Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6756.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6757. 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 23-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) --------------------------------- ----------------- Pantothenate_4121 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.0227 -1.8044 2.4685 O -0.4313 -3.9939 -1.2081 O -0.6621 4.6875 -2.1262 O 1.0186 4.7851 -0.9161 O 1.6549 0.255 1.7514 N -0.1574 1.3576 1.2376 C 0.142 -1.8483 -0.0279 C -0.2104 -1.0405 1.2827 C -0.6729 -3.1882 -0.0551 C 0.3677 2.5352 0.6946 C -0.5152 3.0531 -0.4708 C -0.2501 -1.0173 -1.2947 C 1.6662 -2.1934 -0.1081 C -0.0295 4.217 -1.1888 C 0.4708 0.241 1.4409 H -0.2643 -1.235 3.2141 H -0.9639 -4.8062 -1.0784 H -1.4244 4.3307 -2.3844 H -1.0734 1.3638 1.429 H -1.2925 -0.8674 1.2849 H -1.7476 -2.9924 -0.0258 H -0.4328 -3.8083 0.8112 H 0.4076 3.2844 1.4881 H 1.3869 2.3937 0.3186 H -1.5066 3.2898 -0.0741 H -0.641 2.2498 -1.2018 H 2.0002 -2.7193 0.7887 H -1.3128 -0.7633 -1.2925 H -0.0437 -1.5581 -2.2207 H 0.3109 -0.0833 -1.3514 H 1.9006 -2.8248 -0.9673 H 2.2829 -1.2999 -0.2183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.4297 estimate D2E/DX2 ! ! R2 R(1,16) 0.9811 estimate D2E/DX2 ! ! R3 R(2,9) 1.4272 estimate D2E/DX2 ! ! R4 R(2,17) 0.98 estimate D2E/DX2 ! ! R5 R(3,14) 1.2249 estimate D2E/DX2 ! ! R6 R(3,18) 0.8804 estimate D2E/DX2 ! ! R7 R(4,14) 1.223 estimate D2E/DX2 ! ! R8 R(5,15) 1.2242 estimate D2E/DX2 ! ! R9 R(6,10) 1.399 estimate D2E/DX2 ! ! R10 R(6,15) 1.2972 estimate D2E/DX2 ! ! R11 R(6,19) 0.9358 estimate D2E/DX2 ! ! R12 R(7,8) 1.5794 estimate D2E/DX2 ! ! R13 R(7,9) 1.5685 estimate D2E/DX2 ! ! R14 R(7,12) 1.565 estimate D2E/DX2 ! ! R15 R(7,13) 1.5648 estimate D2E/DX2 ! ! R16 R(8,15) 1.4599 estimate D2E/DX2 ! ! R17 R(8,20) 1.0959 estimate D2E/DX2 ! ! R18 R(9,21) 1.0928 estimate D2E/DX2 ! ! R19 R(9,22) 1.0921 estimate D2E/DX2 ! ! R20 R(10,11) 1.5511 estimate D2E/DX2 ! ! R21 R(10,23) 1.092 estimate D2E/DX2 ! ! R22 R(10,24) 1.0955 estimate D2E/DX2 ! ! R23 R(11,14) 1.4512 estimate D2E/DX2 ! ! R24 R(11,25) 1.0937 estimate D2E/DX2 ! ! R25 R(11,26) 1.0934 estimate D2E/DX2 ! ! R26 R(12,28) 1.0926 estimate D2E/DX2 ! ! R27 R(12,29) 1.092 estimate D2E/DX2 ! ! R28 R(12,30) 1.091 estimate D2E/DX2 ! ! R29 R(13,27) 1.092 estimate D2E/DX2 ! ! R30 R(13,31) 1.0917 estimate D2E/DX2 ! ! R31 R(13,32) 1.0912 estimate D2E/DX2 ! ! A1 A(8,1,16) 105.8153 estimate D2E/DX2 ! ! A2 A(9,2,17) 105.6058 estimate D2E/DX2 ! ! A3 A(14,3,18) 121.0624 estimate D2E/DX2 ! ! A4 A(10,6,15) 127.1276 estimate D2E/DX2 ! ! A5 A(10,6,19) 116.1799 estimate D2E/DX2 ! ! A6 A(15,6,19) 116.5943 estimate D2E/DX2 ! ! A7 A(8,7,9) 109.5967 estimate D2E/DX2 ! ! A8 A(8,7,12) 110.1348 estimate D2E/DX2 ! ! A9 A(8,7,13) 111.8797 estimate D2E/DX2 ! ! A10 A(9,7,12) 108.0236 estimate D2E/DX2 ! ! A11 A(9,7,13) 108.4678 estimate D2E/DX2 ! ! A12 A(12,7,13) 108.6425 estimate D2E/DX2 ! ! A13 A(1,8,7) 112.2472 estimate D2E/DX2 ! ! A14 A(1,8,15) 107.6418 estimate D2E/DX2 ! ! A15 A(1,8,20) 104.1068 estimate D2E/DX2 ! ! A16 A(7,8,15) 115.7713 estimate D2E/DX2 ! ! A17 A(7,8,20) 107.6248 estimate D2E/DX2 ! ! A18 A(15,8,20) 108.7764 estimate D2E/DX2 ! ! A19 A(2,9,7) 114.0991 estimate D2E/DX2 ! ! A20 A(2,9,21) 106.8155 estimate D2E/DX2 ! ! A21 A(2,9,22) 106.4442 estimate D2E/DX2 ! ! A22 A(7,9,21) 110.9419 estimate D2E/DX2 ! ! A23 A(7,9,22) 110.9211 estimate D2E/DX2 ! ! A24 A(21,9,22) 107.2587 estimate D2E/DX2 ! ! A25 A(6,10,11) 111.0398 estimate D2E/DX2 ! ! A26 A(6,10,23) 108.0088 estimate D2E/DX2 ! ! A27 A(6,10,24) 111.9422 estimate D2E/DX2 ! ! A28 A(11,10,23) 109.735 estimate D2E/DX2 ! ! A29 A(11,10,24) 108.3494 estimate D2E/DX2 ! ! A30 A(23,10,24) 107.6987 estimate D2E/DX2 ! ! A31 A(10,11,14) 116.68 estimate D2E/DX2 ! ! A32 A(10,11,25) 108.4029 estimate D2E/DX2 ! ! A33 A(10,11,26) 108.8145 estimate D2E/DX2 ! ! A34 A(14,11,25) 108.0137 estimate D2E/DX2 ! ! A35 A(14,11,26) 107.2752 estimate D2E/DX2 ! ! A36 A(25,11,26) 107.2893 estimate D2E/DX2 ! ! A37 A(7,12,28) 111.4381 estimate D2E/DX2 ! ! A38 A(7,12,29) 112.0913 estimate D2E/DX2 ! ! A39 A(7,12,30) 111.5815 estimate D2E/DX2 ! ! A40 A(28,12,29) 107.497 estimate D2E/DX2 ! ! A41 A(28,12,30) 107.5303 estimate D2E/DX2 ! ! A42 A(29,12,30) 106.4214 estimate D2E/DX2 ! ! A43 A(7,13,27) 111.2261 estimate D2E/DX2 ! ! A44 A(7,13,31) 112.149 estimate D2E/DX2 ! ! A45 A(7,13,32) 112.0283 estimate D2E/DX2 ! ! A46 A(27,13,31) 107.5864 estimate D2E/DX2 ! ! A47 A(27,13,32) 107.7231 estimate D2E/DX2 ! ! A48 A(31,13,32) 105.8272 estimate D2E/DX2 ! ! A49 A(3,14,4) 115.7751 estimate D2E/DX2 ! ! A50 A(3,14,11) 120.9212 estimate D2E/DX2 ! ! A51 A(4,14,11) 123.3027 estimate D2E/DX2 ! ! A52 A(5,15,6) 119.888 estimate D2E/DX2 ! ! A53 A(5,15,8) 119.2645 estimate D2E/DX2 ! ! A54 A(6,15,8) 120.8396 estimate D2E/DX2 ! ! D1 D(16,1,8,7) -177.384 estimate D2E/DX2 ! ! D2 D(16,1,8,15) 54.079 estimate D2E/DX2 ! ! D3 D(16,1,8,20) -61.2734 estimate D2E/DX2 ! ! D4 D(17,2,9,7) 177.4872 estimate D2E/DX2 ! ! D5 D(17,2,9,21) -59.5415 estimate D2E/DX2 ! ! D6 D(17,2,9,22) 54.8115 estimate D2E/DX2 ! ! D7 D(18,3,14,4) 179.6982 estimate D2E/DX2 ! ! D8 D(18,3,14,11) 0.0278 estimate D2E/DX2 ! ! D9 D(15,6,10,11) 128.5857 estimate D2E/DX2 ! ! D10 D(15,6,10,23) -111.0512 estimate D2E/DX2 ! ! D11 D(15,6,10,24) 7.3472 estimate D2E/DX2 ! ! D12 D(19,6,10,11) -47.6633 estimate D2E/DX2 ! ! D13 D(19,6,10,23) 72.6997 estimate D2E/DX2 ! ! D14 D(19,6,10,24) -168.9018 estimate D2E/DX2 ! ! D15 D(10,6,15,5) 33.7154 estimate D2E/DX2 ! ! D16 D(10,6,15,8) -145.2563 estimate D2E/DX2 ! ! D17 D(19,6,15,5) -150.0491 estimate D2E/DX2 ! ! D18 D(19,6,15,8) 30.9792 estimate D2E/DX2 ! ! D19 D(9,7,8,1) 56.2572 estimate D2E/DX2 ! ! D20 D(9,7,8,15) -179.611 estimate D2E/DX2 ! ! D21 D(9,7,8,20) -57.7127 estimate D2E/DX2 ! ! D22 D(12,7,8,1) 174.9649 estimate D2E/DX2 ! ! D23 D(12,7,8,15) -60.9033 estimate D2E/DX2 ! ! D24 D(12,7,8,20) 60.995 estimate D2E/DX2 ! ! D25 D(13,7,8,1) -64.0955 estimate D2E/DX2 ! ! D26 D(13,7,8,15) 60.0362 estimate D2E/DX2 ! ! D27 D(13,7,8,20) -178.0654 estimate D2E/DX2 ! ! D28 D(8,7,9,2) 179.6939 estimate D2E/DX2 ! ! D29 D(8,7,9,21) 58.9961 estimate D2E/DX2 ! ! D30 D(8,7,9,22) -60.1076 estimate D2E/DX2 ! ! D31 D(12,7,9,2) 59.688 estimate D2E/DX2 ! ! D32 D(12,7,9,21) -61.0098 estimate D2E/DX2 ! ! D33 D(12,7,9,22) 179.8864 estimate D2E/DX2 ! ! D34 D(13,7,9,2) -57.8977 estimate D2E/DX2 ! ! D35 D(13,7,9,21) -178.5955 estimate D2E/DX2 ! ! D36 D(13,7,9,22) 62.3007 estimate D2E/DX2 ! ! D37 D(8,7,12,28) -57.9777 estimate D2E/DX2 ! ! D38 D(8,7,12,29) -178.5064 estimate D2E/DX2 ! ! D39 D(8,7,12,30) 62.2418 estimate D2E/DX2 ! ! D40 D(9,7,12,28) 61.6893 estimate D2E/DX2 ! ! D41 D(9,7,12,29) -58.8395 estimate D2E/DX2 ! ! D42 D(9,7,12,30) -178.0912 estimate D2E/DX2 ! ! D43 D(13,7,12,28) 179.1625 estimate D2E/DX2 ! ! D44 D(13,7,12,29) 58.6338 estimate D2E/DX2 ! ! D45 D(13,7,12,30) -60.618 estimate D2E/DX2 ! ! D46 D(8,7,13,27) 54.5372 estimate D2E/DX2 ! ! D47 D(8,7,13,31) 175.0718 estimate D2E/DX2 ! ! D48 D(8,7,13,32) -66.0891 estimate D2E/DX2 ! ! D49 D(9,7,13,27) -66.4719 estimate D2E/DX2 ! ! D50 D(9,7,13,31) 54.0627 estimate D2E/DX2 ! ! D51 D(9,7,13,32) 172.9018 estimate D2E/DX2 ! ! D52 D(12,7,13,27) 176.3382 estimate D2E/DX2 ! ! D53 D(12,7,13,31) -63.1272 estimate D2E/DX2 ! ! D54 D(12,7,13,32) 55.7119 estimate D2E/DX2 ! ! D55 D(1,8,15,5) 52.1503 estimate D2E/DX2 ! ! D56 D(1,8,15,6) -128.8717 estimate D2E/DX2 ! ! D57 D(7,8,15,5) -74.3417 estimate D2E/DX2 ! ! D58 D(7,8,15,6) 104.6364 estimate D2E/DX2 ! ! D59 D(20,8,15,5) 164.3757 estimate D2E/DX2 ! ! D60 D(20,8,15,6) -16.6463 estimate D2E/DX2 ! ! D61 D(6,10,11,14) -175.5998 estimate D2E/DX2 ! ! D62 D(6,10,11,25) 62.2636 estimate D2E/DX2 ! ! D63 D(6,10,11,26) -54.112 estimate D2E/DX2 ! ! D64 D(23,10,11,14) 65.0655 estimate D2E/DX2 ! ! D65 D(23,10,11,25) -57.071 estimate D2E/DX2 ! ! D66 D(23,10,11,26) -173.4467 estimate D2E/DX2 ! ! D67 D(24,10,11,14) -52.2744 estimate D2E/DX2 ! ! D68 D(24,10,11,25) -174.411 estimate D2E/DX2 ! ! D69 D(24,10,11,26) 69.2134 estimate D2E/DX2 ! ! D70 D(10,11,14,3) 179.6837 estimate D2E/DX2 ! ! D71 D(10,11,14,4) 0.0388 estimate D2E/DX2 ! ! D72 D(25,11,14,3) -57.9767 estimate D2E/DX2 ! ! D73 D(25,11,14,4) 122.3784 estimate D2E/DX2 ! ! D74 D(26,11,14,3) 57.3899 estimate D2E/DX2 ! ! D75 D(26,11,14,4) -122.255 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 170 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.303186 0.000000 3 O 7.982793 8.732862 0.000000 4 O 7.474546 8.902714 2.073311 0.000000 5 O 2.723864 5.582475 6.328612 5.295492 0.000000 6 N 3.397910 5.890248 4.760053 4.215348 2.182693 7 C 2.499635 2.514984 6.911304 6.749765 3.143031 8 C 1.429685 3.869813 6.680914 6.346871 2.318910 9 C 2.960966 1.427211 8.143477 8.196097 4.531856 10 C 4.700838 6.847468 3.694563 2.842547 2.823654 11 C 5.702993 7.085962 2.330921 2.355984 4.180535 12 C 3.854299 2.983367 5.779782 5.951536 3.811364 13 C 3.080792 2.975115 7.539263 7.054907 3.074497 14 C 7.045270 8.220748 1.224856 1.222954 5.213389 15 C 2.332470 5.075959 5.811973 5.148240 1.224214 16 H 0.981073 5.214909 7.984551 7.412556 2.836004 17 H 4.750230 0.979957 9.556114 9.795391 6.362517 18 H 7.955136 8.465748 0.880383 2.886284 6.572538 19 H 3.509913 6.005959 4.884219 4.645563 2.962600 20 H 2.002156 4.090442 6.549040 6.491251 3.188192 21 H 3.281286 2.033096 8.035599 8.302650 5.028027 22 H 2.640026 2.027812 8.992192 8.884630 4.663998 23 H 5.196654 7.806849 4.021954 2.899241 3.286693 24 H 4.909904 6.814550 3.928991 2.716417 2.588200 25 H 5.895290 7.449464 2.622567 3.053117 4.747372 26 H 5.508914 6.247224 2.607171 3.043623 4.239313 27 H 2.751232 3.394703 8.393162 7.757957 3.145232 28 H 4.124630 3.349767 5.552449 6.030078 4.371442 29 H 4.696133 2.666217 6.276852 6.562518 4.685099 30 H 4.199629 3.982987 4.930271 4.938790 3.398257 31 H 4.046288 2.619644 8.021542 7.661013 4.115442 32 H 3.547100 3.950218 6.939889 6.254007 2.586854 6 7 8 9 10 6 N 0.000000 7 C 3.459613 0.000000 8 C 2.399110 1.579367 0.000000 9 C 4.754063 1.568481 2.572203 0.000000 10 C 1.399043 4.448373 3.669563 5.865339 0.000000 11 C 2.433387 4.965057 4.463768 6.257116 1.551093 12 C 3.472936 1.564955 2.577810 2.535385 4.118161 13 C 4.212603 1.564836 2.604828 2.542405 4.968912 14 C 3.752325 6.177780 5.812258 7.519058 2.556055 15 C 1.297213 2.575006 1.459898 3.912222 2.414735 16 H 3.261833 3.324422 1.941917 3.830093 4.578396 17 H 6.633757 3.328023 4.508110 1.936427 7.668953 18 H 4.854225 6.796083 6.615981 7.907228 3.989447 19 H 0.935804 3.730595 2.558678 4.804545 1.997070 20 H 2.498262 2.177935 1.095860 2.750567 3.831763 21 H 4.800772 2.208972 2.808037 1.092784 5.962200 22 H 5.190779 2.208186 2.816468 1.092084 6.394872 23 H 2.023495 5.358489 4.373657 6.741179 1.092032 24 H 2.074350 4.434456 3.908271 5.961546 1.095521 25 H 2.697090 5.396303 4.719379 6.531455 2.161787 26 H 2.642075 4.334230 4.145387 5.557678 2.166855 27 H 4.634421 2.208706 2.819425 2.842064 5.503061 28 H 3.497795 2.211986 2.814921 2.796564 4.201517 29 H 4.524829 2.219701 3.545351 2.782614 5.042155 30 H 2.999736 2.212556 2.850696 3.505519 3.323535 31 H 5.156493 2.220067 3.564063 2.754464 5.817327 32 H 3.890632 2.218208 2.921786 3.511277 4.382849 11 12 13 14 15 11 C 0.000000 12 C 4.161399 0.000000 13 C 5.693489 2.542329 0.000000 14 C 1.451238 5.240017 6.718373 0.000000 15 C 3.540438 3.096211 3.123249 4.793141 0.000000 16 H 5.659438 4.514075 3.960098 7.011773 2.421402 17 H 7.895512 3.861614 3.832184 9.072124 5.820607 18 H 2.474019 5.582789 7.569493 1.840688 5.911882 19 H 2.602799 3.710256 4.745709 4.010406 1.909287 20 H 4.365432 2.786289 3.528829 5.793573 2.088567 21 H 6.185863 2.784535 3.507022 7.501992 4.186572 22 H 6.980625 3.501125 2.803358 8.280585 4.196409 23 H 2.177693 5.165382 5.842792 2.868204 3.044422 24 H 2.162393 4.113080 4.615362 2.757330 2.594786 25 H 1.093742 4.649706 6.335085 2.069802 3.937070 26 H 1.093379 3.291713 5.124586 2.060092 3.500748 27 H 6.421385 3.507308 1.091960 7.492826 3.395262 28 H 3.984503 1.092635 3.510332 5.144026 3.414868 29 H 4.954556 1.092036 2.791136 5.866583 4.112029 30 H 3.360789 1.091005 2.799135 4.316815 2.815613 31 H 6.374348 2.828384 1.091711 7.304882 4.152455 32 H 5.180900 2.766693 1.091240 6.060136 2.900177 16 17 18 19 20 16 H 0.000000 17 H 5.627474 0.000000 18 H 7.979101 9.241247 0.000000 19 H 3.254994 6.660927 4.844349 0.000000 20 H 2.216785 4.605140 6.364071 2.246558 0.000000 21 H 3.973108 2.238755 7.700341 4.641925 2.537849 22 H 3.524797 2.201922 8.799912 5.248110 3.100382 23 H 4.884209 8.598008 4.409901 2.426017 4.490999 24 H 4.927255 7.701716 4.354490 2.889076 4.329861 25 H 5.729693 8.176085 2.535294 2.481219 4.378930 26 H 5.637899 7.064462 2.518413 2.809462 4.040429 27 H 3.635061 4.077634 8.455705 5.150603 3.810200 28 H 4.650946 4.063571 5.210906 3.462431 2.579581 29 H 5.448863 3.563954 6.050710 4.787284 3.784944 30 H 4.743528 4.899533 4.854045 3.426516 3.183674 31 H 4.969745 3.484774 8.016544 5.668448 4.370321 32 H 4.274788 4.855473 7.080941 4.590604 3.902583 21 22 23 24 25 21 H 0.000000 22 H 1.759250 0.000000 23 H 6.806982 7.174319 0.000000 24 H 6.241296 6.482188 1.766382 0.000000 25 H 6.287006 7.233245 2.470761 3.054431 0.000000 26 H 5.485271 6.387182 3.066842 2.538642 1.761412 27 H 3.844997 2.665692 6.250596 5.171064 7.010803 28 H 2.600474 3.804205 5.203402 4.455409 4.236706 29 H 3.126992 3.795684 6.116263 4.910334 5.500009 30 H 3.802302 4.370990 4.406077 3.175249 4.038887 31 H 3.771455 3.094364 6.751323 5.399090 7.056568 32 H 4.375676 3.837573 5.238736 3.838458 5.953692 26 27 28 29 30 26 H 0.000000 27 H 5.969086 0.000000 28 H 3.088416 4.374163 0.000000 29 H 3.986857 3.818691 1.761782 0.000000 30 H 2.524252 3.792395 1.761326 1.748273 0.000000 31 H 5.680342 1.761984 3.831642 2.637393 3.192256 32 H 4.702854 1.763141 3.790897 3.080477 2.579305 31 32 31 H 0.000000 32 H 1.741400 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.500686 -1.889966 -0.706802 2 8 0 4.059360 2.050949 0.039616 3 8 0 -4.656139 1.623608 -0.307274 4 8 0 -4.549793 -0.031007 0.937539 5 8 0 0.356856 -2.022513 0.968268 6 7 0 -0.820348 -1.172699 -0.661504 7 6 0 2.136916 0.432682 0.142405 8 6 0 1.552783 -0.823562 -0.615909 9 6 0 3.451915 0.910534 -0.566517 10 6 0 -2.069173 -1.001929 -0.054384 11 6 0 -2.773031 0.276971 -0.578682 12 6 0 1.109107 1.612122 0.102215 13 6 0 2.468952 0.109238 1.637011 14 6 0 -4.037022 0.626423 0.042849 15 6 0 0.316374 -1.375901 -0.070459 16 1 0 2.059740 -2.596141 -1.225828 17 1 0 4.880306 2.214420 -0.469933 18 1 0 -4.348595 2.149309 -0.942986 19 1 0 -0.798023 -1.081659 -1.592601 20 1 0 1.379059 -0.531110 -1.657639 21 1 0 3.260241 1.171705 -1.610177 22 1 0 4.205822 0.120432 -0.563438 23 1 0 -2.678692 -1.878569 -0.283563 24 1 0 -1.987827 -0.928574 1.035648 25 1 0 -2.944837 0.160935 -1.652596 26 1 0 -2.100200 1.128759 -0.447409 27 1 0 3.135188 -0.752267 1.716486 28 1 0 0.855628 1.886127 -0.924684 29 1 0 1.492148 2.507681 0.595971 30 1 0 0.180095 1.352379 0.611884 31 1 0 2.952366 0.947759 2.142013 32 1 0 1.571335 -0.110325 2.217425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0104019 0.2587156 0.2280647 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1075.2469137348 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -783.978323228 A.U. after 15 cycles Convg = 0.8246D-08 -V/T = 2.0075 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21287 -19.14989 -19.14159 -19.11415 -19.10413 Alpha occ. eigenvalues -- -14.36106 -10.31768 -10.27461 -10.24758 -10.23577 Alpha occ. eigenvalues -- -10.22792 -10.22190 -10.21657 -10.18129 -10.15691 Alpha occ. eigenvalues -- -1.17679 -1.05391 -1.01647 -1.01226 -1.01154 Alpha occ. eigenvalues -- -0.95406 -0.81395 -0.80367 -0.73242 -0.70318 Alpha occ. eigenvalues -- -0.68320 -0.67129 -0.66679 -0.61974 -0.56190 Alpha occ. eigenvalues -- -0.53850 -0.52890 -0.51602 -0.50808 -0.50054 Alpha occ. eigenvalues -- -0.49553 -0.46958 -0.45330 -0.44795 -0.44384 Alpha occ. eigenvalues -- -0.42740 -0.41859 -0.40196 -0.38597 -0.38225 Alpha occ. eigenvalues -- -0.38112 -0.37854 -0.37227 -0.35830 -0.35202 Alpha occ. eigenvalues -- -0.33126 -0.32346 -0.31167 -0.30931 -0.27634 Alpha occ. eigenvalues -- -0.26255 -0.26059 -0.25706 -0.23940 Alpha virt. eigenvalues -- 0.00137 0.01466 0.04671 0.05399 0.06884 Alpha virt. eigenvalues -- 0.08268 0.10038 0.11087 0.13141 0.13720 Alpha virt. eigenvalues -- 0.15049 0.16051 0.16303 0.16599 0.17023 Alpha virt. eigenvalues -- 0.17564 0.18954 0.19365 0.20429 0.21519 Alpha virt. eigenvalues -- 0.21969 0.22680 0.23160 0.23706 0.24906 Alpha virt. eigenvalues -- 0.25487 0.27578 0.28643 0.32280 0.34645 Alpha virt. eigenvalues -- 0.36578 0.42425 0.48005 0.49352 0.50411 Alpha virt. eigenvalues -- 0.51640 0.51824 0.52245 0.54163 0.55735 Alpha virt. eigenvalues -- 0.57004 0.57893 0.58675 0.59747 0.61070 Alpha virt. eigenvalues -- 0.62502 0.64452 0.64675 0.65805 0.67304 Alpha virt. eigenvalues -- 0.67922 0.70300 0.71044 0.73241 0.74254 Alpha virt. eigenvalues -- 0.75545 0.77498 0.78478 0.79863 0.80716 Alpha virt. eigenvalues -- 0.81532 0.82839 0.83068 0.84710 0.85298 Alpha virt. eigenvalues -- 0.86904 0.87520 0.88272 0.89227 0.90311 Alpha virt. eigenvalues -- 0.91822 0.92022 0.92129 0.92844 0.93320 Alpha virt. eigenvalues -- 0.94176 0.94830 0.95405 0.96162 0.96688 Alpha virt. eigenvalues -- 0.97944 0.99147 0.99527 1.01330 1.01787 Alpha virt. eigenvalues -- 1.03053 1.03866 1.05289 1.09116 1.11474 Alpha virt. eigenvalues -- 1.12150 1.13701 1.15499 1.17669 1.20235 Alpha virt. eigenvalues -- 1.24380 1.25181 1.27288 1.29631 1.32910 Alpha virt. eigenvalues -- 1.35802 1.38106 1.39539 1.41539 1.46578 Alpha virt. eigenvalues -- 1.49102 1.51641 1.53032 1.54251 1.55257 Alpha virt. eigenvalues -- 1.56954 1.60733 1.62125 1.64490 1.65275 Alpha virt. eigenvalues -- 1.67174 1.68482 1.70949 1.72181 1.74440 Alpha virt. eigenvalues -- 1.75789 1.77104 1.78965 1.80133 1.82371 Alpha virt. eigenvalues -- 1.83408 1.84715 1.85720 1.86407 1.88341 Alpha virt. eigenvalues -- 1.89005 1.90616 1.91068 1.93867 1.95326 Alpha virt. eigenvalues -- 1.95841 1.98416 2.01075 2.02396 2.04117 Alpha virt. eigenvalues -- 2.06312 2.07217 2.08695 2.11218 2.13885 Alpha virt. eigenvalues -- 2.16287 2.17637 2.19325 2.20984 2.24647 Alpha virt. eigenvalues -- 2.26547 2.27151 2.27789 2.28878 2.30140 Alpha virt. eigenvalues -- 2.34018 2.34988 2.36022 2.39637 2.44976 Alpha virt. eigenvalues -- 2.46183 2.47040 2.47941 2.49699 2.53549 Alpha virt. eigenvalues -- 2.54863 2.57249 2.57956 2.63540 2.66038 Alpha virt. eigenvalues -- 2.69978 2.72500 2.74097 2.77210 2.80973 Alpha virt. eigenvalues -- 2.83831 2.86348 2.88677 2.90526 2.95401 Alpha virt. eigenvalues -- 3.01171 3.02836 3.05724 3.20964 3.24299 Alpha virt. eigenvalues -- 3.79733 3.83841 3.92941 4.05466 4.13644 Alpha virt. eigenvalues -- 4.14638 4.19162 4.30408 4.33949 4.36704 Alpha virt. eigenvalues -- 4.38781 4.40796 4.55755 4.56728 4.75394 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.620742 2 O -0.629748 3 O -0.454563 4 O -0.474418 5 O -0.498829 6 N -0.552251 7 C 0.052085 8 C 0.098291 9 C -0.024338 10 C -0.119505 11 C -0.426708 12 C -0.473528 13 C -0.457151 14 C 0.557098 15 C 0.527440 16 H 0.391048 17 H 0.394180 18 H 0.408982 19 H 0.312405 20 H 0.090599 21 H 0.106055 22 H 0.146547 23 H 0.169746 24 H 0.208407 25 H 0.156124 26 H 0.178446 27 H 0.164892 28 H 0.125394 29 H 0.181077 30 H 0.145285 31 H 0.157474 32 H 0.160208 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.229694 2 O -0.235567 3 O -0.045581 4 O -0.474418 5 O -0.498829 6 N -0.239846 7 C 0.052085 8 C 0.188889 9 C 0.228264 10 C 0.258647 11 C -0.092138 12 C -0.021771 13 C 0.025423 14 C 0.557098 15 C 0.527440 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 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4718.0654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6069 Y= 3.0224 Z= -7.5204 Tot= 8.1278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.155790779 RMS 0.020784455 Step number 1 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.01296 0.01299 0.01332 0.01411 0.01704 Eigenvalues --- 0.01991 0.02004 0.02251 0.03051 0.03900 Eigenvalues --- 0.04009 0.04377 0.04392 0.04525 0.04530 Eigenvalues --- 0.04694 0.05158 0.05209 0.05276 0.05281 Eigenvalues --- 0.05287 0.05328 0.05431 0.05486 0.05626 Eigenvalues --- 0.08770 0.09424 0.10200 0.11981 0.12792 Eigenvalues --- 0.13316 0.14085 0.14293 0.14456 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18868 Eigenvalues --- 0.20254 0.21948 0.22006 0.22032 0.22057 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25298 Eigenvalues --- 0.26138 0.26418 0.26427 0.27558 0.34144 Eigenvalues --- 0.34182 0.34384 0.34425 0.34493 0.34510 Eigenvalues --- 0.34573 0.34578 0.34579 0.34587 0.34616 Eigenvalues --- 0.34670 0.34697 0.36977 0.38083 0.41035 Eigenvalues --- 0.41393 0.45780 0.51177 0.51393 0.61021 Eigenvalues --- 0.67973 0.76836 0.93264 0.93540 0.94086 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.188D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.116D-01. Angle between NR and scaled steps= 52.23 degrees. Angle between quadratic step and forces= 19.