 0.03269 Eigenvalues --- 0.04322 0.04480 0.04695 0.05241 0.05305 Eigenvalues --- 0.05540 0.05856 0.06010 0.06041 0.06237 Eigenvalues --- 0.06767 0.07035 0.07277 0.07458 0.07581 Eigenvalues --- 0.08062 0.09317 0.10423 0.11242 0.11899 Eigenvalues --- 0.13597 0.14619 0.15732 0.15918 0.15986 Eigenvalues --- 0.16073 0.16107 0.16156 0.16340 0.16701 Eigenvalues --- 0.17341 0.18495 0.19365 0.19758 0.21278 Eigenvalues --- 0.22026 0.22327 0.24884 0.25317 0.25815 Eigenvalues --- 0.26832 0.27139 0.28012 0.28588 0.34176 Eigenvalues --- 0.34287 0.34404 0.34418 0.34473 0.34532 Eigenvalues --- 0.34660 0.34697 0.34731 0.35279 0.37708 Eigenvalues --- 0.38123 0.38891 0.41096 0.41541 0.42172 Eigenvalues --- 0.42504 0.45481 0.51242 0.51255 0.51325 Eigenvalues --- 0.51459 0.62178 0.66402 0.971211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.196 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.93725 0.11888 0.00454 -0.13070 0.03080 DIIS coeff's: 0.02649 0.01945 0.00668 -0.02900 0.01560 Cosine: 0.648 > 0.500 Length: 0.886 GDIIS step was calculated using 10 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00179527 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90691 -0.00009 0.00017 -0.00032 -0.00015 2.90675 R2 2.90627 -0.00000 0.00013 -0.00011 0.00002 2.90630 R3 2.73294 -0.00002 0.00010 -0.00009 0.00001 2.73295 R4 2.06666 -0.00001 0.00003 -0.00004 -0.00000 2.06665 R5 2.91921 0.00001 -0.00010 0.00008 -0.00002 2.91920 R6 2.71697 0.00005 0.00021 0.00004 0.00025 2.71722 R7 2.07379 0.00001 -0.00005 0.00003 -0.00002 2.07377 R8 2.70417 -0.00001 -0.00015 -0.00001 -0.00016 2.70401 R9 2.62659 0.00003 0.00003 0.00009 0.00012 2.62671 R10 2.08207 0.00003 -0.00000 0.00005 0.00005 2.08212 R11 2.59215 0.00008 0.00012 0.00011 0.00024 2.59239 R12 1.90863 -0.00006 0.00007 -0.00014 -0.00007 1.90856 R13 2.90770 0.00002 -0.00012 0.00024 0.00012 2.90781 R14 2.68812 -0.00002 -0.00005 0.00006 0.00001 2.68813 R15 2.07476 -0.00001 0.00001 -0.00005 -0.00003 2.07473 R16 1.83170 0.00001 -0.00003 0.00000 -0.00002 1.83168 R17 2.71049 -0.00010 -0.00010 -0.00014 -0.00025 2.71025 R18 1.83556 0.00001 -0.00004 0.00003 -0.00000 1.83556 R19 2.87643 0.00001 0.00006 0.00000 0.00007 2.87649 R20 2.31136 -0.00004 -0.00003 -0.00005 -0.00008 2.31128 R21 2.89132 -0.00004 0.00016 -0.00020 -0.00003 2.89129 R22 2.06960 0.00002 0.00001 0.00002 0.00003 2.06963 R23 1.83885 0.00006 -0.00003 0.00011 0.00008 1.83893 R24 2.06755 -0.00001 0.00005 -0.00005 0.00000 2.06755 R25 2.06849 0.00001 -0.00002 0.00002 -0.00000 2.06849 R26 2.06883 -0.00001 -0.00000 -0.00003 -0.00003 2.06880 R27 2.68704 -0.00002 -0.00001 -0.00003 -0.00004 2.68700 R28 2.08554 -0.00002 0.00002 -0.00007 -0.00005 2.08549 R29 2.07003 0.00003 0.00004 0.00003 0.00007 2.07009 R30 1.83088 0.00000 0.00000 0.00001 0.00001 1.83089 A1 1.93052 -0.00001 -0.00020 -0.00010 -0.00030 1.93022 A2 1.93114 -0.00001 -0.00009 -0.00005 -0.00014 1.93100 A3 1.90850 0.00001 0.00026 0.00002 0.00029 1.90879 A4 1.96714 0.00001 -0.00007 0.00003 -0.00004 1.96710 A5 1.86768 0.00001 0.00012 0.00018 0.00030 1.86798 A6 1.85555 -0.00001 0.00002 -0.00008 -0.00006 1.85548 A7 1.94608 -0.00000 0.00009 0.00002 0.00012 1.94620 A8 1.86521 -0.00003 0.00005 -0.00016 -0.00011 1.86510 A9 1.89099 -0.00001 0.00016 -0.00016 -0.00000 1.89099 A10 1.94846 0.00002 -0.00014 -0.00001 -0.00014 1.94832 A11 1.88956 0.00001 -0.00019 0.00040 0.00021 1.88977 A12 1.92295 0.00000 0.00003 -0.00011 -0.00008 1.92288 A13 1.91893 0.00002 -0.00027 0.00020 -0.00007 1.91886 A14 1.89290 0.00001 0.00045 -0.00016 0.00029 1.89319 A15 1.93323 0.00000 -0.00010 -0.00009 -0.00019 1.93304 A16 1.87310 -0.00003 -0.00004 -0.00018 -0.00022 1.87288 A17 1.90372 -0.00001 0.00003 0.00013 0.00016 1.90388 A18 1.94103 0.00001 -0.00007 0.00009 0.00002 1.94105 A19 2.14064 0.00004 0.00003 0.00009 0.00013 2.14078 A20 2.04117 -0.00003 -0.00004 -0.00030 -0.00032 2.04086 A21 2.09405 -0.00002 -0.00017 -0.00017 -0.00033 2.09372 A22 1.95403 -0.00002 -0.00002 -0.00015 -0.00017 1.95386 A23 1.90889 0.00005 0.00000 0.00036 0.00035 1.90924 A24 1.90436 -0.00001 -0.00021 -0.00015 -0.00037 1.90399 A25 1.91241 -0.00003 0.00008 -0.00001 0.00007 1.91248 A26 1.92809 0.00001 0.00014 0.00020 0.00035 1.92844 A27 1.85328 -0.00001 -0.00001 -0.00024 -0.00024 1.85304 A28 1.88601 0.00000 0.00026 -0.00019 0.00007 1.88608 A29 2.01343 -0.00002 -0.00009 0.00019 0.00011 2.01353 A30 1.86722 0.00002 -0.00003 -0.00006 -0.00010 1.86712 A31 2.00788 -0.00002 -0.00014 0.00001 -0.00013 2.00775 A32 2.14799 0.00002 0.00011 -0.00002 0.00008 2.14808 A33 2.12730 -0.00000 0.00005 0.00001 0.00005 2.12735 A34 1.87790 0.00002 0.00016 -0.00014 0.00003 1.87793 A35 2.02151 0.00001 -0.00039 0.00025 -0.00015 2.02137 A36 1.87816 -0.00000 0.00007 0.00027 0.00034 1.87850 A37 1.99496 -0.00006 -0.00002 -0.00025 -0.00028 1.99468 A38 1.81244 0.00001 -0.00003 0.00024 0.00021 1.81266 A39 1.86394 0.00001 0.00026 -0.00034 -0.00008 1.86387 A40 1.85445 -0.00009 -0.00006 0.00000 -0.00005 1.85439 A41 1.89994 0.00002 -0.00013 0.00012 -0.00000 1.89993 A42 1.89534 -0.00001 0.00019 -0.00007 0.00011 1.89545 A43 1.98825 -0.00002 -0.00007 -0.00009 -0.00016 1.98809 A44 1.87343 -0.00000 -0.00007 0.00007 -0.00000 1.87342 A45 1.90539 0.00001 -0.00006 0.00004 -0.00002 1.90537 A46 1.89816 0.00000 0.00014 -0.00006 0.00008 1.89824 A47 1.87184 -0.00001 0.00011 -0.00016 -0.00005 1.87180 A48 1.87020 -0.00003 -0.00016 -0.00006 -0.00022 1.86998 A49 1.94933 0.00001 0.00002 0.00009 0.00012 1.94945 A50 1.94670 0.00001 -0.00006 0.00012 0.00006 1.94676 A51 1.95373 0.00000 0.00006 -0.00007 -0.00001 1.95372 A52 1.87119 0.00001 0.00001 0.00008 0.00009 1.87128 A53 1.87960 -0.00001 -0.00005 0.00001 -0.00003 1.87957 D1 0.84715 0.00001 0.00020 0.00027 0.00047 0.84762 D2 -1.28651 -0.00000 0.00028 0.00037 0.00065 -1.28586 D3 2.92489 0.00001 0.00013 0.00067 0.00080 2.92569 D4 3.03970 0.00001 -0.00011 0.00020 0.00009 3.03979 D5 0.90604 -0.00000 -0.00003 0.00031 0.00027 0.90631 D6 -1.16574 0.00002 -0.00019 0.00061 0.00042 -1.16532 D7 -1.20538 -0.00000 0.00002 0.00009 0.00011 -1.20527 D8 2.94414 -0.00001 0.00009 0.00019 0.00029 2.94443 D9 0.87236 0.00000 -0.00006 0.00049 0.00044 0.87280 D10 -0.92608 -0.00002 -0.00056 0.00020 -0.00037 -0.92645 D11 -2.96925 0.00000 -0.00063 0.00039 -0.00024 -2.96949 D12 1.17923 -0.00002 -0.00077 0.00043 -0.00034 1.17889 D13 -3.09823 -0.00001 -0.00024 0.00031 0.00008 -3.09815 D14 1.14179 0.00001 -0.00030 0.00050 0.00020 1.14199 D15 -0.99291 -0.00001 -0.00044 0.00055 0.00011 -0.99281 D16 1.15133 -0.00001 -0.00029 0.00028 -0.00001 1.15132 D17 -0.89184 0.00001 -0.00035 0.00047 0.00012 -0.89172 D18 -3.02654 -0.00001 -0.00049 0.00051 0.00002 -3.02652 D19 2.14999 -0.00002 0.00129 -0.00185 -0.00056 2.14943 D20 -0.86168 0.00005 0.00240 0.00152 0.00392 -0.85776 D21 -1.96140 -0.00003 0.00090 -0.00199 -0.00109 -1.96249 D22 1.31012 0.00004 0.00201 0.00138 0.00338 1.31350 D23 0.07944 -0.00002 0.00101 -0.00181 -0.00079 0.07865 D24 -2.93223 0.00005 0.00212 0.00157 0.00369 -2.92854 D25 -0.87666 0.00000 0.00033 -0.00052 -0.00018 -0.87684 D26 1.24641 -0.00001 0.00043 -0.00039 0.00004 1.24645 D27 -3.01646 0.00000 0.00031 -0.00056 -0.00026 -3.01671 D28 1.20831 -0.00002 0.00037 -0.00071 -0.00034 1.20797 D29 -2.95180 -0.00003 0.00046 -0.00058 -0.00012 -2.95192 D30 -0.93149 -0.00002 0.00034 -0.00075 -0.00041 -0.93190 D31 -2.95526 0.00001 0.00020 -0.00059 -0.00039 -2.95565 D32 -0.83219 -0.00001 0.00030 -0.00046 -0.00016 -0.83235 D33 1.18813 0.00001 0.00017 -0.00063 -0.00046 1.18767 D34 -2.85173 -0.00001 0.00244 -0.00098 0.00146 -2.85027 D35 1.29929 -0.00001 0.00238 -0.00090 0.00148 1.30077 D36 -0.80087 -0.00003 0.00268 -0.00132 0.00136 -0.79951 D37 1.10014 -0.00000 0.00057 -0.00034 0.00023 1.10037 D38 -3.12755 0.00001 0.00094 -0.00052 0.00042 -3.12713 D39 -1.02288 -0.00001 0.00085 -0.00044 0.00041 -1.02247 D40 3.05860 0.00001 -0.00142 0.00050 -0.00092 3.05767 D41 0.98624 0.00000 -0.00133 0.00045 -0.00088 0.98536 D42 -1.09464 0.00003 -0.00130 0.00035 -0.00095 -1.09559 D43 -3.13535 0.00002 0.00056 0.00143 0.00199 -3.13336 D44 0.00858 0.00003 0.00029 0.00222 0.00251 0.01109 D45 -0.12748 -0.00005 -0.00056 -0.00205 -0.00261 -0.13010 D46 3.01644 -0.00004 -0.00083 -0.00126 -0.00209 3.01435 D47 0.95063 0.00000 -0.00041 0.00017 -0.00023 0.95040 D48 -1.30577 0.00005 -0.00019 0.00044 0.00025 -1.30552 D49 2.89404 0.00003 -0.00032 0.00051 0.00019 2.89423 D50 -1.17043 -0.00003 -0.00045 -0.00017 -0.00062 -1.17104 D51 2.85637 0.00002 -0.00024 0.00010 -0.00014 2.85623 D52 0.77299 -0.00001 -0.00036 0.00017 -0.00020 0.77280 D53 3.07687 -0.00001 -0.00058 0.00001 -0.00057 3.07630 D54 0.82047 0.00004 -0.00037 0.00028 -0.00009 0.82038 D55 -1.26290 0.00001 -0.00050 0.00035 -0.00015 -1.26305 D56 -1.43914 0.00006 0.00118 0.00003 0.00122 -1.43792 D57 0.70885 0.00006 0.00121 0.00006 0.00129 0.71013 D58 2.79139 0.00005 0.00145 0.00016 0.00160 2.79299 D59 -1.09522 0.00001 -0.00014 0.00024 0.00009 -1.09513 D60 1.17613 -0.00000 -0.00056 0.00025 -0.00031 1.17583 D61 -3.08306 -0.00001 -0.00028 -0.00012 -0.00040 -3.08346 D62 2.19234 0.00002 -0.00009 0.00203 0.00194 2.19428 D63 -2.05642 0.00003 -0.00013 0.00213 0.00200 -2.05442 D64 0.06164 0.00002 0.00013 0.00195 0.00207 0.06372 D65 -0.95155 0.00001 0.00018 0.00125 0.00143 -0.95013 D66 1.08287 0.00002 0.00013 0.00136 0.00149 1.08436 D67 -3.08225 0.00001 0.00039 0.00117 0.00156 -3.08069 D68 -3.07635 0.00000 0.00172 0.00075 0.00247 -3.07388 D69 -0.98411 -0.00000 0.00163 0.00077 0.00240 -0.98171 D70 1.06022 -0.00000 0.00155 0.00088 0.00244 1.06265 D71 1.00866 0.00001 0.00187 0.00096 0.00283 1.01148 D72 3.10090 0.00000 0.00177 0.00098 0.00275 3.10365 D73 -1.13796 0.00000 0.00170 0.00109 0.00279 -1.13517 D74 -0.98523 0.00002 0.00175 0.00101 0.00276 -0.98246 D75 1.10701 0.00001 0.00166 0.00103 0.00269 1.10970 D76 -3.13184 0.00001 0.00159 0.00114 0.00273 -3.12912 D77 -3.10431 -0.00005 -0.00074 -0.00295 -0.00368 -3.10799 D78 1.13621 -0.00001 -0.00058 -0.00284 -0.00342 1.13278 D79 -0.96041 -0.00004 -0.00059 -0.00298 -0.00357 -0.96398 Item Value Threshold Converged? Maximum Force 0.000102 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.010668 0.010000 NO RMS Displacement 0.001795 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538188 0.000000 3 C 1.537946 2.528922 