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04921804 RMS(Int)= 0.00073876 Iteration 2 RMS(Cart)= 0.00147773 RMS(Int)= 0.00013272 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00013272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70171 0.00724 0.00000 0.01003 0.01003 2.71174 R2 1.85396 -0.01169 0.00000 -0.01420 -0.01420 1.83976 R3 2.69704 0.00448 0.00000 0.00617 0.00617 2.70321 R4 1.85185 -0.01154 0.00000 -0.01398 -0.01398 1.83787 R5 2.31464 0.15579 0.00000 0.12521 0.12521 2.43985 R6 1.66368 0.11913 0.00000 0.11031 0.11031 1.77400 R7 2.31105 0.00609 0.00000 0.00487 0.00487 2.31591 R8 2.31343 0.02036 0.00000 0.01633 0.01633 2.32976 R9 2.64381 0.04264 0.00000 0.05543 0.05543 2.69923 R10 2.45138 0.08981 0.00000 0.09059 0.09059 2.54197 R11 1.76841 0.08745 0.00000 0.09487 0.09487 1.86328 R12 2.98457 -0.02073 0.00000 -0.03672 -0.03672 2.94785 R13 2.96400 -0.01979 0.00000 -0.03454 -0.03454 2.92946 R14 2.95734 -0.01333 0.00000 -0.02316 -0.02316 2.93418 R15 2.95711 -0.01393 0.00000 -0.02418 -0.02418 2.93293 R16 2.75881 0.04769 0.00000 0.06999 0.06999 2.82880 R17 2.07088 0.00913 0.00000 0.01397 0.01397 2.08485 R18 2.06506 0.00730 0.00000 0.01112 0.01112 2.07618 R19 2.06374 0.00441 0.00000 0.00671 0.00671 2.07045 R20 2.93114 -0.00655 0.00000 -0.01116 -0.01116 2.91998 R21 2.06364 0.00426 0.00000 0.00649 0.00649 2.07013 R22 2.07024 -0.00358 0.00000 -0.00548 -0.00548 2.06476 R23 2.74244 0.04342 0.00000 0.06271 0.06271 2.80515 R24 2.06687 0.00598 0.00000 0.00913 0.00913 2.07600 R25 2.06619 0.00510 0.00000 0.00777 0.00777 2.07396 R26 2.06478 0.00393 0.00000 0.00598 0.00598 2.07076 R27 2.06365 0.00055 0.00000 0.00083 0.00083 2.06448 R28 2.06170 0.00372 0.00000 0.00564 0.00564 2.06734 R29 2.06351 0.00134 0.00000 0.00203 0.00203 2.06554 R30 2.06304 0.00189 0.00000 0.00287 0.00287 2.06591 R31 2.06215 0.00143 0.00000 0.00217 0.00217 2.06432 A1 1.84683 0.00639 0.00000 0.01355 0.01355 1.86038 A2 1.84317 0.00229 0.00000 0.00485 0.00485 1.84802 A3 2.11294 -0.01432 0.00000 -0.03036 -0.03036 2.08257 A4 2.21879 -0.00918 0.00000 -0.01726 -0.01726 2.20154 A5 2.02772 0.00260 0.00000 0.00444 0.00444 2.03216 A6 2.03495 0.00662 0.00000 0.01297 0.01297 2.04792 A7 1.91282 -0.00444 0.00000 -0.01118 -0.01117 1.90165 A8 1.92221 -0.00014 0.00000 -0.00069 -0.00069 1.92153 A9 1.95267 0.00073 0.00000 0.00126 0.00126 1.95393 A10 1.88537 0.00201 0.00000 0.00479 0.00476 1.89013 A11 1.89312 0.00142 0.00000 0.00352 0.00350 1.89662 A12 1.89617 0.00054 0.00000 0.00264 0.00262 1.89879 A13 1.95908 -0.01759 0.00000 -0.03622 -0.03606 1.92303 A14 1.87870 0.01734 0.00000 0.03452 0.03414 1.91285 A15 1.81701 0.00733 0.00000 0.01958 0.01923 1.83624 A16 2.02059 -0.00600 0.00000 -0.01341 -0.01326 2.00733 A17 1.87841 0.00034 0.00000 -0.00280 -0.00270 1.87571 A18 1.89851 0.00015 0.00000 0.00228 0.00189 1.90040 A19 1.99141 -0.02583 0.00000 -0.04864 -0.04868 1.94272 A20 1.86428 0.01446 0.00000 0.02939 0.02896 1.89324 A21 1.85780 0.01655 0.00000 0.03456 0.03415 1.89195 A22 1.93630 -0.00100 0.00000 -0.00545 -0.00530 1.93100 A23 1.93594 -0.00219 0.00000 -0.00767 -0.00746 1.92848 A24 1.87202 0.00042 0.00000 0.00294 0.00250 1.87451 A25 1.93801 -0.00231 0.00000 -0.00389 -0.00390 1.93411 A26 1.88511 0.00935 0.00000 0.02229 0.02233 1.90744 A27 1.95376 -0.00585 0.00000 -0.01434 -0.01430 1.93946 A28 1.91524 -0.00465 0.00000 -0.01022 -0.01021 1.90502 A29 1.89105 0.00578 0.00000 0.01188 0.01186 1.90291 A30 1.87970 -0.00249 0.00000 -0.00613 -0.00606 1.87364 A31 2.03645 -0.01506 0.00000 -0.02809 -0.02803 2.00842 A32 1.89199 0.00566 0.00000 0.01089 0.01093 1.90292 A33 1.89917 0.00216 0.00000 0.00309 0.00315 1.90232 A34 1.88520 0.00443 0.00000 0.00832 0.00835 1.89354 A35 1.87230 0.00750 0.00000 0.01522 0.01520 1.88750 A36 1.87255 -0.00421 0.00000 -0.00861 -0.00869 1.86386 A37 1.94496 0.00046 0.00000 0.00099 0.00099 1.94595 A38 1.95636 -0.00735 0.00000 -0.01584 -0.01587 1.94049 A39 1.94746 -0.00121 0.00000 -0.00231 -0.00232 1.94514 A40 1.87618 0.00275 0.00000 0.00537 0.00535 1.88153 A41 1.87676 0.00144 0.00000 0.00355 0.00355 1.88031 A42 1.85740 0.00451 0.00000 0.00954 0.00951 1.86691 A43 1.94126 -0.00059 0.00000 -0.00158 -0.00160 1.93966 A44 1.95737 -0.00861 0.00000 -0.01809 -0.01813 1.93924 A45 1.95526 -0.00241 0.00000 -0.00494 -0.00496 1.95030 A46 1.87774 0.00434 0.00000 0.00889 0.00885 1.88659 A47 1.88012 0.00096 0.00000 0.00173 0.00173 1.88185 A48 1.84703 0.00720 0.00000 0.01589 0.01586 1.86290 A49 2.02066 0.03237 0.00000 0.05765 0.05765 2.07830 A50 2.11047 -0.02254 0.00000 -0.04014 -0.04014 2.07034 A51 2.15204 -0.00983 0.00000 -0.01751 -0.01751 2.13453 A52 2.09244 0.01579 0.00000 0.02812 0.02812 2.12056 A53 2.08156 0.00670 0.00000 0.01192 0.01192 2.09348 A54 2.10905 -0.02250 0.00000 -0.04006 -0.04006 2.06899 D1 -3.09593 -0.00242 0.00000 -0.00652 -0.00659 -3.10252 D2 0.94386 0.00484 0.00000 0.01071 0.01118 0.95504 D3 -1.06942 -0.00622 0.00000 -0.01589 -0.01628 -1.08570 D4 3.09774 -0.00021 0.00000 -0.00044 -0.00049 3.09724 D5 -1.03920 -0.00774 0.00000 -0.01759 -0.01828 -1.05747 D6 0.95664 0.00710 0.00000 0.01539 0.01614 0.97278 D7 3.13632 -0.00005 0.00000 -0.00009 -0.00010 3.13623 D8 0.00048 -0.00001 0.00000 -0.00008 -0.00008 0.00041 D9 2.24424 0.00109 0.00000 0.00146 0.00147 2.24571 D10 -1.93821 -0.00007 0.00000 0.00074 0.00077 -1.93744 D11 0.12823 -0.00063 0.00000 -0.00108 -0.00112 0.12711 D12 -0.83188 -0.00003 0.00000 -0.00191 -0.00189 -0.83377 D13 1.26885 -0.00119 0.00000 -0.00262 -0.00259 1.26626 D14 -2.94789 -0.00175 0.00000 -0.00444 -0.00448 -2.95238 D15 0.58844 -0.01093 0.00000 -0.03202 -0.03203 0.55641 D16 -2.53520 -0.01057 0.00000 -0.03099 -0.03099 -2.56619 D17 -2.61885 -0.00994 0.00000 -0.02893 -0.02894 -2.64779 D18 0.54069 -0.00957 0.00000 -0.02790 -0.02789 0.51279 D19 0.98187 -0.00123 0.00000 -0.00029 -0.00039 0.98148 D20 -3.13480 0.00265 0.00000 0.00521 0.00533 -3.12947 D21 -1.00728 -0.00094 0.00000 -0.00302 -0.00306 -1.01033 D22 3.05371 -0.00157 0.00000 -0.00170 -0.00178 3.05193 D23 -1.06296 0.00231 0.00000 0.00380 0.00394 -1.05902 D24 1.06456 -0.00128 0.00000 -0.00443 -0.00445 1.06011 D25 -1.11868 -0.00050 0.00000 0.00201 0.00191 -1.11677 D26 1.04783 0.00339 0.00000 0.00751 0.00763 1.05546 D27 -3.10783 -0.00020 0.00000 -0.00072 -0.00076 -3.10859 D28 3.13625 -0.00113 0.00000 -0.00309 -0.00309 3.13316 D29 1.02968 -0.00091 0.00000 -0.00282 -0.00294 1.02674 D30 -1.04908 0.00064 0.00000 0.00203 0.00215 -1.04693 D31 1.04175 0.00042 0.00000 0.00138 0.00139 1.04314 D32 -1.06482 0.00064 0.00000 0.00165 0.00154 -1.06328 D33 3.13961 0.00219 0.00000 0.00650 0.00663 -3.13695 D34 -1.01051 -0.00209 0.00000 -0.00626 -0.00627 -1.01678 D35 -3.11708 -0.00187 0.00000 -0.00600 -0.00612 -3.12320 D36 1.08735 -0.00032 0.00000 -0.00114 -0.00103 1.08632 D37 -1.01190 0.00119 0.00000 0.00305 0.00306 -1.00884 D38 -3.11553 0.00244 0.00000 0.00648 0.00648 -3.10905 D39 1.08632 0.00251 0.00000 0.00668 0.00667 1.09300 D40 1.07668 -0.00306 0.00000 -0.00802 -0.00802 1.06866 D41 -1.02694 -0.00182 0.00000 -0.00460 -0.00460 -1.03154 D42 -3.10828 -0.00174 0.00000 -0.00440 -0.00441 -3.11269 D43 3.12698 0.00002 0.00000 0.00021 0.00022 3.12719 D44 1.02335 0.00127 0.00000 0.00363 0.00364 1.02699 D45 -1.05798 0.00134 0.00000 0.00383 0.00383 -1.05415 D46 0.95185 -0.00164 0.00000 -0.00430 -0.00431 0.94755 D47 3.05558 -0.00244 0.00000 -0.00651 -0.00651 3.04907 D48 -1.15347 -0.00080 0.00000 -0.00200 -0.00199 -1.15547 D49 -1.16015 0.00250 0.00000 0.00652 0.00651 -1.15364 D50 0.94357 0.00169 0.00000 0.00430 0.00431 0.94788 D51 3.01771 0.00334 0.00000 0.00882 0.00883 3.02653 D52 3.07768 -0.00097 0.00000 -0.00256 -0.00256 3.07512 D53 -1.10178 -0.00178 0.00000 -0.00477 -0.00477 -1.10655 D54 0.97236 -0.00013 0.00000 -0.00026 -0.00025 0.97211 D55 0.91019 -0.01134 0.00000 -0.02688 -0.02707 0.88312 D56 -2.24924 -0.01161 0.00000 -0.02774 -0.02792 -2.27715 D57 -1.29751 0.00228 0.00000 0.00295 0.00306 -1.29444 D58 1.82625 0.00201 0.00000 0.00209 0.00221 1.82846 D59 2.86890 0.00586 0.00000 0.01412 0.01418 2.88308 D60 -0.29053 0.00559 0.00000 0.01326 0.01333 -0.27720 D61 -3.06479 0.00341 0.00000 0.00877 0.00875 -3.05605 D62 1.08671 0.00367 0.00000 0.00891 0.00893 1.09564 D63 -0.94443 0.00441 0.00000 0.01152 0.01154 -0.93289 D64 1.13561 -0.00376 0.00000 -0.00991 -0.00994 1.12567 D65 -0.99608 -0.00350 0.00000 -0.00977 -0.00975 -1.00583 D66 -3.02722 -0.00276 0.00000 -0.00715 -0.00714 -3.03436 D67 -0.91236 -0.00150 0.00000 -0.00366 -0.00370 -0.91606 D68 -3.04405 -0.00124 0.00000 -0.00352 -0.00351 -3.04756 D69 1.20800 -0.00050 0.00000 -0.00091 -0.00090 1.20710 D70 3.13607 -0.00057 0.00000 -0.00122 -0.00126 3.13481 D71 0.00068 -0.00066 0.00000 -0.00145 -0.00149 -0.00081 D72 -1.01188 -0.00013 0.00000 0.00009 0.00006 -1.01182 D73 2.13591 -0.00022 0.00000 -0.00014 -0.00017 2.13574 D74 1.00164 0.00098 0.00000 0.00194 0.00201 1.00365 D75 -2.13375 0.00090 0.00000 0.00171 0.00178 -2.13197 Item Value Threshold Converged? Maximum Force 0.155791 0.002500 NO RMS Force 0.020784 0.001667 NO Maximum Displacement 0.256674 0.010000 NO RMS Displacement 0.048992 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.217139 0.000000 3 O 8.128496 8.734539 0.000000 4 O 7.556964 8.884394 2.169535 0.000000 5 O 2.804054 5.549387 6.429891 5.307928 0.000000 6 N 3.488161 5.846493 4.833675 4.223674 2.249964 7 C 2.457056 2.461937 7.002753 6.799892 3.162125 8 C 1.434993 3.811121 6.797887 6.403461 2.367132 9 C 2.883562 1.430478 8.206820 8.225076 4.540638 10 C 4.817480 6.831588 3.744411 2.817675 2.897360 11 C 5.800116 7.051470 2.388853 2.376887 4.236707 12 C 3.814820 2.917479 5.854822 5.997768 3.801129 13 C 3.021560 2.909437 7.631138 7.109003 3.079342 14 C 7.161783 8.217565 1.291113 1.225529 5.266926 15 C 2.396047 5.032205 5.914957 5.168692 1.232855 16 H 0.973560 5.130463 8.177138 7.527363 2.917992 17 H 4.681752 0.972559 9.556450 9.780416 6.347247 18 H 8.054671 8.412944 0.938758 3.012672 6.652675 19 H 3.607658 5.954274 4.976038 4.697355 3.075308 20 H 2.026576 4.040963 6.653796 6.539796 3.238087 21 H 3.214625 2.061403 8.082633 8.317733 5.034592 22 H 2.537379 2.058187 9.062360 8.910163 4.670700 23 H 5.342842 7.802720 4.056407 2.847381 3.386036 24 H 5.003311 6.805553 3.984616 2.687564 2.626828 25 H 6.007204 7.410347 2.669562 3.082668 4.825569 26 H 5.584835 6.205399 2.660575 3.076747 4.280177 27 H 2.680709 3.344952 8.495038 7.813916 3.161243 28 H 4.095718 3.300303 5.615974 6.068069 4.368724 29 H 4.637614 2.579087 6.343413 6.616326 4.668448 30 H 4.172201 3.914434 5.015356 4.985756 3.366374 31 H 3.976451 2.530330 8.094271 7.714356 4.118361 32 H 3.501955 3.880057 7.032556 6.305200 2.563998 6 7 8 9 10 6 N 0.000000 7 C 3.475884 0.000000 8 C 2.444301 1.559933 0.000000 9 C 4.744836 1.550202 2.531331 0.000000 10 C 1.428373 4.502748 3.745854 5.893083 0.000000 11 C 2.448788 5.007398 4.529455 6.272409 1.545188 12 C 3.452611 1.552701 2.551209 2.515013 4.138336 13 C 4.237805 1.552039 2.579216 2.520354 5.034205 14 C 3.789450 6.249888 5.901486 7.569292 2.556402 15 C 1.345154 2.578523 1.496934 3.903581 2.473039 16 H 3.383651 3.288182 1.950611 3.752065 4.725773 17 H 6.605323 3.281414 4.465675 1.937435 7.664181 18 H 4.893519 6.839090 6.687922 7.915376 4.022976 19 H 0.986007 3.746711 2.608733 4.779950 2.065526 20 H 2.519347 2.164231 1.103254 2.711344 3.885860 21 H 4.769037 2.193354 2.763596 1.098669 5.967070 22 H 5.186598 2.189249 2.769705 1.095633 6.427414 23 H 2.067368 5.421777 4.463412 6.777766 1.095464 24 H 2.087804 4.493440 3.971742 5.996367 1.092624 25 H 2.721275 5.434274 4.790875 6.539458 2.168273 26 H 2.649052 4.371162 4.201937 5.570347 2.167035 27 H 4.671559 2.197013 2.794296 2.819224 5.579689 28 H 3.459291 2.204206 2.791941 2.778346 4.201610 29 H 4.506235 2.197779 3.512008 2.754831 5.062416 30 H 2.973037 2.202260 2.829262 3.485655 3.336669 31 H 5.170999 2.196857 3.530928 2.722612 5.872840 32 H 3.910523 2.204162 2.896404 3.487686 4.443947 11 12 13 14 15 11 C 0.000000 12 C 4.181501 0.000000 13 C 5.738174 2.524348 0.000000 14 C 1.484420 5.300827 6.787369 0.000000 15 C 3.592244 3.076020 3.110851 4.854488 0.000000 16 H 5.797436 4.491994 3.899039 7.167940 2.499194 17 H 7.867624 3.795123 3.764379 9.073157 5.795948 18 H 2.509149 5.609520 7.618194 1.932713 5.985138 19 H 2.643987 3.690677 4.780790 4.082512 1.999954 20 H 4.416767 2.759074 3.509319 5.875297 2.127689 21 H 6.182450 2.763545 3.488221 7.539153 4.174152 22 H 7.000705 3.480635 2.778009 8.332136 4.184563 23 H 2.167532 5.188789 5.922855 2.846002 3.119155 24 H 2.163874 4.146127 4.691294 2.754402 2.619692 25 H 1.098572 4.659349 6.375695 2.108273 4.007573 26 H 1.097493 3.312300 5.156482 2.103031 3.542223 27 H 6.474886 3.489303 1.093037 7.567699 3.389559 28 H 3.989249 1.095799 3.495330 5.197923 3.401307 29 H 4.971281 1.092475 2.763622 5.926034 4.089015 30 H 3.384165 1.093991 2.780898 4.378846 2.779132 31 H 6.404665 2.800198 1.093230 7.363231 4.136760 32 H 5.223609 2.746926 1.092389 6.123715 2.868239 16 17 18 19 20 16 H 0.000000 17 H 5.559791 0.000000 18 H 8.129585 9.183435 0.000000 19 H 3.393181 6.621194 4.886599 0.000000 20 H 2.255497 4.573456 6.419182 2.253248 0.000000 21 H 3.904229 2.277003 7.688401 4.581026 2.481867 22 H 3.410247 2.243346 8.816825 5.230608 3.060666 23 H 5.065719 8.607845 4.438063 2.504067 4.555527 24 H 5.038205 7.699826 4.403120 2.949300 4.373347 25 H 5.891185 8.145808 2.547311 2.513184 4.434806 26 H 5.752366 7.026191 2.536989 2.837085 4.087573 27 H 3.550613 4.025980 8.514693 5.196809 3.792414 28 H 4.642421 4.013639 5.220481 3.407883 2.547153 29 H 5.408151 3.465855 6.067571 4.767177 3.752181 30 H 4.736335 4.831142 4.900732 3.420120 3.164906 31 H 4.899523 3.382511 8.042244 5.687266 4.337619 32 H 4.228933 4.783667 7.138055 4.632194 3.882887 21 22 23 24 25 21 H 0.000000 22 H 1.768471 0.000000 23 H 6.816661 7.218226 0.000000 24 H 6.255358 6.517920 1.762897 0.000000 25 H 6.272665 7.249406 2.473589 3.063874 0.000000 26 H 5.484565 6.404327 3.065748 2.546112 1.762942 27 H 3.825292 2.633131 6.346679 5.253806 7.063191 28 H 2.574253 3.786576 5.203650 4.469624 4.227183 29 H 3.105566 3.769265 6.140204 4.948085 5.503120 30 H 3.781535 4.347532 4.422401 3.199790 4.055189 31 H 3.743838 3.067222 6.822303 5.472556 7.078027 32 H 4.351997 3.809798 5.315181 3.912784 5.994044 26 27 28 29 30 26 H 0.000000 27 H 6.008180 0.000000 28 H 3.099500 4.357759 0.000000 29 H 4.000555 3.790947 1.768145 0.000000 30 H 2.549656 3.773962 1.768583 1.757223 0.000000 31 H 5.695184 1.769777 3.804472 2.593717 3.170101 32 H 4.730977 1.766050 3.773850 3.057730 2.554020 31 32 31 H 0.000000 32 H 1.753926 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.604150 -1.829796 -0.710672 2 8 0 3.993324 2.071937 0.083643 3 8 0 -4.724037 1.660573 -0.277710 4 8 0 -4.571531 -0.128724 0.939682 5 8 0 0.379309 -2.042209 0.982751 6 7 0 -0.818105 -1.154981 -0.702882 7 6 0 2.157607 0.432331 0.138155 8 6 0 1.600221 -0.807924 -0.626357 9 6 0 3.444465 0.925120 -0.571973 10 6 0 -2.102527 -1.006861 -0.095783 11 6 0 -2.795188 0.285047 -0.584454 12 6 0 1.117029 1.584543 0.116136 13 6 0 2.501792 0.097615 1.614071 14 6 0 -4.089902 0.592163 0.073497 15 6 0 0.340916 -1.386700 -0.060687 16 1 0 2.215717 -2.559349 -1.225156 17 1 0 4.811104 2.287193 -0.396742 18 1 0 -4.356114 2.217532 -0.937783 19 1 0 -0.776597 -1.025283 -1.679440 20 1 0 1.414135 -0.498302 -1.668794 21 1 0 3.232915 1.189606 -1.617137 22 1 0 4.203918 0.135462 -0.581075 23 1 0 -2.726662 -1.869162 -0.354500 24 1 0 -2.022200 -0.977849 0.993498 25 1 0 -2.963153 0.213640 -1.667759 26 1 0 -2.119945 1.135155 -0.423663 27 1 0 3.182295 -0.755479 1.676333 28 1 0 0.852516 1.867141 -0.909021 29 1 0 1.502719 2.474429 0.618975 30 1 0 0.194984 1.300764 0.632002 31 1 0 2.977112 0.947998 2.110129 32 1 0 1.607804 -0.144872 2.193121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0096453 0.2550346 0.2252941 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1068.6045271608 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.028344048 A.U. after 13 cycles Convg = 0.6893D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.055241042 RMS 0.007841972 Step number 2 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.01296 0.01299 0.01332 0.01411 0.01704 Eigenvalues --- 0.02013 0.02029 0.02254 0.03056 0.04009 Eigenvalues --- 0.04027 0.04378 0.04538 0.04548 0.04752 Eigenvalues --- 0.04832 0.05094 0.05329 0.05341 0.05347 Eigenvalues --- 0.05396 0.05401 0.05445 0.05624 0.05633 Eigenvalues --- 0.08579 0.09396 0.09984 0.11650 0.12792 Eigenvalues --- 0.13177 0.13887 0.14253 0.14496 0.15685 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.18740 Eigenvalues --- 0.20233 0.21875 0.21935 0.22004 0.22107 Eigenvalues --- 0.24680 0.24997 0.25000 0.25247 0.25847 Eigenvalues --- 0.26302 0.26422 0.26924 0.27549 0.34161 Eigenvalues --- 0.34185 0.34391 0.34433 0.34495 0.34510 Eigenvalues --- 0.34575 0.34578 0.34586 0.34591 0.34619 Eigenvalues --- 0.34670 0.34700 0.37094 0.37963 0.41101 Eigenvalues --- 0.41413 0.45737 0.51172 0.51394 0.61935 Eigenvalues --- 0.67142 0.75583 0.86406 0.93705 0.98683 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.60120 -0.60120 Cosine: 0.991 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.09507400 RMS(Int)= 0.00408495 Iteration 2 RMS(Cart)= 0.00744125 RMS(Int)= 0.00009830 Iteration 3 RMS(Cart)= 0.00003737 RMS(Int)= 0.00009757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009757 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71174 -0.00060 0.00234 -0.00480 -0.00246 2.70929 R2 1.83976 -0.00453 -0.00331 -0.00049 -0.00381 1.83595 R3 2.70321 0.00050 0.00144 -0.00164 -0.00019 2.70302 R4 1.83787 -0.00428 -0.00326 -0.00025 -0.00351 1.83436 R5 2.43985 0.05524 0.02922 0.00068 0.02990 2.46975 R6 1.77400 0.03327 0.02574 -0.00676 0.01898 1.79298 R7 2.31591 -0.01721 0.00114 -0.01277 -0.01163 2.30428 R8 2.32976 -0.00622 0.00381 -0.00884 -0.00503 2.32473 R9 2.69923 0.01772 0.01293 0.00358 0.01652 2.71575 R10 2.54197 0.02911 0.02114 -0.00215 0.01899 2.56096 R11 1.86328 0.02526 0.02214 -0.00556 0.01658 1.87986 R12 2.94785 -0.00913 -0.00857 -0.00415 -0.01272 2.93513 R13 2.92946 -0.00798 -0.00806 -0.00209 -0.01015 2.91931 R14 2.93418 -0.00622 -0.00540 -0.00338 -0.00878 2.92540 R15 2.93293 -0.00641 -0.00564 -0.00332 -0.00896 2.92396 R16 2.82880 0.02121 0.01633 0.00714 0.02347 2.85227 R17 2.08485 0.00344 0.00326 0.00034 0.00360 2.08845 R18 2.07618 0.00346 0.00260 0.00156 0.00415 2.08034 R19 2.07045 0.00148 0.00156 -0.00016 0.00141 2.07185 R20 2.91998 -0.00453 -0.00260 -0.00493 -0.00753 2.91245 R21 2.07013 0.00146 0.00151 -0.00010 0.00141 2.07154 R22 2.06476 -0.00151 -0.00128 -0.00044 -0.00171 2.06305 R23 2.80515 0.02081 0.01463 0.00878 0.02341 2.82856 R24 2.07600 0.00219 0.00213 0.00010 0.00223 2.07823 R25 2.07396 0.00179 0.00181 -0.00005 0.00176 2.07572 R26 2.07076 0.00186 0.00140 0.00084 0.00223 2.07299 R27 2.06448 0.00009 0.00019 -0.00020 -0.00000 2.06448 R28 2.06734 0.00151 0.00132 0.00034 0.00166 2.06900 R29 2.06554 0.00053 0.00047 0.00010 0.00058 2.06612 R30 2.06591 0.00040 0.00067 -0.00049 0.00018 2.06609 R31 2.06432 0.00051 0.00051 -0.00000 0.00050 2.06482 A1 1.86038 0.00403 0.00316 0.00664 0.00980 1.87018 A2 1.84802 0.00292 0.00113 0.00812 0.00925 1.85727 A3 2.08257 -0.01866 -0.00709 -0.05229 -0.05937 2.02320 A4 2.20154 -0.00736 -0.00403 -0.01126 -0.01533 2.18620 A5 2.03216 0.00373 0.00104 0.00899 0.00998 2.04214 A6 2.04792 0.00368 0.00303 0.00318 0.00615 2.05407 A7 1.90165 -0.00343 -0.00261 -0.01667 -0.01925 1.88240 A8 1.92153 0.00011 -0.00016 -0.00138 -0.00153 1.91999 A9 1.95393 0.00023 0.00029 -0.00236 -0.00206 1.95187 A10 1.89013 0.00130 0.00111 0.00478 0.00577 1.89590 A11 1.89662 0.00136 0.00082 0.00571 0.00640 1.90302 A12 1.89879 0.00051 0.00061 0.01029 0.01085 1.90964 A13 1.92303 -0.00956 -0.00841 -0.01474 -0.02314 1.89989 A14 1.91285 0.00744 0.00797 -0.00114 0.00632 1.91917 A15 1.83624 0.00588 0.00449 0.03340 0.03779 1.87403 A16 2.00733 -0.00235 -0.00309 -0.00972 -0.01292 1.99441 A17 1.87571 -0.00007 -0.00063 -0.00187 -0.00236 1.87336 A18 1.90040 -0.00064 0.00044 -0.00167 -0.00154 1.89886 A19 1.94272 -0.01275 -0.01136 -0.00975 -0.02114 1.92158 A20 1.89324 0.00712 0.00676 0.00642 0.01286 1.90610 A21 1.89195 0.00869 0.00797 0.01474 0.02251 1.91446 A22 1.93100 -0.00118 -0.00124 -0.00842 -0.00963 1.92137 A23 1.92848 -0.00157 -0.00174 -0.00513 -0.00675 1.92173 A24 1.87451 0.00049 0.00058 0.00325 0.00353 1.87805 A25 1.93411 -0.00084 -0.00091 0.00084 -0.00015 1.93396 A26 1.90744 0.00524 0.00521 0.01525 0.02046 1.92790 A27 1.93946 -0.00505 -0.00334 -0.02216 -0.02543 1.91404 A28 1.90502 -0.00200 -0.00238 0.00537 0.00287 1.90789 A29 1.90291 0.00415 0.00277 0.00571 0.00839 1.91130 A30 1.87364 -0.00152 -0.00141 -0.00481 -0.00612 1.86753 A31 2.00842 -0.00976 -0.00654 -0.01223 -0.01873 1.98968 A32 1.90292 0.00413 0.00255 0.00712 0.00966 1.91257 A33 1.90232 0.00198 0.00074 0.00413 0.00490 1.90722 A34 1.89354 0.00232 0.00195 -0.00050 0.00148 1.89502 A35 1.88750 0.00440 0.00355 0.00556 0.00912 1.89662 A36 1.86386 -0.00271 -0.00203 -0.00367 -0.00575 1.85811 A37 1.94595 0.00050 0.00023 0.00107 0.00128 1.94723 A38 1.94049 -0.00460 -0.00370 -0.00868 -0.01241 1.92809 A39 1.94514 -0.00061 -0.00054 0.00075 0.00020 1.94534 A40 1.88153 0.00140 0.00125 -0.00103 0.00019 1.88171 A41 1.88031 0.00081 0.00083 0.00332 0.00414 1.88445 A42 1.86691 0.00281 0.00222 0.00501 0.00722 1.87414 A43 1.93966 -0.00034 -0.00037 -0.00239 -0.00280 1.93686 A44 1.93924 -0.00551 -0.00423 -0.00814 -0.01239 1.92685 A45 1.95030 -0.00149 -0.00116 -0.00150 -0.00266 1.94764 A46 1.88659 0.00261 0.00207 0.00245 0.00447 1.89106 A47 1.88185 0.00040 0.00040 -0.00179 -0.00140 1.88045 A48 1.86290 0.00480 0.00370 0.01219 0.01589 1.87878 A49 2.07830 0.00598 0.01345 -0.01404 -0.00059 2.07771 A50 2.07034 -0.00955 -0.00937 -0.00360 -0.01297 2.05737 A51 2.13453 0.00357 -0.00409 0.01766 0.01357 2.14810 A52 2.12056 0.00558 0.00656 -0.00022 0.00634 2.12691 A53 2.09348 0.00808 0.00278 0.01413 0.01691 2.11039 A54 2.06899 -0.01367 -0.00935 -0.01388 -0.02323 2.04576 D1 -3.10252 -0.00227 -0.00154 -0.04817 -0.04961 3.13105 D2 0.95504 0.00227 0.00261 -0.02399 -0.02108 0.93395 D3 -1.08570 -0.00376 -0.00380 -0.03944 -0.04363 -1.12934 D4 3.09724 -0.00007 -0.00011 -0.00462 -0.00478 3.09247 D5 -1.05747 -0.00491 -0.00427 -0.01706 -0.02170 -1.07917 D6 0.97278 0.00416 0.00377 -0.00185 0.00234 0.97511 D7 3.13623 -0.00002 -0.00002 0.00054 0.00050 3.13673 D8 0.00041 -0.00013 -0.00002 -0.00246 -0.00246 -0.00206 D9 2.24571 0.00036 0.00034 -0.00980 -0.00945 2.23627 D10 -1.93744 0.00074 0.00018 0.00723 0.00751 -1.92993 D11 0.12711 -0.00090 -0.00026 -0.00254 -0.00289 0.12422 D12 -0.83377 -0.00069 -0.00044 -0.02794 -0.02839 -0.86216 D13 1.26626 -0.00031 -0.00060 -0.01092 -0.01143 1.25482 D14 -2.95238 -0.00195 -0.00105 -0.02069 -0.02183 -2.97421 D15 0.55641 -0.00957 -0.00748 -0.11424 -0.12171 0.43470 D16 -2.56619 -0.00952 -0.00723 -0.11611 -0.12333 -2.68952 D17 -2.64779 -0.00851 -0.00675 -0.09578 -0.10254 -2.75033 D18 0.51279 -0.00847 -0.00651 -0.09764 -0.10416 0.40864 D19 0.98148 0.00085 -0.00009 0.07029 0.07007 1.05156 D20 -3.12947 0.00123 0.00124 0.04926 0.05064 -3.07884 D21 -1.01033 -0.00118 -0.00071 0.03938 0.03866 -0.97167 D22 3.05193 0.00042 -0.00042 0.06522 0.06470 3.11663 D23 -1.05902 0.00080 0.00092 0.04419 0.04526 -1.01376 D24 1.06011 -0.00161 -0.00104 0.03431 0.03329 1.09340 D25 -1.11677 0.00130 0.00045 0.07575 0.07604 -1.04073 D26 1.05546 0.00168 0.00178 0.05472 0.05660 1.11206 D27 -3.10859 -0.00074 -0.00018 0.04484 0.04463 -3.06396 D28 3.13316 -0.00096 -0.00072 -0.06509 -0.06578 3.06738 D29 1.02674 -0.00063 -0.00069 -0.06098 -0.06173 0.96501 D30 -1.04693 0.00050 0.00050 -0.05642 -0.05587 -1.10280 D31 1.04314 0.00014 0.00032 -0.05659 -0.05623 0.98691 D32 -1.06328 0.00046 0.00036 -0.05248 -0.05218 -1.11546 D33 -3.13695 0.00160 0.00155 -0.04793 -0.04632 3.09992 D34 -1.01678 -0.00195 -0.00146 -0.07470 -0.07616 -1.09293 D35 -3.12320 -0.00162 -0.00143 -0.07059 -0.07211 3.08788 D36 1.08632 -0.00049 -0.00024 -0.06604 -0.06625 1.02007 D37 -1.00884 0.00091 0.00071 0.04047 0.04120 -0.96764 D38 -3.10905 0.00193 0.00151 0.04698 0.04850 -3.06054 D39 1.09300 0.00186 0.00156 0.04595 0.04751 1.14051 D40 1.06866 -0.00241 -0.00187 0.02232 0.02043 1.08910 D41 -1.03154 -0.00139 -0.00107 0.02884 0.02774 -1.00380 D42 -3.11269 -0.00146 -0.00103 0.02780 0.02675 -3.08594 D43 3.12719 0.00022 0.00005 0.03752 0.03759 -3.11840 D44 1.02699 0.00124 0.00085 0.04404 0.04489 1.07188 D45 -1.05415 0.00117 0.00089 0.04301 0.04391 -1.01025 D46 0.94755 -0.00134 -0.00101 -0.00984 -0.01087 0.93668 D47 3.04907 -0.00198 -0.00152 -0.01384 -0.01536 3.03371 D48 -1.15547 -0.00060 -0.00047 -0.00489 -0.00537 -1.16083 D49 -1.15364 0.00189 0.00152 0.00864 0.01017 -1.14347 D50 0.94788 0.00125 0.00101 0.00464 0.00568 0.95356 D51 3.02653 0.00263 0.00206 0.01359 0.01567 3.04221 D52 3.07512 -0.00070 -0.00060 -0.00605 -0.00667 3.06844 D53 -1.10655 -0.00135 -0.00111 -0.01005 -0.01117 -1.11771 D54 0.97211 0.00004 -0.00006 -0.00110 -0.00117 0.97093 D55 0.88312 -0.00751 -0.00632 -0.05665 -0.06305 0.82007 D56 -2.27715 -0.00757 -0.00652 -0.05497 -0.06156 -2.33872 D57 -1.29444 0.00100 0.00071 -0.02863 -0.02783 -1.32228 D58 1.82846 0.00093 0.00052 -0.02695 -0.02634 1.80212 D59 2.88308 0.00315 0.00331 -0.01842 -0.01511 2.86797 D60 -0.27720 0.00309 0.00311 -0.01673 -0.01362 -0.29082 D61 -3.05605 0.00231 0.00204 -0.03153 -0.02949 -3.08554 D62 1.09564 0.00294 0.00208 -0.02777 -0.02564 1.06999 D63 -0.93289 0.00279 0.00269 -0.02961 -0.02691 -0.95980 D64 1.12567 -0.00237 -0.00232 -0.05442 -0.05676 1.06891 D65 -1.00583 -0.00174 -0.00228 -0.05066 -0.05291 -1.05874 D66 -3.03436 -0.00189 -0.00167 -0.05250 -0.05417 -3.08853 D67 -0.91606 -0.00177 -0.00086 -0.05491 -0.05581 -0.97187 D68 -3.04756 -0.00114 -0.00082 -0.05115 -0.05197 -3.09953 D69 1.20710 -0.00129 -0.00021 -0.05299 -0.05323 1.15387 D70 3.13481 -0.00030 -0.00029 0.00193 0.00161 3.13642 D71 -0.00081 -0.00042 -0.00035 -0.00105 -0.00143 -0.00224 D72 -1.01182 0.00010 0.00001 0.00234 0.00236 -1.00946 D73 2.13574 -0.00002 -0.00004 -0.00064 -0.00068 2.13506 D74 1.00365 0.00045 0.00047 0.00069 0.00119 1.00484 D75 -2.13197 0.00032 0.00041 -0.00229 -0.00185 -2.13383 Item Value Threshold Converged? Maximum Force 0.055241 0.002500 NO RMS Force 0.007842 0.001667 NO Maximum Displacement 0.378303 0.010000 NO RMS Displacement 0.096286 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.206716 0.000000 3 O 8.211115 8.768521 0.000000 4 O 7.588289 8.989132 2.177683 0.000000 5 O 2.812595 5.573045 6.378068 5.264243 0.000000 6 N 3.518715 5.755248 4.852357 4.233994 2.260550 7 C 2.430482 2.439493 7.097125 6.926393 3.179809 8 C 1.433693 3.776744 6.893630 6.477234 2.387366 9 C 2.867743 1.430375 8.299823 8.334004 4.561812 10 C 4.841068 6.814731 3.748219 2.815790 2.877063 11 C 5.854394 7.002442 2.403744 2.391556 4.186745 12 C 3.792859 2.861607 5.952511 6.147578 3.767538 13 C 2.941387 2.931442 7.721011 7.276142 3.127291 14 C 7.214847 8.259837 1.306934 1.219372 5.209961 15 C 2.410610 5.000441 5.935483 5.180934 1.230192 16 H 0.971545 5.121817 8.276284 7.530892 2.892341 17 H 4.690697 0.970701 9.600989 9.883439 6.381546 18 H 8.095861 8.345266 0.948802 3.006170 6.546102 19 H 3.657637 5.774565 5.015743 4.718024 3.107173 20 H 2.055024 3.970883 6.793702 6.622454 3.251492 21 H 3.175874 2.072237 8.181128 8.389492 5.004342 22 H 2.536572 2.074801 9.161423 9.011439 4.714552 23 H 5.360842 7.771220 4.039456 2.797291 3.406598 24 H 4.981484 6.859653 4.007533 2.726690 2.542346 25 H 6.064311 7.249452 2.679989 3.095705 4.801417 26 H 5.674197 6.187397 2.679083 3.095420 4.207842 27 H 2.578441 3.388156 8.579248 7.958744 3.240174 28 H 4.087687 3.252407 5.692121 6.150293 4.295892 29 H 4.601837 2.491862 6.458236 6.823512 4.661705 30 H 4.152687 3.855813 5.127421 5.171536 3.318486 31 H 3.897235 2.552085 8.188953 7.914314 4.163155 32 H 3.411716 3.892961 7.115424 6.486953 2.590658 6 7 8 9 10 6 N 0.000000 7 C 3.449502 0.000000 8 C 2.446534 1.553202 0.000000 9 C 4.687368 1.544831 2.504036 0.000000 10 C 1.437114 4.541789 3.778692 5.901178 0.000000 11 C 2.452390 5.036548 4.582817 6.284546 1.541202 12 C 3.380439 1.548055 2.540518 2.512107 4.156296 13 C 4.251472 1.547295 2.567914 2.517894 5.113575 14 C 3.797500 6.341258 5.977235 7.649612 2.548013 15 C 1.355202 2.572524 1.509354 3.886110 2.480021 16 H 3.438932 3.269447 1.954736 3.740708 4.746393 17 H 6.522828 3.266151 4.441754 1.942398 7.650248 18 H 4.855661 6.850156 6.726409 7.930290 3.976089 19 H 0.994779 3.665155 2.587689 4.652605 2.086436 20 H 2.511436 2.157951 1.105161 2.660239 3.916028 21 H 4.655688 2.183242 2.696216 1.100866 5.924675 22 H 5.167596 2.180153 2.760886 1.096376 6.454093 23 H 2.090059 5.450702 4.480205 6.762683 1.096211 24 H 2.076812 4.566165 3.997966 6.048185 1.091717 25 H 2.720215 5.392645 4.809877 6.464027 2.172769 26 H 2.666559 4.427208 4.299503 5.635575 2.167844 27 H 4.699664 2.191027 2.776447 2.811558 5.658176 28 H 3.317326 2.201902 2.765066 2.788684 4.145320 29 H 4.444998 2.184704 3.494917 2.730339 5.104186 30 H 2.947613 2.198946 2.842213 3.481895 3.399960 31 H 5.171370 2.183769 3.513827 2.714080 5.953609 32 H 3.941148 2.198251 2.886037 3.483663 4.542325 11 12 13 14 15 11 C 0.000000 12 C 4.186080 0.000000 13 C 5.775300 2.526453 0.000000 14 C 1.496809 5.400621 6.891466 0.000000 15 C 3.595095 3.033256 3.124653 4.862956 0.000000 16 H 5.877297 4.484788 3.816946 7.222413 2.511073 17 H 7.829112 3.751604 3.775078 9.121333 5.775497 18 H 2.466734 5.610086 7.610697 1.921563 5.949211 19 H 2.671100 3.550231 4.746085 4.110472 2.019668 20 H 4.502712 2.763551 3.498408 5.980394 2.138802 21 H 6.178613 2.780400 3.481613 7.604014 4.109397 22 H 7.034408 3.473902 2.740557 8.415581 4.193323 23 H 2.166695 5.193200 6.013878 2.809280 3.138793 24 H 2.165865 4.228818 4.804169 2.768657 2.591440 25 H 1.099753 4.561563 6.355675 2.121017 4.010230 26 H 1.098426 3.346220 5.174146 2.121204 3.553307 27 H 6.516400 3.487883 1.093343 7.660649 3.416767 28 H 3.949709 1.096980 3.496622 5.253990 3.318383 29 H 4.980002 1.092475 2.779058 6.055654 4.060974 30 H 3.420382 1.094867 2.766361 4.506640 2.752580 31 H 6.433751 2.800005 1.093326 7.480200 4.143491 32 H 5.263903 2.749570 1.092656 6.229765 2.877528 16 17 18 19 20 16 H 0.000000 17 H 5.572447 0.000000 18 H 8.207497 9.132161 0.000000 19 H 3.509314 6.450909 4.873060 0.000000 20 H 2.311073 4.512461 6.515695 2.209400 0.000000 21 H 3.870693 2.303461 7.726439 4.388460 2.379004 22 H 3.410128 2.270636 8.846147 5.162919 3.036264 23 H 5.075449 8.574350 4.387382 2.537071 4.547795 24 H 4.983245 7.752912 4.371480 2.954630 4.404544 25 H 6.004687 7.994720 2.499967 2.528575 4.475719 26 H 5.874844 7.029381 2.496533 2.890212 4.255871 27 H 3.437179 4.056695 8.510085 5.184939 3.765929 28 H 4.651159 3.984414 5.218911 3.185078 2.535262 29 H 5.387128 3.383303 6.065149 4.620973 3.734949 30 H 4.734297 4.783025 4.909006 3.350486 3.212169 31 H 4.819130 3.382343 8.026124 5.626455 4.317048 32 H 4.131386 4.788575 7.120131 4.624301 3.883199 21 22 23 24 25 21 H 0.000000 22 H 1.773138 0.000000 23 H 6.729994 7.227913 0.000000 24 H 6.262896 6.564439 1.758798 0.000000 25 H 6.170321 7.219817 2.501413 3.071798 0.000000 26 H 5.574022 6.483246 3.069855 2.532882 1.760862 27 H 3.798217 2.587054 6.440169 5.347970 7.062168 28 H 2.606081 3.803664 5.118005 4.483325 4.067921 29 H 3.112472 3.734090 6.171486 5.077531 5.388445 30 H 3.798011 4.337233 4.483380 3.318252 4.008280 31 H 3.748889 3.012941 6.915913 5.606902 7.031965 32 H 4.342208 3.774738 5.437917 4.043530 5.990916 26 27 28 29 30 26 H 0.000000 27 H 6.033863 0.000000 28 H 3.142765 4.352832 0.000000 29 H 4.019075 3.800370 1.769219 0.000000 30 H 2.574925 3.761197 1.772918 1.762616 0.000000 31 H 5.697454 1.772967 3.811206 2.607599 3.148286 32 H 4.723529 1.765614 3.767995 3.088416 2.537464 31 32 31 H 0.000000 32 H 1.764523 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.625204 -1.848738 -0.631368 2 8 0 3.978698 2.076540 0.044428 3 8 0 -4.778211 1.669935 -0.150964 4 8 0 -4.661477 -0.286282 0.798715 5 8 0 0.307743 -2.016934 0.953489 6 7 0 -0.795844 -1.035227 -0.757778 7 6 0 2.199646 0.411086 0.155611 8 6 0 1.636500 -0.810552 -0.620857 9 6 0 3.474011 0.889922 -0.574604 10 6 0 -2.114319 -0.966595 -0.190143 11 6 0 -2.789319 0.375543 -0.534159 12 6 0 1.165599 1.563132 0.152517 13 6 0 2.560912 0.048166 1.615713 14 6 0 -4.139609 0.554621 0.086393 15 6 0 0.334046 -1.344903 -0.076587 16 1 0 2.244853 -2.601781 -1.113199 17 1 0 4.797970 2.303230 -0.424257 18 1 0 -4.329806 2.294335 -0.707095 19 1 0 -0.705853 -0.801870 -1.720602 20 1 0 1.481100 -0.492216 -1.667707 21 1 0 3.247738 1.100680 -1.631149 22 1 0 4.239899 0.105811 -0.549543 23 1 0 -2.734868 -1.790292 -0.561789 24 1 0 -2.053641 -1.076782 0.894303 25 1 0 -2.890103 0.468432 -1.625337 26 1 0 -2.141150 1.200992 -0.210042 27 1 0 3.234091 -0.812682 1.649904 28 1 0 0.866247 1.833578 -0.867588 29 1 0 1.585064 2.454319 0.625100 30 1 0 0.262449 1.292223 0.708991 31 1 0 3.054685 0.890959 2.106887 32 1 0 1.671775 -0.201038 2.199862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0376214 0.2511975 0.2222009 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1067.8076666610 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.041406445 A.U. after 13 cycles Convg = 0.9350D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041600080 RMS 0.005343265 Step number 3 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00227 0.00230 0.00230 0.00230 0.00252 Eigenvalues --- 0.01239 0.01300 0.01331 0.01411 0.01696 Eigenvalues --- 0.02007 0.02020 0.02215 0.02441 0.04009 Eigenvalues --- 0.04110 0.04373 0.04550 0.04768 0.04822 Eigenvalues --- 0.04986 0.05077 0.05331 0.05387 0.05436 Eigenvalues --- 0.05471 0.05480 0.05585 0.05674 0.05735 Eigenvalues --- 0.08442 0.09392 0.09846 0.11545 0.12856 Eigenvalues --- 0.13079 0.13790 0.14208 0.14542 0.15659 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16131 0.18530 Eigenvalues --- 0.20145 0.21491 0.21931 0.21982 0.22539 Eigenvalues --- 0.24349 0.24999 0.25000 0.25654 0.26238 Eigenvalues --- 0.26405 0.26439 0.27136 0.27536 0.34168 Eigenvalues --- 0.34198 0.34392 0.34435 0.34498 0.34514 Eigenvalues --- 0.34575 0.34578 0.34586 0.34608 0.34619 Eigenvalues --- 0.34670 0.34714 0.36630 0.37794 0.41241 Eigenvalues --- 0.41494 0.45889 0.51212 0.51431 0.61826 Eigenvalues --- 0.67169 0.73575 0.85097 0.93739 0.98639 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.97399 -1.97399 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.19857104 RMS(Int)= 0.01196160 Iteration 2 RMS(Cart)= 0.02519666 RMS(Int)= 0.00018201 Iteration 3 RMS(Cart)= 0.00045581 RMS(Int)= 0.00010729 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70929 -0.00350 -0.00229 -0.01127 -0.01356 2.69573 R2 1.83595 -0.00232 -0.00355 0.00082 -0.00272 1.83323 R3 2.70302 -0.00070 -0.00018 -0.00353 -0.00371 2.69931 R4 1.83436 -0.00231 -0.00327 0.00047 -0.00281 1.83155 R5 2.46975 0.04160 0.02785 0.01577 0.04363 2.51337 R6 1.79298 0.02275 0.01768 0.00654 0.02423 1.81720 R7 2.30428 -0.01182 -0.01084 -0.00378 -0.01462 2.28966 R8 2.32473 -0.00508 -0.00469 -0.00279 -0.00748 2.31725 R9 2.71575 0.01095 0.01539 0.00210 0.01749 2.73324 R10 2.56096 0.01694 0.01769 0.00038 0.01807 2.57903 R11 1.87986 0.01594 0.01544 0.00275 0.01820 1.89806 R12 2.93513 -0.00293 -0.01185 0.01388 0.00203 2.93715 R13 2.91931 -0.00300 -0.00946 0.00953 0.00008 2.91939 R14 2.92540 -0.00374 -0.00818 -0.00038 -0.00856 2.91684 R15 2.92396 -0.00403 -0.00835 -0.00130 -0.00965 2.91431 R16 2.85227 0.01440 0.02187 0.00774 0.02960 2.88187 R17 2.08845 0.00168 0.00336 -0.00146 0.00189 2.09035 R18 2.08034 0.00208 0.00387 0.00024 0.00411 2.08445 R19 2.07185 0.00080 0.00131 -0.00036 0.00095 2.07280 R20 2.91245 -0.00318 -0.00702 -0.00293 -0.00994 2.90251 R21 2.07154 0.00059 0.00131 -0.00113 0.00018 2.07172 R22 2.06305 -0.00069 -0.00160 0.00080 -0.00079 2.06225 R23 2.82856 0.01363 0.02181 0.00582 0.02764 2.85620 R24 2.07823 0.00123 0.00208 -0.00029 0.00179 2.08002 R25 2.07572 0.00080 0.00164 -0.00108 0.00056 2.07628 R26 2.07299 0.00106 0.00208 -0.00010 0.00197 2.07497 R27 2.06448 -0.00006 -0.00000 -0.00046 -0.00046 2.06402 R28 2.06900 0.00059 0.00154 -0.00121 0.00033 2.06933 R29 2.06612 0.00006 0.00054 -0.00103 -0.00049 2.06563 R30 2.06609 0.00040 0.00017 0.00059 0.00075 2.06684 R31 2.06482 0.00036 0.00047 0.00023 0.00070 2.06552 A1 1.87018 0.00300 0.00913 0.00559 0.01473 1.88490 A2 1.85727 0.00232 0.00862 0.00586 0.01447 1.87174 A3 2.02320 -0.01103 -0.05532 -0.00439 -0.05970 1.96350 A4 2.18620 -0.00576 -0.01429 -0.00967 -0.02418 2.16202 A5 2.04214 0.00308 0.00930 0.00715 0.01623 2.05838 A6 2.05407 0.00271 0.00573 0.00318 0.00869 2.06277 A7 1.88240 -0.00189 -0.01794 0.00337 -0.01456 1.86784 A8 1.91999 0.00041 -0.00143 0.00567 0.00430 1.92429 A9 1.95187 -0.00023 -0.00192 -0.00623 -0.00817 1.94370 A10 1.89590 0.00066 0.00537 0.00177 0.00701 1.90291 A11 1.90302 0.00087 0.00596 -0.00113 0.00458 1.90760 A12 1.90964 0.00019 0.01011 -0.00320 0.00683 1.91647 A13 1.89989 -0.00517 -0.02156 0.00491 -0.01669 1.88320 A14 1.91917 0.00425 0.00589 0.00005 0.00535 1.92452 A15 1.87403 0.00286 0.03521 -0.01207 0.02313 1.89716 A16 1.99441 -0.00153 -0.01204 0.00265 -0.00958 1.98482 A17 1.87336 0.00021 -0.00220 0.00428 0.00225 1.87561 A18 1.89886 -0.00041 -0.00144 -0.00080 -0.00253 1.89633 A19 1.92158 -0.00646 -0.01970 0.00727 -0.01245 1.90913 A20 1.90610 0.00391 0.01198 0.00328 0.01502 1.92111 A21 1.91446 0.00435 0.02097 -0.01110 0.00965 1.92411 A22 1.92137 -0.00066 -0.00897 0.00508 -0.00387 1.91750 A23 1.92173 -0.00119 -0.00629 -0.00422 -0.01044 1.91129 A24 1.87805 0.00030 0.00329 -0.00052 0.00248 1.88053 A25 1.93396 0.00035 -0.00014 0.00541 0.00516 1.93912 A26 1.92790 0.00244 0.01906 -0.01004 0.00894 1.93683 A27 1.91404 -0.00346 -0.02369 -0.00481 -0.02843 1.88561 A28 1.90789 -0.00117 0.00267 0.00225 0.00472 1.91261 A29 1.91130 0.00258 0.00782 0.00608 0.01382 1.92512 A30 1.86753 -0.00075 -0.00570 0.00109 -0.00458 1.86295 A31 1.98968 -0.00648 -0.01745 -0.00605 -0.02345 1.96624 A32 1.91257 0.00286 0.00900 0.00434 0.01325 1.92583 A33 1.90722 0.00140 0.00456 0.00252 0.00710 1.91432 A34 1.89502 0.00139 0.00138 -0.00241 -0.00095 1.89407 A35 1.89662 0.00281 0.00849 0.00019 0.00873 1.90535 A36 1.85811 -0.00170 -0.00536 0.00187 -0.00359 1.85452 A37 1.94723 0.00042 0.00120 0.00053 0.00171 1.94894 A38 1.92809 -0.00256 -0.01156 0.00197 -0.00962 1.91847 A39 1.94534 -0.00084 0.00018 -0.00413 -0.00395 1.94139 A40 1.88171 0.00066 0.00017 -0.00159 -0.00145 1.88026 A41 1.88445 0.00059 0.00386 -0.00028 0.00358 1.88803 A42 1.87414 0.00191 0.00673 0.00364 0.01035 1.88449 A43 1.93686 -0.00041 -0.00261 -0.00175 -0.00442 1.93244 A44 1.92685 -0.00338 -0.01155 -0.00111 -0.01270 1.91415 A45 1.94764 -0.00101 -0.00248 -0.00123 -0.00372 1.94392 A46 1.89106 0.00170 0.00416 0.00163 0.00571 1.89677 A47 1.88045 0.00040 -0.00130 0.00128 -0.00005 1.88041 A48 1.87878 0.00297 0.01480 0.00139 0.01620 1.89499 A49 2.07771 0.00652 -0.00055 0.01419 0.01363 2.09134 A50 2.05737 -0.00764 -0.01208 -0.01091 -0.02299 2.03438 A51 2.14810 0.00112 0.01264 -0.00328 0.00936 2.15746 A52 2.12691 0.00436 0.00591 0.00550 0.01140 2.13831 A53 2.11039 0.00541 0.01576 0.00493 0.02067 2.13106 A54 2.04576 -0.00977 -0.02165 -0.01031 -0.03197 2.01378 D1 3.13105 -0.00182 -0.04622 -0.05308 -0.09915 3.03191 D2 0.93395 0.00080 -0.01964 -0.05988 -0.07926 0.85470 D3 -1.12934 -0.00271 -0.04065 -0.05194 -0.09301 -1.22235 D4 3.09247 -0.00050 -0.00445 -0.02690 -0.03138 3.06109 D5 -1.07917 -0.00287 -0.02022 -0.01399 -0.03452 -1.11369 D6 0.97511 0.00231 0.00218 -0.01915 -0.01663 0.95848 D7 3.13673 -0.00010 0.00047 -0.00320 -0.00274 3.13399 D8 -0.00206 -0.00014 -0.00230 -0.00214 -0.00442 -0.00648 D9 2.23627 0.00029 -0.00880 -0.00113 -0.00992 2.22634 D10 -1.92993 0.00068 0.00699 -0.00143 0.00570 -1.92424 D11 0.12422 -0.00088 -0.00269 -0.00904 -0.01178 0.11244 D12 -0.86216 -0.00062 -0.02645 -0.01989 -0.04640 -0.90856 D13 1.25482 -0.00023 -0.01065 -0.02019 -0.03078 1.22404 D14 -2.97421 -0.00180 -0.02034 -0.02781 -0.04826 -3.02247 D15 0.43470 -0.00759 -0.11340 -0.09065 -0.20401 0.23068 D16 -2.68952 -0.00765 -0.11491 -0.09803 -0.21287 -2.90240 D17 -2.75033 -0.00666 -0.09554 -0.07168 -0.16728 -2.91761 D18 0.40864 -0.00673 -0.09704 -0.07907 -0.17614 0.23249 D19 1.05156 0.00001 0.06529 -0.13094 -0.06576 0.98579 D20 -3.07884 0.00053 0.04718 -0.12525 -0.07787 3.12647 D21 -0.97167 -0.00081 0.03602 -0.12155 -0.08549 -1.05716 D22 3.11663 -0.00007 0.06028 -0.12364 -0.06349 3.05314 D23 -1.01376 0.00044 0.04217 -0.11795 -0.07560 -1.08936 D24 1.09340 -0.00089 0.03102 -0.11425 -0.08321 1.01019 D25 -1.04073 0.00030 0.07085 -0.12797 -0.05735 -1.09808 D26 1.11206 0.00082 0.05274 -0.12229 -0.06947 1.04260 D27 -3.06396 -0.00052 0.04158 -0.11859 -0.07708 -3.14104 D28 3.06738 0.00018 -0.06129 0.13416 0.07288 3.14025 D29 0.96501 -0.00012 -0.05751 0.12219 0.06464 1.02965 D30 -1.10280 0.00065 -0.05206 0.12231 0.07029 -1.03252 D31 0.98691 0.00040 -0.05239 0.12450 0.07214 1.05905 D32 -1.11546 0.00010 -0.04861 0.11253 0.06390 -1.05155 D33 3.09992 0.00087 -0.04316 0.11264 0.06955 -3.11372 D34 -1.09293 -0.00072 -0.07096 0.12798 0.05699 -1.03594 D35 3.08788 -0.00103 -0.06718 0.11601 0.04876 3.13664 D36 1.02007 -0.00026 -0.06172 0.11612 0.05440 1.07448 D37 -0.96764 0.00036 0.03838 -0.01179 0.02662 -0.94102 D38 -3.06054 0.00097 0.04519 -0.01145 0.03374 -3.02680 D39 1.14051 0.00081 0.04427 -0.01464 0.02964 1.17015 D40 1.08910 -0.00131 0.01904 -0.00342 0.01562 1.10472 D41 -1.00380 -0.00070 0.02584 -0.00308 0.02274 -0.98106 D42 -3.08594 -0.00085 0.02492 -0.00627 0.01863 -3.06730 D43 -3.11840 0.00025 0.03502 -0.00559 0.02944 -3.08896 D44 1.07188 0.00086 0.04183 -0.00526 0.03656 1.10844 D45 -1.01025 0.00070 0.04091 -0.00845 0.03245 -0.97780 D46 0.93668 -0.00082 -0.01013 0.01809 0.00793 0.94461 D47 3.03371 -0.00118 -0.01431 0.01827 0.00397 3.03767 D48 -1.16083 -0.00036 -0.00500 0.01848 0.01345 -1.14738 D49 -1.14347 0.00111 0.00948 0.01851 0.02801 -1.11546 D50 0.95356 0.00074 0.00529 0.01868 0.02404 0.97760 D51 3.04221 0.00156 0.01460 0.01889 0.03353 3.07574 D52 3.06844 -0.00032 -0.00622 0.01890 0.01264 3.08108 D53 -1.11771 -0.00069 -0.01040 0.01908 0.00867 -1.10904 D54 0.97093 0.00013 -0.00109 0.01929 0.01816 0.98909 D55 0.82007 -0.00430 -0.05874 -0.01472 -0.07353 0.74654 D56 -2.33872 -0.00424 -0.05736 -0.00741 -0.06481 -2.40352 D57 -1.32228 0.00032 -0.02593 -0.02312 -0.04898 -1.37125 D58 1.80212 0.00038 -0.02454 -0.01581 -0.04025 1.76186 D59 2.86797 0.00134 -0.01408 -0.02974 -0.04387 2.82410 D60 -0.29082 0.00140 -0.01269 -0.02243 -0.03515 -0.32597 D61 -3.08554 0.00118 -0.02748 -0.03560 -0.06308 3.13456 D62 1.06999 0.00175 -0.02389 -0.03150 -0.05529 1.01470 D63 -0.95980 0.00139 -0.02507 -0.03765 -0.06272 -1.02252 D64 1.06891 -0.00132 -0.05288 -0.02805 -0.08095 0.98796 D65 -1.05874 -0.00075 -0.04929 -0.02395 -0.07317 -1.13190 D66 -3.08853 -0.00111 -0.05047 -0.03010 -0.08060 3.11406 D67 -0.97187 -0.00122 -0.05200 -0.03414 -0.08621 -1.05808 D68 -3.09953 -0.00065 -0.04842 -0.03004 -0.07842 3.10524 D69 1.15387 -0.00101 -0.04959 -0.03619 -0.08585 1.06802 D70 3.13642 -0.00029 0.00150 -0.00587 -0.00444 3.13199 D71 -0.00224 -0.00034 -0.00133 -0.00479 -0.00620 -0.00844 D72 -1.00946 0.00001 0.00220 -0.00618 -0.00393 -1.01339 D73 2.13506 -0.00004 -0.00063 -0.00510 -0.00569 2.12938 D74 1.00484 0.00024 0.00111 -0.00515 -0.00402 1.00081 D75 -2.13383 0.00019 -0.00173 -0.00407 -0.00578 -2.13961 Item Value Threshold Converged? Maximum Force 0.041600 0.002500 NO RMS Force 0.005343 0.001667 NO Maximum Displacement 0.784157 0.010000 NO RMS Displacement 0.211594 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.110553 0.000000 3 O 8.308908 9.182528 0.000000 4 O 7.590011 9.359987 2.199994 0.000000 5 O 2.821734 5.569404 6.295438 5.210834 0.000000 6 N 3.540343 5.755062 4.874806 4.235772 2.272747 7 C 2.411144 2.427323 7.303196 7.148066 3.220045 8 C 1.426516 3.761620 7.042771 6.563639 2.411814 9 C 2.790651 1.428413 8.631408 8.593268 4.568189 10 C 4.841787 6.950192 3.751644 2.803761 2.846574 11 C 5.916663 7.226996 2.418920 2.404176 4.103421 12 C 3.773824 2.894970 6.293005 6.559935 3.869958 13 C 2.942086 2.885973 7.742915 7.403284 3.120116 14 C 7.266469 8.617738 1.330020 1.211633 5.130711 15 C 2.422348 4.997778 5.960002 5.188437 1.226235 16 H 0.970103 5.056861 8.339146 7.432149 2.823164 17 H 4.589642 0.969217 10.069198 10.262786 6.369392 18 H 8.158971 8.675484 0.961622 3.009116 6.389701 19 H 3.705203 5.681054 5.067849 4.727331 3.143208 20 H 2.066482 4.007113 7.005059 6.701151 3.263288 21 H 3.131149 2.082917 8.603243 8.684407 5.042964 22 H 2.400635 2.080327 9.393994 9.141456 4.650909 23 H 5.324053 7.839946 4.017405 2.716439 3.435641 24 H 4.925056 7.066128 4.045076 2.783761 2.429335 25 H 6.124057 7.325362 2.687378 3.103854 4.745287 26 H 5.813896 6.542484 2.691759 3.112851 4.085249 27 H 2.581439 3.307951 8.549264 7.986219 3.185200 28 H 4.050232 3.325658 6.175392 6.604624 4.390668 29 H 4.568598 2.513425 6.857713 7.324721 4.767631 30 H 4.162709 3.870038 5.365572 5.596931 3.455009 31 H 3.886310 2.497877 8.248838 8.113526 4.163505 32 H 3.420800 3.865740 7.011545 6.564904 2.583265 6 7 8 9 10 6 N 0.000000 7 C 3.419562 0.000000 8 C 2.443873 1.554275 0.000000 9 C 4.682896 1.544873 2.491589 0.000000 10 C 1.446369 4.618819 3.812330 5.996795 0.000000 11 C 2.459846 5.135773 4.674286 6.474121 1.535940 12 C 3.361745 1.543525 2.541507 2.514763 4.330421 13 C 4.166102 1.542189 2.557473 2.517870 5.107264 14 C 3.807136 6.534078 6.090463 7.924399 2.536152 15 C 1.364763 2.578488 1.525020 3.888456 2.480934 16 H 3.480162 3.257157 1.957344 3.701219 4.706758 17 H 6.542928 3.261264 4.434856 1.949489 7.796358 18 H 4.816372 6.957725 6.821366 8.199114 3.922651 19 H 1.004409 3.539180 2.553968 4.572113 2.112348 20 H 2.498102 2.161327 1.106164 2.689249 3.940787 21 H 4.691587 2.182068 2.708397 1.103042 6.060377 22 H 5.113499 2.172918 2.701988 1.096879 6.461785 23 H 2.104506 5.484090 4.462261 6.783755 1.096308 24 H 2.064072 4.709065 4.027449 6.187879 1.091297 25 H 2.714042 5.364391 4.846505 6.536252 2.178537 26 H 2.706485 4.615273 4.488714 5.966386 2.168659 27 H 4.619446 2.183132 2.762577 2.794847 5.608455 28 H 3.322519 2.199905 2.756785 2.801796 4.353838 29 H 4.426555 2.173532 3.489486 2.715253 5.297454 30 H 2.918683 2.192232 2.854555 3.481396 3.585220 31 H 5.083957 2.170310 3.500700 2.714524 5.970004 32 H 3.814251 2.191341 2.864417 3.483074 4.490636 11 12 13 14 15 11 C 0.000000 12 C 4.372448 0.000000 13 C 5.715165 2.524664 0.000000 14 C 1.511434 5.747841 6.936042 0.000000 15 C 3.596497 3.078208 3.072747 4.873503 0.000000 16 H 5.931783 4.483728 3.777939 7.218968 2.499551 17 H 8.094529 3.786365 3.731353 9.511171 5.779734 18 H 2.418703 5.810568 7.504482 1.916394 5.908715 19 H 2.716185 3.348868 4.594028 4.145423 2.041183 20 H 4.647504 2.728506 3.492871 6.127196 2.151343 21 H 6.450333 2.752045 3.480869 7.946514 4.150906 22 H 7.143790 3.470418 2.759483 8.581350 4.134743 23 H 2.165608 5.305938 6.017910 2.757691 3.145145 24 H 2.170979 4.553492 4.857286 2.797575 2.549669 25 H 1.100698 4.515073 6.197339 2.133765 4.003138 26 H 1.098722 3.656497 5.111879 2.140598 3.578472 27 H 6.432001 3.482843 1.093086 7.638558 3.347391 28 H 4.260685 1.098025 3.494549 5.701002 3.372920 29 H 5.179076 1.092231 2.788438 6.462422 4.101380 30 H 3.525093 1.095042 2.748907 4.806739 2.808807 31 H 6.388162 2.785372 1.093725 7.571801 4.097731 32 H 5.096093 2.755004 1.093025 6.179085 2.798511 16 17 18 19 20 16 H 0.000000 17 H 5.510505 0.000000 18 H 8.269060 9.537220 0.000000 19 H 3.650673 6.394928 4.874246 0.000000 20 H 2.370451 4.572660 6.704897 2.159300 0.000000 21 H 3.889731 2.338731 8.112208 4.346810 2.434104 22 H 3.298860 2.282744 9.033827 5.072101 3.027708 23 H 4.996491 8.643782 4.332128 2.559461 4.479071 24 H 4.826138 7.952152 4.340608 2.962593 4.429561 25 H 6.116791 8.127707 2.447124 2.552211 4.563115 26 H 6.006098 7.441099 2.442587 2.991811 4.559960 27 H 3.382509 3.973824 8.379552 5.080532 3.772820 28 H 4.650709 4.065915 5.608740 2.986298 2.483944 29 H 5.371500 3.397535 6.302099 4.414470 3.698277 30 H 4.749571 4.800770 4.953896 3.129325 3.175672 31 H 4.778566 3.329578 7.937158 5.448891 4.309612 32 H 4.083123 4.759117 6.864626 4.433127 3.848095 21 22 23 24 25 21 H 0.000000 22 H 1.776911 0.000000 23 H 6.767383 7.162417 0.000000 24 H 6.437554 6.582667 1.755555 0.000000 25 H 6.326239 7.251812 2.540083 3.082376 0.000000 26 H 6.027206 6.726136 3.072799 2.513347 1.759491 27 H 3.797611 2.587213 6.405190 5.301161 6.926472 28 H 2.585199 3.794433 5.224762 4.825995 4.131011 29 H 3.048274 3.734563 6.310593 5.447062 5.329188 30 H 3.778924 4.328155 4.636670 3.702838 3.858755 31 H 3.735484 3.059081 6.939634 5.713097 6.855545 32 H 4.337096 3.779892 5.433689 4.069083 5.736143 26 27 28 29 30 26 H 0.000000 27 H 5.950269 0.000000 28 H 3.675404 4.345467 0.000000 29 H 4.325877 3.800113 1.768930 0.000000 30 H 2.716351 3.748727 1.776210 1.769240 0.000000 31 H 5.646917 1.776730 3.803848 2.603216 3.112186 32 H 4.489499 1.765674 3.764274 3.121947 2.525642 31 32 31 H 0.000000 32 H 1.775542 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.574804 -1.889510 -0.529833 2 8 0 4.251867 1.813286 0.081242 3 8 0 -4.928705 1.638363 0.008145 4 8 0 -4.807978 -0.492262 0.542779 5 8 0 0.192202 -1.891599 0.981917 6 7 0 -0.793002 -0.823533 -0.765650 7 6 0 2.269986 0.412372 0.119816 8 6 0 1.645860 -0.809873 -0.609810 9 6 0 3.632439 0.692861 -0.552256 10 6 0 -2.150783 -0.867840 -0.269213 11 6 0 -2.837280 0.498533 -0.413639 12 6 0 1.364081 1.651480 -0.042713 13 6 0 2.491243 0.119691 1.617724 14 6 0 -4.263554 0.489278 0.086450 15 6 0 0.292972 -1.234358 -0.048389 16 1 0 2.147720 -2.680099 -0.895440 17 1 0 5.131563 1.915821 -0.312462 18 1 0 -4.395748 2.347517 -0.363034 19 1 0 -0.641861 -0.463673 -1.691120 20 1 0 1.516294 -0.531492 -1.672502 21 1 0 3.485466 0.898562 -1.625936 22 1 0 4.272708 -0.193595 -0.466257 23 1 0 -2.736314 -1.630742 -0.795545 24 1 0 -2.117363 -1.165755 0.780101 25 1 0 -2.838255 0.816775 -1.467326 26 1 0 -2.266883 1.259290 0.136894 27 1 0 3.080677 -0.791175 1.750865 28 1 0 1.142806 1.856198 -1.098549 29 1 0 1.860857 2.532351 0.369898 30 1 0 0.414229 1.520444 0.486180 31 1 0 3.026097 0.953802 2.080784 32 1 0 1.541725 -0.018588 2.141173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1353832 0.2382826 0.2140251 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1063.8572878444 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.051747019 A.U. after 14 cycles Convg = 0.8036D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022497004 RMS 0.002550875 Step number 4 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00226 0.00230 0.00230 0.00231 0.00282 Eigenvalues --- 0.01074 0.01301 0.01333 0.01411 0.01682 Eigenvalues --- 0.01987 0.02021 0.02213 0.02433 0.04008 Eigenvalues --- 0.04222 0.04370 0.04501 0.04868 0.04932 Eigenvalues --- 0.05056 0.05165 0.05346 0.05421 0.05443 Eigenvalues --- 0.05525 0.05538 0.05570 0.05719 0.05821 Eigenvalues --- 0.08322 0.09511 0.09686 0.11390 0.12917 Eigenvalues --- 0.12969 0.13729 0.14183 0.14605 0.15937 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16050 0.16342 