0.000000 4 N 1.446215 2.454733 2.484744 0.000000 5 C 2.548480 1.544773 2.898000 3.821247 0.000000 6 O 2.390958 1.437888 3.013904 2.739473 2.468076 7 O 2.431862 2.854024 1.430902 3.721990 2.399805 8 O 2.377394 3.728176 1.389994 2.913720 4.129573 9 C 2.472779 3.559481 3.510994 1.371834 4.882423 10 C 2.945412 2.555573 2.421318 4.262874 1.538748 11 O 3.047338 2.422605 3.543489 4.372605 1.422499 12 C 3.816120 4.733785 4.730501 2.442600 6.177594 13 O 2.826334 3.972567 3.844713 2.282372 5.070203 14 C 3.775000 3.264506 3.064749 4.804785 2.599837 15 O 4.688012 4.507753 3.577056 5.701837 3.793327 16 H 1.093626 2.162788 2.132212 2.043521 2.856069 17 H 2.152418 1.097393 3.459128 2.744552 2.157273 18 H 2.186378 2.845984 1.101810 2.742793 3.306697 19 H 2.105878 2.677543 2.900025 1.009965 4.113704 20 H 3.487255 2.168203 3.879030 4.607216 1.097898 21 H 3.222954 1.967580 3.932986 3.536777 2.744368 22 H 3.218879 4.421370 1.914182 3.807299 4.598253 23 H 3.865781 3.469045 3.298674 5.250336 2.141971 24 H 2.848302 2.740298 3.119793 4.231387 1.935232 25 H 4.469759 5.208989 5.577287 3.186432 6.666601 26 H 4.430904 5.551148 5.098955 3.135596 6.918102 27 H 4.003975 4.731774 4.822877 2.558876 6.229691 28 H 4.496816 3.640126 4.039597 5.520610 2.790180 29 H 3.459636 3.010099 2.857500 4.210179 2.892927 30 H 5.350995 5.113222 4.258814 6.219417 4.522527 6 7 8 9 10 6 O 0.000000 7 O 3.551468 0.000000 8 O 4.285065 2.272229 0.000000 9 C 4.019543 4.710089 3.482943 0.000000 10 C 3.080836 1.434200 3.595227 5.413949 0.000000 11 O 3.687469 2.869938 4.468062 5.130542 2.420351 12 C 4.839936 6.044115 4.641570 1.522175 6.701325 13 O 4.772987 4.823710 3.599223 1.223076 5.640562 14 C 3.080639 2.490566 4.283367 6.109441 1.530004 15 O 4.371989 2.850987 4.479560 6.950061 2.377537 16 H 3.333965 2.694785 2.526535 2.497361 3.368637 17 H 2.088086 3.786778 4.497208 3.539488 3.481016 18 H 2.773145 2.071812 2.062624 3.934715 2.672758 19 H 2.401772 4.162405 3.496268 2.070226 4.510192 20 H 2.670756 3.359529 5.171842 5.701413 2.180807 21 H 0.969281 4.300755 5.227515 4.718794 3.576516 22 H 4.873036 2.394575 0.971335 4.420200 3.750550 23 H 4.102071 2.002202 4.272573 6.317641 1.095201 24 H 4.056922 2.371819 3.813752 4.893677 2.409641 25 H 5.390121 6.808836 5.545085 2.142591 7.380466 26 H 5.688848 6.443858 4.717228 2.139656 7.275754 27 H 4.507602 6.182211 4.918851 2.205966 6.705239 28 H 3.363664 3.399286 5.315463 6.835926 2.134047 29 H 2.419950 2.827872 4.112020 5.566297 2.186337 30 H 4.723929 3.732331 5.151198 7.508979 3.223630 11 12 13 14 15 11 O 0.000000 12 C 6.553746 0.000000 13 O 4.978114 2.404146 0.000000 14 C 3.798325 7.185910 6.585900 0.000000 15 O 4.773286 8.018479 7.375199 1.421900 0.000000 16 H 2.809785 4.004041 2.338829 4.497032 5.330758 17 H 2.564996 4.655463 3.835120 4.270677 5.553461 18 H 4.267713 4.900418 4.535719 2.713662 3.175123 19 H 4.916792 2.574274 3.172618 4.738601 5.673829 20 H 2.024553 6.894982 5.963175 2.779854 4.073506 21 H 3.930927 5.449738 5.449670 3.479312 4.853424 22 H 4.975680 5.494838 4.539295 4.279296 4.159099 23 H 2.528132 7.670686 6.399378 2.123334 2.550820 24 H 0.973119 6.383713 4.615625 3.922437 4.683529 25 H 6.919670 1.094103 2.694425 7.944413 8.872499 26 H 7.249868 1.094597 2.735864 7.762524 8.446555 27 H 6.824536 1.094763 3.313210 6.961698 7.812884 28 H 3.979101 7.891789 7.317476 1.103593 2.095717 29 H 4.235995 6.479148 6.219097 1.095446 2.094221 30 H 5.613615 8.455636 8.045142 1.948791 0.968865 16 17 18 19 20 16 H 0.000000 17 H 2.411158 0.000000 18 H 3.058085 3.867879 0.000000 19 H 2.940686 3.031185 2.766659 0.000000 20 H 3.859336 2.531295 4.097050 4.738858 0.000000 21 H 4.052026 2.251247 3.700281 3.153494 2.559560 22 H 3.408467 5.284238 2.310725 4.273505 5.603218 23 H 4.075210 4.255485 3.644216 5.571437 2.565321 24 H 2.416120 3.034880 4.004979 4.901872 2.799767 25 H 4.517413 4.901913 5.822814 3.348809 7.314463 26 H 4.540318 5.574410 5.274928 3.331110 7.717604 27 H 4.457858 4.744219 4.750197 2.244884 6.845980 28 H 5.188748 4.494781 3.721738 5.394808 2.523746 29 H 4.373793 4.039245 2.199676 3.956552 3.107134 30 H 6.096218 6.160094 3.649419 6.048671 4.670899 21 22 23 24 25 21 H 0.000000 22 H 5.809211 0.000000 23 H 4.485084 4.294561 0.000000 24 H 4.492308 4.280551 2.471212 0.000000 25 H 5.865820 6.440452 8.320423 6.821537 0.000000 26 H 6.378252 5.484463 8.216884 6.956126 1.763248 27 H 5.068665 5.706337 7.740722 6.746640 1.783870 28 H 3.455374 5.360047 2.437968 4.327179 8.568541 29 H 2.908976 4.207840 3.055850 4.378268 7.265889 30 H 5.135284 4.797342 3.450173 5.591096 9.334925 26 27 28 29 30 26 H 0.000000 27 H 1.779738 0.000000 28 H 8.560573 7.624084 0.000000 29 H 7.069723 6.132738 1.770185 0.000000 30 H 8.880104 8.136716 2.367035 2.309343 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699105 -0.144461 -0.186896 2 6 0 -0.094978 -1.347874 0.349064 3 6 0 -0.187243 1.111562 -0.232408 4 7 0 1.907460 0.052582 0.582903 5 6 0 -1.458299 -1.489526 -0.363406 6 8 0 -0.254688 -1.145595 1.763666 7 8 0 -1.389369 0.834576 -0.957428 8 8 0 0.493495 2.106108 -0.924909 9 6 0 3.154981 0.064333 0.012393 10 6 0 -2.240032 -0.164224 -0.378032 11 8 0 -1.249614 -1.934566 -1.698281 12 6 0 4.306416 0.274245 0.985610 13 8 0 3.341440 -0.078948 -1.187865 14 6 0 -2.879353 0.246919 0.949801 15 8 0 -3.622811 1.434958 0.709727 16 1 0 1.018329 -0.348488 -1.212805 17 1 0 0.488143 -2.258175 0.160397 18 1 0 -0.448604 1.442105 0.785637 19 1 0 1.812489 0.064586 1.588322 20 1 0 -2.042947 -2.275139 0.132960 21 1 0 -0.508079 -1.992304 2.161638 22 1 0 -0.113205 2.860129 -1.007730 23 1 0 -3.054592 -0.267564 -1.102794 24 1 0 -1.030294 -1.141906 -2.218424 25 1 0 5.025379 -0.541460 0.864051 26 1 0 4.820580 1.204151 0.722830 27 1 0 3.996874 0.327301 2.034360 28 1 0 -3.533593 -0.583421 1.266696 29 1 0 -2.128277 0.385746 1.735049 30 1 0 -4.005630 1.718275 1.553457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9913148 0.3692302 0.3497396 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.2641152772 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) SCF Done: E(RB+HF-LYP) = -819.935244556 A.U. after 8 cycles Convg = 0.6128D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000072799 RMS 0.000018067 Step number 21 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 1.43D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00214 0.00316 0.00401 0.00551 0.00633 Eigenvalues --- 0.00767 0.00941 0.01374 0.01408 0.01455 Eigenvalues --- 0.01798 0.02222 0.02998 0.03164 0.03417 Eigenvalues --- 0.04320 0.04511 0.04793 0.05299 0.05322 Eigenvalues --- 0.05540 0.05909 0.06028 0.06069 0.06232 Eigenvalues --- 0.06772 0.07007 0.07313 0.07581 0.07736 Eigenvalues --- 0.08060 0.09316 0.10466 0.11325 0.11904 Eigenvalues --- 0.13640 0.14655 0.15776 0.15918 0.15986 Eigenvalues --- 0.16071 0.16122 0.16197 0.16364 0.16738 Eigenvalues --- 0.17432 0.18497 0.19239 0.19857 0.21354 Eigenvalues --- 0.22262 0.22975 0.24881 0.25518 0.25956 Eigenvalues --- 0.26823 0.27277 0.28009 0.28592 0.34196 Eigenvalues --- 0.34310 0.34404 0.34433 0.34511 0.34535 Eigenvalues --- 0.34683 0.34704 0.34753 0.35336 0.38065 Eigenvalues --- 0.38749 0.38961 0.41153 0.41986 0.42184 Eigenvalues --- 0.42609 0.45484 0.51241 0.51257 0.51300 Eigenvalues --- 0.51476 0.62186 0.66917 0.971281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.08049 -0.85112 -0.24540 0.01881 0.03526 DIIS coeff's: -0.01630 -0.01481 -0.01674 0.02573 -0.01932 DIIS coeff's: 0.00340 Cosine: 0.909 > 0.500 Length: 1.141 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00288583 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90675 -0.00004 -0.00014 -0.00000 -0.00014 2.90661 R2 2.90630 -0.00002 -0.00000 -0.00002 -0.00002 2.90628 R3 2.73295 -0.00001 0.00001 0.00003 0.00004 2.73299 R4 2.06665 -0.00000 -0.00002 0.00006 0.00004 2.06670 R5 2.91920 0.00001 0.00004 -0.00008 -0.00004 2.91916 R6 2.71722 -0.00001 0.00030 -0.00006 0.00024 2.71746 R7 2.07377 0.00001 -0.00000 0.00002 0.00002 2.07379 R8 2.70401 0.00005 -0.00016 0.00013 -0.00003 2.70399 R9 2.62671 -0.00002 0.00007 0.00003 0.00010 2.62681 R10 2.08212 -0.00000 0.00004 -0.00005 -0.00001 2.08210 R11 2.59239 -0.00001 0.00031 -0.00000 0.00031 2.59271 R12 1.90856 -0.00002 -0.00004 0.00002 -0.00003 1.90853 R13 2.90781 0.00000 0.00013 0.00001 0.00014 2.90795 R14 2.68813 -0.00003 -0.00006 0.00000 -0.00006 2.68808 R15 2.07473 -0.00001 -0.00011 0.00004 -0.00007 2.07465 R16 1.83168 0.00002 -0.00001 0.00004 0.00003 1.83170 R17 2.71025 0.00000 -0.00013 0.00008 -0.00005 2.71019 R18 1.83556 0.00002 -0.00000 0.00001 0.00001 1.83557 R19 2.87649 -0.00000 0.00010 -0.00000 0.00009 2.87659 R20 2.31128 -0.00000 -0.00010 0.00001 -0.00009 2.31119 R21 2.89129 -0.00001 -0.00010 0.00007 -0.00003 2.89126 R22 2.06963 0.00000 -0.00003 -0.00002 -0.00004 2.06959 R23 1.83893 0.00003 0.00014 0.00001 0.00015 1.83908 R24 2.06755 -0.00001 0.00003 -0.00007 -0.00004 2.06752 R25 2.06849 0.00001 -0.00003 0.00007 0.00004 2.06853 R26 2.06880 0.00000 -0.00005 0.00003 -0.00002 2.06879 R27 2.68700 0.00000 -0.00002 0.00001 -0.00001 2.68700 R28 2.08549 -0.00000 -0.00006 0.00004 -0.00003 2.08546 R29 2.07009 -0.00001 0.00003 -0.00000 0.00003 2.07012 R30 1.83089 -0.00000 0.00001 0.00000 0.00001 1.83090 A1 1.93022 0.00002 -0.00034 0.00013 -0.00022 1.93000 A2 1.93100 -0.00001 0.00001 0.00000 0.00001 1.93101 A3 1.90879 -0.00001 0.00041 -0.00019 0.00022 1.90900 A4 1.96710 0.00001 0.00006 0.00004 0.00010 1.96720 A5 1.86798 -0.00001 0.00026 -0.00014 0.00013 1.86810 A6 1.85548 0.00001 -0.00037 0.00014 -0.00023 1.85526 A7 1.94620 -0.00001 0.00012 0.00003 0.00014 1.94634 A8 1.86510 -0.00001 -0.00029 0.00006 -0.00023 1.86487 A9 1.89099 -0.00000 -0.00002 0.00009 0.00007 1.89106 A10 1.94832 0.00002 -0.00008 0.00007 -0.00001 1.94831 A11 1.88977 0.00000 0.00033 -0.00015 0.00018 1.88995 A12 1.92288 -0.00000 -0.00006 -0.00010 -0.00016 1.92272 A13 1.91886 -0.00000 -0.00012 0.00004 -0.00008 1.91879 A14 1.89319 -0.00003 0.00015 0.00000 0.00016 1.89335 A15 1.93304 0.00002 -0.00023 0.00011 -0.00013 1.93291 A16 1.87288 0.00002 -0.00020 0.00012 -0.00008 1.87280 A17 1.90388 -0.00001 0.00028 -0.00021 0.00006 1.90394 A18 1.94105 0.00001 0.00012 -0.00006 0.00006 1.94111 A19 2.14078 -0.00001 -0.00004 -0.00020 -0.00025 2.14053 A20 2.04086 -0.00001 -0.00030 -0.00014 -0.00045 2.04041 A21 2.09372 0.00002 -0.00030 -0.00009 -0.00041 2.09331 A22 1.95386 0.00002 -0.00012 -0.00002 -0.00014 1.95372 A23 1.90924 0.00000 0.00070 -0.00009 0.00061 1.90985 A24 1.90399 0.00002 -0.00021 0.00012 -0.00009 1.90390 A25 1.91248 -0.00002 -0.00029 -0.00007 -0.00036 1.91211 A26 1.92844 -0.00002 0.00059 -0.00016 0.00043 1.92886 A27 1.85304 0.00001 -0.00069 0.00024 -0.00045 1.85259 A28 1.88608 -0.00002 -0.00000 0.00002 0.00001 1.88609 A29 2.01353 -0.00000 0.00027 0.00005 0.00032 2.01385 A30 1.86712 0.00001 -0.00004 0.00005 0.00001 1.86714 A31 2.00775 -0.00000 -0.00020 0.00001 -0.00019 2.00756 A32 2.14808 -0.00001 0.00009 -0.00008 0.00001 2.14809 A33 2.12735 0.00001 0.00011 0.00007 0.00018 2.12754 A34 1.87793 -0.00003 -0.00029 0.00010 -0.00019 1.87774 A35 2.02137 0.00004 0.00016 0.00023 0.00039 2.02175 A36 1.87850 -0.00001 0.00029 -0.00033 -0.00005 1.87845 A37 1.99468 -0.00000 0.00005 -0.00013 -0.00008 1.99460 A38 1.81266 0.00001 0.00012 -0.00003 0.00009 1.81274 A39 1.86387 -0.00001 -0.00029 0.00011 -0.00018 1.86368 A40 1.85439 -0.00007 -0.00062 0.00022 -0.00040 1.85399 A41 1.89993 0.00001 -0.00012 0.00013 0.00001 1.89995 A42 1.89545 -0.00001 0.00020 -0.00012 0.00009 1.89554 A43 1.98809 -0.00000 -0.00014 -0.00004 -0.00018 1.98791 A44 1.87342 0.00000 -0.00002 0.00005 0.00002 1.87345 A45 1.90537 0.00001 -0.00008 0.00020 0.00012 1.90549 A46 1.89824 -0.00001 0.00016 -0.00022 -0.00005 1.89819 A47 1.87180 -0.00002 -0.00016 0.00004 -0.00011 1.87168 A48 1.86998 0.00001 -0.00026 0.00015 -0.00011 1.86987 A49 1.94945 0.00001 0.00022 -0.00002 0.00020 1.94965 A50 1.94676 0.00000 0.00013 -0.00004 0.00009 1.94685 A51 1.95372 0.00000 -0.00000 -0.00009 -0.00009 1.95363 A52 1.87128 -0.00001 0.00006 -0.00004 0.00002 1.87129 A53 1.87957 -0.00000 0.00003 -0.00000 0.00003 1.87959 D1 0.84762 -0.00001 0.00049 -0.00007 0.00042 0.84804 D2 -1.28586 -0.00002 0.00071 -0.00021 0.00050 -1.28537 D3 2.92569 -0.00001 0.00095 -0.00018 0.00077 2.92646 D4 3.03979 0.00001 0.00032 0.00009 0.00040 3.04020 D5 0.90631 -0.00001 0.00054 -0.00006 0.00048 0.90679 D6 -1.16532 0.00000 0.00078 -0.00003 0.00075 -1.16456 D7 -1.20527 0.00001 0.00012 0.00014 0.00026 -1.20501 D8 2.94443 -0.00001 0.00034 -0.00001 0.00034 2.94477 D9 0.87280 0.00000 0.00059 0.00003 0.00061 0.87341 D10 -0.92645 0.00000 -0.00028 0.00025 -0.00002 -0.92648 D11 -2.96949 0.00000 -0.00005 0.00008 0.00003 -2.96947 D12 1.17889 -0.00000 -0.00016 0.00008 -0.00008 1.17881 D13 -3.09815 0.00000 -0.00007 0.00012 0.00005 -3.09810 D14 1.14199 -0.00000 0.00016 -0.00006 0.00010 1.14209 D15 -0.99281 -0.00000 0.00005 -0.00006 -0.00000 -0.99281 D16 1.15132 -0.00001 0.00018 0.00001 0.00019 1.15151 D17 -0.89172 -0.00001 0.00041 -0.00016 0.00024 -0.89148 D18 -3.02652 -0.00001 0.00030 -0.00016 0.00014 -3.02638 D19 2.14943 -0.00003 -0.00209 -0.00202 -0.00410 2.14533 D20 -0.85776 0.00002 0.00334 0.00170 0.00504 -0.85273 D21 -1.96249 -0.00001 -0.00250 -0.00181 -0.00430 -1.96679 D22 1.31350 0.00004 0.00293 0.00191 0.00484 1.31834 D23 0.07865 -0.00002 -0.00237 -0.00186 -0.00423 0.07442 D24 -2.92854 0.00003 0.00306 0.00185 0.00491 -2.92364 D25 -0.87684 -0.00001 -0.00042 0.00001 -0.00041 -0.87726 D26 1.24645 -0.00002 -0.00039 -0.00015 -0.00054 1.24591 D27 -3.01671 0.00000 -0.00095 0.00015 -0.00079 -3.01751 D28 1.20797 -0.00001 -0.00077 0.00016 -0.00061 1.20736 D29 -2.95192 -0.00003 -0.00074 -0.00001 -0.00074 -2.95267 D30 -0.93190 -0.00000 -0.00130 0.00030 -0.00099 -0.93290 D31 -2.95565 0.00000 -0.00067 -0.00002 -0.00070 -2.95634 D32 -0.83235 -0.00001 -0.00064 -0.00019 -0.00083 -0.83318 D33 1.18767 0.00001 -0.00120 0.00012 -0.00108 1.18659 D34 -2.85027 -0.00002 -0.00028 -0.00108 -0.00136 -2.85162 D35 1.30077 -0.00001 -0.00018 -0.00120 -0.00137 1.29939 D36 -0.79951 -0.00003 -0.00050 -0.00098 -0.00149 -0.80099 D37 1.10037 0.00000 0.00037 -0.00036 0.00001 1.10038 D38 -3.12713 -0.00002 0.00038 -0.00027 0.00011 -3.12703 D39 -1.02247 -0.00001 0.00056 -0.00039 0.00017 -1.02230 D40 3.05767 0.00001 -0.00064 0.00065 0.00002 3.05769 D41 0.98536 0.00002 -0.00047 0.00053 0.00007 0.98542 D42 -1.09559 0.00002 -0.00075 0.00075 0.00000 -1.09559 D43 -3.13336 0.00001 0.00285 0.00060 0.00345 -3.12991 D44 0.01109 0.00002 0.00298 0.00139 0.00437 0.01546 D45 -0.13010 -0.00004 -0.00272 -0.00323 -0.00596 -0.13605 D46 3.01435 -0.00004 -0.00259 -0.00244 -0.00503 3.00931 D47 0.95040 0.00001 -0.00008 -0.00001 -0.00009 0.95031 D48 -1.30552 0.00000 -0.00001 -0.00011 -0.00012 -1.30564 D49 2.89423 -0.00000 0.00006 -0.00015 -0.00010 2.89414 D50 -1.17104 0.00001 -0.00068 0.00017 -0.00051 -1.17155 D51 2.85623 0.00000 -0.00062 0.00007 -0.00055 2.85568 D52 0.77280 -0.00000 -0.00055 0.00003 -0.00052 0.77227 D53 3.07630 0.00003 -0.00002 0.00002 0.00000 3.07630 D54 0.82038 0.00002 0.00005 -0.00008 -0.00003 0.82035 D55 -1.26305 0.00001 0.00012 -0.00013 -0.00001 -1.26306 D56 -1.43792 0.00005 0.00788 0.00012 0.00800 -1.42992 D57 0.71013 0.00006 0.00800 -0.00001 0.00798 0.71812 D58 2.79299 0.00003 0.00815 -0.00011 0.00804 2.80103 D59 -1.09513 -0.00000 -0.00008 0.00019 0.00010 -1.09502 D60 1.17583 0.00003 -0.00008 0.00048 0.00040 1.17623 D61 -3.08346 0.00002 -0.00034 0.00053 0.00020 -3.08326 D62 2.19428 0.00003 0.00257 0.00251 0.00508 2.19936 D63 -2.05442 0.00003 0.00258 0.00257 0.00516 -2.04926 D64 0.06372 0.00001 0.00286 0.00218 0.00504 0.06876 D65 -0.95013 0.00002 0.00244 0.00173 0.00417 -0.94596 D66 1.08436 0.00003 0.00246 0.00179 0.00425 1.08861 D67 -3.08069 0.00000 0.00273 0.00140 0.00413 -3.07656 D68 -3.07388 -0.00000 0.00094 0.00008 0.00101 -3.07286 D69 -0.98171 -0.00000 0.00087 0.00014 0.00101 -0.98070 D70 1.06265 -0.00000 0.00091 0.00017 0.00107 1.06373 D71 1.01148 -0.00000 0.00116 -0.00016 0.00100 1.01249 D72 3.10365 -0.00000 0.00109 -0.00010 0.00100 3.10465 D73 -1.13517 0.00000 0.00113 -0.00007 0.00106 -1.13411 D74 -0.98246 0.00000 0.00118 -0.00012 0.00106 -0.98141 D75 1.10970 -0.00000 0.00111 -0.00006 0.00105 1.11076 D76 -3.12912 0.00000 0.00115 -0.00003 0.00112 -3.12800 D77 -3.10799 -0.00002 -0.00469 -0.00249 -0.00718 -3.11517 D78 1.13278 -0.00002 -0.00436 -0.00268 -0.00703 1.12575 D79 -0.96398 -0.00002 -0.00453 -0.00254 -0.00706 -0.97104 Item Value Threshold Converged? Maximum Force 0.000073 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.017548 0.010000 NO RMS Displacement 0.002886 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538111 0.000000 3 C 1.537936 2.528661 0.000000 4 N 1.446237 2.454697 2.484839 0.000000 5 C 2.548523 1.544752 2.898048 3.821305 0.000000 6 O 2.390794 1.438016 3.013145 2.739480 2.468152 7 O 2.431778 2.853640 1.430887 3.721999 2.399679 8 O 2.377562 3.728109 1.390047 2.914073 4.129631 9 C 2.472776 3.557864 3.512940 1.372001 4.881222 10 C 2.945612 2.555494 2.421524 4.263154 1.538822 11 O 3.047687 2.423084 3.543597 4.372996 1.422469 12 C 3.816095 4.731557 4.733059 2.442632 6.175932 13 O 2.826236 3.970957 3.846451 2.282485 5.068769 14 C 3.775587 3.264844 3.065151 4.805601 2.600201 15 O 4.689109 4.508282 3.578259 5.703448 3.793461 16 H 1.093649 2.162896 2.132314 2.043387 2.856198 17 H 2.152409 1.097402 3.459043 2.744220 2.157395 18 H 2.186270 2.845553 1.101802 2.742789 3.306729 19 H 2.105610 2.675311 2.901882 1.009952 4.112326 20 H 3.487222 2.168090 3.879205 4.607181 1.097860 21 H 3.222999 1.967711 3.932071 3.537296 2.743824 22 H 3.219012 4.421201 1.914240 3.807629 4.598254 23 H 3.865851 3.468937 3.298811 5.250488 2.141981 24 H 2.843487 2.736649 3.117459 4.226042 1.934988 25 H 4.470336 5.207786 5.579825 3.188146 6.665221 26 H 4.430319 5.548678 5.100794 3.133837 6.916620 27 H 4.003735 4.728446 4.826110 2.558760 6.227223 28 H 4.496810 3.639801 4.039639 5.520717 2.790083 29 H 3.460609 3.011230 2.857645 4.211404 2.894000 30 H 5.355279 5.115588 4.263746 6.225201 4.522755 6 7 8 9 10 6 O 0.000000 7 O 3.550619 0.000000 8 O 4.284516 2.272193 0.000000 9 C 4.018417 4.711336 3.486609 0.000000 10 C 3.080419 1.434172 3.595327 5.414363 0.000000 11 O 3.687964 2.869710 4.468168 5.129416 2.420079 12 C 4.838106 6.045902 4.646396 1.522225 6.701877 13 O 4.771927 4.824827 3.602845 1.223030 5.640730 14 C 3.080605 2.490465 4.283582 6.110654 1.529988 15 O 4.372314 2.851279 4.480544 6.952882 2.377423 16 H 3.334023 2.694900 2.526747 2.496807 3.368941 17 H 2.088091 3.786746 4.497415 3.536381 3.481134 18 H 2.771982 2.071839 2.062708 3.936747 2.673020 19 H 2.399680 4.163420 3.499282 2.070130 4.510499 20 H 2.671116 3.359591 5.171991 5.699532 2.181153 21 H 0.969295 4.299411 5.226947 4.717703 3.575190 22 H 4.872251 2.394569 0.971340 4.424094 3.750559 23 H 4.101738 2.002227 4.272541 6.317867 1.095178 24 H 4.054166 2.372346 3.811098 4.886793 2.411838 25 H 5.390200 6.810308 5.549226 2.142628 7.381062 26 H 5.685831 6.445609 4.721649 2.139779 7.276218 27 H 4.504556 6.184398 4.924827 2.205882 6.705714 28 H 3.363014 3.399153 5.315468 6.835829 2.133943 29 H 2.420694 2.827482 4.111886 5.567999 2.186476 30 H 4.726624 3.734592 5.156500 7.516191 3.223649 11 12 13 14 15 11 O 0.000000 12 C 6.552106 0.000000 13 O 4.976664 2.404272 0.000000 14 C 3.798234 7.187456 6.586764 0.000000 15 O 4.772659 8.022312 7.377482 1.421897 0.000000 16 H 2.810285 4.003501 2.338156 4.497605 5.331651 17 H 2.566147 4.651065 3.832312 4.270973 5.553925 18 H 4.267776 4.903288 4.537450 2.714258 3.177003 19 H 4.915560 2.574210 3.172352 4.739939 5.677002 20 H 2.024167 6.892325 5.960992 2.780723 4.073978 21 H 3.931203 5.447587 5.448681 3.477951 4.852331 22 H 4.975657 5.500326 4.543183 4.279256 4.159891 23 H 2.527518 7.671087 6.399318 2.123164 2.550018 24 H 0.973199 6.376676 4.608240 3.924393 4.686039 25 H 6.917794 1.094082 2.693251 7.946426 8.876377 26 H 7.249005 1.094620 2.737597 7.763368 8.449815 27 H 6.822017 1.094754 3.313103 6.963424 7.817573 28 H 3.978701 7.891633 7.317115 1.103579 2.095769 29 H 4.236736 6.481168 6.220455 1.095462 2.094171 30 H 5.612731 8.464517 8.051366 1.948811 0.968873 16 17 18 19 20 16 H 0.000000 17 H 2.411569 0.000000 18 H 3.058091 3.867419 0.000000 19 H 2.940068 3.027301 2.769033 0.000000 20 H 3.859264 2.530908 4.097318 4.736941 0.000000 21 H 4.052403 2.251693 3.698821 3.151185 2.559029 22 H 3.408709 5.284365 2.310831 4.276813 5.603370 23 H 4.075356 4.255649 3.644497 5.571612 2.565656 24 H 2.410366 3.030907 4.003212 4.896152 