0.18632 Eigenvalues --- 0.20074 0.21615 0.21954 0.22056 0.22547 Eigenvalues --- 0.24627 0.25001 0.25022 0.25783 0.26240 Eigenvalues --- 0.26404 0.26456 0.27363 0.27598 0.34168 Eigenvalues --- 0.34198 0.34393 0.34434 0.34502 0.34516 Eigenvalues --- 0.34577 0.34582 0.34589 0.34609 0.34623 Eigenvalues --- 0.34672 0.34714 0.36635 0.37807 0.41234 Eigenvalues --- 0.41488 0.46005 0.51223 0.51442 0.62308 Eigenvalues --- 0.68436 0.73534 0.84606 0.93741 0.98632 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.837 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.91282 -0.91282 Cosine: 0.991 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.19042014 RMS(Int)= 0.01778196 Iteration 2 RMS(Cart)= 0.04341592 RMS(Int)= 0.00044770 Iteration 3 RMS(Cart)= 0.00118379 RMS(Int)= 0.00007550 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00007550 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69573 -0.00243 -0.00917 -0.00696 -0.01613 2.67960 R2 1.83323 -0.00080 -0.00184 0.00039 -0.00145 1.83178 R3 2.69931 -0.00059 -0.00251 -0.00211 -0.00462 2.69469 R4 1.83155 -0.00097 -0.00190 -0.00020 -0.00209 1.82946 R5 2.51337 0.02250 0.02949 0.01560 0.04509 2.55846 R6 1.81720 0.00968 0.01637 0.00432 0.02070 1.83790 R7 2.28966 -0.00550 -0.00988 -0.00290 -0.01279 2.27687 R8 2.31725 -0.00226 -0.00505 -0.00138 -0.00643 2.31082 R9 2.73324 0.00493 0.01182 0.00314 0.01496 2.74820 R10 2.57903 0.00595 0.01221 -0.00037 0.01185 2.59087 R11 1.89806 0.00600 0.01230 0.00095 0.01325 1.91131 R12 2.93715 0.00027 0.00137 0.01170 0.01307 2.95022 R13 2.91939 -0.00145 0.00005 0.00111 0.00116 2.92055 R14 2.91684 -0.00170 -0.00579 -0.00146 -0.00725 2.90959 R15 2.91431 -0.00079 -0.00652 0.00373 -0.00279 2.91152 R16 2.88187 0.00727 0.02001 0.00905 0.02905 2.91092 R17 2.09035 0.00077 0.00128 0.00010 0.00138 2.09173 R18 2.08445 0.00075 0.00278 -0.00009 0.00269 2.08714 R19 2.07280 -0.00023 0.00064 -0.00232 -0.00168 2.07112 R20 2.90251 -0.00145 -0.00672 -0.00208 -0.00880 2.89371 R21 2.07172 0.00018 0.00012 -0.00051 -0.00039 2.07133 R22 2.06225 -0.00032 -0.00054 -0.00003 -0.00056 2.06169 R23 2.85620 0.00675 0.01868 0.00760 0.02628 2.88248 R24 2.08002 0.00036 0.00121 -0.00054 0.00067 2.08069 R25 2.07628 0.00029 0.00038 -0.00037 0.00001 2.07630 R26 2.07497 0.00042 0.00133 0.00003 0.00137 2.07634 R27 2.06402 0.00039 -0.00031 0.00154 0.00123 2.06524 R28 2.06933 0.00021 0.00022 -0.00039 -0.00017 2.06916 R29 2.06563 0.00017 -0.00033 0.00034 0.00001 2.06564 R30 2.06684 -0.00025 0.00051 -0.00153 -0.00102 2.06583 R31 2.06552 -0.00001 0.00047 -0.00053 -0.00006 2.06546 A1 1.88490 0.00133 0.00995 0.00303 0.01298 1.89788 A2 1.87174 0.00047 0.00978 -0.00192 0.00786 1.87960 A3 1.96350 -0.00362 -0.04035 0.00300 -0.03736 1.92614 A4 2.16202 -0.00248 -0.01634 -0.00458 -0.02128 2.14074 A5 2.05838 0.00142 0.01097 0.00408 0.01470 2.07307 A6 2.06277 0.00105 0.00588 0.00059 0.00611 2.06888 A7 1.86784 -0.00042 -0.00984 0.00418 -0.00572 1.86213 A8 1.92429 -0.00036 0.00291 -0.00703 -0.00416 1.92014 A9 1.94370 0.00031 -0.00552 0.01040 0.00489 1.94859 A10 1.90291 -0.00021 0.00474 -0.01250 -0.00782 1.89509 A11 1.90760 0.00024 0.00310 0.00240 0.00543 1.91303 A12 1.91647 0.00041 0.00462 0.00213 0.00675 1.92322 A13 1.88320 -0.00085 -0.01128 0.01369 0.00238 1.88558 A14 1.92452 0.00025 0.00362 -0.00991 -0.00642 1.91810 A15 1.89716 0.00154 0.01564 0.00516 0.02080 1.91796 A16 1.98482 0.00006 -0.00648 0.00517 -0.00137 1.98345 A17 1.87561 -0.00059 0.00152 -0.00447 -0.00299 1.87262 A18 1.89633 -0.00033 -0.00171 -0.00927 -0.01104 1.88529 A19 1.90913 -0.00360 -0.00841 -0.00534 -0.01381 1.89532 A20 1.92111 0.00161 0.01015 -0.00791 0.00200 1.92312 A21 1.92411 0.00267 0.00653 0.01453 0.02096 1.94508 A22 1.91750 -0.00062 -0.00261 -0.00956 -0.01223 1.90527 A23 1.91129 -0.00011 -0.00706 0.00668 -0.00033 1.91096 A24 1.88053 0.00012 0.00168 0.00175 0.00327 1.88380 A25 1.93912 0.00120 0.00349 0.00775 0.01121 1.95034 A26 1.93683 0.00049 0.00604 -0.00674 -0.00084 1.93599 A27 1.88561 -0.00178 -0.01921 -0.00587 -0.02508 1.86053 A28 1.91261 -0.00069 0.00319 0.00053 0.00361 1.91622 A29 1.92512 0.00066 0.00934 -0.00057 0.00882 1.93394 A30 1.86295 0.00007 -0.00310 0.00466 0.00142 1.86437 A31 1.96624 -0.00204 -0.01585 0.00096 -0.01486 1.95138 A32 1.92583 0.00092 0.00896 0.00004 0.00890 1.93473 A33 1.91432 0.00049 0.00480 0.00112 0.00590 1.92022 A34 1.89407 0.00042 -0.00064 -0.00165 -0.00222 1.89185 A35 1.90535 0.00086 0.00590 -0.00202 0.00392 1.90927 A36 1.85452 -0.00056 -0.00243 0.00155 -0.00097 1.85355 A37 1.94894 0.00009 0.00116 -0.00090 0.00024 1.94918 A38 1.91847 -0.00127 -0.00650 -0.00232 -0.00884 1.90963 A39 1.94139 0.00046 -0.00267 0.00666 0.00399 1.94538 A40 1.88026 0.00032 -0.00098 -0.00140 -0.00242 1.87784 A41 1.88803 -0.00010 0.00242 -0.00229 0.00013 1.88816 A42 1.88449 0.00054 0.00700 0.00004 0.00704 1.89153 A43 1.93244 -0.00016 -0.00298 -0.00084 -0.00386 1.92858 A44 1.91415 -0.00083 -0.00858 0.00433 -0.00428 1.90987 A45 1.94392 -0.00025 -0.00251 0.00102 -0.00150 1.94242 A46 1.89677 0.00038 0.00386 -0.00202 0.00179 1.89856 A47 1.88041 0.00002 -0.00003 -0.00149 -0.00154 1.87887 A48 1.89499 0.00088 0.01095 -0.00120 0.00975 1.90474 A49 2.09134 0.00243 0.00921 0.00245 0.01165 2.10299 A50 2.03438 -0.00314 -0.01554 -0.00392 -0.01948 2.01490 A51 2.15746 0.00071 0.00633 0.00148 0.00779 2.16525 A52 2.13831 0.00185 0.00771 0.00234 0.00983 2.14814 A53 2.13106 0.00149 0.01397 -0.00153 0.01223 2.14329 A54 2.01378 -0.00334 -0.02161 -0.00057 -0.02239 1.99139 D1 3.03191 -0.00133 -0.06702 -0.10638 -0.17341 2.85849 D2 0.85470 -0.00099 -0.05357 -0.11561 -0.16915 0.68555 D3 -1.22235 -0.00167 -0.06287 -0.10159 -0.16449 -1.38683 D4 3.06109 0.00021 -0.02121 -0.00257 -0.02381 3.03728 D5 -1.11369 -0.00183 -0.02333 -0.02275 -0.04622 -1.15991 D6 0.95848 0.00097 -0.01124 -0.01652 -0.02758 0.93090 D7 3.13399 -0.00003 -0.00185 0.00182 -0.00002 3.13397 D8 -0.00648 -0.00018 -0.00299 -0.00754 -0.01054 -0.01702 D9 2.22634 -0.00014 -0.00671 -0.01882 -0.02552 2.20083 D10 -1.92424 0.00015 0.00385 -0.01745 -0.01357 -1.93781 D11 0.11244 -0.00054 -0.00796 -0.01906 -0.02689 0.08555 D12 -0.90856 -0.00067 -0.03136 -0.03501 -0.06648 -0.97504 D13 1.22404 -0.00037 -0.02081 -0.03365 -0.05453 1.16951 D14 -3.02247 -0.00107 -0.03262 -0.03525 -0.06785 -3.09032 D15 0.23068 -0.00397 -0.13790 -0.06817 -0.20601 0.02467 D16 -2.90240 -0.00440 -0.14388 -0.09892 -0.24269 3.13810 D17 -2.91761 -0.00344 -0.11307 -0.05193 -0.16511 -3.08272 D18 0.23249 -0.00386 -0.11906 -0.08268 -0.20179 0.03070 D19 0.98579 0.00103 -0.04445 0.15805 0.11359 1.09938 D20 3.12647 0.00076 -0.05264 0.15879 0.10621 -3.05050 D21 -1.05716 -0.00003 -0.05778 0.14725 0.08950 -0.96766 D22 3.05314 0.00033 -0.04291 0.14167 0.09872 -3.13132 D23 -1.08936 0.00007 -0.05110 0.14240 0.09134 -0.99802 D24 1.01019 -0.00072 -0.05624 0.13087 0.07463 1.08483 D25 -1.09808 0.00081 -0.03877 0.14659 0.10776 -0.99033 D26 1.04260 0.00055 -0.04695 0.14733 0.10038 1.14297 D27 -3.14104 -0.00025 -0.05210 0.13579 0.08367 -3.05737 D28 3.14025 -0.00127 0.04926 -0.22311 -0.17380 2.96645 D29 1.02965 -0.00060 0.04369 -0.20398 -0.16032 0.86933 D30 -1.03252 -0.00030 0.04751 -0.20442 -0.15688 -1.18940 D31 1.05905 -0.00049 0.04876 -0.21032 -0.16153 0.89752 D32 -1.05155 0.00018 0.04319 -0.19119 -0.14805 -1.19960 D33 -3.11372 0.00048 0.04701 -0.19163 -0.14461 3.02486 D34 -1.03594 -0.00101 0.03852 -0.20681 -0.16826 -1.20420 D35 3.13664 -0.00033 0.03296 -0.18768 -0.15478 2.98187 D36 1.07448 -0.00004 0.03677 -0.18812 -0.15134 0.92314 D37 -0.94102 0.00027 0.01799 0.00742 0.02541 -0.91561 D38 -3.02680 0.00065 0.02281 0.01128 0.03407 -2.99272 D39 1.17015 0.00051 0.02003 0.00851 0.02854 1.19869 D40 1.10472 -0.00057 0.01056 0.00102 0.01160 1.11632 D41 -0.98106 -0.00019 0.01537 0.00489 0.02026 -0.96080 D42 -3.06730 -0.00032 0.01260 0.00211 0.01473 -3.05258 D43 -3.08896 -0.00015 0.01990 -0.00241 0.01749 -3.07148 D44 1.10844 0.00023 0.02471 0.00146 0.02615 1.13459 D45 -0.97780 0.00010 0.02193 -0.00132 0.02061 -0.95718 D46 0.94461 -0.00011 0.00536 -0.00577 -0.00042 0.94419 D47 3.03767 -0.00026 0.00268 -0.00603 -0.00334 3.03433 D48 -1.14738 0.00013 0.00909 -0.00401 0.00507 -1.14231 D49 -1.11546 0.00006 0.01893 -0.01873 0.00022 -1.11524 D50 0.97760 -0.00009 0.01625 -0.01898 -0.00270 0.97490 D51 3.07574 0.00030 0.02266 -0.01697 0.00571 3.08144 D52 3.08108 -0.00008 0.00854 -0.00619 0.00233 3.08342 D53 -1.10904 -0.00024 0.00586 -0.00645 -0.00059 -1.10963 D54 0.98909 0.00016 0.01227 -0.00443 0.00782 0.99692 D55 0.74654 -0.00203 -0.04970 -0.07771 -0.12744 0.61910 D56 -2.40352 -0.00160 -0.04380 -0.04709 -0.09089 -2.49441 D57 -1.37125 -0.00115 -0.03310 -0.09176 -0.12485 -1.49610 D58 1.76186 -0.00073 -0.02721 -0.06114 -0.08830 1.67357 D59 2.82410 -0.00020 -0.02965 -0.08293 -0.11262 2.71147 D60 -0.32597 0.00022 -0.02376 -0.05231 -0.07607 -0.40204 D61 3.13456 0.00046 -0.04264 -0.02722 -0.06986 3.06470 D62 1.01470 0.00068 -0.03737 -0.02579 -0.06308 0.95162 D63 -1.02252 0.00052 -0.04240 -0.02836 -0.07077 -1.09329 D64 0.98796 -0.00049 -0.05472 -0.02427 -0.07902 0.90894 D65 -1.13190 -0.00028 -0.04945 -0.02284 -0.07224 -1.20415 D66 3.11406 -0.00044 -0.05448 -0.02542 -0.07993 3.03413 D67 -1.05808 -0.00055 -0.05827 -0.02993 -0.08824 -1.14633 D68 3.10524 -0.00034 -0.05301 -0.02850 -0.08147 3.02377 D69 1.06802 -0.00049 -0.05803 -0.03107 -0.08916 0.97886 D70 3.13199 -0.00009 -0.00300 -0.00404 -0.00709 3.12490 D71 -0.00844 -0.00026 -0.00419 -0.01379 -0.01802 -0.02646 D72 -1.01339 0.00002 -0.00265 -0.00452 -0.00713 -1.02051 D73 2.12938 -0.00015 -0.00384 -0.01427 -0.01806 2.11131 D74 1.00081 0.00005 -0.00272 -0.00467 -0.00739 0.99343 D75 -2.13961 -0.00012 -0.00391 -0.01442 -0.01832 -2.15793 Item Value Threshold Converged? Maximum Force 0.022497 0.002500 NO RMS Force 0.002551 0.001667 NO Maximum Displacement 0.787688 0.010000 NO RMS Displacement 0.214968 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.210901 0.000000 3 O 8.379503 9.330848 0.000000 4 O 7.553662 9.505992 2.222645 0.000000 5 O 2.795317 5.694846 6.223488 5.209106 0.000000 6 N 3.560563 5.592063 4.902440 4.241471 2.281482 7 C 2.412217 2.413990 7.531660 7.355923 3.299295 8 C 1.417981 3.746843 7.192277 6.620344 2.430843 9 C 2.858356 1.425969 8.849041 8.730537 4.658155 10 C 4.818337 6.916820 3.761891 2.801332 2.830363 11 C 5.962561 7.233770 2.436029 2.415982 4.016985 12 C 3.768106 2.775017 6.562016 6.801815 3.877928 13 C 2.889337 2.977131 8.006416 7.770740 3.294293 14 C 7.286623 8.736242 1.353878 1.204867 5.074472 15 C 2.422886 4.987504 5.982929 5.204344 1.222832 16 H 0.969336 5.163502 8.315649 7.251671 2.637839 17 H 4.716277 0.968110 10.227476 10.390955 6.502684 18 H 8.223110 8.749081 0.972575 3.018166 6.244488 19 H 3.769554 5.321210 5.128333 4.730584 3.164767 20 H 2.074589 3.906358 7.210284 6.710087 3.257220 21 H 3.098388 2.083308 8.808273 8.692250 5.010780 22 H 2.565177 2.092210 9.632586 9.317671 4.810920 23 H 5.261073 7.694509 4.005261 2.646146 3.486505 24 H 4.826059 7.193988 4.088450 2.856882 2.352291 25 H 6.185887 7.099303 2.697198 3.106682 4.668985 26 H 5.933370 6.751842 2.701062 3.129812 3.945493 27 H 2.516198 3.446518 8.786078 8.319888 3.402310 28 H 4.061791 3.166243 6.394466 6.695320 4.332531 29 H 4.563368 2.356896 7.182524 7.651433 4.815600 30 H 4.137373 3.769128 5.660510 5.937407 3.448903 31 H 3.849955 2.610241 8.549666 8.539623 4.334712 32 H 3.330259 3.931700 7.282334 7.013240 2.749611 6 7 8 9 10 6 N 0.000000 7 C 3.378106 0.000000 8 C 2.444823 1.561191 0.000000 9 C 4.606930 1.545489 2.492367 0.000000 10 C 1.454287 4.688838 3.830705 6.010494 0.000000 11 C 2.471821 5.259135 4.774804 6.576925 1.531284 12 C 3.236682 1.539690 2.540366 2.505123 4.371682 13 C 4.203600 1.540711 2.566246 2.522007 5.285254 14 C 3.820615 6.733812 6.191736 8.085840 2.531158 15 C 1.371031 2.595965 1.540395 3.901617 2.479196 16 H 3.511402 3.249546 1.957934 3.792855 4.612828 17 H 6.398267 3.252854 4.434674 1.951858 7.763556 18 H 4.803911 7.123720 6.952810 8.383605 3.893130 19 H 1.011419 3.378610 2.536781 4.370006 2.134048 20 H 2.493173 2.165619 1.106896 2.642289 3.933841 21 H 4.525937 2.174641 2.619923 1.104465 5.965905 22 H 5.152256 2.172559 2.778693 1.095990 6.553689 23 H 2.110681 5.479428 4.410943 6.687146 1.096103 24 H 2.052272 4.859224 4.031801 6.284906 1.091000 25 H 2.707685 5.343102 4.904861 6.492075 2.181155 26 H 2.755498 4.880256 4.704166 6.259499 2.168881 27 H 4.694288 2.179041 2.767394 2.796500 5.789533 28 H 3.113202 2.197229 2.742125 2.796309 4.280797 29 H 4.307124 2.164174 3.484999 2.686340 5.366665 30 H 2.839702 2.191635 2.868322 3.475146 3.699633 31 H 5.091895 2.165479 3.506383 2.714485 6.148767 32 H 3.886328 2.188932 2.869210 3.485648 4.726366 11 12 13 14 15 11 C 0.000000 12 C 4.491570 0.000000 13 C 5.865633 2.526278 0.000000 14 C 1.525343 5.979830 7.217761 0.000000 15 C 3.593794 3.032083 3.148445 4.884758 0.000000 16 H 5.921539 4.470344 3.674320 7.132716 2.441601 17 H 8.116134 3.693712 3.790388 9.628987 5.784787 18 H 2.393414 6.012929 7.643975 1.922270 5.882885 19 H 2.772463 3.055969 4.506017 4.182420 2.056125 20 H 4.804344 2.761269 3.496920 6.243126 2.157058 21 H 6.527772 2.804882 3.473574 8.044381 4.064671 22 H 7.298284 3.458488 2.694575 8.777054 4.236452 23 H 2.164003 5.255259 6.173686 2.714790 3.148612 24 H 2.173010 4.725323 5.143590 2.834329 2.509892 25 H 1.101051 4.418142 6.187058 2.144519 3.986265 26 H 1.098729 3.982753 5.311521 2.155660 3.599504 27 H 6.578380 3.481019 1.093090 7.892549 3.453148 28 H 4.330751 1.098750 3.495221 5.839663 3.274127 29 H 5.312861 1.092879 2.796784 6.753041 4.073873 30 H 3.674856 1.094954 2.746602 5.100444 2.772261 31 H 6.540995 2.785352 1.093188 7.892143 4.158732 32 H 5.257498 2.761106 1.092992 6.498881 2.874211 16 17 18 19 20 16 H 0.000000 17 H 5.663166 0.000000 18 H 8.268341 9.636093 0.000000 19 H 3.825059 6.066113 4.912822 0.000000 20 H 2.451891 4.487200 6.941343 2.162039 0.000000 21 H 3.906289 2.361575 8.341844 4.075202 2.289631 22 H 3.498746 2.294752 9.234577 5.028790 3.071574 23 H 4.892013 8.488107 4.302363 2.562494 4.344640 24 H 4.562628 8.068045 4.326901 2.967466 4.398968 25 H 6.206517 7.929123 2.421520 2.587951 4.701590 26 H 6.034985 7.675359 2.404063 3.114334 4.895386 27 H 3.262399 4.079066 8.502320 5.054964 3.754382 28 H 4.678746 3.946779 5.820849 2.599145 2.509433 29 H 5.358203 3.263174 6.537059 4.100788 3.708128 30 H 4.694927 4.716882 5.141123 2.903669 3.246068 31 H 4.695836 3.389922 8.094960 5.302614 4.306814 32 H 3.913886 4.802457 6.979036 4.386727 3.870813 21 22 23 24 25 21 H 0.000000 22 H 1.779467 0.000000 23 H 6.513189 7.174708 0.000000 24 H 6.407061 6.715038 1.756080 0.000000 25 H 6.286729 7.302894 2.574019 3.085858 0.000000 26 H 6.359378 7.018397 3.072207 2.489549 1.759139 27 H 3.749689 2.520123 6.579547 5.554961 6.950797 28 H 2.648342 3.819978 5.022638 4.868986 4.004825 29 H 3.118647 3.669703 6.284070 5.686008 5.198556 30 H 3.819958 4.318902 4.692565 3.956133 3.776773 31 H 3.762395 2.948942 7.087905 6.038274 6.803618 32 H 4.328239 3.729312 5.680680 4.428672 5.738453 26 27 28 29 30 26 H 0.000000 27 H 6.122230 0.000000 28 H 4.022945 4.340815 0.000000 29 H 4.671613 3.802101 1.768476 0.000000 30 H 3.023290 3.747932 1.776810 1.774211 0.000000 31 H 5.866958 1.777438 3.807210 2.610801 3.102825 32 H 4.633670 1.764656 3.764753 3.145390 2.528494 31 32 31 H 0.000000 32 H 1.781281 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.499236 -1.980278 -0.426846 2 8 0 4.261259 1.833418 -0.139301 3 8 0 -5.058881 1.578192 0.227544 4 8 0 -4.915336 -0.635989 0.097380 5 8 0 0.072931 -1.866342 0.956577 6 7 0 -0.755144 -0.567107 -0.726111 7 6 0 2.372908 0.358066 0.151927 8 6 0 1.668984 -0.838733 -0.561853 9 6 0 3.697521 0.608738 -0.603784 10 6 0 -2.155755 -0.737458 -0.373661 11 6 0 -2.867685 0.608513 -0.211343 12 6 0 1.500458 1.622234 0.045354 13 6 0 2.672610 0.041769 1.629738 14 6 0 -4.359754 0.432172 0.051918 15 6 0 0.262873 -1.145177 -0.012526 16 1 0 1.976657 -2.771161 -0.629400 17 1 0 5.132985 1.930179 -0.549139 18 1 0 -4.467250 2.347876 0.168707 19 1 0 -0.522190 -0.024445 -1.547220 20 1 0 1.567984 -0.570846 -1.631084 21 1 0 3.490813 0.670934 -1.686949 22 1 0 4.378256 -0.234056 -0.437973 23 1 0 -2.676785 -1.344969 -1.122593 24 1 0 -2.175847 -1.301571 0.559963 25 1 0 -2.744832 1.228134 -1.113170 26 1 0 -2.416099 1.175765 0.614187 27 1 0 3.242011 -0.887450 1.714478 28 1 0 1.212677 1.830334 -0.994419 29 1 0 2.063892 2.484340 0.411005 30 1 0 0.586308 1.529496 0.640883 31 1 0 3.259902 0.855225 2.063829 32 1 0 1.750885 -0.080787 2.204223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1746998 0.2307563 0.2078815 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1059.5895300149 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.055809830 A.U. after 15 cycles Convg = 0.5138D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004832773 RMS 0.000895936 Step number 5 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.60D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00230 0.00230 0.00232 0.00402 Eigenvalues --- 0.00826 0.01303 0.01334 0.01410 0.01670 Eigenvalues --- 0.02004 0.02027 0.02244 0.02598 0.04008 Eigenvalues --- 0.04296 0.04313 0.04434 0.04852 0.05007 Eigenvalues --- 0.05167 0.05329 0.05401 0.05454 0.05469 Eigenvalues --- 0.05502 0.05584 0.05609 0.05797 0.05922 Eigenvalues --- 0.08276 0.09592 0.09680 0.11274 0.12877 Eigenvalues --- 0.13016 0.13660 0.14187 0.14613 0.15969 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16045 0.16056 0.16458 0.18666 Eigenvalues --- 0.20016 0.21745 0.21989 0.22061 0.22766 Eigenvalues --- 0.24836 0.24997 0.25716 0.25784 0.26276 Eigenvalues --- 0.26438 0.26543 0.27396 0.27731 0.34169 Eigenvalues --- 0.34199 0.34392 0.34433 0.34506 0.34527 Eigenvalues --- 0.34577 0.34586 0.34598 0.34609 0.34641 Eigenvalues --- 0.34694 0.34714 0.36544 0.37878 0.41223 Eigenvalues --- 0.41486 0.46016 0.51221 0.51455 0.62524 Eigenvalues --- 0.68845 0.73758 0.84134 0.93750 0.98587 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.63835 0.95171 -0.59777 0.00853 -0.00083 Cosine: 0.909 > 0.670 Length: 0.725 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.18335948 RMS(Int)= 0.00713858 Iteration 2 RMS(Cart)= 0.01277977 RMS(Int)= 0.00006726 Iteration 3 RMS(Cart)= 0.00005025 RMS(Int)= 0.00006303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67960 -0.00091 -0.00214 -0.00315 -0.00529 2.67430 R2 1.83178 -0.00013 -0.00107 0.00023 -0.00084 1.83094 R3 2.69469 0.00016 -0.00051 -0.00030 -0.00082 2.69387 R4 1.82946 0.00036 -0.00088 0.00047 -0.00041 1.82905 R5 2.55846 0.00483 0.00931 0.00776 0.01707 2.57553 R6 1.83790 -0.00086 0.00675 -0.00119 0.00556 1.84346 R7 2.27687 0.00025 -0.00391 -0.00003 -0.00395 2.27292 R8 2.31082 0.00162 -0.00204 0.00123 -0.00081 2.31001 R9 2.74820 0.00054 0.00483 0.00107 0.00589 2.75410 R10 2.59087 -0.00043 0.00631 -0.00253 0.00378 2.59465 R11 1.91131 -0.00103 0.00590 -0.00276 0.00314 1.91444 R12 2.95022 -0.00239 -0.00346 -0.00021 -0.00367 2.94655 R13 2.92055 0.00080 -0.00033 0.00082 0.00050 2.92105 R14 2.90959 0.00099 -0.00238 0.00216 -0.00022 2.90937 R15 2.91152 -0.00109 -0.00464 0.00138 -0.00325 2.90827 R16 2.91092 0.00142 0.00684 0.00495 0.01178 2.92271 R17 2.09173 -0.00054 0.00060 -0.00081 -0.00021 2.09152 R18 2.08714 -0.00032 0.00143 -0.00109 0.00034 2.08747 R19 2.07112 0.00095 0.00116 -0.00004 0.00112 2.07224 R20 2.89371 0.00043 -0.00264 0.00091 -0.00172 2.89199 R21 2.07133 0.00001 0.00024 -0.00016 0.00009 2.07142 R22 2.06169 0.00001 -0.00026 -0.00009 -0.00035 2.06134 R23 2.88248 0.00033 0.00667 0.00258 0.00925 2.89173 R24 2.08069 -0.00026 0.00080 -0.00100 -0.00020 2.08049 R25 2.07630 -0.00000 0.00032 -0.00012 0.00020 2.07650 R26 2.07634 0.00024 0.00066 0.00031 0.00097 2.07731 R27 2.06524 -0.00079 -0.00071 -0.00016 -0.00087 2.06437 R28 2.06916 -0.00015 0.00025 -0.00036 -0.00011 2.06905 R29 2.06564 0.00003 -0.00029 0.00058 0.00028 2.06592 R30 2.06583 0.00054 0.00081 -0.00037 0.00045 2.06627 R31 2.06546 0.00078 0.00043 0.00091 0.00134 2.06679 A1 1.89788 -0.00042 0.00393 -0.00187 0.00206 1.89994 A2 1.87960 0.00006 0.00563 -0.00371 0.00192 1.88153 A3 1.92614 0.00020 -0.02129 0.00904 -0.01225 1.91390 A4 2.14074 0.00133 -0.00647 0.00457 -0.00217 2.13857 A5 2.07307 -0.00064 0.00419 -0.00161 0.00231 2.07538 A6 2.06888 -0.00068 0.00288 -0.00296 -0.00034 2.06853 A7 1.86213 -0.00059 -0.00638 -0.00096 -0.00731 1.85482 A8 1.92014 0.00080 0.00405 -0.00121 0.00290 1.92304 A9 1.94859 -0.00095 -0.00657 -0.00164 -0.00822 1.94036 A10 1.89509 0.00077 0.00693 0.00048 0.00736 1.90245 A11 1.91303 0.00019 0.00069 0.00031 0.00085 1.91388 A12 1.92322 -0.00018 0.00151 0.00293 0.00440 1.92761 A13 1.88558 -0.00195 -0.01056 0.00180 -0.00879 1.87680 A14 1.91810 0.00025 0.00546 -0.00921 -0.00390 1.91420 A15 1.91796 0.00046 0.00585 0.00520 0.01111 1.92907 A16 1.98345 0.00130 -0.00507 0.00760 0.00243 1.98588 A17 1.87262 0.00009 0.00243 -0.00280 -0.00033 1.87228 A18 1.88529 -0.00014 0.00251 -0.00227 0.00017 1.88546 A19 1.89532 0.00212 -0.00223 0.00248 0.00029 1.89561 A20 1.92312 0.00011 0.00806 -0.00002 0.00798 1.93110 A21 1.94508 -0.00144 -0.00203 0.00190 -0.00026 1.94482 A22 1.90527 0.00006 0.00221 -0.00300 -0.00074 1.90453 A23 1.91096 -0.00086 -0.00600 0.00015 -0.00583 1.90513 A24 1.88380 -0.00001 0.00025 -0.00165 -0.00158 1.88222 A25 1.95034 0.00093 -0.00101 0.00664 0.00558 1.95592 A26 1.93599 -0.00037 0.00544 -0.00445 0.00087 1.93686 A27 1.86053 -0.00001 -0.00752 -0.00083 -0.00832 1.85221 A28 1.91622 -0.00023 0.00145 -0.00087 0.00044 1.91667 A29 1.93394 -0.00085 0.00491 -0.00737 -0.00243 1.93151 A30 1.86437 0.00051 -0.00318 0.00677 0.00351 1.86788 A31 1.95138 0.00069 -0.00834 0.00610 -0.00221 1.94917 A32 1.93473 -0.00024 0.00453 -0.00295 0.00149 1.93622 A33 1.92022 -0.00016 0.00202 -0.00050 0.00151 1.92173 A34 1.89185 -0.00025 0.00024 -0.00160 -0.00129 1.89056 A35 1.90927 -0.00026 0.00368 -0.00303 0.00070 1.90997 A36 1.85355 0.00018 -0.00173 0.00169 -0.00013 1.85342 A37 1.94918 0.00019 0.00091 -0.00052 0.00039 1.94957 A38 1.90963 0.00065 -0.00240 0.00128 -0.00113 1.90850 A39 1.94538 -0.00027 -0.00378 0.00555 0.00177 1.94716 A40 1.87784 -0.00054 0.00002 -0.00343 -0.00343 1.87441 A41 1.88816 0.00004 0.00204 -0.00190 0.00014 1.88830 A42 1.89153 -0.00009 0.00351 -0.00136 0.00215 1.89367 A43 1.92858 0.00001 -0.00119 0.00085 -0.00038 1.92821 A44 1.90987 0.00006 -0.00586 0.00466 -0.00123 1.90864 A45 1.94242 0.00008 -0.00164 0.00128 -0.00037 1.94205 A46 1.89856 0.00011 0.00270 -0.00110 0.00154 1.90011 A47 1.87887 0.00003 0.00054 -0.00085 -0.00033 1.87853 A48 1.90474 -0.00029 0.00592 -0.00508 0.00085 1.90559 A49 2.10299 -0.00122 0.00388 -0.00579 -0.00191 2.10108 A50 2.01490 0.00044 -0.00646 0.00261 -0.00384 2.01106 A51 2.16525 0.00078 0.00259 0.00317 0.00576 2.17102 A52 2.14814 -0.00026 0.00315 -0.00140 0.00174 2.14988 A53 2.14329 -0.00353 0.00765 -0.01320 -0.00556 2.13773 A54 1.99139 0.00380 -0.01062 0.01409 0.00346 1.99485 D1 2.85849 -0.00095 0.00459 -0.12797 -0.12328 2.73521 D2 0.68555 -0.00143 0.01458 -0.13268 -0.11806 0.56749 D3 -1.38683 -0.00170 0.00493 -0.12745 -0.12267 -1.50951 D4 3.03728 -0.00101 -0.00987 -0.01846 -0.02833 3.00895 D5 -1.15991 0.00043 -0.00350 -0.02061 -0.02428 -1.18419 D6 0.93090 -0.00044 0.00016 -0.02146 -0.02112 0.90978 D7 3.13397 -0.00023 -0.00161 -0.00272 -0.00433 3.12964 D8 -0.01702 -0.00003 0.00122 -0.00388 -0.00266 -0.01968 D9 2.20083 -0.00077 0.00345 -0.03534 -0.03189 2.16893 D10 -1.93781 -0.00068 0.00821 -0.03495 -0.02668 -1.96449 D11 0.08555 -0.00027 0.00280 -0.02967 -0.02680 0.05875 D12 -0.97504 -0.00059 -0.00312 -0.03526 -0.03847 -1.01351 D13 1.16951 -0.00049 0.00164 -0.03487 -0.03325 1.13626 D14 -3.09032 -0.00008 -0.00377 -0.02959 -0.03337 -3.12369 D15 0.02467 -0.00019 -0.04497 -0.01850 -0.06343 -0.03875 D16 3.13810 -0.00018 -0.03692 -0.03832 -0.07515 3.06295 D17 -3.08272 -0.00037 -0.03823 -0.01861 -0.05693 -3.13965 D18 0.03070 -0.00037 -0.03018 -0.03843 -0.06865 -0.03794 D19 1.09938 -0.00135 -0.08042 -0.05129 -0.13170 0.96768 D20 -3.05050 -0.00158 -0.08475 -0.05671 -0.14138 3.09130 D21 -0.96766 -0.00091 -0.08311 -0.05686 -0.13993 -1.10759 D22 -3.13132 -0.00034 -0.07367 -0.05189 -0.12559 3.02628 D23 -0.99802 -0.00057 -0.07799 -0.05732 -0.13527 -1.13329 D24 1.08483 0.00010 -0.07635 -0.05746 -0.13382 0.95101 D25 -0.99033 -0.00066 -0.07340 -0.05013 -0.12360 -1.11392 D26 1.14297 -0.00089 -0.07772 -0.05555 -0.13328 1.00970 D27 -3.05737 -0.00022 -0.07608 -0.05570 -0.13183 3.09399 D28 2.96645 0.00220 0.10636 -0.02328 0.08307 3.04952 D29 0.86933 0.00076 0.09660 -0.02296 0.07365 0.94298 D30 -1.18940 0.00122 0.09864 -0.01930 0.07936 -1.11004 D31 0.89752 0.00117 0.10142 -0.02159 0.07982 0.97734 D32 -1.19960 -0.00027 0.09165 -0.02127 0.07040 -1.12920 D33 3.02486 0.00020 0.09370 -0.01761 0.07610 3.10096 D34 -1.20420 0.00080 0.09506 -0.02564 0.06938 -1.13482 D35 2.98187 -0.00064 0.08530 -0.02533 0.05996 3.04183 D36 0.92314 -0.00017 0.08734 -0.02167 0.06567 0.98880 D37 -0.91561 -0.00049 0.00620 -0.03537 -0.02914 -0.94474 D38 -2.99272 -0.00036 0.00722 -0.03162 -0.02438 -3.01711 D39 1.19869 -0.00050 0.00681 -0.03426 -0.02744 1.17125 D40 1.11632 -0.00031 0.00486 -0.03691 -0.03206 1.08426 D41 -0.96080 -0.00018 0.00587 -0.03316 -0.02731 -0.98811 D42 -3.05258 -0.00032 0.00546 -0.03581 -0.03036 -3.08294 D43 -3.07148 0.00029 0.01076 -0.03447 -0.02371 -3.09519 D44 1.13459 0.00042 0.01177 -0.03072 -0.01896 1.11563 D45 -0.95718 0.00028 0.01136 -0.03336 -0.02201 -0.97920 D46 0.94419 -0.00048 0.00491 -0.00677 -0.00186 0.94233 D47 3.03433 -0.00030 0.00366 -0.00465 -0.00097 3.03336 D48 -1.14231 -0.00058 0.00615 -0.00710 -0.00096 -1.14327 D49 -1.11524 0.00072 0.01638 -0.00478 0.01162 -1.10362 D50 0.97490 0.00090 0.01512 -0.00265 0.01251 0.98741 D51 3.08144 0.00062 0.01761 -0.00510 0.01252 3.09397 D52 3.08342 -0.00024 0.00666 -0.00737 -0.00074 3.08267 D53 -1.10963 -0.00006 0.00541 -0.00525 0.00015 -1.10948 D54 0.99692 -0.00033 0.00790 -0.00770 0.00016 0.99708 D55 0.61910 -0.00125 0.00316 -0.08261 -0.07944 0.53966 D56 -2.49441 -0.00132 -0.00492 -0.06307 -0.06795 -2.56236 D57 -1.49610 0.00019 0.01647 -0.08344 -0.06696 -1.56306 D58 1.67357 0.00012 0.00838 -0.06389 -0.05546 1.61811 D59 2.71147 -0.00063 0.01497 -0.08305 -0.06814 2.64333 D60 -0.40204 -0.00069 0.00689 -0.06350 -0.05665 -0.45869 D61 3.06470 0.00002 -0.01172 0.00259 -0.00914 3.05557 D62 0.95162 0.00002 -0.00961 0.00250 -0.00702 0.94460 D63 -1.09329 0.00005 -0.01120 0.00252 -0.00869 -1.10199 D64 0.90894 0.00001 -0.01876 0.00430 -0.01448 0.89445 D65 -1.20415 0.00002 -0.01665 0.00422 -0.01237 -1.21651 D66 3.03413 0.00004 -0.01824 0.00423 -0.01404 3.02009 D67 -1.14633 0.00004 -0.01853 0.00098 -0.01760 -1.16392 D68 3.02377 0.00005 -0.01641 0.00090 -0.01548 3.00829 D69 0.97886 0.00008 -0.01801 0.00091 -0.01715 0.96171 D70 3.12490 -0.00018 -0.00007 -0.00939 -0.00951 3.11539 D71 -0.02646 0.00002 0.00287 -0.01064 -0.00782 -0.03428 D72 -1.02051 -0.00020 0.00024 -0.01023 -0.00994 -1.03046 D73 2.11131 -0.00000 0.00318 -0.01149 -0.00826 2.10306 D74 0.99343 -0.00026 0.00029 -0.01073 -0.01043 0.98299 D75 -2.15793 -0.00007 0.00323 -0.01198 -0.00875 -2.16668 Item Value Threshold Converged? Maximum Force 0.004833 0.002500 NO RMS Force 0.000896 0.001667 YES Maximum Displacement 0.732570 0.010000 NO RMS Displacement 0.185830 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.105985 0.000000 3 O 8.395144 9.574268 0.000000 4 O 7.553641 9.672306 2.227654 0.000000 5 O 2.767983 5.684205 6.188787 5.219377 0.000000 6 N 3.582033 5.659525 4.917435 4.251479 2.283969 7 C 2.400721 2.414112 7.587491 7.405111 3.331089 8 C 1.415180 3.746287 7.239711 6.640711 2.432500 9 C 2.757067 1.425537 9.017596 8.828404 4.629326 10 C 4.822614 7.021726 3.769800 2.808279 2.833535 11 C 5.975970 7.416124 2.444753 2.422285 3.981632 12 C 3.757278 2.829226 6.770465 6.987164 4.035555 13 C 2.937839 2.935004 7.828745 7.669468 3.253951 14 C 7.292394 8.933155 1.362914 1.202780 5.053219 15 C 2.422541 5.006325 5.984819 5.215648 1.222406 16 H 0.968893 5.070510 8.288205 7.206270 2.506720 17 H 4.581950 0.967893 10.508996 10.566840 6.458935 18 H 8.232077 9.002870 0.975517 3.018966 6.179996 19 H 3.815650 5.387371 5.162467 4.741839 3.168542 20 H 2.079945 3.976070 7.303357 6.725726 3.249297 21 H 3.014765 2.088719 9.099078 8.875194 5.034234 22 H 2.402575 2.092113 9.688577 9.301845 4.673866 23 H 5.275584 7.762101 4.011025 2.639762 3.523912 24 H 4.792179 7.293493 4.096895 2.877935 2.342608 25 H 6.222426 7.273438 2.706346 3.108343 4.638594 26 H 5.941829 6.990996 2.703863 3.137675 3.878988 27 H 2.575295 3.378611 8.540617 8.143011 3.252987 28 H 4.027752 3.223974 6.822233 7.024469 4.531187 29 H 4.545110 2.431911 7.394130 7.840102 4.946337 30 H 4.159356 3.821518 5.759749 6.077423 3.662809 31 H 3.876646 2.560376 8.397629 8.468641 4.311754 32 H 3.417136 3.904803 6.977913 6.847824 2.755499 6 7 8 9 10 6 N 0.000000 7 C 3.358635 0.000000 8 C 2.454548 1.559248 0.000000 9 C 4.652734 1.545753 2.484225 0.000000 10 C 1.457406 4.703262 3.840829 6.073003 0.000000 11 C 2.478277 5.288982 4.809689 6.705747 1.530373 12 C 3.264972 1.539573 2.541249 2.511851 4.485794 13 C 4.063549 1.538989 2.556035 2.521574 5.163324 14 C 3.828802 6.780139 6.223002 8.215050 2.532559 15 C 1.373029 2.601602 1.546631 3.904300 2.482219 16 H 3.537604 3.222926 1.956502 3.716565 4.592743 17 H 6.482080 3.252188 4.429794 1.952616 7.877515 18 H 4.806610 7.163934 6.996220 8.563153 3.888066 19 H 1.013080 3.314533 2.546991 4.427135 2.139613 20 H 2.516858 2.163587 1.106784 2.702690 3.944700 21 H 4.656479 2.174456 2.644107 1.104643 6.111403 22 H 5.127121 2.168936 2.724334 1.096584 6.522071 23 H 2.114055 5.466275 4.404815 6.717274 1.096148 24 H 2.048636 4.904970 4.030831 6.330261 1.090817 25 H 2.713119 5.332514 4.940914 6.626407 2.181349 26 H 2.767624 4.954408 4.761791 6.433688 2.169259 27 H 4.541651 2.177360 2.754207 2.790280 5.620507 28 H 3.277891 2.197791 2.757458 2.789744 4.532984 29 H 4.321313 2.162901 3.485513 2.706239 5.467933 30 H 2.775494 2.192756 2.858214 3.481907 3.755243 31 H 4.968808 2.163235 3.497854 2.718810 6.050410 32 H 3.675281 2.187682 2.858128 3.486011 4.537109 11 12 13 14 15 11 C 0.000000 12 C 4.650628 0.000000 13 C 5.685714 2.528635 0.000000 14 C 1.530237 6.169369 7.068961 0.000000 15 C 3.588487 3.118427 3.066316 4.885739 0.000000 16 H 5.905149 4.465843 3.641707 7.096687 2.401684 17 H 8.327170 3.745407 3.748393 9.849543 5.794439 18 H 2.389162 6.206301 7.420509 1.924502 5.866754 19 H 2.797944 2.946452 4.332251 4.202902 2.059067 20 H 4.880549 2.698651 3.489771 6.298465 2.162547 21 H 6.769939 2.777133 3.475934 8.278718 4.128402 22 H 7.326299 3.463866 2.719443 8.795135 4.156656 23 H 2.163559 5.291507 6.066540 2.708717 3.161488 24 H 2.170320 4.927461 5.068219 2.840542 2.501939 25 H 1.100946 4.462015 5.962780 2.147758 3.981762 26 H 1.098834 4.260875 5.125612 2.160544 3.590289 27 H 6.351455 3.482459 1.093240 7.676071 3.323751 28 H 4.702507 1.099264 3.497646 6.215846 3.429484 29 H 5.458904 1.092418 2.790012 6.941990 4.136728 30 H 3.720839 1.094897 2.761653 5.208815 2.850158 31 H 6.385880 2.787472 1.093423 7.772092 4.095877 32 H 4.955558 2.764451 1.093700 6.248932 2.777626 16 17 18 19 20 16 H 0.000000 17 H 5.547281 0.000000 18 H 8.238330 9.939642 0.000000 19 H 3.920128 6.174596 4.942654 0.000000 20 H 2.505595 4.575536 7.051980 2.210557 0.000000 21 H 3.888347 2.378118 8.657849 4.233251 2.390967 22 H 3.343678 2.289020 9.305411 5.045781 3.104392 23 H 4.915329 8.567781 4.300484 2.557971 4.313658 24 H 4.455000 8.153282 4.317626 2.967470 4.385990 25 H 6.249731 8.157236 2.422716 2.614736 4.797231 26 H 5.983796 7.937423 2.390534 3.155173 5.014615 27 H 3.210201 4.005333 8.221082 4.913287 3.774669 28 H 4.688477 4.003368 6.266821 2.642327 2.450580 29 H 5.340439 3.338519 6.731825 3.995503 3.671857 30 H 4.704443 4.767422 5.192402 2.631810 3.134248 31 H 4.654035 3.345357 7.892592 5.132578 4.305508 32 H 3.908380 4.772872 6.603737 4.122765 3.828765 21 22 23 24 25 21 H 0.000000 22 H 1.779064 0.000000 23 H 6.614099 7.126414 0.000000 24 H 6.519766 6.641848 1.758254 0.000000 25 H 6.551907 7.361678 2.579517 3.083787 0.000000 26 H 6.653184 7.073900 3.072113 2.481885 1.759050 27 H 3.764101 2.536393 6.447224 5.385112 6.721172 28 H 2.601807 3.799390 5.164764 5.173950 4.294963 29 H 3.094849 3.705380 6.313956 5.878126 5.226277 30 H 3.792838 4.323896 4.666706 4.172353 3.626497 31 H 3.755207 3.002545 6.993713 5.998008 6.587074 32 H 4.329128 3.744831 5.523152 4.327292 5.371127 26 27 28 29 30 26 H 0.000000 27 H 5.864206 0.000000 28 H 4.533913 4.341813 0.000000 29 H 4.935953 3.797155 1.766297 0.000000 30 H 3.215805 3.759708 1.777270 1.775162 0.000000 31 H 5.716598 1.778734 3.803999 2.603232 3.122822 32 H 4.300134 1.765135 3.774227 3.135344 2.545698 31 32 31 H 0.000000 32 H 1.782589 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.484278 1.971639 -0.314861 2 8 0 -4.446859 -1.626047 -0.061802 3 8 0 5.120022 -1.531554 0.302160 4 8 0 4.949847 0.666047 -0.020389 5 8 0 -0.042723 1.813338 0.979543 6 7 0 0.757820 0.500521 -0.709290 7 6 0 -2.378467 -0.391254 0.096236 8 6 0 -1.667772 0.839097 -0.545950 9 6 0 -3.793872 -0.445633 -0.522654 10 6 0 2.168039 0.704455 -0.403145 11 6 0 2.899668 -0.616832 -0.156240 12 6 0 -1.625255 -1.685720 -0.260576 13 6 0 -2.486863 -0.235969 1.623529 14 6 0 4.401465 -0.402480 0.044472 15 6 0 -0.247722 1.098934 0.009039 16 1 0 -1.934631 2.768302 -0.359253 17 1 0 -5.368186 -1.588647 -0.356038 18 1 0 4.522037 -2.301774 0.330570 19 1 0 0.507513 -0.076799 -1.503254 20 1 0 -1.580152 0.638690 -1.630906 21 1 0 -3.707248 -0.453159 -1.623870 22 1 0 -4.347154 0.456474 -0.235289 23 1 0 2.666991 1.261377 -1.204659 24 1 0 2.196772 1.332815 0.488045 25 1 0 2.758673 -1.308464 -1.001134 26 1 0 2.481263 -1.121222 0.725783 27 1 0 -2.968563 0.711759 1.878382 28 1 0 -1.494760 -1.793856 -1.346698 29 1 0 -2.200899 -2.546832 0.086550 30 1 0 -0.635939 -1.717683 0.207430 31 1 0 -3.084249 -1.056740 2.029778 32 1 0 -1.499604 -0.242871 2.094118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353754 0.2256580 0.2051248 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1058.3094244223 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.057530700 A.U. after 16 cycles Convg = 0.3083D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003781770 RMS 0.000879726 Step number 6 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 5.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00218 0.00230 0.00230 0.00233 0.00316 Eigenvalues --- 0.00751 0.01313 0.01352 0.01412 0.01672 Eigenvalues --- 0.02014 0.02021 0.02243 0.02871 0.04008 Eigenvalues --- 0.04307 0.04328 0.04410 0.04892 0.05038 Eigenvalues --- 0.05178 0.05315 0.05395 0.05461 0.05480 Eigenvalues --- 0.05588 0.05615 0.05717 0.05848 0.06083 Eigenvalues --- 0.08423 0.09581 0.09712 0.11247 0.12866 Eigenvalues --- 0.13046 0.13658 0.14158 0.14646 0.15982 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16034 0.16073 0.16519 0.19166 Eigenvalues --- 0.20323 0.21785 0.21962 0.22111 0.22878 Eigenvalues --- 0.24815 0.24974 0.25002 0.25963 0.26341 Eigenvalues --- 0.26450 0.27062 0.27367 0.27702 0.34167 Eigenvalues --- 0.34196 0.34393 0.34434 0.34502 0.34524 Eigenvalues --- 0.34577 0.34584 0.34604 0.34612 0.34654 Eigenvalues --- 0.34709 0.34736 0.37281 0.38518 0.41209 Eigenvalues --- 0.41486 0.46272 0.51263 0.51458 0.62560 Eigenvalues --- 0.69924 0.75378 0.83882 0.93733 0.98510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.49993 -0.49212 -0.00781 Cosine: 1.000 > 0.840 Length: 1.001 GDIIS step was calculated using 3 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.25286211 RMS(Int)= 0.02623137 Iteration 2 RMS(Cart)= 0.04170024 RMS(Int)= 0.00160935 Iteration 3 RMS(Cart)= 0.00172834 RMS(Int)= 0.00001790 Iteration 4 RMS(Cart)= 0.00000525 RMS(Int)= 0.00001757 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001757 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67430 -0.00009 -0.00277 -0.00408 -0.00686 2.66745 R2 1.83094 0.00064 -0.00043 0.00060 0.00017 1.83111 R3 2.69387 0.00028 -0.00044 0.00037 -0.00008 2.69380 R4 1.82905 0.00038 -0.00022 -0.00001 -0.00023 1.82882 R5 2.57553 -0.00102 0.00889 0.01476 0.02364 2.59918 R6 1.84346 -0.00345 0.00294 0.00152 0.00446 1.84792 R7 2.27292 0.00209 -0.00207 -0.00090 -0.00298 2.26995 R8 2.31001 0.00219 -0.00045 0.00210 0.00165 2.31166 R9 2.75410 -0.00130 0.00306 0.00309 0.00616 2.76026 R10 2.59465 -0.00293 0.00198 0.00012 0.00210 2.59675 R11 1.91444 -0.00231 0.00167 0.00079 0.00246 1.91691 R12 2.94655 0.00063 -0.00173 0.00002 -0.00171 2.94484 R13 2.92105 -0.00033 0.00026 -0.00440 -0.00414 2.91691 R14 2.90937 0.00032 -0.00017 -0.00118 -0.00135 2.90802 R15 2.90827 0.00026 -0.00165 -0.00254 -0.00419 2.90408 R16 2.92271 -0.00173 0.00612 0.00586 0.01197 2.93468 R17 2.09152 -0.00063 -0.00010 -0.00176 -0.00185 2.08966 R18 2.08747 -0.00038 0.00019 -0.00031 -0.00012 2.08735 R19 2.07224 -0.00025 0.00055 -0.00034 0.00020 2.07245 R20 2.89199 0.00076 -0.00093 0.00110 0.00017 2.89216 R21 2.07142 -0.00023 0.00004 -0.00059 -0.00055 2.07087 R22 2.06134 0.00022 -0.00018 0.00036 0.00018 2.06153 R23 2.89173 -0.00231 0.00483 0.00214 0.00697 2.89870 R24 2.08049 -0.00028 -0.00009 -0.00062 -0.00071 2.07977 R25 2.07650 -0.00017 0.00010 -0.00017 -0.00007 2.07643 R26 2.07731 0.00009 0.00050 0.00142 0.00191 2.07922 R27 2.06437 0.00000 -0.00043 -0.00023 -0.00065 2.06372 R28 2.06905 0.00003 -0.00006 0.00048 0.00042 2.06948 R29 2.06592 0.00011 0.00014 0.00072 0.00086 2.06679 R30 2.06627 0.00009 0.00021 0.00065 0.00086 2.06714 R31 2.06679 0.00049 0.00067 0.00280 0.00347 2.07026 A1 1.89994 -0.00117 0.00113 -0.00646 -0.00533 1.89461 A2 1.88153 -0.00034 0.00102 0.00002 0.00104 1.88257 A3 1.91390 0.00165 -0.00641 -0.00313 -0.00954 1.90435 A4 2.13857 0.00154 -0.00125 0.00457 0.00331 2.14188 A5 2.07538 -0.00066 0.00127 -0.00032 0.00094 2.07633 A6 2.06853 -0.00088 -0.00012 -0.00402 -0.00415 2.06439 A7 1.85482 0.00027 -0.00370 -0.00173 -0.00545 1.84936 A8 1.92304 0.00024 0.00142 0.00481 0.00625 1.92929 A9 1.94036 -0.00019 -0.00407 -0.00448 -0.00857 1.93179 A10 1.90245 -0.00029 0.00362 -0.00032 0.00330 1.90575 A11 1.91388 0.00006 0.00047 0.00104 0.00142 1.91530 A12 1.92761 -0.00009 0.00225 0.00066 0.00291 1.93053 A13 1.87680 0.00147 -0.00437 0.00453 0.00014 1.87694 A14 1.91420 -0.00175 -0.00200 -0.01468 -0.01668 1.89753 A15 1.92907 -0.00025 0.00572 0.00746 0.01313 1.94220 A16 1.98588 0.00075 0.00120 0.00511 0.00628 1.99216 A17 1.87228 -0.00013 -0.00019 0.00377 0.00356 1.87585 A18 1.88546 -0.00007 -0.00000 -0.00539 -0.00538 1.88008 A19 1.89561 0.00041 0.00003 -0.00389 -0.00387 1.89174 A20 1.93110 -0.00019 0.00401 0.00732 0.01132 1.94242 A21 1.94482 -0.00053 0.00003 -0.00105 -0.00106 1.94376 A22 1.90453 0.00021 -0.00047 0.00101 0.00054 1.90507 A23 1.90513 0.00018 -0.00292 -0.00330 -0.00624 1.89889 A24 1.88222 -0.00006 -0.00077 -0.00012 -0.00091 1.88131 A25 1.95592 0.00055 0.00288 0.00594 0.00883 1.96474 A26 1.93686 -0.00081 0.00043 -0.00504 -0.00463 1.93223 A27 1.85221 0.00063 -0.00436 0.00006 -0.00427 1.84794 A28 1.91667 0.00018 0.00025 0.00034 0.00059 1.91726 A29 1.93151 -0.00099 -0.00115 -0.00806 -0.00918 1.92232 A30 1.86788 0.00042 0.00177 0.00664 0.00841 1.87628 A31 1.94917 0.00070 -0.00122 -0.00219 -0.00341 1.94576 A32 1.93622 -0.00024 0.00082 0.00176 0.00257 1.93879 A33 1.92173 -0.00020 0.00080 0.00044 0.00124 1.92297 A34 1.89056 -0.00026 -0.00066 -0.00218 -0.00284 1.88772 A35 1.90997 -0.00032 0.00038 0.00000 0.00039 1.91036 A36 1.85342 0.00029 -0.00007 0.00234 0.00226 1.85567 A37 1.94957 -0.00048 0.00019 -0.00374 -0.00354 1.94602 A38 1.90850 0.00097 -0.00063 0.00460 0.00396 1.91247 A39 1.94716 -0.00014 0.00092 -0.00050 0.00042 1.94757 A40 1.87441 -0.00025 -0.00173 -0.00366 -0.00539 1.86902 A41 1.88830 0.00036 0.00007 0.00493 0.00500 1.89330 A42 1.89367 -0.00048 0.00113 -0.00175 -0.00063 1.89305 A43 1.92821 -0.00008 -0.00022 -0.00049 -0.00071 1.92750 A44 1.90864 0.00080 -0.00065 0.00253 0.00188 1.91052 A45 1.94205 0.00057 -0.00019 0.00386 0.00366 1.94571 A46 1.90011 -0.00030 0.00079 0.00017 0.00096 1.90107 A47 1.87853 -0.00012 -0.00018 0.00017 -0.00001 1.87852 A48 1.90559 -0.00092 0.00050 -0.00644 -0.00594 1.89965 A49 2.10108 -0.00063 -0.00086 -0.00028 -0.00115 2.09993 A50 2.01106 0.00076 -0.00207 -0.00268 -0.00476 2.00630 A51 2.17102 -0.00013 0.00294 0.00298 0.00592 2.17694 A52 2.14988 -0.00020 0.00095 0.00279 0.00372 2.15360 A53 2.13773 -0.00357 -0.00268 -0.01967 -0.02237 2.11537 A54 1.99485 0.00378 0.00156 0.01684 0.01838 2.01323 D1 2.73521 -0.00160 -0.06299 -0.27010 -0.33307 2.40214 D2 0.56749 -0.00238 -0.06034 -0.27015 -0.33056 0.23693 D3 -1.50951 -0.00104 -0.06261 -0.25891 -0.32146 -1.83097 D4 3.00895 -0.00026 -0.01435 -0.03921 -0.05357 2.95538 D5 -1.18419 0.00013 -0.01250 -0.03600 -0.04850 -1.23269 D6 0.90978 -0.00042 -0.01077 -0.03194 -0.04271 0.86707 D7 3.12964 -0.00009 -0.00216 -0.00563 -0.00779 3.12185 D8 -0.01968 -0.00006 -0.00141 -0.00407 -0.00549 -0.02516 D9 2.16893 -0.00083 -0.01614 -0.07126 -0.08741 2.08153 D10 -1.96449 -0.00080 -0.01344 -0.07023 -0.08367 -2.04816 D11 0.05875 -0.00035 -0.01361 -0.06488 -0.07848 -0.01973 D12 -1.01351 -0.00057 -0.01975 -0.06445 -0.08420 -1.09771 D13 1.13626 -0.00053 -0.01705 -0.06342 -0.08047 1.05579 D14 -3.12369 -0.00008 -0.01721 -0.05807 -0.07528 3.08422 D15 -0.03875 0.00089 -0.03332 -0.03227 -0.06555 -0.10430 D16 3.06295 0.00092 -0.03946 -0.03355 -0.07305 2.98990 D17 -3.13965 0.00062 -0.02975 -0.03913 -0.06884 3.07469 D18 -0.03794 0.00065 -0.03589 -0.04041 -0.07635 -0.11429 D19 0.96768 0.00041 -0.06495 -0.04228 -0.10720 0.86049 D20 3.09130 -0.00027 -0.06985 -0.05438 -0.12421 2.96709 D21 -1.10759 0.00000 -0.06926 -0.05544 -0.12467 -1.23226 D22 3.02628 0.00035 -0.06201 -0.04112 -0.10312 2.92316 D23 -1.13329 -0.00034 -0.06691 -0.05322 -0.12014 -1.25343 D24 0.95101 -0.00006 -0.06632 -0.05428 -0.12059 0.83041 D25 -1.11392 0.00028 -0.06095 -0.04000 -0.10098 -1.21490 D26 1.00970 -0.00041 -0.06585 -0.05210 -0.11799 0.89170 D27 3.09399 -0.00013 -0.06525 -0.05317 -0.11845 2.97554 D28 3.04952 0.00031 0.04017 0.05274 0.09290 -3.14076 D29 0.94298 0.00017 0.03557 0.04558 0.08116 1.02414 D30 -1.11004 0.00002 0.03845 0.04704 0.08550 -1.02454 D31 0.97734 0.00002 0.03864 0.04819 0.08683 1.06417 D32 -1.12920 -0.00011 0.03404 0.04104 0.07509 -1.05412 D33 3.10096 -0.00027 0.03692 0.04250 0.07943 -3.10279 D34 -1.13482 0.00027 0.03337 0.04694 0.08030 -1.05452 D35 3.04183 0.00013 0.02877 0.03979 0.06855 3.11037 D36 0.98880 -0.00002 0.03165 0.04125 0.07289 1.06170 D37 -0.94474 -0.00016 -0.01437 -0.01264 -0.02700 -0.97175 D38 -3.01711 -0.00018 -0.01192 -0.00875 -0.02068 -3.03778 D39 1.17125 -0.00013 -0.01349 -0.00928 -0.02278 1.14847 D40 1.08426 0.00013 -0.01594 -0.01218 -0.02811 1.05614 D41 -0.98811 0.00011 -0.01349 -0.00830 -0.02179 -1.00989 D42 -3.08294 0.00016 -0.01506 -0.00883 -0.02389 -3.10683 D43 -3.09519 -0.00003 -0.01172 -0.01070 -0.02242 -3.11761 D44 1.11563 -0.00005 -0.00927 -0.00682 -0.01609 1.09954 D45 -0.97920 0.00000 -0.01084 -0.00735 -0.01820 -0.99739 D46 0.94233 -0.00001 -0.00093 -0.05449 -0.05542 0.88691 D47 3.03336 0.00008 -0.00051 -0.05298 -0.05349 2.97987 D48 -1.14327 -0.00018 -0.00044 -0.05689 -0.05732 -1.20059 D49 -1.10362 -0.00027 0.00581 -0.05031 -0.04450 -1.14812 D50 0.98741 -0.00018 0.00623 -0.04881 -0.04257 0.94485 D51 3.09397 -0.00043 0.00631 -0.05271 -0.04640 3.04757 D52 3.08267 0.00011 -0.00035 -0.05099 -0.05135 3.03132 D53 -1.10948 0.00020 0.00007 -0.04949 -0.04942 -1.15890 D54 0.99708 -0.00006 0.00014 -0.05339 -0.05326 0.94382 D55 0.53966 -0.00018 -0.04071 -0.16792 -0.20863 0.33103 D56 -2.56236 -0.00029 -0.03468 -0.16722 -0.20195 -2.76431 D57 -1.56306 -0.00131 -0.03445 -0.16658 -0.20101 -1.76407 D58 1.61811 -0.00143 -0.02842 -0.16588 -0.19433 1.42378 D59 2.64333 -0.00156 -0.03495 -0.17077 -0.20566 2.43767 D60 -0.45869 -0.00167 -0.02891 -0.17007 -0.19898 -0.65767 D61 3.05557 -0.00027 -0.00511 0.00837 0.00326 3.05883 D62 0.94460 -0.00025 -0.00400 0.01143 0.00744 0.95203 D63 -1.10199 -0.00034 -0.00490 0.00720 0.00231 -1.09968 D64 0.89445 0.00024 -0.00786 0.01042 0.00256 0.89701 D65 -1.21651 0.00027 -0.00675 0.01348 0.00673 -1.20978 D66 3.02009 0.00018 -0.00764 0.00926 0.00160 3.02169 D67 -1.16392 0.00022 -0.00949 0.00694 -0.00255 -1.16647 D68 3.00829 0.00024 -0.00837 0.01000 0.00163 3.00992 D69 0.96171 0.00015 -0.00927 0.00578 -0.00350 0.95821 D70 3.11539 -0.00011 -0.00481 -0.01682 -0.02164 3.09376 D71 -0.03428 -0.00008 -0.00405 -0.01520 -0.01926 -0.05354 D72 -1.03046 -0.00014 -0.00503 -0.01751 -0.02253 -1.05299 D73 2.10306 -0.00011 -0.00427 -0.01589 -0.02015 2.08291 D74 0.98299 -0.00011 -0.00527 -0.01593 -0.02120 0.96179 D75 -2.16668 -0.00008 -0.00452 -0.01431 -0.01882 -2.18550 Item Value Threshold Converged? Maximum Force 0.003782 0.002500 NO RMS Force 0.000880 0.001667 YES Maximum Displacement 1.234092 0.010000 NO RMS Displacement 0.276566 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.021325 0.000000 3 O 8.366357 9.645069 0.000000 4 O 7.566572 9.714141 2.236667 0.000000 5 O 2.684110 5.699083 6.108951 5.229826 0.000000 6 N 3.625846 5.638084 4.937428 4.261034 2.288003 7 C 2.397249 2.408912 7.570442 7.398382 3.415244 8 C 1.411552 3.740721 7.282791 6.662931 2.424131 9 C 2.684859 1.425497 9.089607 8.862320 4.620337 10 C 4.848583 7.030534 3.779556 2.813627 2.846924 11 C 5.963672 7.453352 2.454553 2.428009 3.916106 12 C 3.747520 2.877445 6.971661 7.091848 4.239044 13 C 2.985553 2.881282 7.470652 7.491292 3.336818 14 C 7.280045 8.982699 1.375426 1.201205 5.007099 15 C 2.410662 5.004310 5.964544 5.223862 1.223278 16 H 0.968982 4.928672 8.152680 7.172884 2.179330 17 H 4.467806 0.967771 10.601847 10.615762 6.421412 18 H 8.176827 9.070474 0.977878 3.023863 6.056376 19 H 3.902413 5.319809 5.224733 4.757206 3.170577 20 H 2.085247 4.049577 7.479002 6.768483 3.201803 21 H 2.969741 2.096590 9.360009 9.018298 5.055177 22 H 2.272277 2.091426 9.625025 9.240240 4.549877 23 H 5.370160 7.719441 4.026945 2.640809 3.600908 24 H 4.759324 7.352447 4.092362 2.884923 2.357070 25 H 6.259363 7.268892 2.719438 3.104821 4.583373 26 H 5.861190 7.090390 2.702125 3.147380 3.749816 27 H 2.619401 3.337347 8.040057 7.857211 3.165044 28 H 3.992947 3.279205 7.305686 7.281422 4.729887 29 H 4.535301 2.503257 7.545692 7.916036 5.144053 30 H 4.172725 3.864520 5.894479 6.143681 3.939305 31 H 3.888168 2.478893 8.072052 8.325412 4.416456 32 H 3.530389 3.848603 6.481921 6.620562 2.977991 6 7 8 9 10 6 N 0.000000 7 C 3.281458 0.000000 8 C 2.475336 1.558343 0.000000 9 C 4.651677 1.543562 2.476667 0.000000 10 C 1.460665 4.669395 3.858807 6.086793 0.000000 11 C 2.488371 5.250370 4.844797 6.753041 1.530463 12 C 3.224500 1.538857 2.545449 2.512432 4.527717 13 C 3.831079 1.536770 2.545939 2.519228 4.974062 14 C 3.838179 6.760337 6.252245 8.263303 2.532752 15 C 1.374143 2.611472 1.552968 3.899584 2.488320 16 H 3.591199 3.140497 1.949825 3.629406 4.597608 17 H 6.483044 3.244478 4.418282 1.953193 7.897311 18 H 4.817773 7.127906 7.034715 8.636829 3.887288 19 H 1.014382 3.143233 2.573940 4.410512 2.144195 20 H 2.592503 2.164795 1.105802 2.762970 3.986112 21 H 4.768071 2.172883 2.675428 1.104578 6.228330 22 H 5.069529 2.162475 2.667270 1.096692 6.459881 23 H 2.113405 5.384624 4.416494 6.697612 1.095855 24 H 2.048314 4.953837 4.033916 6.358584 1.090912 25 H 2.729904 5.226927 4.994248 6.668673 2.182996 26 H 2.778801 4.976830 4.799843 6.517233 2.170212 27 H 4.274545 2.175232 2.717381 2.809467 5.356328 28 H 3.400090 2.195389 2.772586 2.775606 4.719825 29 H 4.246679 2.164920 3.490717 2.721509 5.475334 30 H 2.636605 2.192590 2.853267 3.482486 3.740601 31 H 4.763432 2.163001 3.488265 2.699574 5.892465 32 H 3.376319 2.189728 2.877711 3.485278 4.294465 11 12 13 14 15 11 C 0.000000 12 C 4.786109 0.000000 13 C 5.347596 2.528777 0.000000 14 C 1.533925 6.314305 6.787915 0.000000 15 C 3.566533 3.206556 3.000553 4.872234 0.000000 16 H 5.815931 4.426878 3.474879 7.006941 2.302440 17 H 8.385956 3.795537 3.686579 9.914533 5.777097 18 H 2.388918 6.431361 6.975403 1.931000 5.823266 19 H 2.844330 2.696820 3.986906 4.238839 2.058659 20 H 5.032471 2.654291 3.477270 6.411119 2.163308 21 H 6.984131 2.742176 3.475437 8.477922 4.185970 22 H 7.262196 3.461067 2.746491 8.729171 4.071576 23 