2.800302 25 H 4.516860 4.898548 5.826049 3.350115 7.312187 26 H 4.539995 5.570379 5.276459 3.329631 7.715145 27 H 4.457063 4.737977 4.754090 2.244690 6.842224 28 H 5.188831 4.494327 3.721876 5.394667 2.524192 29 H 4.374737 4.040303 2.199677 3.958510 3.108835 30 H 6.099857 6.162003 3.655951 6.056460 4.670399 21 22 23 24 25 21 H 0.000000 22 H 5.808221 0.000000 23 H 4.483828 4.294488 0.000000 24 H 4.489767 4.279217 2.475732 0.000000 25 H 5.865831 6.445137 8.320543 6.813631 0.000000 26 H 6.375065 5.489717 8.217546 6.950108 1.763266 27 H 5.064672 5.713286 7.741069 6.739486 1.783920 28 H 3.453154 5.359967 2.438115 4.329529 8.568945 29 H 2.908581 4.207168 3.055819 4.379139 7.268919 30 H 5.135566 4.802536 3.447944 5.593651 9.343745 26 27 28 29 30 26 H 0.000000 27 H 1.779718 0.000000 28 H 8.559891 7.623658 0.000000 29 H 7.070376 6.135003 1.770197 0.000000 30 H 8.888539 8.146771 2.364577 2.311660 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699465 -0.141909 -0.187121 2 6 0 -0.093137 -1.346867 0.347336 3 6 0 -0.188546 1.112997 -0.230675 4 7 0 1.907745 0.055485 0.582747 5 6 0 -1.456197 -1.489618 -0.365369 6 8 0 -0.253258 -1.146030 1.762226 7 8 0 -1.390409 0.835348 -0.955847 8 8 0 0.490565 2.109574 -0.921959 9 6 0 3.155512 0.064674 0.012325 10 6 0 -2.239861 -0.165351 -0.378022 11 8 0 -1.247629 -1.932239 -1.701036 12 6 0 4.307203 0.270713 0.986145 13 8 0 3.341693 -0.076911 -1.188130 14 6 0 -2.880111 0.243304 0.950114 15 8 0 -3.626146 1.429881 0.710826 16 1 0 1.018985 -0.344061 -1.213332 17 1 0 0.491276 -2.256229 0.158091 18 1 0 -0.450101 1.441613 0.787936 19 1 0 1.813157 0.061497 1.588241 20 1 0 -2.039387 -2.277104 0.129658 21 1 0 -0.506837 -1.993140 2.159260 22 1 0 -0.117245 2.862846 -1.003500 23 1 0 -3.054182 -0.268788 -1.103002 24 1 0 -1.022498 -1.139218 -2.218287 25 1 0 5.026725 -0.543830 0.860346 26 1 0 4.820587 1.202324 0.727820 27 1 0 3.997842 0.318435 2.035194 28 1 0 -3.532484 -0.588784 1.266224 29 1 0 -2.129500 0.383273 1.735626 30 1 0 -4.015057 1.708136 1.553463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9917172 0.3691021 0.3496597 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.2283542733 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) SCF Done: E(RB+HF-LYP) = -819.935247736 A.U. after 8 cycles Convg = 0.8134D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000089450 RMS 0.000020255 Step number 22 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.90D+00 RLast= 2.68D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00213 0.00265 0.00387 0.00469 0.00617 Eigenvalues --- 0.00724 0.01021 0.01372 0.01411 0.01481 Eigenvalues --- 0.01811 0.02192 0.03001 0.03183 0.03379 Eigenvalues --- 0.04331 0.04502 0.04811 0.05297 0.05339 Eigenvalues --- 0.05547 0.05927 0.06027 0.06106 0.06250 Eigenvalues --- 0.06755 0.06986 0.07315 0.07583 0.07769 Eigenvalues --- 0.08059 0.09384 0.10629 0.11302 0.11964 Eigenvalues --- 0.13664 0.14742 0.15762 0.15939 0.15985 Eigenvalues --- 0.16062 0.16099 0.16218 0.16395 0.16754 Eigenvalues --- 0.17403 0.18502 0.19246 0.19917 0.21331 Eigenvalues --- 0.22308 0.23052 0.24952 0.25573 0.25885 Eigenvalues --- 0.26812 0.27328 0.28015 0.28528 0.34200 Eigenvalues --- 0.34306 0.34404 0.34434 0.34513 0.34529 Eigenvalues --- 0.34687 0.34712 0.34774 0.35335 0.38039 Eigenvalues --- 0.38842 0.38897 0.41156 0.42140 0.42460 Eigenvalues --- 0.42754 0.45516 0.51237 0.51257 0.51413 Eigenvalues --- 0.51556 0.62214 0.67937 0.972421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.74200 -0.93026 0.09133 0.05626 -0.01856 DIIS coeff's: 0.07149 -0.00181 -0.01493 -0.00252 -0.00781 DIIS coeff's: 0.01907 -0.00426 Cosine: 0.964 > 0.500 Length: 1.443 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00186737 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90661 -0.00000 -0.00023 0.00013 -0.00010 2.90651 R2 2.90628 -0.00004 -0.00003 -0.00004 -0.00007 2.90621 R3 2.73299 0.00000 0.00001 0.00001 0.00001 2.73300 R4 2.06670 0.00000 0.00003 -0.00000 0.00002 2.06672 R5 2.91916 0.00002 -0.00005 -0.00006 -0.00011 2.91905 R6 2.71746 -0.00008 0.00001 -0.00005 -0.00004 2.71741 R7 2.07379 0.00001 0.00005 0.00003 0.00007 2.07386 R8 2.70399 0.00006 0.00017 0.00003 0.00020 2.70419 R9 2.62681 -0.00006 -0.00000 -0.00014 -0.00014 2.62667 R10 2.08210 -0.00001 -0.00002 -0.00002 -0.00004 2.08207 R11 2.59271 -0.00009 0.00012 -0.00004 0.00008 2.59278 R12 1.90853 0.00002 -0.00005 0.00006 0.00001 1.90854 R13 2.90795 -0.00001 0.00011 -0.00011 -0.00000 2.90795 R14 2.68808 -0.00001 -0.00002 -0.00002 -0.00004 2.68804 R15 2.07465 -0.00000 -0.00001 0.00001 0.00001 2.07466 R16 1.83170 0.00001 0.00004 0.00001 0.00005 1.83176 R17 2.71019 0.00005 -0.00007 0.00003 -0.00004 2.71015 R18 1.83557 0.00001 0.00001 -0.00001 -0.00000 1.83556 R19 2.87659 -0.00003 0.00007 -0.00011 -0.00004 2.87655 R20 2.31119 0.00004 -0.00007 0.00003 -0.00003 2.31116 R21 2.89126 -0.00001 -0.00006 -0.00001 -0.00007 2.89118 R22 2.06959 -0.00000 0.00000 0.00000 0.00000 2.06959 R23 1.83908 -0.00004 0.00010 -0.00010 -0.00000 1.83908 R24 2.06752 -0.00002 -0.00006 -0.00001 -0.00007 2.06745 R25 2.06853 0.00001 0.00006 0.00001 0.00006 2.06860 R26 2.06879 0.00001 -0.00000 0.00000 0.00000 2.06879 R27 2.68700 0.00001 -0.00000 0.00003 0.00003 2.68702 R28 2.08546 0.00000 -0.00001 -0.00001 -0.00002 2.08544 R29 2.07012 -0.00000 0.00001 0.00003 0.00004 2.07016 R30 1.83090 -0.00000 0.00001 0.00000 0.00001 1.83091 A1 1.93000 0.00002 0.00009 0.00029 0.00038 1.93038 A2 1.93101 -0.00001 -0.00014 -0.00002 -0.00016 1.93085 A3 1.90900 -0.00001 -0.00017 0.00006 -0.00012 1.90889 A4 1.96720 -0.00001 0.00003 -0.00029 -0.00026 1.96695 A5 1.86810 -0.00002 0.00004 -0.00009 -0.00005 1.86806 A6 1.85526 0.00002 0.00015 0.00005 0.00020 1.85545 A7 1.94634 -0.00000 -0.00004 0.00008 0.00005 1.94638 A8 1.86487 -0.00001 -0.00010 -0.00004 -0.00014 1.86473 A9 1.89106 0.00001 -0.00005 0.00003 -0.00003 1.89104 A10 1.94831 0.00001 0.00012 -0.00002 0.00010 1.94841 A11 1.88995 0.00000 0.00021 -0.00010 0.00011 1.89007 A12 1.92272 -0.00000 -0.00016 0.00006 -0.00010 1.92262 A13 1.91879 -0.00001 0.00025 0.00003 0.00027 1.91906 A14 1.89335 -0.00006 -0.00014 -0.00031 -0.00045 1.89290 A15 1.93291 0.00003 -0.00012 0.00022 0.00010 1.93301 A16 1.87280 0.00003 0.00001 -0.00001 -0.00000 1.87280 A17 1.90394 -0.00001 -0.00009 0.00004 -0.00005 1.90389 A18 1.94111 0.00001 0.00010 0.00002 0.00012 1.94123 A19 2.14053 -0.00003 -0.00010 -0.00015 -0.00025 2.14028 A20 2.04041 0.00000 -0.00033 -0.00012 -0.00046 2.03995 A21 2.09331 0.00003 -0.00008 -0.00007 -0.00015 2.09316 A22 1.95372 0.00002 -0.00008 0.00009 0.00002 1.95373 A23 1.90985 -0.00001 0.00013 -0.00006 0.00007 1.90992 A24 1.90390 0.00001 0.00012 0.00010 0.00022 1.90412 A25 1.91211 -0.00000 -0.00018 0.00007 -0.00012 1.91199 A26 1.92886 -0.00002 0.00002 -0.00013 -0.00011 1.92876 A27 1.85259 0.00001 0.00001 -0.00009 -0.00008 1.85251 A28 1.88609 -0.00003 -0.00010 0.00001 -0.00009 1.88600 A29 2.01385 -0.00002 0.00021 -0.00024 -0.00003 2.01382 A30 1.86714 -0.00000 0.00019 -0.00003 0.00016 1.86730 A31 2.00756 0.00002 -0.00007 -0.00001 -0.00008 2.00748 A32 2.14809 -0.00002 -0.00006 0.00008 0.00002 2.14811 A33 2.12754 -0.00001 0.00012 -0.00007 0.00006 2.12759 A34 1.87774 -0.00002 -0.00008 -0.00004 -0.00011 1.87763 A35 2.02175 0.00003 0.00046 -0.00011 0.00035 2.02211 A36 1.87845 -0.00002 -0.00011 -0.00003 -0.00014 1.87831 A37 1.99460 -0.00000 -0.00011 -0.00009 -0.00020 1.99440 A38 1.81274 -0.00000 0.00012 0.00001 0.00012 1.81287 A39 1.86368 0.00001 -0.00032 0.00027 -0.00004 1.86364 A40 1.85399 -0.00000 -0.00009 0.00009 -0.00001 1.85399 A41 1.89995 0.00000 0.00012 -0.00002 0.00010 1.90004 A42 1.89554 -0.00001 -0.00008 0.00001 -0.00007 1.89547 A43 1.98791 0.00001 -0.00007 -0.00001 -0.00008 1.98783 A44 1.87345 0.00001 0.00005 0.00004 0.00009 1.87354 A45 1.90549 0.00001 0.00014 0.00008 0.00022 1.90571 A46 1.89819 -0.00002 -0.00015 -0.00009 -0.00024 1.89795 A47 1.87168 -0.00001 -0.00015 -0.00000 -0.00015 1.87153 A48 1.86987 0.00003 0.00014 0.00010 0.00024 1.87011 A49 1.94965 -0.00001 0.00008 -0.00008 0.00000 1.94965 A50 1.94685 -0.00001 0.00005 -0.00002 0.00002 1.94687 A51 1.95363 0.00000 -0.00010 -0.00001 -0.00011 1.95352 A52 1.87129 -0.00001 -0.00000 0.00001 0.00001 1.87131 A53 1.87959 -0.00001 0.00007 -0.00011 -0.00004 1.87955 D1 0.84804 -0.00002 0.00006 -0.00087 -0.00081 0.84723 D2 -1.28537 -0.00002 -0.00001 -0.00086 -0.00087 -1.28624 D3 2.92646 -0.00001 0.00026 -0.00092 -0.00066 2.92580 D4 3.04020 -0.00002 0.00006 -0.00104 -0.00098 3.03921 D5 0.90679 -0.00002 -0.00001 -0.00103 -0.00104 0.90575 D6 -1.16456 -0.00001 0.00026 -0.00109 -0.00083 -1.16540 D7 -1.20501 -0.00000 0.00005 -0.00096 -0.00091 -1.20592 D8 2.94477 -0.00000 -0.00001 -0.00095 -0.00097 2.94380 D9 0.87341 0.00000 0.00026 -0.00102 -0.00076 0.87265 D10 -0.92648 0.00000 0.00058 0.00048 0.00106 -0.92542 D11 -2.96947 -0.00000 0.00051 0.00066 0.00117 -2.96830 D12 1.17881 0.00000 0.00055 0.00069 0.00124 1.18006 D13 -3.09810 0.00000 0.00068 0.00050 0.00117 -3.09693 D14 1.14209 -0.00000 0.00060 0.00068 0.00128 1.14337 D15 -0.99281 0.00000 0.00065 0.00071 0.00136 -0.99145 D16 1.15151 -0.00001 0.00045 0.00065 0.00110 1.15262 D17 -0.89148 -0.00001 0.00038 0.00083 0.00121 -0.89027 D18 -3.02638 -0.00001 0.00042 0.00087 0.00129 -3.02509 D19 2.14533 -0.00002 -0.00042 -0.00093 -0.00135 2.14397 D20 -0.85273 0.00001 0.00367 0.00176 0.00543 -0.84730 D21 -1.96679 -0.00000 -0.00039 -0.00078 -0.00117 -1.96796 D22 1.31834 0.00002 0.00370 0.00191 0.00561 1.32396 D23 0.07442 -0.00001 -0.00023 -0.00101 -0.00124 0.07318 D24 -2.92364 0.00001 0.00387 0.00168 0.00554 -2.91809 D25 -0.87726 0.00001 -0.00053 0.00056 0.00003 -0.87723 D26 1.24591 0.00001 -0.00073 0.00067 -0.00006 1.24585 D27 -3.01751 0.00002 -0.00059 0.00059 0.00000 -3.01751 D28 1.20736 -0.00000 -0.00060 0.00055 -0.00005 1.20731 D29 -2.95267 -0.00000 -0.00080 0.00066 -0.00014 -2.95281 D30 -0.93290 0.00001 -0.00066 0.00058 -0.00008 -0.93297 D31 -2.95634 0.00000 -0.00058 0.00055 -0.00004 -2.95638 D32 -0.83318 0.00000 -0.00078 0.00065 -0.00013 -0.83331 D33 1.18659 0.00001 -0.00064 0.00057 -0.00006 1.18653 D34 -2.85162 -0.00002 -0.00297 -0.00097 -0.00394 -2.85557 D35 1.29939 -0.00001 -0.00294 -0.00103 -0.00397 1.29542 D36 -0.80099 -0.00002 -0.00317 -0.00093 -0.00411 -0.80510 D37 1.10038 0.00001 -0.00077 0.00013 -0.00063 1.09975 D38 -3.12703 -0.00005 -0.00079 -0.00023 -0.00102 -3.12804 D39 -1.02230 -0.00002 -0.00071 -0.00019 -0.00090 -1.02320 D40 3.05769 0.00001 0.00281 0.00058 0.00339 3.06108 D41 0.98542 0.00003 0.00259 0.00072 0.00331 0.98873 D42 -1.09559 0.00001 0.00263 0.00067 0.00330 -1.09229 D43 -3.12991 -0.00001 0.00091 0.00121 0.00213 -3.12778 D44 0.01546 0.00000 0.00181 0.00108 0.00289 0.01835 D45 -0.13605 -0.00004 -0.00332 -0.00156 -0.00488 -0.14093 D46 3.00931 -0.00002 -0.00243 -0.00169 -0.00412 3.00519 D47 0.95031 0.00001 0.00034 0.00024 0.00058 0.95089 D48 -1.30564 0.00001 0.00018 0.00048 0.00067 -1.30498 D49 2.89414 -0.00001 0.00038 0.00022 0.00060 2.89473 D50 -1.17155 0.00001 0.00035 0.00020 0.00056 -1.17100 D51 2.85568 0.00001 0.00020 0.00044 0.00065 2.85633 D52 0.77227 -0.00000 0.00040 0.00018 0.00058 0.77285 D53 3.07630 0.00002 0.00045 0.00034 0.00079 3.07709 D54 0.82035 0.00002 0.00030 0.00058 0.00088 0.82123 D55 -1.26306 0.00001 0.00049 0.00032 0.00081 -1.26225 D56 -1.42992 -0.00001 0.00069 -0.00025 0.00044 -1.42948 D57 0.71812 0.00000 0.00055 -0.00012 0.00043 0.71855 D58 2.80103 -0.00003 0.00048 -0.00029 0.00019 2.80122 D59 -1.09502 -0.00001 0.00035 -0.00053 -0.00018 -1.09520 D60 1.17623 0.00001 0.00082 -0.00078 0.00004 1.17627 D61 -3.08326 0.00002 0.00045 -0.00049 -0.00003 -3.08330 D62 2.19936 0.00003 0.00297 0.00208 0.00505 2.20441 D63 -2.04926 0.00003 0.00305 0.00212 0.00517 -2.04408 D64 0.06876 0.00001 0.00276 0.00200 0.00476 0.07351 D65 -0.94596 0.00002 0.00209 0.00221 0.00430 -0.94165 D66 1.08861 0.00002 0.00217 0.00225 0.00442 1.09303 D67 -3.07656 -0.00000 0.00188 0.00213 0.00401 -3.07255 D68 -3.07286 -0.00001 0.00136 -0.00115 0.00021 -3.07266 D69 -0.98070 -0.00000 0.00140 -0.00112 0.00028 -0.98042 D70 1.06373 0.00000 0.00153 -0.00109 0.00045 1.06417 D71 1.01249 -0.00001 0.00116 -0.00092 0.00024 1.01272 D72 3.10465 -0.00000 0.00120 -0.00089 0.00031 3.10496 D73 -1.13411 0.00000 0.00133 -0.00085 0.00047 -1.13363 D74 -0.98141 -0.00001 0.00127 -0.00106 0.00022 -0.98119 D75 1.11076 -0.00001 0.00132 -0.00103 0.00029 1.11105 D76 -3.12800 -0.00000 0.00145 -0.00099 0.00046 -3.12754 D77 -3.11517 0.00001 -0.00347 -0.00133 -0.00480 -3.11997 D78 1.12575 -0.00002 -0.00357 -0.00144 -0.00501 1.12073 D79 -0.97104 -0.00001 -0.00353 -0.00144 -0.00497 -0.97602 Item Value Threshold Converged? Maximum Force 0.000089 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.009087 0.010000 YES RMS Displacement 0.001867 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5381 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5379 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4462 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5448 -DE/DX = 0.0 ! ! R6 R(2,6) 1.438 -DE/DX = -0.0001 ! ! R7 R(2,17) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4309 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.39 -DE/DX = -0.0001 ! ! R10 R(3,18) 1.1018 -DE/DX = 0.0 ! ! R11 R(4,9) 1.372 -DE/DX = -0.0001 ! ! R12 R(4,19) 1.01 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5388 -DE/DX = 0.0 ! ! R14 R(5,11) 1.4225 -DE/DX = 0.0 ! ! R15 R(5,20) 1.0979 -DE/DX = 0.0 ! ! R16 R(6,21) 0.9693 -DE/DX = 0.0 ! ! R17 R(7,10) 1.4342 -DE/DX = 0.0 ! ! R18 R(8,22) 0.9713 -DE/DX = 0.0 ! ! R19 R(9,12) 1.5222 -DE/DX = 0.0 ! ! R20 R(9,13) 1.223 -DE/DX = 0.0 ! ! R21 R(10,14) 1.53 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0952 -DE/DX = 0.0 ! ! R23 R(11,24) 0.9732 -DE/DX = 0.0 ! ! R24 R(12,25) 1.0941 -DE/DX = 0.0 ! ! R25 R(12,26) 1.0946 -DE/DX = 0.0 ! ! R26 R(12,27) 1.0948 -DE/DX = 0.0 ! ! R27 R(14,15) 1.4219 -DE/DX = 0.0 ! ! R28 R(14,28) 1.1036 -DE/DX = 0.0 ! ! R29 R(14,29) 1.0955 -DE/DX = 0.0 ! ! R30 R(15,30) 0.9689 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.5808 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.6389 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.3778 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.7125 -DE/DX = 0.0 ! ! A5 A(3,1,16) 107.0344 -DE/DX = 0.0 ! ! A6 A(4,1,16) 106.2984 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.517 -DE/DX = 0.0 ! ! A8 A(1,2,6) 106.8493 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.35 -DE/DX = 0.0 ! ! A10 A(5,2,6) 111.6297 -DE/DX = 0.0 ! ! A11 A(5,2,17) 108.2864 -DE/DX = 0.0 ! ! A12 A(6,2,17) 110.1637 -DE/DX = 0.0 ! ! A13 A(1,3,7) 109.9384 -DE/DX = 0.0 ! ! A14 A(1,3,8) 108.4809 -DE/DX = -0.0001 ! ! A15 A(1,3,18) 110.7476 -DE/DX = 0.0 ! ! A16 A(7,3,8) 107.3035 -DE/DX = 0.0 ! ! A17 A(7,3,18) 109.0876 -DE/DX = 0.0 ! ! A18 A(8,3,18) 111.2174 -DE/DX = 0.0 ! ! A19 A(1,4,9) 122.6434 -DE/DX = 0.0 ! ! A20 A(1,4,19) 116.9068 -DE/DX = 0.0 ! ! A21 A(9,4,19) 119.9378 -DE/DX = 0.0 ! ! A22 A(2,5,10) 111.9398 -DE/DX = 0.0 ! ! A23 A(2,5,11) 109.4263 -DE/DX = 0.0 ! ! A24 A(2,5,20) 109.0855 -DE/DX = 0.0 ! ! A25 A(10,5,11) 109.556 -DE/DX = 0.0 ! ! A26 A(10,5,20) 110.5158 -DE/DX = 0.0 ! ! A27 A(11,5,20) 106.1456 -DE/DX = 0.0 ! ! A28 A(2,6,21) 108.0651 -DE/DX = 0.0 ! ! A29 A(3,7,10) 115.3849 -DE/DX = 0.0 ! ! A30 A(3,8,22) 106.9791 -DE/DX = 0.0 ! ! A31 A(4,9,12) 115.0246 -DE/DX = 0.0 ! ! A32 A(4,9,13) 123.0762 -DE/DX = 0.0 ! ! A33 A(12,9,13) 121.8988 -DE/DX = 0.0 ! ! A34 A(5,10,7) 107.5866 -DE/DX = 0.0 ! ! A35 A(5,10,14) 115.838 -DE/DX = 0.0 ! ! A36 A(5,10,23) 107.6275 -DE/DX = 0.0 ! ! A37 A(7,10,14) 114.2822 -DE/DX = 0.0 ! ! A38 A(7,10,23) 103.8626 -DE/DX = 0.0 ! ! A39 A(14,10,23) 106.7811 -DE/DX = 0.0 ! ! A40 A(5,11,24) 106.2259 -DE/DX = 0.0 ! ! A41 A(9,12,25) 108.8589 -DE/DX = 0.0 ! ! A42 A(9,12,26) 108.6065 -DE/DX = 0.0 ! ! A43 A(9,12,27) 113.8991 -DE/DX = 0.0 ! ! A44 A(25,12,26) 107.3407 -DE/DX = 0.0 ! ! A45 A(25,12,27) 109.1763 -DE/DX = 0.0 ! ! A46 A(26,12,27) 108.7582 -DE/DX = 0.0 ! ! A47 A(10,14,15) 107.2395 -DE/DX = 0.0 ! ! A48 A(10,14,28) 107.1357 -DE/DX = 0.0 ! ! A49 A(10,14,29) 111.7064 -DE/DX = 0.0 ! ! A50 A(15,14,28) 111.5463 -DE/DX = 0.0 ! ! A51 A(15,14,29) 111.935 -DE/DX = 0.0 ! ! A52 A(28,14,29) 107.2172 -DE/DX = 0.0 ! ! A53 A(14,15,30) 107.6927 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 48.5889 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -73.6462 -DE/DX = 0.0 ! ! D3 D(3,1,2,17) 167.674 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 174.1903 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 51.9553 -DE/DX = 0.0 ! ! D6 D(4,1,2,17) -66.7245 -DE/DX = 0.0 ! ! D7 D(16,1,2,5) -69.0422 -DE/DX = 0.0 ! ! D8 D(16,1,2,6) 168.7227 -DE/DX = 0.0 ! ! D9 D(16,1,2,17) 50.0429 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) -53.0832 -DE/DX = 0.0 ! ! D11 D(2,1,3,8) -170.138 -DE/DX = 0.0 ! ! D12 D(2,1,3,18) 67.5411 -DE/DX = 0.0 ! ! D13 D(4,1,3,7) -177.5081 -DE/DX = 0.0 ! ! D14 D(4,1,3,8) 65.437 -DE/DX = 0.0 ! ! D15 D(4,1,3,18) -56.8838 -DE/DX = 0.0 ! ! D16 D(16,1,3,7) 65.9768 -DE/DX = 0.0 ! ! D17 D(16,1,3,8) -51.0781 -DE/DX = 0.0 ! ! D18 D(16,1,3,18) -173.3989 -DE/DX = 0.0 ! ! D19 D(2,1,4,9) 122.9181 -DE/DX = 0.0 ! ! D20 D(2,1,4,19) -48.8577 -DE/DX = 0.0 ! ! D21 D(3,1,4,9) -112.6889 -DE/DX = 0.0 ! ! D22 D(3,1,4,19) 75.5354 -DE/DX = 0.0 ! ! D23 D(16,1,4,9) 4.2637 -DE/DX = 0.0 ! ! D24 D(16,1,4,19) -167.5121 -DE/DX = 0.0 ! ! D25 D(1,2,5,10) -50.263 -DE/DX = 0.0 ! ! D26 D(1,2,5,11) 71.3854 -DE/DX = 0.0 ! ! D27 D(1,2,5,20) -172.8904 -DE/DX = 0.0 ! ! D28 D(6,2,5,10) 69.1763 -DE/DX = 0.0 ! ! D29 D(6,2,5,11) -169.1753 -DE/DX = 0.0 ! ! D30 D(6,2,5,20) -53.4511 -DE/DX = 0.0 ! ! D31 D(17,2,5,10) -169.386 -DE/DX = 0.0 ! ! D32 D(17,2,5,11) -47.7376 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) 67.9866 -DE/DX = 0.0 ! ! D34 D(1,2,6,21) -163.386 -DE/DX = 0.0 ! ! D35 D(5,2,6,21) 74.4497 -DE/DX = 0.0 ! ! D36 D(17,2,6,21) -45.8936 -DE/DX = 0.0 ! ! D37 D(1,3,7,10) 63.0471 -DE/DX = 0.0 ! ! D38 D(8,3,7,10) -179.1654 -DE/DX = 0.0 ! ! D39 D(18,3,7,10) -58.5735 -DE/DX = 0.0 ! ! D40 D(1,3,8,22) 175.1927 -DE/DX = 0.0 ! ! D41 D(7,3,8,22) 56.4604 -DE/DX = 0.0 ! ! D42 D(18,3,8,22) -62.7728 -DE/DX = 0.0 ! ! D43 D(1,4,9,12) -179.3304 -DE/DX = 0.0 ! ! D44 D(1,4,9,13) 0.8858 -DE/DX = 0.0 ! ! D45 D(19,4,9,12) -7.7952 -DE/DX = 0.0 ! ! D46 D(19,4,9,13) 172.4209 -DE/DX = 0.0 ! ! D47 D(2,5,10,7) 54.4488 -DE/DX = 0.0 ! ! D48 D(2,5,10,14) -74.8079 -DE/DX = 0.0 ! ! D49 D(2,5,10,23) 165.8217 -DE/DX = 0.0 ! ! D50 D(11,5,10,7) -67.125 -DE/DX = 0.0 ! ! D51 D(11,5,10,14) 163.6183 -DE/DX = 0.0 ! ! D52 D(11,5,10,23) 44.248 -DE/DX = 0.0 ! ! D53 D(20,5,10,7) 176.259 -DE/DX = 0.0 ! ! D54 D(20,5,10,14) 47.0023 -DE/DX = 0.0 ! ! D55 D(20,5,10,23) -72.368 -DE/DX = 0.0 ! ! D56 D(2,5,11,24) -81.9285 -DE/DX = 0.0 ! ! D57 D(10,5,11,24) 41.1451 -DE/DX = 0.0 ! ! D58 D(20,5,11,24) 160.4874 -DE/DX = 0.0 ! ! D59 D(3,7,10,5) -62.7402 -DE/DX = 0.0 ! ! D60 D(3,7,10,14) 67.3929 -DE/DX = 0.0 ! ! D61 D(3,7,10,23) -176.6579 -DE/DX = 0.0 ! ! D62 D(4,9,12,25) 126.0139 -DE/DX = 0.0 ! ! D63 D(4,9,12,26) -117.4138 -DE/DX = 0.0 ! ! D64 D(4,9,12,27) 3.9394 -DE/DX = 0.0 ! ! D65 D(13,9,12,25) -54.1994 -DE/DX = 0.0 ! ! D66 D(13,9,12,26) 62.3729 -DE/DX = 0.0 ! ! D67 D(13,9,12,27) -176.2739 -DE/DX = 0.0 ! ! D68 D(5,10,14,15) -176.0621 -DE/DX = 0.0 ! ! D69 D(5,10,14,28) -56.19 -DE/DX = 0.0 ! ! D70 D(5,10,14,29) 60.9471 -DE/DX = 0.0 ! ! D71 D(7,10,14,15) 58.0112 -DE/DX = 0.0 ! ! D72 D(7,10,14,28) 177.8832 -DE/DX = 0.0 ! ! D73 D(7,10,14,29) -64.9796 -DE/DX = 0.0 ! ! D74 D(23,10,14,15) -56.2304 -DE/DX = 0.0 ! ! D75 D(23,10,14,28) 63.6417 -DE/DX = 0.0 ! ! D76 D(23,10,14,29) -179.2212 -DE/DX = 0.0 ! ! D77 D(10,14,15,30) -178.4862 -DE/DX = 0.0 ! ! D78 D(28,14,15,30) 64.5007 -DE/DX = 0.0 ! ! D79 D(29,14,15,30) -55.6367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538111 0.000000 3 C 1.537936 2.528661 0.000000 4 N 1.446237 2.454697 2.484839 0.000000 5 C 2.548523 1.544752 2.898048 3.821305 0.000000 6 O 2.390794 1.438016 3.013145 2.739480 2.468152 7 O 2.431778 2.853640 1.430887 3.721999 2.399679 8 O 2.377562 3.728109 1.390047 2.914073 4.129631 9 C 2.472776 3.557864 3.512940 1.372001 4.881222 10 C 2.945612 2.555494 2.421524 4.263154 1.538822 11 O 3.047687 2.423084 3.543597 4.372996 1.422469 12 C 3.816095 4.731557 4.733059 2.442632 6.175932 13 O 2.826236 3.970957 3.846451 2.282485 5.068769 14 C 3.775587 3.264844 3.065151 4.805601 2.600201 15 O 4.689109 4.508282 3.578259 5.703448 3.793461 16 H 1.093649 2.162896 2.132314 2.043387 