H 2.163850 5.176421 5.888845 2.708678 3.192064 24 H 2.163840 5.109897 5.031278 2.833120 2.504305 25 H 1.100569 4.457003 5.506536 2.148583 3.968395 26 H 1.098797 4.598797 4.779759 2.164036 3.545249 27 H 5.908790 3.480348 1.093697 7.273084 3.164853 28 H 5.098933 1.100277 3.496692 6.583725 3.570218 29 H 5.535633 1.092073 2.786666 7.044072 4.203566 30 H 3.778854 1.095121 2.771428 5.297596 2.943222 31 H 6.085161 2.813730 1.093881 7.527911 4.057340 32 H 4.480456 2.745840 1.095537 5.867175 2.747421 16 17 18 19 20 16 H 0.000000 17 H 5.390464 0.000000 18 H 8.059013 10.035873 0.000000 19 H 4.086592 6.167388 5.010901 0.000000 20 H 2.625274 4.668579 7.267042 2.364556 0.000000 21 H 3.925378 2.405796 8.950545 4.368891 2.501122 22 H 3.173078 2.275261 9.230790 5.010797 3.123743 23 H 5.093691 8.552726 4.309325 2.532797 4.301707 24 H 4.315207 8.188586 4.298371 2.968550 4.362305 25 H 6.265703 8.208938 2.435968 2.675306 5.018746 26 H 5.736410 8.036045 2.371486 3.218992 5.199777 27 H 2.969591 3.950741 7.629650 4.603429 3.765250 28 H 4.706630 4.065946 6.828533 2.633861 2.417846 29 H 5.277148 3.414287 6.898282 3.717343 3.651060 30 H 4.662729 4.811728 5.337648 2.161113 3.040146 31 H 4.466055 3.251316 7.475486 4.791797 4.302911 32 H 3.801971 4.710159 5.980466 3.665642 3.804767 21 22 23 24 25 21 H 0.000000 22 H 1.778510 0.000000 23 H 6.677861 7.077483 0.000000 24 H 6.608806 6.562741 1.763545 0.000000 25 H 6.803647 7.321562 2.579210 3.080272 0.000000 26 H 6.913633 6.996714 3.072896 2.473805 1.760208 27 H 3.796974 2.588287 6.254266 5.209870 6.223484 28 H 2.545994 3.766966 5.155200 5.426102 4.641880 29 H 3.060312 3.735430 6.165502 6.051906 5.129150 30 H 3.760896 4.320369 4.461142 4.385588 3.430801 31 H 3.727280 3.021771 6.821197 6.011219 6.135231 32 H 4.329988 3.775330 5.299040 4.321036 4.721857 26 27 28 29 30 26 H 0.000000 27 H 5.343258 0.000000 28 H 5.136238 4.337565 0.000000 29 H 5.226349 3.806256 1.763330 0.000000 30 H 3.565428 3.752845 1.781484 1.774664 0.000000 31 H 5.437834 1.780087 3.818805 2.628965 3.174043 32 H 3.799008 1.766980 3.767389 3.093583 2.535452 31 32 31 H 0.000000 32 H 1.780685 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.488994 1.971968 -0.046782 2 8 0 -4.514568 -1.500247 0.061959 3 8 0 5.120188 -1.461760 0.506200 4 8 0 4.956322 0.637770 -0.247326 5 8 0 0.008552 1.856548 0.929636 6 7 0 0.725568 0.431617 -0.710613 7 6 0 -2.361557 -0.421362 0.003567 8 6 0 -1.696845 0.895104 -0.499931 9 6 0 -3.853508 -0.316439 -0.378085 10 6 0 2.154342 0.652727 -0.502629 11 6 0 2.885015 -0.613646 -0.050157 12 6 0 -1.743772 -1.641948 -0.701127 13 6 0 -2.223790 -0.550130 1.528723 14 6 0 4.398533 -0.384317 0.047803 15 6 0 -0.240968 1.102734 -0.000910 16 1 0 -1.901906 2.673662 0.272403 17 1 0 -5.467820 -1.357810 -0.025234 18 1 0 4.505881 -2.193977 0.712912 19 1 0 0.428801 -0.219805 -1.429328 20 1 0 -1.671187 0.852784 -1.604625 21 1 0 -3.939791 -0.191973 -1.472231 22 1 0 -4.277366 0.577416 0.095308 23 1 0 2.621794 1.047293 -1.411863 24 1 0 2.228337 1.423840 0.265485 25 1 0 2.708567 -1.444152 -0.750427 26 1 0 2.501190 -0.944854 0.924694 27 1 0 -2.561320 0.366129 2.021384 28 1 0 -1.812785 -1.553341 -1.795656 29 1 0 -2.290216 -2.543815 -0.417123 30 1 0 -0.691195 -1.774130 -0.429283 31 1 0 -2.833681 -1.387341 1.880414 32 1 0 -1.182987 -0.721820 1.824447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614296 0.2252784 0.2056723 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1059.5092268752 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.060219936 A.U. after 14 cycles Convg = 0.9131D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009045394 RMS 0.001968976 Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 9.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00229 0.00233 0.00238 0.00252 Eigenvalues --- 0.00721 0.01342 0.01354 0.01412 0.01673 Eigenvalues --- 0.02017 0.02047 0.02229 0.02868 0.04008 Eigenvalues --- 0.04329 0.04334 0.04378 0.04908 0.05027 Eigenvalues --- 0.05255 0.05340 0.05397 0.05458 0.05484 Eigenvalues --- 0.05593 0.05603 0.05760 0.05905 0.06195 Eigenvalues --- 0.08739 0.09564 0.09745 0.11198 0.12844 Eigenvalues --- 0.13059 0.13640 0.14268 0.14677 0.15973 Eigenvalues --- 0.15991 0.15997 0.16000 0.16000 0.16009 Eigenvalues --- 0.16023 0.16062 0.16406 0.16771 0.19521 Eigenvalues --- 0.20983 0.21770 0.22020 0.22218 0.22931 Eigenvalues --- 0.24212 0.24856 0.24997 0.26074 0.26339 Eigenvalues --- 0.26527 0.27156 0.27521 0.29475 0.34164 Eigenvalues --- 0.34195 0.34395 0.34435 0.34507 0.34528 Eigenvalues --- 0.34577 0.34583 0.34604 0.34611 0.34655 Eigenvalues --- 0.34719 0.34806 0.37576 0.39602 0.41356 Eigenvalues --- 0.41505 0.46618 0.51428 0.52004 0.62522 Eigenvalues --- 0.71317 0.78136 0.85794 0.93807 0.98809 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.19783 -2.06639 0.72865 0.13991 Cosine: 0.961 > 0.710 Length: 1.149 GDIIS step was calculated using 4 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.23889283 RMS(Int)= 0.03521523 Iteration 2 RMS(Cart)= 0.04793878 RMS(Int)= 0.00499417 Iteration 3 RMS(Cart)= 0.00505844 RMS(Int)= 0.00011740 Iteration 4 RMS(Cart)= 0.00009673 RMS(Int)= 0.00005762 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66745 -0.00091 -0.00050 -0.00749 -0.00799 2.65946 R2 1.83111 0.00378 0.00042 0.00429 0.00471 1.83582 R3 2.69380 0.00065 0.00047 0.00114 0.00161 2.69541 R4 1.82882 0.00037 0.00014 -0.00026 -0.00013 1.82870 R5 2.59918 -0.00905 0.00265 0.01607 0.01872 2.61790 R6 1.84792 -0.00553 -0.00088 0.00326 0.00239 1.85031 R7 2.26995 0.00265 0.00061 -0.00190 -0.00130 2.26865 R8 2.31166 0.00331 0.00132 0.00324 0.00455 2.31622 R9 2.76026 -0.00306 0.00006 0.00442 0.00448 2.76473 R10 2.59675 -0.00746 -0.00089 -0.00134 -0.00223 2.59452 R11 1.91691 -0.00371 -0.00060 0.00184 0.00124 1.91814 R12 2.94484 0.00642 -0.00025 0.00817 0.00791 2.95276 R13 2.91691 0.00106 -0.00205 0.00140 -0.00065 2.91626 R14 2.90802 0.00084 -0.00015 0.00166 0.00150 2.90952 R15 2.90408 0.00118 -0.00067 -0.00457 -0.00524 2.89884 R16 2.93468 -0.00488 0.00002 0.00754 0.00755 2.94223 R17 2.08966 -0.00084 -0.00082 -0.00207 -0.00289 2.08677 R18 2.08735 -0.00039 -0.00030 -0.00009 -0.00039 2.08696 R19 2.07245 -0.00149 -0.00018 -0.00050 -0.00068 2.07177 R20 2.89216 0.00090 0.00108 0.00065 0.00173 2.89389 R21 2.07087 -0.00054 -0.00025 -0.00073 -0.00098 2.06988 R22 2.06153 0.00014 0.00022 -0.00036 -0.00014 2.06138 R23 2.89870 -0.00443 -0.00124 0.00425 0.00301 2.90170 R24 2.07977 -0.00023 -0.00029 -0.00038 -0.00067 2.07911 R25 2.07643 -0.00035 -0.00010 -0.00006 -0.00015 2.07627 R26 2.07922 -0.00060 0.00046 0.00048 0.00094 2.08016 R27 2.06372 0.00071 -0.00007 -0.00036 -0.00043 2.06329 R28 2.06948 -0.00009 0.00023 -0.00001 0.00022 2.06970 R29 2.06679 0.00028 0.00029 0.00113 0.00142 2.06821 R30 2.06714 -0.00069 0.00029 -0.00004 0.00026 2.06739 R31 2.07026 0.00021 0.00111 0.00333 0.00444 2.07470 A1 1.89461 -0.00611 -0.00368 -0.02875 -0.03244 1.86218 A2 1.88257 -0.00046 -0.00056 0.00136 0.00080 1.88336 A3 1.90435 0.00231 0.00163 -0.00806 -0.00642 1.89793 A4 2.14188 0.00060 0.00326 0.00095 0.00422 2.14610 A5 2.07633 -0.00039 -0.00108 0.00001 -0.00106 2.07527 A6 2.06439 -0.00021 -0.00204 -0.00101 -0.00303 2.06135 A7 1.84936 0.00145 0.00023 0.00091 0.00107 1.85043 A8 1.92929 0.00102 0.00205 0.01685 0.01889 1.94818 A9 1.93179 -0.00086 -0.00141 -0.01592 -0.01732 1.91447 A10 1.90575 -0.00210 -0.00050 -0.00182 -0.00236 1.90338 A11 1.91530 0.00048 0.00007 0.00044 0.00052 1.91582 A12 1.93053 0.00003 -0.00047 -0.00032 -0.00071 1.92982 A13 1.87694 0.00623 0.00275 0.00957 0.01239 1.88932 A14 1.89753 -0.00590 -0.00579 -0.02924 -0.03507 1.86246 A15 1.94220 -0.00150 0.00117 0.00193 0.00272 1.94492 A16 1.99216 0.00119 0.00207 0.01048 0.01262 2.00479 A17 1.87585 -0.00040 0.00184 0.01030 0.01204 1.88788 A18 1.88008 0.00035 -0.00186 -0.00247 -0.00456 1.87552 A19 1.89174 0.00089 -0.00109 0.00205 0.00095 1.89269 A20 1.94242 -0.00166 0.00234 0.00188 0.00423 1.94665 A21 1.94376 -0.00022 -0.00147 0.00034 -0.00112 1.94264 A22 1.90507 0.00012 0.00111 -0.00044 0.00066 1.90573 A23 1.89889 0.00084 -0.00087 -0.00325 -0.00413 1.89476 A24 1.88131 0.00007 -0.00006 -0.00074 -0.00078 1.88053 A25 1.96474 -0.00075 0.00153 0.00375 0.00529 1.97004 A26 1.93223 -0.00074 -0.00228 -0.00224 -0.00451 1.92772 A27 1.84794 0.00131 0.00207 -0.00091 0.00117 1.84911 A28 1.91726 0.00074 -0.00007 0.00062 0.00056 1.91782 A29 1.92232 -0.00048 -0.00373 -0.00571 -0.00945 1.91287 A30 1.87628 -0.00007 0.00252 0.00442 0.00695 1.88324 A31 1.94576 0.00091 -0.00003 -0.00182 -0.00186 1.94391 A32 1.93879 -0.00048 0.00020 0.00065 0.00085 1.93965 A33 1.92297 -0.00025 -0.00024 0.00030 0.00006 1.92303 A34 1.88772 -0.00015 -0.00073 -0.00078 -0.00152 1.88620 A35 1.91036 -0.00041 -0.00026 0.00109 0.00083 1.91119 A36 1.85567 0.00034 0.00109 0.00069 0.00179 1.85746 A37 1.94602 -0.00044 -0.00170 0.00086 -0.00084 1.94519 A38 1.91247 0.00070 0.00257 0.00046 0.00304 1.91551 A39 1.94757 0.00067 -0.00059 0.00257 0.00197 1.94955 A40 1.86902 0.00013 -0.00116 -0.00278 -0.00393 1.86509 A41 1.89330 0.00024 0.00216 0.00635 0.00849 1.90179 A42 1.89305 -0.00135 -0.00133 -0.00792 -0.00925 1.88380 A43 1.92750 -0.00018 0.00001 -0.00098 -0.00097 1.92653 A44 1.91052 0.00145 0.00144 0.00251 0.00396 1.91447 A45 1.94571 -0.00031 0.00181 -0.00248 -0.00067 1.94505 A46 1.90107 -0.00063 -0.00016 0.00078 0.00061 1.90168 A47 1.87852 0.00037 0.00018 0.00279 0.00297 1.88149 A48 1.89965 -0.00075 -0.00340 -0.00260 -0.00599 1.89366 A49 2.09993 -0.00059 -0.00050 -0.00108 -0.00158 2.09835 A50 2.00630 0.00124 0.00013 -0.00320 -0.00307 2.00323 A51 2.17694 -0.00065 0.00037 0.00428 0.00465 2.18159 A52 2.15360 -0.00086 0.00058 0.00103 0.00150 2.15509 A53 2.11537 -0.00425 -0.00874 -0.02541 -0.03422 2.08114 A54 2.01323 0.00508 0.00817 0.02303 0.03111 2.04435 D1 2.40214 -0.00229 -0.09874 -0.32433 -0.42314 1.97900 D2 0.23693 -0.00402 -0.09952 -0.32522 -0.42467 -0.18774 D3 -1.83097 0.00015 -0.09427 -0.30501 -0.39928 -2.23024 D4 2.95538 0.00060 -0.01337 -0.04040 -0.05376 2.90162 D5 -1.23269 0.00031 -0.01127 -0.03848 -0.04973 -1.28242 D6 0.86707 -0.00087 -0.01068 -0.03791 -0.04861 0.81846 D7 3.12185 0.00008 -0.00205 -0.00502 -0.00707 3.11478 D8 -0.02516 -0.00009 -0.00103 -0.00541 -0.00644 -0.03160 D9 2.08153 -0.00052 -0.02709 -0.07376 -0.10084 1.98069 D10 -2.04816 -0.00065 -0.02773 -0.07191 -0.09964 -2.14780 D11 -0.01973 -0.00036 -0.02471 -0.06832 -0.09305 -0.11278 D12 -1.09771 -0.00044 -0.02145 -0.07520 -0.09663 -1.19434 D13 1.05579 -0.00056 -0.02209 -0.07335 -0.09543 0.96036 D14 3.08422 -0.00028 -0.01907 -0.06976 -0.08884 2.99538 D15 -0.10430 0.00243 0.00199 -0.02197 -0.01984 -0.12414 D16 2.98990 0.00171 0.00432 -0.05481 -0.05065 2.93926 D17 3.07469 0.00235 -0.00366 -0.02056 -0.02406 3.05063 D18 -0.11429 0.00163 -0.00133 -0.05340 -0.05487 -0.16916 D19 0.86049 0.00252 -0.01103 -0.06554 -0.07656 0.78392 D20 2.96709 0.00022 -0.01507 -0.08912 -0.10425 2.86284 D21 -1.23226 0.00111 -0.01487 -0.07866 -0.09355 -1.32581 D22 2.92316 0.00140 -0.01043 -0.05833 -0.06867 2.85449 D23 -1.25343 -0.00090 -0.01446 -0.08192 -0.09635 -1.34978 D24 0.83041 -0.00001 -0.01426 -0.07145 -0.08565 0.74476 D25 -1.21490 0.00154 -0.01058 -0.05807 -0.06866 -1.28356 D26 0.89170 -0.00075 -0.01462 -0.08166 -0.09634 0.79536 D27 2.97554 0.00014 -0.01442 -0.07119 -0.08565 2.88989 D28 -3.14076 -0.00097 0.02341 0.03191 0.05532 -3.08544 D29 1.02414 0.00043 0.02054 0.02864 0.04918 1.07331 D30 -1.02454 -0.00020 0.02045 0.03162 0.05208 -0.97246 D31 1.06417 -0.00189 0.02114 0.01248 0.03363 1.09780 D32 -1.05412 -0.00048 0.01827 0.00920 0.02749 -1.02663 D33 -3.10279 -0.00112 0.01818 0.01219 0.03039 -3.07240 D34 -1.05452 -0.00090 0.02194 0.01375 0.03567 -1.01885 D35 3.11037 0.00050 0.01907 0.01048 0.02953 3.13990 D36 1.06170 -0.00013 0.01898 0.01346 0.03243 1.09413 D37 -0.97175 -0.00025 -0.00391 0.05054 0.04663 -0.92512 D38 -3.03778 -0.00057 -0.00308 0.05315 0.05008 -2.98770 D39 1.14847 0.00022 -0.00275 0.06111 0.05838 1.20685 D40 1.05614 0.00086 -0.00275 0.06020 0.05746 1.11360 D41 -1.00989 0.00054 -0.00192 0.06282 0.06091 -0.94899 D42 -3.10683 0.00133 -0.00159 0.07078 0.06920 -3.03762 D43 -3.11761 0.00013 -0.00321 0.05937 0.05614 -3.06148 D44 1.09954 -0.00020 -0.00239 0.06199 0.05959 1.15912 D45 -0.99739 0.00059 -0.00205 0.06995 0.06788 -0.92951 D46 0.88691 0.00030 -0.02387 -0.00840 -0.03228 0.85463 D47 2.97987 0.00033 -0.02316 -0.00646 -0.02962 2.95025 D48 -1.20059 0.00016 -0.02529 -0.00963 -0.03493 -1.23552 D49 -1.14812 -0.00126 -0.02340 -0.00037 -0.02379 -1.17191 D50 0.94485 -0.00123 -0.02268 0.00157 -0.02113 0.92371 D51 3.04757 -0.00140 -0.02481 -0.00160 -0.02644 3.02113 D52 3.03132 0.00102 -0.02258 0.00182 -0.02073 3.01058 D53 -1.15890 0.00105 -0.02186 0.00376 -0.01808 -1.17698 D54 0.94382 0.00088 -0.02399 0.00058 -0.02338 0.92044 D55 0.33103 0.00206 -0.06017 -0.16347 -0.22367 0.10736 D56 -2.76431 0.00267 -0.06278 -0.13216 -0.19519 -2.95950 D57 -1.76407 -0.00244 -0.06093 -0.16162 -0.22243 -1.98649 D58 1.42378 -0.00183 -0.06355 -0.13030 -0.19394 1.22984 D59 2.43767 -0.00291 -0.06324 -0.17933 -0.24234 2.19533 D60 -0.65767 -0.00231 -0.06586 -0.14802 -0.21386 -0.87152 D61 3.05883 -0.00049 0.00798 0.00596 0.01394 3.07277 D62 0.95203 -0.00060 0.00879 0.00775 0.01655 0.96858 D63 -1.09968 -0.00057 0.00746 0.00631 0.01378 -1.08590 D64 0.89701 0.00045 0.00985 0.00574 0.01559 0.91260 D65 -1.20978 0.00034 0.01067 0.00753 0.01820 -1.19158 D66 3.02169 0.00037 0.00933 0.00609 0.01543 3.03712 D67 -1.16647 0.00036 0.00907 0.00340 0.01246 -1.15401 D68 3.00992 0.00026 0.00989 0.00519 0.01507 3.02499 D69 0.95821 0.00029 0.00855 0.00375 0.01230 0.97051 D70 3.09376 0.00003 -0.00615 -0.01812 -0.02427 3.06949 D71 -0.05354 -0.00015 -0.00507 -0.01855 -0.02362 -0.07716 D72 -1.05299 -0.00008 -0.00640 -0.01900 -0.02540 -1.07839 D73 2.08291 -0.00026 -0.00533 -0.01943 -0.02476 2.05815 D74 0.96179 0.00003 -0.00565 -0.01803 -0.02368 0.93811 D75 -2.18550 -0.00016 -0.00457 -0.01846 -0.02303 -2.20853 Item Value Threshold Converged? Maximum Force 0.009045 0.002500 NO RMS Force 0.001969 0.001667 NO Maximum Displacement 1.183920 0.010000 NO RMS Displacement 0.268684 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.993720 0.000000 3 O 8.258532 9.670512 0.000000 4 O 7.548050 9.720870 2.243858 0.000000 5 O 2.578668 5.735585 6.013231 5.228917 0.000000 6 N 3.639474 5.609718 4.951814 4.269464 2.289951 7 C 2.408187 2.410133 7.582016 7.395127 3.505658 8 C 1.407324 3.745447 7.304748 6.683801 2.406415 9 C 2.660772 1.426348 9.124619 8.883257 4.622752 10 C 4.847542 7.021121 3.787538 2.818704 2.855864 11 C 5.890447 7.459529 2.461686 2.431773 3.844902 12 C 3.756640 2.896610 7.269431 7.220769 4.418778 13 C 3.021533 2.860608 7.168997 7.315934 3.463273 14 C 7.212576 8.993828 1.385332 1.200519 4.950153 15 C 2.380085 5.005455 5.926021 5.226428 1.225689 16 H 0.971472 4.700708 7.866703 7.135074 1.944891 17 H 4.416203 0.967705 10.601782 10.612996 6.402967 18 H 8.030131 9.095215 0.979140 3.027961 5.920233 19 H 3.953765 5.249776 5.287120 4.772578 3.171281 20 H 2.082277 4.118947 7.641418 6.830127 3.123485 21 H 2.951926 2.100128 9.566649 9.144431 5.055924 22 H 2.220094 2.091110 9.508479 9.180292 4.467054 23 H 5.451778 7.661145 4.046243 2.650629 3.665824 24 H 4.722294 7.396139 4.079977 2.881451 2.382578 25 H 6.225617 7.241699 2.733291 3.099270 4.520324 26 H 5.699410 7.141789 2.697943 3.156760 3.617118 27 H 2.653917 3.323714 7.554009 7.582194 3.177289 28 H 3.972926 3.350264 7.759120 7.475637 4.838478 29 H 4.535235 2.501827 7.871897 8.059004 5.348904 30 H 4.223130 3.855057 6.227849 6.298990 4.216145 31 H 3.906765 2.448105 7.788755 8.161307 4.547954 32 H 3.597458 3.825893 6.108967 6.405586 3.219242 6 7 8 9 10 6 N 0.000000 7 C 3.226558 0.000000 8 C 2.501780 1.562531 0.000000 9 C 4.654949 1.543221 2.480751 0.000000 10 C 1.463034 4.646559 3.879176 6.097906 0.000000 11 C 2.495476 5.242177 4.867819 6.777839 1.531378 12 C 3.257008 1.539653 2.566127 2.510688 4.608207 13 C 3.601059 1.533999 2.531785 2.517148 4.789821 14 C 3.844718 6.758657 6.270628 8.287578 2.533221 15 C 1.372962 2.628992 1.556964 3.900104 2.492250 16 H 3.585184 2.982957 1.926092 3.467967 4.587006 17 H 6.463354 3.240902 4.415565 1.954431 7.886144 18 H 4.825638 7.136378 7.048889 8.669093 3.887921 19 H 1.015037 3.008982 2.614500 4.406244 2.146237 20 H 2.695912 2.176446 1.104271 2.826290 4.048696 21 H 4.877485 2.172923 2.704121 1.104373 6.335753 22 H 5.023551 2.158846 2.641187 1.096333 6.409315 23 H 2.111880 5.305074 4.444965 6.689099 1.095335 24 H 2.051172 5.001882 4.038255 6.384357 1.090837 25 H 2.745318 5.172123 5.042559 6.697009 2.184151 26 H 2.780423 5.025415 4.803593 6.551475 2.170997 27 H 4.003232 2.172648 2.682692 2.818481 5.101388 28 H 3.517375 2.195869 2.776481 2.800202 4.860560 29 H 4.263222 2.167672 3.505462 2.693945 5.553946 30 H 2.668714 2.194796 2.906131 3.480074 3.844540 31 H 4.554827 2.163558 3.478696 2.691661 5.724158 32 H 3.073161 2.188578 2.877494 3.484014 4.056996 11 12 13 14 15 11 C 0.000000 12 C 5.016299 0.000000 13 C 5.052015 2.526535 0.000000 14 C 1.535516 6.523546 6.538483 0.000000 15 C 3.533133 3.303252 2.949637 4.847506 0.000000 16 H 5.603397 4.337123 3.192665 6.833022 2.217548 17 H 8.378335 3.821087 3.649505 9.909581 5.757479 18 H 2.389807 6.789039 6.612508 1.936386 5.761483 19 H 2.890594 2.592877 3.627926 4.275035 2.056314 20 H 5.181144 2.657585 3.463604 6.526262 2.162226 21 H 7.160216 2.727080 3.473346 8.641655 4.231682 22 H 7.168156 3.457054 2.756896 8.638378 4.013021 23 H 2.164676 5.093733 5.672348 2.715348 3.223743 24 H 2.157720 5.266637 5.019055 2.819180 2.514910 25 H 1.100216 4.635082 5.076151 2.148580 3.943676 26 H 1.098716 4.994096 4.525785 2.165981 3.479816 27 H 5.474930 3.477845 1.094450 6.883618 3.037739 28 H 5.465518 1.100776 3.493139 6.907055 3.655438 29 H 5.767902 1.091846 2.815718 7.269085 4.299110 30 H 4.050141 1.095239 2.741883 5.539980 3.096663 31 H 5.814063 2.823219 1.094016 7.296628 4.022903 32 H 4.091013 2.733235 1.097885 5.555364 2.722976 16 17 18 19 20 16 H 0.000000 17 H 5.144031 0.000000 18 H 7.677553 10.029514 0.000000 19 H 4.127410 6.138423 5.082429 0.000000 20 H 2.731744 4.752574 7.458655 2.566871 0.000000 21 H 3.887821 2.428804 9.177770 4.519480 2.602336 22 H 2.956620 2.260471 9.086764 4.980060 3.159713 23 H 5.278880 8.519732 4.322277 2.501177 4.351447 24 H 4.266869 8.204127 4.276794 2.968396 4.333977 25 H 6.093105 8.193130 2.454635 2.739805 5.255710 26 H 5.327596 8.041407 2.352676 3.275144 5.336513 27 H 2.609038 3.913739 7.054726 4.260399 3.745696 28 H 4.673827 4.155097 7.374467 2.728093 2.408804 29 H 5.141384 3.417128 7.291013 3.583150 3.651546 30 H 4.613471 4.808756 5.738313 1.936732 3.059405 31 H 4.159003 3.200744 7.133086 4.441167 4.306318 32 H 3.579038 4.673811 5.527270 3.176203 3.773015 21 22 23 24 25 21 H 0.000000 22 H 1.777548 0.000000 23 H 6.764417 7.058008 0.000000 24 H 6.675702 6.514324 1.767547 0.000000 25 H 7.034363 7.241494 2.573741 3.076732 0.000000 26 H 7.091601 6.860732 3.073962 2.470626 1.761037 27 H 3.810426 2.611487 6.033271 5.097722 5.696076 28 H 2.559012 3.774289 5.129457 5.561696 5.054871 29 H 2.995073 3.720568 6.065958 6.235468 5.277044 30 H 3.763887 4.317673 4.349493 4.618615 3.578498 31 H 3.715381 3.029072 6.595905 6.024447 5.704248 32 H 4.327902 3.789160 5.005996 4.338941 4.122702 26 27 28 29 30 26 H 0.000000 27 H 4.863555 0.000000 28 H 5.635322 4.331923 0.000000 29 H 5.656293 3.833366 1.760985 0.000000 30 H 4.076271 3.727169 1.787420 1.768646 0.000000 31 H 5.237068 1.781199 3.839284 2.673638 3.142021 32 H 3.492133 1.771403 3.743598 3.120272 2.490295 31 32 31 H 0.000000 32 H 1.778876 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.429049 1.966129 0.210452 2 8 0 -4.542950 -1.422241 0.197398 3 8 0 5.113091 -1.359127 0.722460 4 8 0 4.954404 0.545681 -0.452882 5 8 0 0.074587 1.921366 0.826355 6 7 0 0.697783 0.354454 -0.722931 7 6 0 -2.367657 -0.423266 -0.083474 8 6 0 -1.717229 0.948808 -0.452067 9 6 0 -3.892468 -0.217401 -0.202230 10 6 0 2.140288 0.571782 -0.611511 11 6 0 2.869814 -0.601615 0.048830 12 6 0 -1.933500 -1.536123 -1.054859 13 6 0 -2.005280 -0.795966 1.359762 14 6 0 4.389335 -0.380865 0.060397 15 6 0 -0.225515 1.099962 -0.032450 16 1 0 -1.821584 2.352425 0.862770 17 1 0 -5.480606 -1.223896 0.331234 18 1 0 4.488481 -2.014974 1.094538 19 1 0 0.356860 -0.359356 -1.358972 20 1 0 -1.766857 1.069879 -1.548558 21 1 0 -4.142384 0.052004 -1.243672 22 1 0 -4.182122 0.623271 0.439109 23 1 0 2.574197 0.773212 -1.596857 24 1 0 2.262111 1.468139 -0.001896 25 1 0 2.665890 -1.544151 -0.480808 26 1 0 2.511389 -0.739859 1.078196 27 1 0 -2.192471 0.048730 2.030037 28 1 0 -2.112754 -1.248769 -2.102238 29 1 0 -2.520425 -2.437835 -0.868951 30 1 0 -0.875478 -1.791067 -0.931797 31 1 0 -2.610739 -1.647660 1.683657 32 1 0 -0.945381 -1.067640 1.450080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701574 0.2248226 0.2069073 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1060.3614805339 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.060782396 A.U. after 14 cycles Convg = 0.8329D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014929967 RMS 0.002732335 Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00227 0.00231 0.00233 0.00241 0.00631 Eigenvalues --- 0.00815 0.01337 0.01364 0.01417 0.01732 Eigenvalues --- 0.02013 0.02201 0.02230 0.02621 0.04008 Eigenvalues --- 0.04338 0.04344 0.04365 0.04860 0.04956 Eigenvalues --- 0.05238 0.05301 0.05393 0.05460 0.05505 Eigenvalues --- 0.05587 0.05590 0.05912 0.05966 0.06218 Eigenvalues --- 0.08739 0.09546 0.09762 0.11188 0.12832 Eigenvalues --- 0.13065 0.13643 0.14193 0.14721 0.15901 Eigenvalues --- 0.15994 0.15998 0.16000 0.16003 0.16007 Eigenvalues --- 0.16027 0.16078 0.16250 0.16654 0.19277 Eigenvalues --- 0.20517 0.21718 0.22012 0.22214 0.22926 Eigenvalues --- 0.23963 0.24874 0.25028 0.26032 0.26337 Eigenvalues --- 0.26522 0.27160 0.27522 0.28331 0.34169 Eigenvalues --- 0.34197 0.34394 0.34435 0.34508 0.34528 Eigenvalues --- 0.34577 0.34582 0.34604 0.34612 0.34654 Eigenvalues --- 0.34719 0.34822 0.37398 0.38260 0.41240 Eigenvalues --- 0.41496 0.46231 0.51430 0.51582 0.62387 Eigenvalues --- 0.69826 0.74880 0.84762 0.93725 0.98737 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.44052 0.55948 Cosine: 0.992 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.14476285 RMS(Int)= 0.00555593 Iteration 2 RMS(Cart)= 0.01078354 RMS(Int)= 0.00004950 Iteration 3 RMS(Cart)= 0.00004730 RMS(Int)= 0.00004570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65946 0.00038 0.00395 0.00194 0.00589 2.66534 R2 1.83582 0.00645 -0.00233 0.00652 0.00419 1.84001 R3 2.69541 0.00061 -0.00080 0.00275 0.00195 2.69736 R4 1.82870 0.00024 0.00006 0.00056 0.00062 1.82932 R5 2.61790 -0.01493 -0.00926 -0.00955 -0.01880 2.59910 R6 1.85031 -0.00659 -0.00118 -0.00671 -0.00789 1.84241 R7 2.26865 0.00230 0.00064 0.00426 0.00491 2.27356 R8 2.31622 0.00322 -0.00225 0.00542 0.00316 2.31938 R9 2.76473 -0.00434 -0.00221 -0.00454 -0.00675 2.75798 R10 2.59452 -0.01092 0.00110 -0.00868 -0.00757 2.58695 R11 1.91814 -0.00494 -0.00061 -0.00475 -0.00536 1.91278 R12 2.95276 0.00962 -0.00391 0.00935 0.00543 2.95819 R13 2.91626 0.00151 0.00032 0.00087 0.00119 2.91745 R14 2.90952 0.00073 -0.00074 0.00348 0.00274 2.91226 R15 2.89884 0.00352 0.00259 0.00165 0.00424 2.90308 R16 2.94223 -0.00320 -0.00373 -0.00573 -0.00946 2.93277 R17 2.08677 -0.00163 0.00143 -0.00318 -0.00175 2.08502 R18 2.08696 -0.00036 0.00019 -0.00109 -0.00090 2.08606 R19 2.07177 -0.00235 0.00034 -0.00136 -0.00102 2.07075 R20 2.89389 0.00078 -0.00086 0.00409 0.00324 2.89712 R21 2.06988 -0.00074 0.00049 -0.00083 -0.00034 2.06954 R22 2.06138 0.00019 0.00007 0.00015 0.00022 2.06161 R23 2.90170 -0.00563 -0.00149 -0.00999 -0.01147 2.89023 R24 2.07911 -0.00017 0.00033 -0.00044 -0.00011 2.07900 R25 2.07627 -0.00049 0.00008 -0.00033 -0.00026 2.07601 R26 2.08016 -0.00142 -0.00047 -0.00124 -0.00171 2.07846 R27 2.06329 0.00125 0.00021 0.00028 0.00049 2.06378 R28 2.06970 0.00015 -0.00011 0.00039 0.00028 2.06998 R29 2.06821 0.00041 -0.00070 0.00102 0.00031 2.06852 R30 2.06739 -0.00089 -0.00013 -0.00001 -0.00014 2.06725 R31 2.07470 -0.00089 -0.00219 0.00127 -0.00093 2.07377 A1 1.86218 -0.00662 0.01604 -0.03064 -0.01460 1.84758 A2 1.88336 -0.00077 -0.00039 -0.00304 -0.00344 1.87993 A3 1.89793 0.00271 0.00318 0.01231 0.01548 1.91341 A4 2.14610 -0.00074 -0.00209 0.00674 0.00464 2.15074 A5 2.07527 0.00027 0.00052 -0.00461 -0.00411 2.07116 A6 2.06135 0.00048 0.00150 -0.00174 -0.00026 2.06109 A7 1.85043 0.00216 -0.00053 0.00835 0.00787 1.85830 A8 1.94818 -0.00012 -0.00934 0.01057 0.00125 1.94943 A9 1.91447 0.00040 0.00856 -0.00365 0.00492 1.91939 A10 1.90338 -0.00262 0.00117 -0.00829 -0.00712 1.89626 A11 1.91582 -0.00014 -0.00026 -0.00244 -0.00274 1.91309 A12 1.92982 0.00035 0.00035 -0.00424 -0.00395 1.92587 A13 1.88932 0.01139 -0.00612 0.02674 0.02056 1.90989 A14 1.86246 -0.00503 0.01734 -0.01349 0.00373 1.86619 A15 1.94492 -0.00548 -0.00135 -0.02749 -0.02863 1.91630 A16 2.00479 -0.00250 -0.00624 0.00640 0.00002 2.00481 A17 1.88788 -0.00066 -0.00595 0.00510 -0.00072 1.88716 A18 1.87552 0.00182 0.00226 0.00058 0.00293 1.87845 A19 1.89269 0.00060 -0.00047 0.00499 0.00452 1.89721 A20 1.94665 -0.00216 -0.00209 -0.00531 -0.00740 1.93925 A21 1.94264 0.00022 0.00055 -0.00342 -0.00288 1.93976 A22 1.90573 0.00009 -0.00033 0.00253 0.00221 1.90794 A23 1.89476 0.00132 0.00204 0.00212 0.00416 1.89892 A24 1.88053 0.00001 0.00039 -0.00067 -0.00031 1.88022 A25 1.97004 -0.00149 -0.00262 -0.00321 -0.00584 1.96420 A26 1.92772 -0.00072 0.00223 -0.00349 -0.00128 1.92644 A27 1.84911 0.00153 -0.00058 0.01208 0.01149 1.86060 A28 1.91782 0.00109 -0.00028 -0.00052 -0.00081 1.91701 A29 1.91287 0.00012 0.00467 -0.00510 -0.00042 1.91246 A30 1.88324 -0.00050 -0.00344 0.00073 -0.00271 1.88052 A31 1.94391 0.00069 0.00092 0.00357 0.00449 1.94840 A32 1.93965 -0.00040 -0.00042 -0.00258 -0.00301 1.93664 A33 1.92303 -0.00032 -0.00003 -0.00271 -0.00274 1.92028 A34 1.88620 -0.00007 0.00075 0.00058 0.00133 1.88753 A35 1.91119 -0.00023 -0.00041 -0.00019 -0.00060 1.91059 A36 1.85746 0.00032 -0.00088 0.00130 0.00041 1.85787 A37 1.94519 -0.00033 0.00042 0.00064 0.00105 1.94624 A38 1.91551 -0.00012 -0.00150 0.00243 0.00093 1.91643 A39 1.94955 0.00210 -0.00098 0.00295 0.00197 1.95152 A40 1.86509 0.00073 0.00194 0.00192 0.00386 1.86894 A41 1.90179 -0.00068 -0.00420 0.00325 -0.00094 1.90085 A42 1.88380 -0.00182 0.00457 -0.01165 -0.00708 1.87672 A43 1.92653 0.00061 0.00048 0.00209 0.00257 1.92909 A44 1.91447 0.00185 -0.00196 0.00505 0.00309 1.91757 A45 1.94505 -0.00054 0.00033 -0.00102 -0.00069 1.94436 A46 1.90168 -0.00153 -0.00030 -0.00382 -0.00412 1.89756 A47 1.88149 0.00017 -0.00147 0.00291 0.00144 1.88293 A48 1.89366 -0.00065 0.00296 -0.00549 -0.00253 1.89113 A49 2.09835 -0.00045 0.00078 -0.00255 -0.00177 2.09659 A50 2.00323 0.00162 0.00152 0.00519 0.00671 2.00994 A51 2.18159 -0.00118 -0.00230 -0.00265 -0.00495 2.17664 A52 2.15509 -0.00318 -0.00074 -0.00514 -0.00609 2.14900 A53 2.08114 0.00011 0.01692 -0.01733 -0.00062 2.08053 A54 2.04435 0.00317 -0.01539 0.02441 0.00881 2.05315 D1 1.97900 0.00108 0.20925 -0.06529 0.14412 2.12312 D2 -0.18774 0.00045 0.21001 -0.08057 0.12938 -0.05836 D3 -2.23024 0.00419 0.19745 -0.05848 0.13887 -2.09138 D4 2.90162 0.00117 0.02659 -0.01031 0.01628 2.91790 D5 -1.28242 0.00034 0.02459 -0.00720 0.01738 -1.26505 D6 0.81846 -0.00097 0.02404 -0.01402 0.01003 0.82849 D7 3.11478 0.00027 0.00350 -0.00024 0.00326 3.11804 D8 -0.03160 -0.00009 0.00318 -0.00122 0.00197 -0.02964 D9 1.98069 -0.00029 0.04987 -0.04438 0.00548 1.98617 D10 -2.14780 -0.00049 0.04928 -0.05001 -0.00073 -2.14853 D11 -0.11278 -0.00058 0.04601 -0.04415 0.00188 -0.11090 D12 -1.19434 -0.00028 0.04779 -0.03045 0.01732 -1.17702 D13 0.96036 -0.00049 0.04719 -0.03608 0.01111 0.97146 D14 2.99538 -0.00058 0.04393 -0.03022 0.01371 3.00909 D15 -0.12414 0.00172 0.00981 0.05531 0.06510 -0.05905 D16 2.93926 0.00319 0.02505 0.08365 0.10874 3.04800 D17 3.05063 0.00172 0.01190 0.04154 0.05340 3.10403 D18 -0.16916 0.00320 0.02713 0.06988 0.09704 -0.07211 D19 0.78392 0.00202 0.03786 0.04460 0.08243 0.86636 D20 2.86284 0.00216 0.05155 0.05060 0.10221 2.96505 D21 -1.32581 0.00239 0.04626 0.05918 0.10544 -1.22036 D22 2.85449 0.00012 0.03396 0.04543 0.07932 2.93381 D23 -1.34978 0.00026 0.04765 0.05143 0.09910 -1.25068 D24 0.74476 0.00049 0.04236 0.06001 0.10234 0.84709 D25 -1.28356 0.00077 0.03395 0.04468 0.07861 -1.20495 D26 0.79536 0.00091 0.04764 0.05068 0.09838 0.89374 D27 2.88989 0.00114 0.04235 0.05926 0.10162 2.99151 D28 -3.08544 -0.00266 -0.02736 -0.00240 -0.02977 -3.11521 D29 1.07331 -0.00045 -0.02432 -0.00053 -0.02485 1.04847 D30 -0.97246 -0.00126 -0.02575 -0.00233 -0.02808 -1.00054 D31 1.09780 -0.00235 -0.01663 -0.01524 -0.03187 1.06593 D32 -1.02663 -0.00014 -0.01359 -0.01337 -0.02696 -1.05359 D33 -3.07240 -0.00095 -0.01503 -0.01516 -0.03019 -3.10259 D34 -1.01885 -0.00105 -0.01764 -0.00328 -0.02092 -1.03977 D35 3.13990 0.00116 -0.01460 -0.00140 -0.01600 3.12390 D36 1.09413 0.00036 -0.01604 -0.00320 -0.01923 1.07489 D37 -0.92512 0.00032 -0.02306 0.05589 0.03283 -0.89228 D38 -2.98770 -0.00030 -0.02477 0.05157 0.02680 -2.96091 D39 1.20685 0.00071 -0.02887 0.06266 0.03378 1.24063 D40 1.11360 0.00128 -0.02841 0.06721 0.03879 1.15239 D41 -0.94899 0.00066 -0.03012 0.06288 0.03275 -0.91624 D42 -3.03762 0.00167 -0.03422 0.07397 0.03974 -2.99788 D43 -3.06148 -0.00036 -0.02776 0.05621 0.02847 -3.03301 D44 1.15912 -0.00098 -0.02947 0.05188 0.02243 1.18155 D45 -0.92951 0.00003 -0.03357 0.06297 0.02942 -0.90010 D46 0.85463 0.00111 0.01596 0.01235 0.02831 0.88294 D47 2.95025 0.00077 0.01465 0.01214 0.02679 2.97705 D48 -1.23552 0.00084 0.01727 0.00796 0.02523 -1.21028 D49 -1.17191 -0.00165 0.01176 0.00575 0.01753 -1.15438 D50 0.92371 -0.00199 0.01045 0.00555 0.01601 0.93973 D51 3.02113 -0.00192 0.01307 0.00137 0.01446 3.03558 D52 3.01058 0.00147 0.01025 0.02033 0.03058 3.04116 D53 -1.17698 0.00113 0.00894 0.02013 0.02906 -1.14792 D54 0.92044 0.00120 0.01156 0.01595 0.02750 0.94794 D55 0.10736 0.00789 0.11061 0.02052 0.13117 0.23853 D56 -2.95950 0.00664 0.09652 -0.00703 0.08958 -2.86992 D57 -1.98649 -0.00138 0.10999 -0.00759 0.10238 -1.88411 D58 1.22984 -0.00263 0.09591 -0.03515 0.06079 1.29063 D59 2.19533 -0.00026 0.11984 -0.01858 0.10117 2.29650 D60 -0.87152 -0.00151 0.10576 -0.04614 0.05957 -0.81195 D61 3.07277 -0.00069 -0.00689 0.02493 0.01803 3.09080 D62 0.96858 -0.00079 -0.00818 0.02353 0.01535 0.98393 D63 -1.08590 -0.00074 -0.00681 0.02523 0.01841 -1.06749 D64 0.91260 0.00050 -0.00771 0.03215 0.02444 0.93704 D65 -1.19158 0.00040 -0.00900 0.03076 0.02176 -1.16983 D66 3.03712 0.00045 -0.00763 0.03245 0.02482 3.06194 D67 -1.15401 0.00038 -0.00616 0.03465 0.02849 -1.12552 D68 3.02499 0.00028 -0.00745 0.03325 0.02580 3.05080 D69 0.97051 0.00033 -0.00608 0.03495 0.02887 0.99937 D70 3.06949 0.00014 0.01200 -0.00769 0.00431 3.07380 D71 -0.07716 -0.00024 0.01168 -0.00871 0.00297 -0.07419 D72 -1.07839 0.00003 0.01256 -0.00826 0.00431 -1.07408 D73 2.05815 -0.00035 0.01224 -0.00928 0.00297 2.06111 D74 0.93811 0.00024 0.01171 -0.00650 0.00520 0.94332 D75 -2.20853 -0.00013 0.01139 -0.00753 0.00386 -2.20467 Item Value Threshold Converged? Maximum Force 0.014930 0.002500 NO RMS Force 0.002732 0.001667 NO Maximum Displacement 0.524615 0.010000 NO RMS Displacement 0.149962 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.075202 0.000000 3 O 8.245613 9.502550 0.000000 4 O 7.542576 9.652939 2.236108 0.000000 5 O 2.592323 5.743553 6.020503 5.205231 0.000000 6 N 3.632048 5.630729 4.937556 4.262642 2.284071 7 C 2.430774 2.415384 7.457974 7.347774 3.463231 8 C 1.410439 3.757556 7.245906 6.677514 2.402884 9 C 2.742793 1.427380 8.995989 8.842019 4.642819 10 C 4.846406 7.007096 3.781535 2.815186 2.846799 11 C 5.885875 7.360335 2.453487 2.425367 3.861369 12 C 3.785380 2.876083 6.971587 7.079831 4.319877 13 C 3.004974 2.876908 7.171598 7.328718 3.418682 14 C 7.206036 8.883263 1.375382 1.203115 4.949003 15 C 2.381678 5.024397 5.910803 5.213751 1.227362 16 H 0.973690 4.872588 7.888665 7.084963 1.944117 17 H 4.511793 0.968035 10.455187 10.560195 6.440646 18 H 8.033981 8.910538 0.974964 3.026208 5.959420 19 H 3.938334 5.301846 5.262232 4.766487 3.165482 20 H 2.064165 4.081059 7.585422 6.869580 3.150201 21 H 3.038950 2.095481 9.376644 9.071787 5.069402 22 H 2.325805 2.089584 9.483387 9.207985 4.551494 23 H 5.447493 7.694895 4.046880 2.666946 3.641786 24 H 4.744401 7.382225 4.066166 2.855556 2.380373 25 H 6.217923 7.158112 2.727361 3.095838 4.542331 26 H 5.687577 6.963567 2.694562 3.150301 3.648775 27 H 2.632412 3.332658 7.694396 7.685835 3.221641 28 H 4.014539 3.347098 7.363055 7.267251 4.729983 29 H 4.567432 2.461003 7.565357 7.918890 5.261581 30 H 4.240154 3.825776 5.906052 6.155200 4.089262 31 H 3.917377 2.476045 7.735289 8.136143 4.501512 32 H 3.541539 3.844322 6.128514 6.411789 3.097610 6 7 8 9 10 6 N 0.000000 7 C 3.260489 0.000000 8 C 2.500724 1.565406 0.000000 9 C 4.660970 1.543850 2.490895 0.000000 10 C 1.459461 4.641998 3.881634 6.087909 0.000000 11 C 2.489136 5.166364 4.826658 6.694704 1.533090 12 C 3.225978 1.541103 2.570799 2.505992 4.524248 13 C 3.749382 1.536244 2.540355 2.517069 4.872472 14 C 3.837035 6.677322 6.238492 8.205835 2.533490 15 C 1.368953 2.627219 1.551955 3.915632 2.488714 16 H 3.547236 3.055370 1.920406 3.614425 4.543531 17 H 6.481980 3.245501 4.428778 1.953267 7.879579 18 H 4.827814 7.004354 6.989297 8.527199 3.898966 19 H 1.012199 3.101295 2.611581 4.419882 2.138223 20 H 2.679067 2.177746 1.103343 2.780518 4.071220 21 H 4.820406 2.174755 2.704519 1.103897 6.279776 22 H 5.074178 2.162085 2.669815 1.095793 6.456401 23 H 2.107715 5.355514 4.474702 6.717110 1.095156 24 H 2.056748 4.980792 4.061147 6.391764 1.090955 25 H 2.742177 5.127503 4.998219 6.612453 2.183451 26 H 2.763124 4.864606 4.721650 6.406985 2.170404 27 H 4.198390 2.176609 2.706738 2.811589 5.256933 28 H 3.371010 2.197222 2.767712 2.813292 4.689094 29 H 4.260100 2.169818 3.508671 2.673623 5.488222 30 H 2.688958 2.197599 2.928380 3.475750 3.778166 31 H 4.681169 2.167735 3.489479 2.700820 5.780905 32 H 3.259728 2.189700 2.873308 3.484317 4.153105 11 12 13 14 15 11 C 0.000000 12 C 4.786772 0.000000 13 C 5.118197 2.526103 0.000000 14 C 1.529445 6.306316 6.558761 0.000000 15 C 3.528427 3.245825 3.007108 4.837171 0.000000 16 H 5.619770 4.370439 3.285608 6.825989 2.198834 17 H 8.294445 3.799946 3.668066 9.816478 5.787663 18 H 2.399123 6.448937 6.638714 1.934741 5.765580 19 H 2.871158 2.653067 3.871944 4.260486 2.050256 20 H 5.132954 2.702530 3.478461 6.512847 2.159396 21 H 7.011264 2.735261 3.474610 8.509972 4.213380 22 H 7.173043 3.456339 2.749978 8.642584 4.078296 23 H 2.165456 5.112386 5.795109 2.727992 3.219054 24 H 2.159010 5.167676 5.027495 2.807656 2.526256 25 H 1.100159 4.427522 5.231159 2.144230 3.942289 26 H 1.098580 4.632734 4.508663 2.160112 3.466716 27 H 5.656288 3.481043 1.094615 7.018207 3.161986 28 H 5.127728 1.099873 3.492172 6.601433 3.548134 29 H 5.555127 1.092104 2.825988 7.053523 4.261638 30 H 3.805298 1.095387 2.729383 5.309643 3.046899 31 H 5.838242 2.810414 1.093942 7.271344 4.067137 32 H 4.191594 2.742735 1.097394 5.585139 2.757153 16 17 18 19 20 16 H 0.000000 17 H 5.342080 0.000000 18 H 7.747492 9.868391 0.000000 19 H 4.088200 6.168917 5.068153 0.000000 20 H 2.669365 4.697918 7.381613 2.500786 0.000000 21 H 3.992679 2.414823 8.961740 4.436064 2.536435 22 H 3.161993 2.258930 9.060825 5.022133 3.117129 23 H 5.188929 8.549256 4.333097 2.495225 4.413233 24 H 4.235390 8.210915 4.285925 2.969117 4.406322 25 H 6.115357 8.112466 2.463036 2.721022 5.171079 26 H 5.388224 7.893999 2.368463 3.239191 5.243185 27 H 2.753567 3.925321 7.235180 4.510030 3.755023 28 H 4.681288 4.150686 6.925136 2.588329 2.438356 29 H 5.204550 3.373536 6.937740 3.674650 3.673606 30 H 4.621916 4.780387 5.363718 2.142244 3.159186 31 H 4.285870 3.233942 7.097199 4.671649 4.315481 32 H 3.594521 4.694032 5.584870 3.502049 3.807825 21 22 23 24 25 21 H 0.000000 22 H 1.776529 0.000000 23 H 6.747855 7.120792 0.000000 24 H 6.665806 6.585168 1.765750 0.000000 25 H 6.853646 7.240880 2.563716 3.077250 0.000000 26 H 6.887641 6.829421 3.073917 2.479720 1.761151 27 H 3.802601 2.596510 6.196285 5.193381 5.944041 28 H 2.588217 3.792875 5.057562 5.421574 4.684385 29 H 2.985369 3.699576 6.100722 6.142746 5.098470 30 H 3.777827 4.319341 4.418875 4.503289 3.389983 31 H 3.726912 3.028921 6.703405 6.005722 5.826560 32 H 4.330626 3.781476 5.152284 4.309340 4.364937 26 27 28 29 30 26 H 0.000000 27 H 5.011726 0.000000 28 H 5.196089 4.335757 0.000000 29 H 5.301462 3.836713 1.762981 0.000000 30 H 3.650618 3.728625 1.786204 1.764410 0.000000 31 H 5.162785 1.778649 3.835799 2.671329 3.101343 32 H 3.482490 1.772069 3.741612 3.152850 2.488067 31 32 31 H 0.000000 32 H 1.776799 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.447556 1.998558 0.169698 2 8 0 -4.472202 -1.537669 0.113342 3 8 0 5.015494 -1.475785 0.640828 4 8 0 4.942079 0.557769 -0.286237 5 8 0 0.050903 1.923131 0.856831 6 7 0 0.709268 0.475824 -0.782936 7 6 0 -2.336072 -0.420649 -0.039278 8 6 0 -1.721355 0.959558 -0.448727 9 6 0 -3.857154 -0.311001 -0.279614 10 6 0 2.145497 0.654187 -0.594625 11 6 0 2.827014 -0.604540 -0.045531 12 6 0 -1.782175 -1.569913 -0.903795 13 6 0 -2.067488 -0.694095 1.448383 14 6 0 4.340248 -0.418871 0.076335 15 6 0 -0.232447 1.153125 -0.055978 16 1 0 -1.800904 2.494601 0.702478 17 1 0 -5.427911 -1.388691 0.152311 18 1 0 4.381275 -2.170892 0.896066 19 1 0 0.389169 -0.165754 -1.497401 20 1 0 -1.792728 1.055284 -1.545590 21 1 0 -4.043779 -0.096472 -1.346262 22 1 0 -4.246976 0.531040 0.303282 23 1 0 2.619303 0.952807 -1.535741 24 1 0 2.267495 1.474592 0.114060 25 1 0 2.639443 -1.470139 -0.698146 26 1 0 2.409099 -0.860017 0.937808 27 1 0 -2.367357 0.165007 2.056826 28 1 0 -1.865244 -1.343526 -1.976906 29 1 0 -2.357954 -2.480007 -0.722414 30 1 0 -0.735354 -1.789164 -0.667220 31 1 0 -2.635781 -1.570350 1.773851 32 1 0 -1.002839 -0.883918 1.634835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202883 0.2298440 0.2091525 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1061.1575204520 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.064132101 A.U. after 13 cycles Convg = 0.5399D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009584152 RMS 0.001366372 Step number 9 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00228 0.00230 0.00232 0.00241 0.00586 Eigenvalues --- 0.00991 0.01325 0.01368 0.01421 0.01712 Eigenvalues --- 0.02015 0.02164 0.02294 0.02509 0.04008 Eigenvalues --- 0.04320 0.04322 0.04397 0.04890 0.04966 Eigenvalues --- 0.05191 0.05287 0.05403 0.05447 0.05517 Eigenvalues --- 0.05564 0.05577 0.05831 0.05968 0.06114 Eigenvalues --- 0.08826 0.09565 0.09722 0.11250 0.12855 Eigenvalues --- 0.13023 0.13666 0.14223 0.14740 0.15706 Eigenvalues --- 0.15995 0.15998 0.15999 0.16005 0.16012 Eigenvalues --- 0.16026 0.16084 0.16094 0.16636 0.19459 Eigenvalues --- 0.19907 0.21719 0.21987 0.22152 0.22900 Eigenvalues --- 0.24071 0.24840 0.25088 0.26150 0.26334 Eigenvalues --- 0.26526 0.27028 0.27526 0.28747 0.34179 Eigenvalues --- 0.34231 0.34394 0.34435 0.34507 0.34528 Eigenvalues --- 0.34578 0.34591 0.34606 0.34624 0.34655 Eigenvalues --- 0.34724 0.34818 0.36915 0.37762 0.41238 Eigenvalues --- 0.41512 0.45909 0.50921 0.51434 0.62294 Eigenvalues --- 0.66387 0.73750 0.84146 0.93712 0.98563 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.48873 -0.21421 -0.27452 Cosine: 0.971 > 0.840 Length: 1.182 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08939699 RMS(Int)= 0.00170525 Iteration 2 RMS(Cart)= 0.00287437 RMS(Int)= 0.00003749 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00003746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003746 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66534 -0.00065 0.00068 -0.00123 -0.00055 2.66480 R2 1.84001 0.00467 0.00334 0.01057 0.01391 1.85392 R3 2.69736 -0.00035 0.00140 -0.00130 0.00009 2.69745 R4 1.82932 0.00003 0.00027 0.00016 0.00043 1.82975 R5 2.59910 -0.00958 -0.00405 -0.01215 -0.01620 2.58290 R6 1.84241 -0.00293 -0.00320 -0.00398 -0.00718 1.83523 R7 2.27356 -0.00010 0.00204 0.00014 0.00218 2.27574 R8 2.31938 0.00263 0.00280 0.00430 0.00710 2.32648 R9 2.75798 -0.00255 -0.00207 -0.00554 -0.00761 2.75037 R10 2.58695 -0.00832 -0.00431 -0.01436 -0.01867 2.56827 R11 1.91278 -0.00171 -0.00228 -0.00243 -0.00471 1.90807 R12 2.95819 0.00105 0.00483 -0.01045 -0.00562 2.95256 R13 2.91745 0.00001 0.00040 -0.00066 -0.00026 2.91720 R14 2.91226 -0.00039 0.00175 -0.00173 0.00002 2.91228 R15 2.90308 0.00164 0.00064 0.00470 0.00533 2.90841 R16 2.93277 -0.00317 -0.00255 -0.00646 -0.00901 2.92376 R17 2.08502 0.00018 -0.00165 0.00105 -0.00060 2.08442 R18 2.08606 -0.00007 -0.00055 -0.00025 -0.00080 2.08527 R19 2.07075 -0.00061 -0.00068 0.00087 0.00018 2.07093 R20 2.89712 0.00022 0.00206 0.00102 0.00308 2.90020 R21 2.06954 -0.00051 -0.00044 -0.00144 -0.00187 2.06767 R22 2.06161 -0.00009 0.00007 -0.00055 -0.00048 2.06113 R23 2.89023 -0.00286 -0.00478 -0.00719 -0.01197 2.87826 R24 2.07900 -0.00002 -0.00024 0.00002 -0.00022 2.07878 R25 2.07601 -0.00026 -0.00017 -0.00061 -0.00078 2.07524 R26 2.07846 -0.00037 -0.00058 -0.00058 -0.00116 2.07730 R27 2.06378 0.00082 0.00012 0.00139 0.00151 2.06529 R28 2.06998 0.00014 0.00020 0.00058 0.00077 2.07076 R29 2.06852 -0.00007 0.00054 -0.00064 -0.00010 2.06843 R30 2.06725 -0.00067 0.00000 -0.00103 -0.00102 2.06623 R31 2.07377 -0.00065 0.00076 -0.00190 -0.00113 2.07264 A1 1.84758 -0.00300 -0.01604 -0.01397 -0.03001 1.81756 A2 1.87993 -0.00035 -0.00146 -0.00191 -0.00337 1.87656 A3 1.91341 0.00090 0.00580 0.00513 0.01093 1.92434 A4 2.15074 -0.00093 0.00342 -0.00374 -0.00034 2.15039 A5 2.07116 0.00056 -0.00230 0.00243 0.00011 2.07127 A6 2.06109 0.00036 -0.00096 0.00135 0.00037 2.06146 A7 1.85830 -0.00008 0.00414 -0.01529 -0.01116 1.84714 A8 1.94943 -0.00036 0.00580 -0.00697 -0.00120 1.94823 A9 1.91939 0.00068 -0.00235 0.00653 0.00419 1.92358 A10 1.89626 -0.00040 -0.00413 0.00435 0.00015 1.89641 A11 1.91309 0.00011 -0.00119 0.00382 0.00261 1.91570 A12 1.92587 0.00004 -0.00213 0.00695 0.00482 1.93068 A13 1.90989 0.00334 0.01345 0.00798 0.02149 1.93138 A14 1.86619 -0.00119 -0.00780 0.01071 0.00275 1.86895 A15 1.91630 -0.00120 -0.01324 -0.00744 -0.02077 1.89553 A16 2.00481 -0.00159 0.00348 -0.01117 -0.00774 1.99706 A17 1.88716 -0.00014 0.00295 -0.00520 -0.00214 1.88502 A18 1.87845 0.00069 0.00018 0.00490 0.00491 1.88336 A19 1.89721 0.00007 0.00247 0.00333 0.00578 1.90299 A20 1.93925 -0.00115 -0.00246 -0.01013 -0.01259 1.92666 A21 1.93976 0.00055 -0.00172 0.00556 0.00381 1.94356 A22 1.90794 -0.00004 0.00126 -0.00213 -0.00086 1.90708 A23 1.89892 0.00044 0.00090 0.00186 0.00273 1.90165 A24 1.88022 0.00015 -0.00036 0.00158 0.00121 1.88143 A25 1.96420 -0.00091 -0.00140 -0.00405 -0.00547 1.95873 A26 1.92644 -0.00043 -0.00186 -0.00677 -0.00864 1.91780 A27 1.86060 0.00049 0.00594 0.00361 0.00957 1.87017 A28 1.91701 0.00070 -0.00024 0.00235 0.00205 1.91905 A29 1.91246 0.00053 -0.00280 0.00732 0.00452 1.91698 A30 1.88052 -0.00036 0.00058 -0.00225 -0.00166 1.87886 A31 1.94840 0.00007 0.00169 0.00004 0.00172 1.95012 A32 1.93664 -0.00009 -0.00124 -0.00061 -0.00185 1.93479 A33 1.92028 -0.00014 -0.00133 -0.00227 -0.00360 1.91669 A34 1.88753 0.00005 0.00023 0.00102 0.00126 1.88879 A35 1.91059 0.00003 -0.00006 0.00150 0.00144 1.91203 A36 1.85787 0.00010 0.00069 0.00043 0.00111 1.85898 A37 1.94624 0.00001 0.00028 0.00146 0.00174 1.94798 A38 1.91643 -0.00068 0.00129 -0.00525 -0.00396 1.91247 A39 1.95152 0.00046 0.00151 0.00050 0.00200 1.95352 A40 1.86894 0.00049 0.00081 0.00363 0.00443 1.87338 A41 1.90085 -0.00027 0.00187 -0.00417 -0.00230 1.89855 A42 1.87672 -0.00002 -0.00600 0.00407 -0.00192 1.87480 A43 1.92909 -0.00010 0.00099 -0.00098 0.00001 1.92910 A44 1.91757 0.00093 0.00260 0.00449 0.00709 1.92466 A45 1.94436 -0.00033 -0.00052 -0.00193 -0.00244 1.94192 A46 1.89756 -0.00052 -0.00185 -0.00346 -0.00531 1.89224 A47 1.88293 0.00021 0.00152 0.00108 0.00260 1.88553 A48 1.89113 -0.00021 -0.00288 0.00069 -0.00219 1.88894 A49 2.09659 0.00004 -0.00130 0.00136 0.00004 2.09663 A50 2.00994 0.00064 0.00244 0.00224 0.00467 2.01461 A51 2.17664 -0.00068 -0.00114 -0.00365 -0.00481 2.17184 A52 2.14900 -0.00005 -0.00257 0.00076 -0.00188 2.14712 A53 2.08053 0.00085 -0.00970 0.00488 -0.00488 2.07565 A54 2.05315 -0.00081 0.01285 -0.00599 0.00679 2.05994 D1 2.12312 -0.00155 -0.04573 -0.07346 -0.11903 2.00409 D2 -0.05836 -0.00089 -0.05335 -0.07157 -0.12483 -0.18319 D3 -2.09138 -0.00042 -0.04174 -0.07944 -0.12142 -2.21280 D4 2.91790 0.00065 -0.00680 0.00516 -0.00163 2.91627 D5 -1.26505 -0.00006 -0.00516 -0.00159 -0.00676 -1.27181 D6 0.82849 -0.00028 -0.00844 -0.00266 -0.01110 0.81739 D7 3.11804 0.00018 -0.00035 0.00549 0.00515 3.12319 D8 -0.02964 -0.00007 -0.00081 -0.00334 -0.00416 -0.03379 D9 1.98617 -0.00028 -0.02500 -0.03624 -0.06127 1.92490 D10 -2.14853 -0.00035 -0.02771 -0.04108 -0.06876 -2.21729 D11 -0.11090 -0.00072 -0.02463 -0.04524 -0.06987 -0.18077 D12 -1.17702 -0.00031 -0.01806 -0.03384 -0.05192 -1.22895 D13 0.97146 -0.00038 -0.02077 -0.03867 -0.05941 0.91205 D14 3.00909 -0.00075 -0.01769 -0.04283 -0.06053 2.94856 D15 -0.05905 0.00125 0.02637 0.03346 0.05982 0.00078 D16 3.04800 0.00080 0.03924 0.02152 0.06077 3.10877 D17 3.10403 0.00127 0.01949 0.03106 0.05053 -3.12862 D18 -0.07211 0.00083 0.03237 0.01911 0.05148 -0.02063 D19 0.86636 0.00109 0.01927 0.05517 0.07440 0.94076 D20 2.96505 0.00094 0.02133 0.06738 0.08871 3.05376 D21 -1.22036 0.00070 0.02585 0.06263 0.08843 -1.13193 D22 2.93381 0.00036 0.01992 0.04722 0.06716 3.00097 D23 -1.25068 0.00021 0.02198 0.05943 0.08147 -1.16921 D24 0.84709 -0.00004 0.02650 0.05467 0.08119 0.92828 D25 -1.20495 0.00064 0.01957 0.05593 0.07549 -1.12946 D26 0.89374 0.00049 0.02163 0.06814 0.08980 0.98354 D27 2.99151 0.00024 0.02615 0.06338 0.08952 3.08103 D28 -3.11521 -0.00175 0.00064 -0.05915 -0.05852 3.10946 D29 1.04847 -0.00036 0.00136 -0.04751 -0.04615 1.00231 D30 -1.00054 -0.00077 0.00057 -0.04927 -0.04869 -1.04923 D31 1.06593 -0.00106 -0.00635 -0.04460 -0.05094 1.01499 D32 -1.05359 0.00033 -0.00563 -0.03296 -0.03858 -1.09216 D33 -3.10259 -0.00008 -0.00641 -0.03471 -0.04111 3.13948 D34 -1.03977 -0.00093 -0.00043 -0.05806 -0.05851 -1.09828 D35 3.12390 0.00046 0.00028 -0.04642 -0.04614 3.07775 D36 1.07489 0.00005 -0.00050 -0.04818 -0.04868 1.02622 D37 -0.89228 0.00055 0.02885 -0.01167 0.01718 -0.87510 D38 -2.96091 0.00037 0.02684 -0.01371 0.01315 -2.94776 D39 1.24063 0.00054 0.03254 -0.01565 0.01690 1.25753 D40 1.15239 -0.00001 0.03473 -0.03175 0.00295 1.15534 D41 -0.91624 -0.00019 0.03273 -0.03379 -0.00108 -0.91732 D42 -2.99788 -0.00002 0.03842 -0.03573 0.00267 -2.99522 D43 -3.03301 -0.00009 0.02932 -0.02013 0.00919 -3.02382 D44 1.18155 -0.00028 0.02732 -0.02217 0.00516 1.18671 D45 -0.90010 -0.00010 0.03301 -0.02411 0.00891 -0.89119 D46 0.88294 0.00018 0.00497 0.03215 0.03712 0.92006 D47 2.97705 0.00006 0.00496 0.03011 0.03507 3.01212 D48 -1.21028 0.00020 0.00274 0.03271 0.03545 -1.17484 D49 -1.15438 -0.00018 0.00204 0.04466 0.04669 -1.10770 D50 0.93973 -0.00030 0.00203 0.04262 0.04464 0.98437 D51 3.03558 -0.00016 -0.00019 0.04521 0.04501 3.08059 D52 3.04116 0.00022 0.00925 0.03257 0.04184 3.08300 D53 -1.14792 0.00010 0.00924 0.03053 0.03979 -1.10813 D54 0.94794 0.00024 0.00702 0.03313 0.04016 0.98810 D55 0.23853 0.00096 0.00270 -0.00398 -0.00134 0.23719 D56 -2.86992 0.00141 -0.00980 0.00756 -0.00230 -2.87222 D57 -1.88411 -0.00140 -0.01102 -0.01482 -0.02580 -1.90992 D58 1.29063 -0.00095 -0.02353 -0.00328 -0.02676 1.26387 D59 2.29650 -0.00070 -0.01708 -0.00457 -0.02165 2.27485 D60 -0.81195 -0.00026 -0.02959 0.00696 -0.02261 -0.83456 D61 3.09080 -0.00038 0.01264 -0.02620 -0.01356 3.07724 D62 0.98393 -0.00042 0.01204 -0.02710 -0.01506 0.96887 D63 -1.06749 -0.00039 0.01278 -0.02585 -0.01307 -1.08057 D64 0.93704 0.00031 0.01623 -0.01633 -0.00010 0.93695 D65 -1.16983 0.00027 0.01563 -0.01723 -0.00159 -1.17142 D66 3.06194 0.00030 0.01637 -0.01597 0.00040 3.06233 D67 -1.12552 0.00001 0.01735 -0.01936 -0.00202 -1.12754 D68 3.05080 -0.00003 