2.856198 17 H 2.152409 1.097402 3.459043 2.744220 2.157395 18 H 2.186270 2.845553 1.101802 2.742789 3.306729 19 H 2.105610 2.675311 2.901882 1.009952 4.112326 20 H 3.487222 2.168090 3.879205 4.607181 1.097860 21 H 3.222999 1.967711 3.932071 3.537296 2.743824 22 H 3.219012 4.421201 1.914240 3.807629 4.598254 23 H 3.865851 3.468937 3.298811 5.250488 2.141981 24 H 2.843487 2.736649 3.117459 4.226042 1.934988 25 H 4.470336 5.207786 5.579825 3.188146 6.665221 26 H 4.430319 5.548678 5.100794 3.133837 6.916620 27 H 4.003735 4.728446 4.826110 2.558760 6.227223 28 H 4.496810 3.639801 4.039639 5.520717 2.790083 29 H 3.460609 3.011230 2.857645 4.211404 2.894000 30 H 5.355279 5.115588 4.263746 6.225201 4.522755 6 7 8 9 10 6 O 0.000000 7 O 3.550619 0.000000 8 O 4.284516 2.272193 0.000000 9 C 4.018417 4.711336 3.486609 0.000000 10 C 3.080419 1.434172 3.595327 5.414363 0.000000 11 O 3.687964 2.869710 4.468168 5.129416 2.420079 12 C 4.838106 6.045902 4.646396 1.522225 6.701877 13 O 4.771927 4.824827 3.602845 1.223030 5.640730 14 C 3.080605 2.490465 4.283582 6.110654 1.529988 15 O 4.372314 2.851279 4.480544 6.952882 2.377423 16 H 3.334023 2.694900 2.526747 2.496807 3.368941 17 H 2.088091 3.786746 4.497415 3.536381 3.481134 18 H 2.771982 2.071839 2.062708 3.936747 2.673020 19 H 2.399680 4.163420 3.499282 2.070130 4.510499 20 H 2.671116 3.359591 5.171991 5.699532 2.181153 21 H 0.969295 4.299411 5.226947 4.717703 3.575190 22 H 4.872251 2.394569 0.971340 4.424094 3.750559 23 H 4.101738 2.002227 4.272541 6.317867 1.095178 24 H 4.054166 2.372346 3.811098 4.886793 2.411838 25 H 5.390200 6.810308 5.549226 2.142628 7.381062 26 H 5.685831 6.445609 4.721649 2.139779 7.276218 27 H 4.504556 6.184398 4.924827 2.205882 6.705714 28 H 3.363014 3.399153 5.315468 6.835829 2.133943 29 H 2.420694 2.827482 4.111886 5.567999 2.186476 30 H 4.726624 3.734592 5.156500 7.516191 3.223649 11 12 13 14 15 11 O 0.000000 12 C 6.552106 0.000000 13 O 4.976664 2.404272 0.000000 14 C 3.798234 7.187456 6.586764 0.000000 15 O 4.772659 8.022312 7.377482 1.421897 0.000000 16 H 2.810285 4.003501 2.338156 4.497605 5.331651 17 H 2.566147 4.651065 3.832312 4.270973 5.553925 18 H 4.267776 4.903288 4.537450 2.714258 3.177003 19 H 4.915560 2.574210 3.172352 4.739939 5.677002 20 H 2.024167 6.892325 5.960992 2.780723 4.073978 21 H 3.931203 5.447587 5.448681 3.477951 4.852331 22 H 4.975657 5.500326 4.543183 4.279256 4.159891 23 H 2.527518 7.671087 6.399318 2.123164 2.550018 24 H 0.973199 6.376676 4.608240 3.924393 4.686039 25 H 6.917794 1.094082 2.693251 7.946426 8.876377 26 H 7.249005 1.094620 2.737597 7.763368 8.449815 27 H 6.822017 1.094754 3.313103 6.963424 7.817573 28 H 3.978701 7.891633 7.317115 1.103579 2.095769 29 H 4.236736 6.481168 6.220455 1.095462 2.094171 30 H 5.612731 8.464517 8.051366 1.948811 0.968873 16 17 18 19 20 16 H 0.000000 17 H 2.411569 0.000000 18 H 3.058091 3.867419 0.000000 19 H 2.940068 3.027301 2.769033 0.000000 20 H 3.859264 2.530908 4.097318 4.736941 0.000000 21 H 4.052403 2.251693 3.698821 3.151185 2.559029 22 H 3.408709 5.284365 2.310831 4.276813 5.603370 23 H 4.075356 4.255649 3.644497 5.571612 2.565656 24 H 2.410366 3.030907 4.003212 4.896152 2.800302 25 H 4.516860 4.898548 5.826049 3.350115 7.312187 26 H 4.539995 5.570379 5.276459 3.329631 7.715145 27 H 4.457063 4.737977 4.754090 2.244690 6.842224 28 H 5.188831 4.494327 3.721876 5.394667 2.524192 29 H 4.374737 4.040303 2.199677 3.958510 3.108835 30 H 6.099857 6.162003 3.655951 6.056460 4.670399 21 22 23 24 25 21 H 0.000000 22 H 5.808221 0.000000 23 H 4.483828 4.294488 0.000000 24 H 4.489767 4.279217 2.475732 0.000000 25 H 5.865831 6.445137 8.320543 6.813631 0.000000 26 H 6.375065 5.489717 8.217546 6.950108 1.763266 27 H 5.064672 5.713286 7.741069 6.739486 1.783920 28 H 3.453154 5.359967 2.438115 4.329529 8.568945 29 H 2.908581 4.207168 3.055819 4.379139 7.268919 30 H 5.135566 4.802536 3.447944 5.593651 9.343745 26 27 28 29 30 26 H 0.000000 27 H 1.779718 0.000000 28 H 8.559891 7.623658 0.000000 29 H 7.070376 6.135003 1.770197 0.000000 30 H 8.888539 8.146771 2.364577 2.311660 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699465 -0.141909 -0.187121 2 6 0 -0.093137 -1.346867 0.347336 3 6 0 -0.188546 1.112997 -0.230675 4 7 0 1.907745 0.055485 0.582747 5 6 0 -1.456197 -1.489618 -0.365369 6 8 0 -0.253258 -1.146030 1.762226 7 8 0 -1.390409 0.835348 -0.955847 8 8 0 0.490565 2.109574 -0.921959 9 6 0 3.155512 0.064674 0.012325 10 6 0 -2.239861 -0.165351 -0.378022 11 8 0 -1.247629 -1.932239 -1.701036 12 6 0 4.307203 0.270713 0.986145 13 8 0 3.341693 -0.076911 -1.188130 14 6 0 -2.880111 0.243304 0.950114 15 8 0 -3.626146 1.429881 0.710826 16 1 0 1.018985 -0.344061 -1.213332 17 1 0 0.491276 -2.256229 0.158091 18 1 0 -0.450101 1.441613 0.787936 19 1 0 1.813157 0.061497 1.588241 20 1 0 -2.039387 -2.277104 0.129658 21 1 0 -0.506837 -1.993140 2.159260 22 1 0 -0.117245 2.862846 -1.003500 23 1 0 -3.054182 -0.268788 -1.103002 24 1 0 -1.022498 -1.139218 -2.218287 25 1 0 5.026725 -0.543830 0.860346 26 1 0 4.820587 1.202324 0.727820 27 1 0 3.997842 0.318435 2.035194 28 1 0 -3.532484 -0.588784 1.266224 29 1 0 -2.129500 0.383273 1.735626 30 1 0 -4.015057 1.708136 1.553463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9917172 0.3691021 0.3496597 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17407 -19.15914 -19.15332 -19.15107 -19.15006 Alpha occ. eigenvalues -- -19.09906 -14.35364 -10.28643 -10.27982 -10.25091 Alpha occ. eigenvalues -- -10.24711 -10.24476 -10.23900 -10.22516 -10.18660 Alpha occ. eigenvalues -- -1.07363 -1.04518 -1.02863 -1.02352 -1.01957 Alpha occ. eigenvalues -- -1.00031 -0.91663 -0.78519 -0.77458 -0.72779 Alpha occ. eigenvalues -- -0.69474 -0.65017 -0.63406 -0.59099 -0.57415 Alpha occ. eigenvalues -- -0.54638 -0.52773 -0.52266 -0.50939 -0.50658 Alpha occ. eigenvalues -- -0.49184 -0.46400 -0.45527 -0.45314 -0.43557 Alpha occ. eigenvalues -- -0.42974 -0.42508 -0.40417 -0.39428 -0.39270 Alpha occ. eigenvalues -- -0.37860 -0.37648 -0.36351 -0.35586 -0.34823 Alpha occ. eigenvalues -- -0.34006 -0.32129 -0.30726 -0.29594 -0.28236 Alpha occ. eigenvalues -- -0.27321 -0.25908 -0.23968 -0.23922 Alpha virt. eigenvalues -- 0.03582 0.04325 0.06111 0.07841 0.08743 Alpha virt. eigenvalues -- 0.09802 0.10592 0.12193 0.12710 0.13853 Alpha virt. eigenvalues -- 0.14690 0.14928 0.16978 0.17240 0.18372 Alpha virt. eigenvalues -- 0.18684 0.18963 0.19411 0.20887 0.21415 Alpha virt. eigenvalues -- 0.21650 0.23032 0.24611 0.25626 0.27242 Alpha virt. eigenvalues -- 0.28745 0.29835 0.30585 0.32417 0.35242 Alpha virt. eigenvalues -- 0.41871 0.50698 0.52095 0.52954 0.53701 Alpha virt. eigenvalues -- 0.54318 0.54998 0.55902 0.57919 0.58304 Alpha virt. eigenvalues -- 0.59963 0.61459 0.62412 0.63397 0.65312 Alpha virt. eigenvalues -- 0.66076 0.67526 0.69190 0.70477 0.71697 Alpha virt. eigenvalues -- 0.72196 0.72958 0.75481 0.76784 0.78065 Alpha virt. eigenvalues -- 0.80304 0.80812 0.82105 0.83519 0.83850 Alpha virt. eigenvalues -- 0.84195 0.86092 0.86209 0.87709 0.89394 Alpha virt. eigenvalues -- 0.89648 0.90551 0.91799 0.92296 0.92959 Alpha virt. eigenvalues -- 0.93773 0.95202 0.95289 0.96080 0.96893 Alpha virt. eigenvalues -- 0.98653 0.99891 1.01057 1.03768 1.04389 Alpha virt. eigenvalues -- 1.05994 1.07539 1.08926 1.12247 1.13564 Alpha virt. eigenvalues -- 1.14994 1.16925 1.17504 1.20020 1.23002 Alpha virt. eigenvalues -- 1.25585 1.28030 1.28821 1.31297 1.32168 Alpha virt. eigenvalues -- 1.33688 1.36079 1.38668 1.41497 1.43247 Alpha virt. eigenvalues -- 1.47104 1.49261 1.51303 1.52672 1.54313 Alpha virt. eigenvalues -- 1.58500 1.60008 1.63453 1.64293 1.66514 Alpha virt. eigenvalues -- 1.67736 1.70190 1.71348 1.72464 1.74156 Alpha virt. eigenvalues -- 1.74701 1.76919 1.77949 1.80532 1.81058 Alpha virt. eigenvalues -- 1.82929 1.84066 1.84920 1.85883 1.87089 Alpha virt. eigenvalues -- 1.89037 1.90977 1.93466 1.94203 1.95742 Alpha virt. eigenvalues -- 1.96302 1.98976 2.01259 2.02797 2.05291 Alpha virt. eigenvalues -- 2.05865 2.06675 2.07328 2.11173 2.13084 Alpha virt. eigenvalues -- 2.13930 2.16323 2.18535 2.20905 2.22049 Alpha virt. eigenvalues -- 2.22699 2.24303 2.24324 2.26761 2.30715 Alpha virt. eigenvalues -- 2.32599 2.37198 2.38654 2.39531 2.41988 Alpha virt. eigenvalues -- 2.44160 2.44816 2.47605 2.49710 2.50416 Alpha virt. eigenvalues -- 2.51590 2.53553 2.56440 2.61062 2.65375 Alpha virt. eigenvalues -- 2.67686 2.69378 2.71257 2.73116 2.76397 Alpha virt. eigenvalues -- 2.78207 2.81207 2.86643 2.90476 2.91679 Alpha virt. eigenvalues -- 2.93423 2.97744 3.01115 3.03540 3.08368 Alpha virt. eigenvalues -- 3.16448 3.71900 3.76952 3.86196 3.91043 Alpha virt. eigenvalues -- 3.98823 4.06541 4.14138 4.19387 4.31668 Alpha virt. eigenvalues -- 4.36632 4.40175 4.50872 4.63166 4.71209 Alpha virt. eigenvalues -- 4.73870 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.015064 2 C 0.089078 3 C 0.372260 4 N -0.607031 5 C 0.115530 6 O -0.643563 7 O -0.515145 8 O -0.607913 9 C 0.602953 10 C 0.090197 11 O -0.633325 12 C -0.535805 13 O -0.502888 14 C -0.066038 15 O -0.614022 16 H 0.196296 17 H 0.151615 18 H 0.113906 19 H 0.331560 20 H 0.122401 21 H 0.402948 22 H 0.403562 23 H 0.165418 24 H 0.408251 25 H 0.182095 26 H 0.187999 27 H 0.139516 28 H 0.117339 29 H 0.153169 30 H 0.394701 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181233 2 C 0.240692 3 C 0.486166 4 N -0.275471 5 C 0.237931 6 O -0.240615 7 O -0.515145 8 O -0.204350 9 C 0.602953 10 C 0.255615 11 O -0.225074 12 C -0.026195 13 O -0.502888 14 C 0.204470 15 O -0.219321 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3474.9354 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4174 Y= -0.5300 Z= 6.0548 Tot= 6.5411 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H15N1O6\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_acetyl_D_mannosamine_3918\\0,1\C, -0.5121893237,-0.4820833961,0.2228489855\C,0.879301667,-1.0808775277,- 0.0435807934\C,-0.5034091539,1.0361465352,-0.0224039643\N,-1.519789167 5,-1.1676876756,-0.5557976929\C,1.9889210967,-0.2730817241,0.665270063 9\O,1.0615967837,-1.0932754316,-1.4699410448\O,0.5496268032,1.64594159 23,0.7303932336\O,-1.7026329164,1.564349482,0.44137873\C,-2.6096935281 ,-1.7750689131,0.0148006625\C,1.8769006007,1.2341435269,0.3759688673\O ,1.9132797686,-0.4955442306,2.0681983338\C,-3.5521793515,-2.4592181441 ,-0.9654184756\O,-2.8217377417,-1.7707571596,1.2193008786\C,2.32309568 34,1.6805805696,-1.0177557904\O,2.2318553314,3.0990530625,-1.055206013 \H,-0.7783562454,-0.6355301603,1.2724574269\H,0.895332111,-2.105628469 1,0.348745158\H,-0.3570380331,1.2579531995,-1.0916771605\H,-1.32848866 25,-1.2961875794,-1.5391053696\H,2.9685393738,-0.6539713877,0.34814648 16\H,1.7946021176,-1.6937472952,-1.6740717277\H,-1.6428341121,2.529263 9344,0.3472244358\H,2.5151183768,1.7582456419,1.0952803797\H,1.2200612 427,0.1008831521,2.4011225421\H,-3.6926604274,-3.4986191199,-0.6540880 819\H,-4.5287925233,-1.9677451083,-0.9118013097\H,-3.2041798086,-2.438 5738055,-2.003184081\H,3.3635029198,1.3377019426,-1.1514484695\H,1.723 244988,1.2110095598,-1.8049781764\H,2.4900824808,3.3873751435,-1.94340 84761\\Version=IA64L-G03RevC.02\State=1-A\HF=-819.9352477\RMSD=8.134e- 09\RMSF=3.687e-05\Dipole=1.1724898,-0.0611151,-2.2900158\PG=C01 [X(C8H 15N1O6)]\\@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 22 minutes 2.6 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 15:55:13 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22290.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 25281. 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_acetyl_D_mannosamine_3918 --------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.5121893237,-0.4820833961,0.2228489855 C,0,0.879301667,-1.0808775277,-0.0435807934 C,0,-0.5034091539,1.0361465352,-0.0224039643 N,0,-1.5197891675,-1.1676876756,-0.5557976929 C,0,1.9889210967,-0.2730817241,0.6652700639 O,0,1.0615967837,-1.0932754316,-1.4699410448 O,0,0.5496268032,1.6459415923,0.7303932336 O,0,-1.7026329164,1.564349482,0.44137873 C,0,-2.6096935281,-1.7750689131,0.0148006625 C,0,1.8769006007,1.2341435269,0.3759688673 O,0,1.9132797686,-0.4955442306,2.0681983338 C,0,-3.5521793515,-2.4592181441,-0.9654184756 O,0,-2.8217377417,-1.7707571596,1.2193008786 C,0,2.3230956834,1.6805805696,-1.0177557904 O,0,2.2318553314,3.0990530625,-1.055206013 H,0,-0.7783562454,-0.6355301603,1.2724574269 H,0,0.895332111,-2.1056284691,0.348745158 H,0,-0.3570380331,1.2579531995,-1.0916771605 H,0,-1.3284886625,-1.2961875794,-1.5391053696 H,0,2.9685393738,-0.6539713877,0.3481464816 H,0,1.7946021176,-1.6937472952,-1.6740717277 H,0,-1.6428341121,2.5292639344,0.3472244358 H,0,2.5151183768,1.7582456419,1.0952803797 H,0,1.2200612427,0.1008831521,2.4011225421 H,0,-3.6926604274,-3.4986191199,-0.6540880819 H,0,-4.5287925233,-1.9677451083,-0.9118013097 H,0,-3.2041798086,-2.4385738055,-2.003184081 H,0,3.3635029198,1.3377019426,-1.1514484695 H,0,1.723244988,1.2110095598,-1.8049781764 H,0,2.4900824808,3.3873751435,-1.9434084761 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538111 0.000000 3 C 1.537936 2.528661 0.000000 4 N 1.446237 2.454697 2.484839 0.000000 5 C 2.548523 1.544752 2.898048 3.821305 0.000000 6 O 2.390794 1.438016 3.013145 2.739480 2.468152 7 O 2.431778 2.853640 1.430887 3.721999 2.399679 8 O 2.377562 3.728109 1.390047 2.914073 4.129631 9 C 2.472776 3.557864 3.512940 1.372001 4.881222 10 C 2.945612 2.555494 2.421524 4.263154 1.538822 11 O 3.047687 2.423084 3.543597 4.372996 1.422469 12 C 3.816095 4.731557 4.733059 2.442632 6.175932 13 O 2.826236 3.970957 3.846451 2.282485 5.068769 14 C 3.775587 3.264844 3.065151 4.805601 2.600201 15 O 4.689109 4.508282 3.578259 5.703448 3.793461 16 H 1.093649 2.162896 2.132314 2.043387 2.856198 17 H 2.152409 1.097402 3.459043 2.744220 2.157395 18 H 2.186270 2.845553 1.101802 2.742789 3.306729 19 H 2.105610 2.675311 2.901882 1.009952 4.112326 20 H 3.487222 2.168090 3.879205 4.607181 1.097860 21 H 3.222999 1.967711 3.932071 3.537296 2.743824 22 H 3.219012 4.421201 1.914240 3.807629 4.598254 23 H 3.865851 3.468937 3.298811 5.250488 2.141981 24 H 2.843487 2.736649 3.117459 4.226042 1.934988 25 H 4.470336 5.207786 5.579825 3.188146 6.665221 26 H 4.430319 5.548678 5.100794 3.133837 6.916620 27 H 4.003735 4.728446 4.826110 2.558760 6.227223 28 H 4.496810 3.639801 4.039639 5.520717 2.790083 29 H 3.460609 3.011230 2.857645 4.211404 2.894000 30 H 5.355279 5.115588 4.263746 6.225201 4.522755 6 7 8 9 10 6 O 0.000000 7 O 3.550619 0.000000 8 O 4.284516 2.272193 0.000000 9 C 4.018417 4.711336 3.486609 0.000000 10 C 3.080419 1.434172 3.595327 5.414363 0.000000 11 O 3.687964 2.869710 4.468168 5.129416 2.420079 12 C 4.838106 6.045902 4.646396 1.522225 6.701877 13 O 4.771927 4.824827 3.602845 1.223030 5.640730 14 C 3.080605 2.490465 4.283582 6.110654 1.529988 15 O 4.372314 2.851279 4.480544 6.952882 2.377423 16 H 3.334023 2.694900 2.526747 2.496807 3.368941 17 H 2.088091 3.786746 4.497415 3.536381 3.481134 18 H 2.771982 2.071839 2.062708 3.936747 2.673020 19 H 2.399680 4.163420 3.499282 2.070130 4.510499 20 H 2.671116 3.359591 5.171991 5.699532 2.181153 21 H 0.969295 4.299411 5.226947 4.717703 3.575190 22 H 4.872251 2.394569 0.971340 4.424094 3.750559 23 H 4.101738 2.002227 4.272541 6.317867 1.095178 24 H 4.054166 2.372346 3.811098 4.886793 2.411838 25 H 5.390200 6.810308 5.549226 2.142628 7.381062 26 H 5.685831 6.445609 4.721649 2.139779 7.276218 27 H 4.504556 6.184398 4.924827 2.205882 6.705714 28 H 3.363014 3.399153 5.315468 6.835829 2.133943 29 H 2.420694 2.827482 4.111886 5.567999 2.186476 30 H 4.726624 3.734592 5.156500 7.516191 3.223649 11 12 13 14 15 11 O 0.000000 12 C 6.552106 0.000000 13 O 4.976664 2.404272 0.000000 14 C 3.798234 7.187456 6.586764 0.000000 15 O 4.772659 8.022312 7.377482 1.421897 0.000000 16 H 2.810285 4.003501 2.338156 4.497605 5.331651 17 H 2.566147 4.651065 3.832312 4.270973 5.553925 18 H 4.267776 4.903288 4.537450 2.714258 3.177003 19 H 4.915560 2.574210 3.172352 4.739939 5.677002 20 H 2.024167 6.892325 5.960992 2.780723 4.073978 21 H 3.931203 5.447587 5.448681 3.477951 4.852331 22 H 4.975657 5.500326 4.543183 4.279256 4.159891 23 H 2.527518 7.671087 6.399318 2.123164 2.550018 24 H 0.973199 6.376676 4.608240 3.924393 4.686039 25 H 6.917794 1.094082 2.693251 7.946426 8.876377 26 H 7.249005 1.094620 2.737597 7.763368 8.449815 27 H 6.822017 1.094754 3.313103 6.963424 7.817573 28 H 3.978701 7.891633 7.317115 1.103579 2.095769 29 H 4.236736 6.481168 6.220455 1.095462 2.094171 30 H 5.612731 8.464517 8.051366 1.948811 0.968873 16 17 18 19 20 16 H 0.000000 17 H 2.411569 0.000000 18 H 3.058091 3.867419 0.000000 19 H 2.940068 3.027301 2.769033 0.000000 20 H 3.859264 2.530908 4.097318 4.736941 0.000000 21 H 4.052403 2.251693 3.698821 3.151185 2.559029 22 H 3.408709 5.284365 2.310831 4.276813 5.603370 23 H 4.075356 4.255649 3.644497 5.571612 2.565656 24 H 2.410366 3.030907 4.003212 4.896152 2.800302 25 H 4.516860 4.898548 5.826049 3.350115 7.312187 26 H 4.539995 5.570379 5.276459 3.329631 7.715145 27 H 4.457063 4.737977 4.754090 2.244690 6.842224 28 H 5.188831 4.494327 3.721876 5.394667 2.524192 29 H 4.374737 4.040303 2.199677 3.958510 3.108835 30 H 6.099857 6.162003 3.655951 6.056460 4.670399 21 22 23 24 25 21 H 0.000000 22 H 5.808221 0.000000 23 H 4.483828 4.294488 0.000000 24 H 4.489767 4.279217 2.475732 0.000000 25 H 5.865831 6.445137 8.320543 6.813631 0.000000 26 H 6.375065 5.489717 8.217546 6.950108 1.763266 27 H 5.064672 5.713286 7.741069 6.739486 1.783920 28 H 3.453154 5.359967 2.438115 4.329529 8.568945 29 H 2.908581 4.207168 3.055819 4.379139 7.268919 30 H 5.135566 4.802536 3.447944 5.593651 9.343745 26 27 28 29 30 26 H 0.000000 27 H 1.779718 0.000000 28 H 8.559891 7.623658 0.000000 29 H 7.070376 6.135003 1.770197 0.000000 30 H 8.888539 8.146771 2.364577 2.311660 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699465 -0.141909 -0.187121 2 6 0 -0.093137 -1.346867 0.347336 3 6 0 -0.188546 1.112997 -0.230675 4 7 0 1.907745 0.055485 0.582747 5 6 0 -1.456197 -1.489618 -0.365369 6 8 0 -0.253258 -1.146030 1.762226 7 8 0 -1.390409 0.835348 -0.955847 8 8 0 0.490565 2.109574 -0.921959 9 6 0 3.155512 0.064674 0.012325 10 6 0 -2.239861 -0.165351 -0.378022 11 8 0 -1.247629 -1.932239 -1.701036 12 6 0 4.307203 0.270713 0.986145 13 8 0 3.341693 -0.076911 -1.188130 14 6 0 -2.880111 0.243304 0.950114 15 8 0 -3.626146 1.429881 0.710826 16 1 0 1.018985 -0.344061 -1.213332 17 1 0 0.491276 -2.256229 0.158091 18 1 0 -0.450101 1.441613 0.787936 19 1 0 1.813157 0.061497 1.588241 20 1 0 -2.039387 -2.277104 0.129658 21 1 0 -0.506837 -1.993140 2.159260 22 1 0 -0.117245 2.862846 -1.003500 23 1 0 -3.054182 -0.268788 -1.103002 24 1 0 -1.022498 -1.139218 -2.218287 25 1 0 5.026725 -0.543830 0.860346 26 1 0 4.820587 1.202324 0.727820 27 1 0 3.997842 0.318435 2.035194 28 1 0 -3.532484 -0.588784 1.266224 29 1 0 -2.129500 0.383273 1.735626 30 1 0 -4.015057 1.708136 1.553463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9917172 0.3691021 0.3496597 210 basis functions, 315 primitive gaussians, 210 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.2283542733 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) SCF Done: E(RPBE+HF-PBE) = -814.637639262 A.U. after 12 cycles Convg = 0.4509D-08 -V/T = 2.0079 S**2 = 0.0000 NROrb= 210 NOA= 59 NOB= 59 NVA= 151 NVB= 151 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 = 161.9539 Anisotropy = 25.8905 XX= 161.3243 YX= -4.9781 ZX= 9.8299 XY= -5.1265 YY= 173.8017 ZY= -5.7116 XZ= 18.3586 YZ= -2.9711 ZZ= 150.7357 Eigenvalues: 140.9589 165.6885 179.2143 2 C Isotropic = 137.3030 Anisotropy = 37.2540 XX= 134.9821 YX= 4.4303 ZX= 8.6594 XY= 1.0184 YY= 117.1732 ZY= 14.5768 XZ= -8.4765 YZ= 6.0531 ZZ= 159.7538 Eigenvalues: 114.4675 135.3026 162.1390 3 C Isotropic = 122.7941 Anisotropy = 24.6769 XX= 131.5998 YX= 8.9945 ZX= 12.4308 XY= 10.8204 YY= 122.0273 ZY= -10.6772 XZ= 11.1037 YZ= -9.2484 ZZ= 114.7552 Eigenvalues: 100.2760 128.8610 139.2453 4 N Isotropic = 168.8868 Anisotropy = 116.1278 XX= 240.3948 YX= 2.0028 ZX= -6.6486 XY= -6.0961 YY= 181.0710 ZY= -14.0850 XZ= -55.0536 YZ= -11.7283 ZZ= 85.1945 Eigenvalues: 77.6373 182.7177 246.3053 5 C Isotropic = 142.9012 Anisotropy = 40.2732 XX= 136.7535 YX= -0.4076 ZX= -0.6451 XY= -0.9330 YY= 125.1558 ZY= 8.9889 XZ= -5.2049 YZ= 12.8196 ZZ= 166.7944 Eigenvalues: 122.4729 136.4808 169.7500 6 O Isotropic = 311.6018 Anisotropy = 64.8460 XX= 299.6084 YX= 9.2422 ZX= -21.7118 XY= 21.4757 YY= 326.7119 ZY= -37.3790 XZ= -5.0664 YZ= -19.2957 ZZ= 308.4851 Eigenvalues: 287.2591 292.7138 354.8324 7 O Isotropic = 292.6669 Anisotropy = 77.5241 XX= 311.6505 YX= 18.9942 ZX= 20.7485 XY= -13.4431 YY= 264.1488 ZY= -33.0880 XZ= 49.0885 YZ= -12.2660 ZZ= 302.2014 Eigenvalues: 247.5848 286.0663 344.3497 8 O Isotropic = 282.0667 Anisotropy = 71.1884 XX= 290.2748 YX= -29.5161 ZX= 38.4714 XY= -9.3658 YY= 281.9666 ZY= -15.8067 XZ= 5.7634 YZ= -43.1525 ZZ= 273.9588 Eigenvalues: 247.6849 268.9896 329.5257 9 C Isotropic = 61.2316 Anisotropy = 95.2891 XX= -18.1074 YX= -12.6832 ZX= -22.7194 XY= -9.9660 YY= 123.4374 ZY= -4.6528 XZ= -7.7994 YZ= -6.4648 ZZ= 78.3649 Eigenvalues: -21.4649 80.4021 124.7577 10 C Isotropic = 133.2371 Anisotropy = 19.5601 XX= 129.0511 YX= 2.5726 ZX= -8.1664 XY= 5.4231 YY= 143.5878 ZY= 2.2820 XZ= -14.8617 YZ= -5.9427 ZZ= 127.0723 Eigenvalues: 116.4357 136.9983 146.2771 11 O Isotropic = 301.7529 Anisotropy = 30.1703 XX= 284.6276 YX= -18.8351 ZX= 29.4287 XY= -14.5736 YY= 314.1279 ZY= 3.5950 XZ= 9.2210 YZ= 11.4535 ZZ= 306.5033 Eigenvalues: 266.3945 316.9979 321.8665 12 C Isotropic = 183.1034 Anisotropy = 39.9455 XX= 195.5921 YX= 3.2898 ZX= 17.6921 XY= 2.9927 YY= 165.0006 ZY= 4.8195 XZ= 15.6913 YZ= 2.9820 ZZ= 188.7176 Eigenvalues: 164.3647 175.2118 209.7338 13 O Isotropic = -42.9890 Anisotropy = 636.7206 XX= -188.1898 YX= -30.5444 ZX= 82.5967 XY= -35.8165 YY= 369.8996 ZY= -73.1637 XZ= 67.2158 YZ= -80.4766 ZZ= -310.6768 Eigenvalues: -350.5394 -159.9189 381.4914 14 C Isotropic = 151.4116 Anisotropy = 59.4558 XX= 148.2068 YX= -27.4747 ZX= -4.3157 XY= -26.1174 YY= 174.2116 ZY= -6.6043 XZ= -5.4102 YZ= -3.7378 ZZ= 131.8165 Eigenvalues: 124.7281 138.4579 191.0488 15 O Isotropic = 321.0905 Anisotropy = 101.9749 XX= 319.1572 YX= -24.6577 ZX= -20.7644 XY= -3.5575 YY= 286.2003 ZY= 23.1696 XZ= -44.5985 YZ= 43.3602 ZZ= 357.9139 Eigenvalues: 273.1033 301.0944 389.0737 16 H Isotropic = 27.8910 Anisotropy = 6.2754 XX= 31.0540 YX= 0.9626 ZX= -1.5131 XY= 1.1054 YY= 23.3765 ZY= 2.5984 XZ= -1.8869 YZ= 0.9663 ZZ= 29.2425 Eigenvalues: 22.6188 28.9796 32.0746 17 H Isotropic = 28.3756 Anisotropy = 6.7288 XX= 26.5181 YX= -2.8842 ZX= -0.7951 XY= -2.1843 YY= 31.4463 ZY= 0.6122 XZ= -0.6832 YZ= 1.8043 ZZ= 27.1624 Eigenvalues: 25.4173 26.8481 32.8615 18 H Isotropic = 26.7216 Anisotropy = 3.1585 XX= 26.7588 YX= 1.1917 ZX= -1.4528 XY= 0.4024 YY= 25.8726 ZY= 1.2155 XZ= -1.4761 YZ= 1.5628 ZZ= 27.5335 Eigenvalues: 24.2283 27.1093 28.8273 19 H Isotropic = 26.8703 Anisotropy = 6.2873 XX= 30.4428 YX= 2.3571 ZX= 0.6828 XY= 2.5725 YY= 19.6264 ZY= -0.2271 XZ= -0.2871 YZ= 0.3724 ZZ= 30.5418 Eigenvalues: 19.0911 30.4580 31.0619 20 H Isotropic = 29.0449 Anisotropy = 7.0976 XX= 27.6807 YX= 3.8121 ZX= -2.2070 XY= 3.2449 YY= 30.9170 ZY= 0.1344 XZ= -1.4091 YZ= -1.9625 ZZ= 28.5371 Eigenvalues: 25.0745 28.2837 33.7767 21 H Isotropic = 32.4733 Anisotropy = 20.4112 XX= 25.2947 YX= 4.0311 ZX= -1.8604 XY= 3.5766 YY= 37.6698 ZY= -8.9548 XZ= -2.3387 YZ= -9.0439 ZZ= 34.4555 Eigenvalues: 24.1775 27.1617 46.0808 22 H Isotropic = 31.3215 Anisotropy = 19.2009 XX= 29.6977 YX= -5.9937 ZX= -0.5219 XY= -5.3061 YY= 40.8981 ZY= -4.6587 XZ= 1.3738 YZ= -4.1662 ZZ= 23.3688 Eigenvalues: 22.1867 27.6557 44.1222 23 H Isotropic = 27.6968 Anisotropy = 8.8951 XX= 32.1467 YX= 1.4035 ZX= 2.6741 XY= 2.1581 YY= 24.7582 ZY= 1.8963 XZ= 2.3588 YZ= 1.2736 ZZ= 26.1854 Eigenvalues: 23.7307 25.7328 33.6268 24 H Isotropic = 30.7167 Anisotropy = 12.9238 XX= 23.4959 YX= 2.8306 ZX= -2.6033 XY= 4.1380 YY= 33.5957 ZY= -3.9455 XZ= -2.4867 YZ= -3.7007 ZZ= 35.0584 Eigenvalues: 22.2617 30.5557 39.3326 25 H Isotropic = 29.8413 Anisotropy = 10.0275 XX= 33.6689 YX= -4.6343 ZX= 0.3613 XY= -4.3433 YY= 29.1304 ZY= 0.0490 XZ= 1.7627 YZ= -0.3108 ZZ= 26.7245 Eigenvalues: 26.0377 26.9598 36.5262 26 H Isotropic = 29.6092 Anisotropy = 9.6998 XX= 31.3592 YX= 4.9723 ZX= -0.0355 XY= 4.7580 YY= 31.0567 ZY= -0.5604 XZ= 1.0149 YZ= -0.2867 ZZ= 26.4117 Eigenvalues: 25.7300 27.0218 36.0758 27 H Isotropic = 30.6128 Anisotropy = 7.5340 XX= 30.9278 YX= 0.6890 ZX= 2.0122 XY= 0.4117 YY= 25.6368 ZY= 0.9501 XZ= 0.2581 YZ= 0.6538 ZZ= 35.2738 Eigenvalues: 25.5311 30.6718 35.6354 28 H Isotropic = 28.8302 Anisotropy = 6.8037 XX= 29.5550 YX= -0.8431 ZX= -3.3792 XY= 1.4266 YY= 31.3285 ZY= -2.9238 XZ= -3.9944 YZ= -2.3249 ZZ= 25.6070 Eigenvalues: 22.8592 30.2653 33.3660 29 H Isotropic = 27.1624 Anisotropy = 7.8579 XX= 29.9113 YX= -3.5082 ZX= 1.3086 XY= -5.3917 YY= 23.6426 ZY= -0.5421 XZ= 0.9979 YZ= 1.1057 ZZ= 27.9334 Eigenvalues: 21.2418 27.8445 32.4010 30 H Isotropic = 32.9023 Anisotropy = 21.1445 XX= 30.3449 YX= -6.9580 ZX= -7.7687 XY= -7.0250 YY= 30.1912 ZY= 5.5659 XZ= -7.4479 YZ= 5.2790 ZZ= 38.1707 Eigenvalues: 23.0322 28.6760 46.9986 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13381 -19.13062 -19.11169 -19.10842 -19.10596 Alpha occ. eigenvalues -- -19.06774 -14.33745 -10.27495 -10.26861 -10.23954 Alpha occ. eigenvalues -- -10.23570 -10.23478 -10.22617 -10.21526 -10.17577 Alpha occ. eigenvalues -- -1.10810 -1.07132 -1.06444 -1.05444 -1.04840 Alpha occ. eigenvalues -- -1.02880 -0.94522 -0.81152 -0.80094 -0.75193 Alpha occ. eigenvalues -- -0.71532 -0.66969 -0.65392 -0.60554 -0.58935 Alpha occ. eigenvalues -- -0.56054 -0.53928 -0.53513 -0.52189 -0.51953 Alpha occ. eigenvalues -- -0.50542 -0.47878 -0.46890 -0.46535 -0.44985 Alpha occ. eigenvalues -- -0.44130 -0.43263 -0.41236 -0.40206 -0.39966 Alpha occ. eigenvalues -- -0.38184 -0.37363 -0.35904 -0.35717 -0.34698 Alpha occ. eigenvalues -- -0.33638 -0.31914 -0.30576 -0.29361 -0.27967 Alpha occ. eigenvalues -- -0.26727 -0.25698 -0.24403 -0.23938 Alpha virt. eigenvalues -- 0.05209 0.07999 0.09836 0.11268 0.12825 Alpha virt. eigenvalues -- 0.13674 0.14047 0.15063 0.16098 0.17078 Alpha virt. eigenvalues -- 0.17515 0.18545 0.20224 0.20502 0.21413 Alpha virt. eigenvalues -- 0.21844 0.22352 0.22824 0.24132 0.24225 Alpha virt. eigenvalues -- 0.24989 0.25963 0.27625 0.28400 0.30267 Alpha virt. eigenvalues -- 0.32261 0.33873 0.34472 0.36713 0.41603 Alpha virt. eigenvalues -- 0.47037 0.67130 0.68931 0.70933 0.71472 Alpha virt. eigenvalues -- 0.72123 0.73074 0.74095 0.75177 0.76402 Alpha virt. eigenvalues -- 0.77221 0.77961 0.79225 0.81176 0.82272 Alpha virt. eigenvalues -- 0.84559 0.86107 0.87704 0.88424 0.89026 Alpha virt. eigenvalues -- 0.91015 0.91934 0.95021 0.97361 0.99227 Alpha virt. eigenvalues -- 1.01408 1.01633 1.04323 1.05731 1.06220 Alpha virt. eigenvalues -- 1.07589 1.07778 1.09284 1.11526 1.13970 Alpha virt. eigenvalues -- 1.15063 1.16067 1.21347 1.23676 1.28151 Alpha virt. eigenvalues -- 1.30345 1.34105 1.44064 1.52431 1.55237 Alpha virt. eigenvalues -- 1.55649 1.57968 1.58390 1.60629 1.61222 Alpha virt. eigenvalues -- 1.61802 1.62585 1.63600 1.66983 1.68223 Alpha virt. eigenvalues -- 1.69054 1.70874 1.72422 1.74968 1.77188 Alpha virt. eigenvalues -- 1.78871 1.81705 1.85745 1.87975 1.91987 Alpha virt. eigenvalues -- 1.99333 1.99744 2.02564 2.04035 2.04416 Alpha virt. eigenvalues -- 2.05415 2.07739 2.09240 2.09792 2.10634 Alpha virt. eigenvalues -- 2.12766 2.13885 2.14559 2.17022 2.19191 Alpha virt. eigenvalues -- 2.21536 2.24923 2.27188 2.29111 2.32303 Alpha virt. eigenvalues -- 2.33395 2.34983 2.36260 2.37943 2.41431 Alpha virt. eigenvalues -- 2.44055 2.45431 2.47536 2.51112 2.51889 Alpha virt. eigenvalues -- 2.54379 2.56534 2.58469 2.60786 2.63739 Alpha virt. eigenvalues -- 2.65595 2.66223 2.66460 2.68644 2.70719 Alpha virt. eigenvalues -- 2.73375 2.76656 2.77804 2.80581 2.81798 Alpha virt. eigenvalues -- 2.83290 2.84950 2.89538 2.95583 3.02810 Alpha virt. eigenvalues -- 3.17210 3.34821 3.37694 3.39222 3.44601 Alpha virt. eigenvalues -- 3.56067 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.055669 2 C 0.048936 3 C 0.404877 4 N -0.631939 5 C 0.058210 6 O -0.478237 7 O -0.531745 8 O -0.480750 9 C 0.627336 10 C 0.004914 11 O -0.473759 12 C -0.470248 13 O -0.514955 14 C -0.032956 15 O -0.479339 16 H 0.224596 17 H 0.186301 18 H 0.136930 19 H 0.245782 20 H 0.159796 21 H 0.264868 22 H 0.267377 23 H 0.214293 24 H 0.265717 25 H 0.188317 26 H 0.195578 27 H 0.131735 28 H 0.122199 29 H 0.146829 30 H 0.255006 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168926 2 C 0.235237 3 C 0.541807 4 N -0.386157 5 C 0.218006 6 O -0.213369 7 O -0.531745 8 O -0.213373 9 C 0.627336 10 C 0.219208 11 O -0.208042 12 C 0.045381 13 O -0.514955 14 C 0.236072 15 O -0.224333 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3473.7101 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2965 Y= -0.6348 Z= 6.1396 Tot= 6.5858 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H15N1O6\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_acetyl_D_mannosami ne_3918\\0,1\C,0,-0.5121893237,-0.4820833961,0.2228489855\C,0,0.879301 667,-1.0808775277,-0.0435807934\C,0,-0.5034091539,1.0361465352,-0.0224 039643\N,0,-1.5197891675,-1.1676876756,-0.5557976929\C,0,1.9889210967, -0.2730817241,0.6652700639\O,0,1.0615967837,-1.0932754316,-1.469941044 8\O,0,0.5496268032,1.6459415923,0.7303932336\O,0,-1.7026329164,1.56434 9482,0.44137873\C,0,-2.6096935281,-1.7750689131,0.0148006625\C,0,1.876 9006007,1.2341435269,0.3759688673\O,0,1.9132797686,-0.4955442306,2.068 1983338\C,0,-3.5521793515,-2.4592181441,-0.9654184756\O,0,-2.821737741 7,-1.7707571596,1.2193008786\C,0,2.3230956834,1.6805805696,-1.01775579 04\O,0,2.2318553314,3.0990530625,-1.055206013\H,0,-0.7783562454,-0.635 5301603,1.2724574269\H,0,0.895332111,-2.1056284691,0.348745158\H,0,-0. 3570380331,1.2579531995,-1.0916771605\H,0,-1.3284886625,-1.2961875794, -1.5391053696\H,0,2.9685393738,-0.6539713877,0.3481464816\H,0,1.794602 1176,-1.6937472952,-1.6740717277\H,0,-1.6428341121,2.5292639344,0.3472 244358\H,0,2.5151183768,1.7582456419,1.0952803797\H,0,1.2200612427,0.1 008831521,2.4011225421\H,0,-3.6926604274,-3.4986191199,-0.6540880819\H ,0,-4.5287925233,-1.9677451083,-0.9118013097\H,0,-3.2041798086,-2.4385 738055,-2.003184081\H,0,3.3635029198,1.3377019426,-1.1514484695\H,0,1. 723244988,1.2110095598,-1.8049781764\H,0,2.4900824808,3.3873751435,-1. 9434084761\\Version=IA64L-G03RevC.02\State=1-A\HF=-814.6376393\RMSD=4. 509e-09\Dipole=1.1609523,-0.1276079,-2.3128746\PG=C01 [X(C8H15N1O6)]\\ @ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 15:56:10 2006.