0.01675 -0.02027 -0.00352 3.04728 D69 0.99937 -0.00000 0.01749 -0.01901 -0.00153 0.99784 D70 3.07380 0.00006 -0.00456 -0.00111 -0.00567 3.06813 D71 -0.07419 -0.00020 -0.00503 -0.01038 -0.01541 -0.08960 D72 -1.07408 0.00001 -0.00487 -0.00116 -0.00603 -1.08012 D73 2.06111 -0.00025 -0.00535 -0.01043 -0.01577 2.04534 D74 0.94332 0.00017 -0.00396 0.00071 -0.00325 0.94006 D75 -2.20467 -0.00009 -0.00443 -0.00856 -0.01300 -2.21767 Item Value Threshold Converged? Maximum Force 0.009584 0.002500 NO RMS Force 0.001366 0.001667 YES Maximum Displacement 0.301836 0.010000 NO RMS Displacement 0.089987 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.135897 0.000000 3 O 8.172883 9.322459 0.000000 4 O 7.536543 9.537734 2.229532 0.000000 5 O 2.586909 5.790100 5.970038 5.198696 0.000000 6 N 3.624066 5.576580 4.922141 4.249101 2.277348 7 C 2.446306 2.420293 7.319223 7.265505 3.461425 8 C 1.410150 3.750553 7.176500 6.658318 2.398335 9 C 2.791710 1.427429 8.847242 8.756160 4.665945 10 C 4.839053 6.934770 3.773520 2.807964 2.833168 11 C 5.830885 7.222838 2.444548 2.417572 3.820041 12 C 3.800353 2.852139 6.743663 6.894306 4.262548 13 C 2.985961 2.922071 7.084540 7.307629 3.460127 14 C 7.165011 8.739743 1.366810 1.204270 4.918455 15 C 2.379938 5.022352 5.861356 5.199560 1.231118 16 H 0.981053 4.893646 7.777127 7.072024 1.912388 17 H 4.577480 0.968261 10.281110 10.455290 6.497637 18 H 7.948208 8.721087 0.971164 3.022792 5.905206 19 H 3.928372 5.225279 5.263357 4.744522 3.158472 20 H 2.048837 4.016173 7.564914 6.886622 3.144250 21 H 3.067783 2.086329 9.205164 8.945965 5.044103 22 H 2.404034 2.092354 9.385779 9.191338 4.625964 23 H 5.471494 7.609431 4.042030 2.657712 3.646482 24 H 4.750085 7.364664 4.061782 2.859142 2.381270 25 H 6.147310 6.958674 2.724289 3.085343 4.493022 26 H 5.596140 6.838315 2.688111 3.147949 3.584383 27 H 2.616751 3.358247 7.702602 7.771570 3.356069 28 H 4.040910 3.309150 7.105184 7.036479 4.646077 29 H 4.586377 2.427253 7.312438 7.717429 5.220647 30 H 4.240245 3.810209 5.668056 5.956125 4.012935 31 H 3.927929 2.557723 7.579164 8.057812 4.537662 32 H 3.472929 3.895982 6.058632 6.387436 3.075916 6 7 8 9 10 6 N 0.000000 7 C 3.232780 0.000000 8 C 2.493366 1.562430 0.000000 9 C 4.611228 1.543713 2.477985 0.000000 10 C 1.455432 4.591998 3.871084 6.028579 0.000000 11 C 2.482648 5.058050 4.773434 6.576919 1.534718 12 C 3.136788 1.541113 2.567293 2.506020 4.394573 13 C 3.796881 1.539067 2.543935 2.521579 4.889363 14 C 3.826235 6.568615 6.194117 8.090267 2.531083 15 C 1.359071 2.614192 1.547185 3.903887 2.476298 16 H 3.528050 3.009125 1.904430 3.629951 4.526085 17 H 6.427575 3.247724 4.419151 1.951200 7.812420 18 H 4.825526 6.859079 6.913987 8.368784 3.903170 19 H 1.009707 3.086434 2.605626 4.354068 2.132627 20 H 2.687966 2.173291 1.103027 2.717650 4.090051 21 H 4.722414 2.173687 2.665862 1.103476 6.176872 22 H 5.071890 2.164058 2.681710 1.095888 6.453531 23 H 2.097288 5.315961 4.486544 6.660755 1.094163 24 H 2.060161 4.957580 4.064291 6.373005 1.090702 25 H 2.727361 4.989399 4.928215 6.449840 2.183465 26 H 2.758907 4.741273 4.642458 6.283626 2.168900 27 H 4.306254 2.179067 2.728509 2.794304 5.357550 28 H 3.222858 2.198015 2.758754 2.815961 4.509769 29 H 4.180558 2.167523 3.503011 2.670895 5.360541 30 H 2.623547 2.199346 2.935024 3.476795 3.647597 31 H 4.696034 2.174973 3.496418 2.732483 5.757207 32 H 3.325188 2.189990 2.858733 3.487875 4.174181 11 12 13 14 15 11 C 0.000000 12 C 4.594509 0.000000 13 C 5.073515 2.532656 0.000000 14 C 1.523110 6.103011 6.508141 0.000000 15 C 3.487392 3.183195 3.047966 4.804830 0.000000 16 H 5.531188 4.314715 3.180555 6.759537 2.180241 17 H 8.162220 3.781089 3.701937 9.680718 5.789129 18 H 2.402674 6.224345 6.539281 1.931448 5.716180 19 H 2.883072 2.593351 3.940904 4.256417 2.039568 20 H 5.122600 2.731153 3.484365 6.511927 2.158699 21 H 6.864105 2.753178 3.477153 8.363289 4.156099 22 H 7.105022 3.458027 2.733771 8.585404 4.112750 23 H 2.167641 4.987370 5.817821 2.728970 3.221174 24 H 2.163548 5.064401 5.068759 2.811453 2.530882 25 H 1.100045 4.204017 5.157977 2.139552 3.888724 26 H 1.098168 4.441086 4.443584 2.155299 3.409093 27 H 5.698308 3.487487 1.094564 7.066452 3.271544 28 H 4.899093 1.099260 3.497621 6.360638 3.452303 29 H 5.355803 1.092902 2.832460 6.833315 4.211517 30 H 3.602886 1.095796 2.734867 5.093552 2.987059 31 H 5.739342 2.804777 1.093400 7.159777 4.090988 32 H 4.167093 2.766024 1.096794 5.543049 2.772392 16 17 18 19 20 16 H 0.000000 17 H 5.382208 0.000000 18 H 7.611208 9.682742 0.000000 19 H 4.069699 6.084644 5.092688 0.000000 20 H 2.682490 4.619431 7.358601 2.502573 0.000000 21 H 4.006858 2.404969 8.788552 4.317028 2.436396 22 H 3.222993 2.256278 8.943996 4.996747 3.072467 23 H 5.223693 8.468450 4.340384 2.464360 4.456322 24 H 4.233666 8.202353 4.290707 2.966139 4.426970 25 H 6.013006 7.914859 2.474887 2.729113 5.149428 26 H 5.241474 7.774225 2.371775 3.266147 5.206945 27 H 2.678656 3.935890 7.222223 4.612784 3.756896 28 H 4.653612 4.121113 6.678408 2.437109 2.463975 29 H 5.149281 3.346969 6.685266 3.619558 3.684943 30 H 4.538285 4.767215 5.131980 2.155574 3.223007 31 H 4.206466 3.306792 6.925252 4.707724 4.319682 32 H 3.415085 4.734831 5.512440 3.618293 3.824945 21 22 23 24 25 21 H 0.000000 22 H 1.777050 0.000000 23 H 6.646091 7.128906 0.000000 24 H 6.596924 6.625975 1.763674 0.000000 25 H 6.669289 7.125357 2.565360 3.079446 0.000000 26 H 6.740113 6.744126 3.073094 2.481131 1.761460 27 H 3.777845 2.555115 6.302029 5.330067 5.946034 28 H 2.610636 3.807119 4.877005 5.271694 4.424543 29 H 3.012262 3.688270 5.968004 6.046936 4.856454 30 H 3.793150 4.321313 4.300352 4.387487 3.169337 31 H 3.762560 3.036147 6.681073 6.015998 5.689070 32 H 4.331751 3.760146 5.180485 4.329487 4.337993 26 27 28 29 30 26 H 0.000000 27 H 5.031988 0.000000 28 H 4.980062 4.341642 0.000000 29 H 5.109851 3.832358 1.766011 0.000000 30 H 3.442525 3.745492 1.784566 1.764137 0.000000 31 H 5.050690 1.774775 3.835932 2.666200 3.079406 32 H 3.431318 1.773218 3.756303 3.188397 2.514255 31 32 31 H 0.000000 32 H 1.774470 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.452150 2.012584 0.222367 2 8 0 -4.382828 -1.638182 -0.001310 3 8 0 4.913785 -1.498990 0.678291 4 8 0 4.908571 0.490581 -0.327886 5 8 0 0.062858 1.977752 0.827031 6 7 0 0.688141 0.533270 -0.818815 7 6 0 -2.292731 -0.417818 -0.005979 8 6 0 -1.731042 0.981705 -0.414670 9 6 0 -3.805155 -0.370266 -0.311531 10 6 0 2.122745 0.681633 -0.623412 11 6 0 2.762516 -0.583542 -0.035717 12 6 0 -1.657267 -1.549559 -0.836869 13 6 0 -2.073053 -0.660491 1.497875 14 6 0 4.275247 -0.448972 0.080043 15 6 0 -0.236793 1.195363 -0.075038 16 1 0 -1.794372 2.433610 0.816109 17 1 0 -5.344802 -1.528021 -0.001254 18 1 0 4.268429 -2.165362 0.965737 19 1 0 0.359676 -0.082809 -1.548244 20 1 0 -1.849918 1.091398 -1.505772 21 1 0 -3.953743 -0.130784 -1.378410 22 1 0 -4.262542 0.431860 0.278691 23 1 0 2.603207 0.936522 -1.572823 24 1 0 2.269552 1.521039 0.057380 25 1 0 2.542163 -1.460828 -0.661748 26 1 0 2.335221 -0.791356 0.954335 27 1 0 -2.472572 0.173382 2.083631 28 1 0 -1.699593 -1.333882 -1.913932 29 1 0 -2.206228 -2.479584 -0.669150 30 1 0 -0.613972 -1.728862 -0.553750 31 1 0 -2.579742 -1.577163 1.811726 32 1 0 -1.006427 -0.760321 1.733034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1812358 0.2362757 0.2136913 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1064.9210917051 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.065300974 A.U. after 12 cycles Convg = 0.4707D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004288608 RMS 0.000634917 Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 4.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00231 0.00237 0.00242 0.00543 Eigenvalues --- 0.00813 0.01277 0.01386 0.01432 0.01680 Eigenvalues --- 0.02023 0.02215 0.02300 0.02498 0.04008 Eigenvalues --- 0.04242 0.04317 0.04452 0.04917 0.05079 Eigenvalues --- 0.05191 0.05294 0.05416 0.05444 0.05501 Eigenvalues --- 0.05536 0.05586 0.05839 0.05906 0.06121 Eigenvalues --- 0.08844 0.09558 0.09674 0.11305 0.12863 Eigenvalues --- 0.13010 0.13701 0.14273 0.14688 0.15946 Eigenvalues --- 0.15964 0.15996 0.16002 0.16005 0.16015 Eigenvalues --- 0.16048 0.16080 0.16420 0.16692 0.19414 Eigenvalues --- 0.21363 0.21716 0.21947 0.22268 0.22895 Eigenvalues --- 0.24274 0.24857 0.25090 0.26316 0.26338 Eigenvalues --- 0.26672 0.26837 0.27544 0.28819 0.34179 Eigenvalues --- 0.34202 0.34393 0.34433 0.34504 0.34537 Eigenvalues --- 0.34563 0.34584 0.34604 0.34616 0.34653 Eigenvalues --- 0.34777 0.34818 0.36490 0.37854 0.41254 Eigenvalues --- 0.41510 0.46030 0.50613 0.51435 0.62230 Eigenvalues --- 0.63710 0.73552 0.83619 0.93580 0.98400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.89529 0.40087 -0.12725 -0.16891 Cosine: 0.926 > 0.710 Length: 0.933 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03656261 RMS(Int)= 0.00061271 Iteration 2 RMS(Cart)= 0.00081135 RMS(Int)= 0.00003491 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66480 0.00035 0.00045 0.00021 0.00066 2.66545 R2 1.85392 0.00004 0.00058 0.00398 0.00456 1.85848 R3 2.69745 -0.00008 0.00084 -0.00111 -0.00027 2.69718 R4 1.82975 -0.00010 0.00012 -0.00020 -0.00008 1.82967 R5 2.58290 -0.00429 -0.00071 -0.00848 -0.00919 2.57371 R6 1.83523 0.00053 -0.00118 -0.00043 -0.00161 1.83363 R7 2.27574 -0.00012 0.00101 -0.00038 0.00063 2.27637 R8 2.32648 0.00025 0.00096 0.00180 0.00276 2.32924 R9 2.75037 0.00071 -0.00045 -0.00054 -0.00098 2.74939 R10 2.56827 -0.00103 -0.00066 -0.00690 -0.00757 2.56071 R11 1.90807 0.00018 -0.00089 -0.00010 -0.00099 1.90708 R12 2.95256 0.00283 0.00353 0.00199 0.00553 2.95809 R13 2.91720 -0.00039 0.00027 -0.00286 -0.00259 2.91460 R14 2.91228 -0.00041 0.00106 -0.00308 -0.00201 2.91027 R15 2.90841 -0.00057 -0.00019 -0.00016 -0.00034 2.90807 R16 2.92376 -0.00028 -0.00058 -0.00311 -0.00369 2.92006 R17 2.08442 0.00010 -0.00095 0.00136 0.00041 2.08483 R18 2.08527 0.00022 -0.00025 0.00059 0.00035 2.08561 R19 2.07093 -0.00016 -0.00044 0.00033 -0.00011 2.07082 R20 2.90020 -0.00019 0.00093 -0.00055 0.00038 2.90058 R21 2.06767 -0.00002 -0.00007 -0.00060 -0.00067 2.06699 R22 2.06113 -0.00014 0.00009 -0.00065 -0.00056 2.06057 R23 2.87826 0.00046 -0.00164 -0.00106 -0.00269 2.87557 R24 2.07878 0.00000 -0.00012 0.00008 -0.00005 2.07874 R25 2.07524 0.00008 -0.00002 0.00002 -0.00000 2.07524 R26 2.07730 0.00020 -0.00022 0.00062 0.00039 2.07770 R27 2.06529 0.00014 -0.00009 0.00098 0.00089 2.06617 R28 2.07076 -0.00070 0.00004 -0.00150 -0.00146 2.06929 R29 2.06843 -0.00018 0.00034 -0.00091 -0.00056 2.06786 R30 2.06623 -0.00001 0.00011 -0.00045 -0.00034 2.06589 R31 2.07264 -0.00019 0.00059 -0.00142 -0.00083 2.07181 A1 1.81756 0.00169 -0.00666 0.00805 0.00139 1.81896 A2 1.87656 0.00039 -0.00053 0.00147 0.00094 1.87750 A3 1.92434 -0.00024 0.00236 -0.00014 0.00222 1.92656 A4 2.15039 -0.00044 0.00212 -0.00379 -0.00169 2.14870 A5 2.07127 -0.00001 -0.00141 0.00110 -0.00033 2.07094 A6 2.06146 0.00045 -0.00063 0.00263 0.00198 2.06344 A7 1.84714 -0.00026 0.00368 -0.01041 -0.00667 1.84047 A8 1.94823 0.00115 0.00369 0.00812 0.01178 1.96001 A9 1.92358 0.00006 -0.00191 0.00943 0.00747 1.93105 A10 1.89641 -0.00067 -0.00252 -0.00580 -0.00829 1.88811 A11 1.91570 0.00021 -0.00100 -0.00269 -0.00370 1.91200 A12 1.93068 -0.00049 -0.00179 0.00050 -0.00141 1.92927 A13 1.93138 -0.00014 0.00593 -0.00417 0.00181 1.93318 A14 1.86895 -0.00207 -0.00511 -0.00509 -0.01034 1.85861 A15 1.89553 0.00037 -0.00584 0.00020 -0.00571 1.88982 A16 1.99706 0.00252 0.00295 0.00503 0.00796 2.00502 A17 1.88502 -0.00065 0.00204 -0.00238 -0.00030 1.88472 A18 1.88336 -0.00009 -0.00042 0.00656 0.00598 1.88934 A19 1.90299 -0.00083 0.00089 -0.00373 -0.00284 1.90015 A20 1.92666 0.00043 -0.00016 -0.00127 -0.00144 1.92522 A21 1.94356 0.00024 -0.00144 0.00453 0.00308 1.94664 A22 1.90708 -0.00011 0.00086 -0.00308 -0.00222 1.90486 A23 1.90165 0.00028 0.00025 0.00141 0.00166 1.90331 A24 1.88143 -0.00000 -0.00035 0.00210 0.00174 1.88318 A25 1.95873 0.00035 -0.00026 0.00047 0.00020 1.95893 A26 1.91780 0.00001 -0.00023 -0.00181 -0.00205 1.91575 A27 1.87017 -0.00033 0.00260 -0.00223 0.00037 1.87055 A28 1.91905 -0.00017 -0.00036 0.00060 0.00022 1.91928 A29 1.91698 0.00017 -0.00219 0.00489 0.00270 1.91968 A30 1.87886 -0.00004 0.00054 -0.00206 -0.00151 1.87735 A31 1.95012 0.00012 0.00084 0.00020 0.00104 1.95116 A32 1.93479 -0.00016 -0.00055 -0.00134 -0.00190 1.93289 A33 1.91669 -0.00008 -0.00043 -0.00126 -0.00169 1.91500 A34 1.88879 0.00005 0.00001 0.00095 0.00095 1.88974 A35 1.91203 0.00007 -0.00019 0.00211 0.00192 1.91395 A36 1.85898 -0.00000 0.00031 -0.00062 -0.00032 1.85865 A37 1.94798 -0.00011 -0.00001 -0.00081 -0.00083 1.94715 A38 1.91247 -0.00018 0.00120 -0.00415 -0.00295 1.90952 A39 1.95352 0.00008 0.00071 0.00086 0.00157 1.95509 A40 1.87338 -0.00008 0.00001 -0.00122 -0.00121 1.87217 A41 1.89855 0.00015 0.00140 -0.00016 0.00123 1.89977 A42 1.87480 0.00015 -0.00346 0.00566 0.00221 1.87700 A43 1.92910 -0.00032 0.00059 -0.00320 -0.00261 1.92649 A44 1.92466 -0.00036 0.00084 -0.00055 0.00028 1.92494 A45 1.94192 0.00034 -0.00006 0.00224 0.00218 1.94410 A46 1.89224 0.00021 -0.00056 -0.00087 -0.00143 1.89081 A47 1.88553 0.00000 0.00066 0.00002 0.00068 1.88621 A48 1.88894 0.00013 -0.00153 0.00241 0.00088 1.88982 A49 2.09663 -0.00004 -0.00079 0.00115 0.00036 2.09699 A50 2.01461 0.00020 0.00098 0.00101 0.00198 2.01659 A51 2.17184 -0.00016 -0.00018 -0.00212 -0.00230 2.16954 A52 2.14712 -0.00023 -0.00136 0.00087 -0.00054 2.14658 A53 2.07565 -0.00077 -0.00545 0.00096 -0.00454 2.07110 A54 2.05994 0.00099 0.00715 -0.00226 0.00485 2.06479 D1 2.00409 0.00073 -0.01633 -0.04438 -0.06063 1.94345 D2 -0.18319 -0.00092 -0.02034 -0.04450 -0.06469 -0.24787 D3 -2.21280 0.00008 -0.01360 -0.04960 -0.06343 -2.27622 D4 2.91627 0.00016 -0.00409 0.00655 0.00246 2.91873 D5 -1.27181 -0.00023 -0.00255 -0.00035 -0.00291 -1.27472 D6 0.81739 0.00021 -0.00408 0.00439 0.00033 0.81772 D7 3.12319 -0.00007 -0.00077 -0.00070 -0.00147 3.12172 D8 -0.03379 0.00007 -0.00007 0.00179 0.00173 -0.03207 D9 1.92490 -0.00029 -0.00899 -0.03426 -0.04326 1.88164 D10 -2.21729 -0.00026 -0.00985 -0.03447 -0.04431 -2.26159 D11 -0.18077 -0.00049 -0.00784 -0.03912 -0.04697 -0.22774 D12 -1.22895 -0.00047 -0.00576 -0.04089 -0.04665 -1.27560 D13 0.91205 -0.00044 -0.00661 -0.04109 -0.04770 0.86435 D14 2.94856 -0.00067 -0.00461 -0.04574 -0.05036 2.89821 D15 0.00078 -0.00003 0.00966 0.00796 0.01762 0.01840 D16 3.10877 -0.00014 0.01729 -0.00724 0.01005 3.11882 D17 -3.12862 0.00015 0.00646 0.01456 0.02101 -3.10761 D18 -0.02063 0.00004 0.01408 -0.00064 0.01344 -0.00719 D19 0.94076 0.00040 0.00369 -0.01233 -0.00865 0.93211 D20 3.05376 -0.00061 0.00337 -0.01857 -0.01515 3.03861 D21 -1.13193 0.00043 0.00617 -0.00872 -0.00258 -1.13451 D22 3.00097 0.00006 0.00486 -0.02121 -0.01641 2.98456 D23 -1.16921 -0.00095 0.00454 -0.02745 -0.02291 -1.19212 D24 0.92828 0.00009 0.00734 -0.01760 -0.01033 0.91795 D25 -1.12946 0.00028 0.00378 -0.00811 -0.00431 -1.13378 D26 0.98354 -0.00074 0.00346 -0.01435 -0.01081 0.97273 D27 3.08103 0.00030 0.00626 -0.00450 0.00176 3.08280 D28 3.10946 0.00022 0.00666 -0.04252 -0.03585 3.07361 D29 1.00231 0.00027 0.00578 -0.03681 -0.03102 0.97129 D30 -1.04923 0.00018 0.00558 -0.03840 -0.03281 -1.08204 D31 1.01499 -0.00064 0.00157 -0.04329 -0.04173 0.97326 D32 -1.09216 -0.00059 0.00070 -0.03759 -0.03691 -1.12907 D33 3.13948 -0.00068 0.00050 -0.03918 -0.03869 3.10079 D34 -1.09828 0.00025 0.00596 -0.03865 -0.03270 -1.13098 D35 3.07775 0.00030 0.00508 -0.03295 -0.02787 3.04988 D36 1.02622 0.00021 0.00488 -0.03454 -0.02966 0.99656 D37 -0.87510 0.00019 0.01580 0.03894 0.05475 -0.82035 D38 -2.94776 0.00048 0.01502 0.04364 0.05867 -2.88909 D39 1.25753 0.00036 0.01810 0.03876 0.05688 1.31440 D40 1.15534 0.00013 0.02088 0.02737 0.04824 1.20358 D41 -0.91732 0.00041 0.02010 0.03208 0.05215 -0.86516 D42 -2.99522 0.00030 0.02318 0.02720 0.05036 -2.94486 D43 -3.02382 -0.00035 0.01695 0.02068 0.03764 -2.98618 D44 1.18671 -0.00006 0.01617 0.02538 0.04155 1.22827 D45 -0.89119 -0.00017 0.01925 0.02050 0.03976 -0.85143 D46 0.92006 -0.00044 -0.00096 -0.02030 -0.02125 0.89881 D47 3.01212 -0.00060 -0.00074 -0.02379 -0.02452 2.98760 D48 -1.17484 -0.00045 -0.00214 -0.01967 -0.02179 -1.19663 D49 -1.10770 -0.00028 -0.00372 -0.01158 -0.01530 -1.12299 D50 0.98437 -0.00044 -0.00350 -0.01507 -0.01856 0.96580 D51 3.08059 -0.00029 -0.00490 -0.01094 -0.01584 3.06475 D52 3.08300 0.00073 0.00117 -0.00298 -0.00182 3.08117 D53 -1.10813 0.00056 0.00139 -0.00647 -0.00509 -1.11322 D54 0.98810 0.00072 -0.00001 -0.00234 -0.00237 0.98573 D55 0.23719 0.00089 0.00121 0.02833 0.02951 0.26669 D56 -2.87222 0.00098 -0.00620 0.04289 0.03667 -2.83555 D57 -1.90992 0.00093 -0.00455 0.03413 0.02964 -1.88028 D58 1.26387 0.00103 -0.01195 0.04869 0.03680 1.30067 D59 2.27485 0.00021 -0.00871 0.02926 0.02052 2.29537 D60 -0.83456 0.00030 -0.01611 0.04382 0.02769 -0.80687 D61 3.07724 0.00003 0.00912 -0.02136 -0.01225 3.06499 D62 0.96887 -0.00001 0.00892 -0.02178 -0.01286 0.95601 D63 -1.08057 0.00014 0.00915 -0.01943 -0.01028 -1.09085 D64 0.93695 -0.00010 0.00988 -0.01980 -0.00991 0.92704 D65 -1.17142 -0.00014 0.00968 -0.02021 -0.01052 -1.18194 D66 3.06233 0.00001 0.00992 -0.01786 -0.00795 3.05438 D67 -1.12754 -0.00005 0.01075 -0.02060 -0.00984 -1.13738 D68 3.04728 -0.00009 0.01056 -0.02101 -0.01045 3.03683 D69 0.99784 0.00005 0.01079 -0.01866 -0.00788 0.98997 D70 3.06813 -0.00008 -0.00223 -0.00556 -0.00779 3.06034 D71 -0.08960 0.00007 -0.00150 -0.00292 -0.00442 -0.09402 D72 -1.08012 -0.00016 -0.00238 -0.00647 -0.00885 -1.08897 D73 2.04534 -0.00002 -0.00165 -0.00383 -0.00548 2.03986 D74 0.94006 -0.00010 -0.00212 -0.00556 -0.00767 0.93239 D75 -2.21767 0.00004 -0.00139 -0.00291 -0.00430 -2.22197 Item Value Threshold Converged? Maximum Force 0.004289 0.002500 NO RMS Force 0.000635 0.001667 YES Maximum Displacement 0.177628 0.010000 NO RMS Displacement 0.036361 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.139679 0.000000 3 O 8.135507 9.334521 0.000000 4 O 7.518466 9.554211 2.225745 0.000000 5 O 2.571490 5.781028 5.930002 5.197677 0.000000 6 N 3.609452 5.599940 4.918151 4.245299 2.274714 7 C 2.450571 2.416598 7.314742 7.278222 3.454578 8 C 1.410498 3.745366 7.152173 6.652900 2.394630 9 C 2.782769 1.427288 8.845924 8.765027 4.646620 10 C 4.819913 6.955724 3.769391 2.805883 2.827102 11 C 5.800239 7.239861 2.440820 2.415116 3.786304 12 C 3.808313 2.813192 6.789212 6.952207 4.285655 13 C 3.001096 2.933287 7.073704 7.323132 3.453924 14 C 7.138618 8.755443 1.361947 1.204602 4.897352 15 C 2.369516 5.024490 5.834152 5.195218 1.232579 16 H 0.983467 4.871842 7.725213 7.059302 1.898295 17 H 4.582491 0.968218 10.291057 10.470204 6.486877 18 H 7.906908 8.734094 0.970313 3.019846 5.853722 19 H 3.918033 5.269500 5.277301 4.736578 3.156654 20 H 2.045186 3.998874 7.551593 6.886926 3.151178 21 H 3.026907 2.085326 9.209476 8.950044 5.011000 22 H 2.413012 2.094327 9.366991 9.193275 4.606164 23 H 5.462722 7.631271 4.036619 2.647631 3.657901 24 H 4.727762 7.385178 4.061224 2.868459 2.381947 25 H 6.110371 6.964073 2.726332 3.082310 4.451977 26 H 5.557081 6.859032 2.684665 3.148392 3.530115 27 H 2.625889 3.388800 7.658399 7.755107 3.320710 28 H 4.034846 3.293722 7.117229 7.051996 4.641735 29 H 4.581023 2.354068 7.419279 7.818171 5.251793 30 H 4.274988 3.757419 5.732706 6.055397 4.076983 31 H 3.932456 2.564240 7.604336 8.100259 4.534776 32 H 3.505055 3.896679 6.044683 6.413568 3.098636 6 7 8 9 10 6 N 0.000000 7 C 3.261459 0.000000 8 C 2.491898 1.565355 0.000000 9 C 4.630182 1.542342 2.472970 0.000000 10 C 1.454912 4.613034 3.867809 6.042589 0.000000 11 C 2.482557 5.063888 4.755288 6.583139 1.534919 12 C 3.209366 1.540047 2.579075 2.496564 4.464348 13 C 3.832739 1.538885 2.552812 2.517029 4.914259 14 C 3.824845 6.574810 6.180419 8.095925 2.530963 15 C 1.355067 2.621700 1.545231 3.901107 2.471221 16 H 3.520140 2.989673 1.907393 3.598754 4.512300 17 H 6.449445 3.245168 4.416596 1.951683 7.831496 18 H 4.824888 6.850651 6.885531 8.366475 3.901543 19 H 1.009184 3.136965 2.607980 4.395332 2.131539 20 H 2.684968 2.175782 1.103245 2.713088 4.091715 21 H 4.728759 2.170976 2.641304 1.103659 6.182506 22 H 5.089877 2.164040 2.692696 1.095833 6.462575 23 H 2.095101 5.342661 4.493228 6.682727 1.093806 24 H 2.059769 4.978486 4.061769 6.380558 1.090406 25 H 2.720367 4.982196 4.899621 6.450111 2.182253 26 H 2.762090 4.742633 4.617172 6.284640 2.167841 27 H 4.311937 2.176794 2.727046 2.794275 5.348934 28 H 3.246021 2.196635 2.750507 2.828312 4.534733 29 H 4.270042 2.164771 3.505719 2.633821 5.459472 30 H 2.757154 2.198926 2.976101 3.465429 3.774020 31 H 4.749824 2.174885 3.502249 2.719092 5.804875 32 H 3.377037 2.191065 2.880552 3.484171 4.214738 11 12 13 14 15 11 C 0.000000 12 C 4.652931 0.000000 13 C 5.077458 2.530397 0.000000 14 C 1.521685 6.157813 6.512989 0.000000 15 C 3.464061 3.218315 3.061341 4.789541 0.000000 16 H 5.490614 4.312843 3.153113 6.727768 2.176335 17 H 8.177300 3.745959 3.708447 9.694595 5.791065 18 H 2.401435 6.267051 6.520204 1.927950 5.683470 19 H 2.901719 2.696487 4.000059 4.263506 2.036714 20 H 5.113615 2.741721 3.491018 6.506633 2.161641 21 H 6.870955 2.758725 3.471853 8.369061 4.138304 22 H 7.098688 3.451005 2.715921 8.579298 4.114288 23 H 2.167713 5.059390 5.845406 2.725269 3.227388 24 H 2.165467 5.131962 5.099216 2.818527 2.530941 25 H 1.100021 4.247446 5.144097 2.139000 3.855489 26 H 1.098167 4.497229 4.443453 2.155453 3.376555 27 H 5.668678 3.483993 1.094267 7.038320 3.260538 28 H 4.917532 1.099469 3.493454 6.376295 3.452268 29 H 5.463772 1.093373 2.848060 6.938761 4.253459 30 H 3.700352 1.095022 2.716967 5.182186 3.066425 31 H 5.775993 2.804996 1.093220 7.195938 4.110414 32 H 4.174287 2.764331 1.096356 5.552479 2.807467 16 17 18 19 20 16 H 0.000000 17 H 5.361165 0.000000 18 H 7.547880 9.693484 0.000000 19 H 4.066328 6.126892 5.118926 0.000000 20 H 2.700672 4.606605 7.343058 2.491154 0.000000 21 H 3.961756 2.405604 8.795824 4.344469 2.411520 22 H 3.197259 2.259726 8.920576 5.036095 3.091965 23 H 5.229911 8.490208 4.339588 2.447584 4.469195 24 H 4.218985 8.219007 4.289612 2.961714 4.426744 25 H 5.965596 7.920424 2.481162 2.746435 5.131967 26 H 5.180018 7.790945 2.368727 3.298200 5.191462 27 H 2.630210 3.964267 7.170250 4.642267 3.756223 28 H 4.644189 4.113111 6.692065 2.482239 2.456605 29 H 5.135874 3.272046 6.795413 3.736903 3.674764 30 H 4.565536 4.717667 5.183837 2.324553 3.270279 31 H 4.168966 3.300795 6.945105 4.790073 4.322912 32 H 3.413994 4.733281 5.483592 3.685479 3.842961 21 22 23 24 25 21 H 0.000000 22 H 1.778282 0.000000 23 H 6.661433 7.150609 0.000000 24 H 6.589505 6.627543 1.762174 0.000000 25 H 6.677676 7.113888 2.567957 3.079394 0.000000 26 H 6.741287 6.726221 3.071938 2.479223 1.761227 27 H 3.767412 2.541845 6.299691 5.323875 5.904766 28 H 2.640544 3.824791 4.907796 5.293235 4.434328 29 H 2.987140 3.649688 6.063747 6.141753 4.954855 30 H 3.803616 4.312968 4.427531 4.512197 3.239884 31 H 3.756862 2.996189 6.729113 6.065947 5.709911 32 H 4.328847 3.749362 5.220057 4.386086 4.316229 26 27 28 29 30 26 H 0.000000 27 H 4.994099 0.000000 28 H 4.997234 4.335669 0.000000 29 H 5.223554 3.842208 1.765772 0.000000 30 H 3.529377 3.731328 1.784890 1.765320 0.000000 31 H 5.088239 1.773470 3.842337 2.687355 3.053732 32 H 3.434309 1.773058 3.743829 3.213305 2.497392 31 32 31 H 0.000000 32 H 1.774533 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.417551 2.018671 0.230253 2 8 0 -4.403189 -1.604433 -0.029176 3 8 0 4.903055 -1.500481 0.689358 4 8 0 4.917549 0.471176 -0.343259 5 8 0 0.077057 1.941755 0.849590 6 7 0 0.701916 0.550348 -0.837971 7 6 0 -2.298072 -0.417981 -0.001595 8 6 0 -1.715805 0.976326 -0.410508 9 6 0 -3.810355 -0.333065 -0.292468 10 6 0 2.135159 0.691145 -0.631186 11 6 0 2.763244 -0.575942 -0.034548 12 6 0 -1.710603 -1.566195 -0.843159 13 6 0 -2.076122 -0.679749 1.498533 14 6 0 4.276140 -0.457445 0.077841 15 6 0 -0.221828 1.181207 -0.073169 16 1 0 -1.766630 2.393532 0.865067 17 1 0 -5.363634 -1.482485 -0.018194 18 1 0 4.253903 -2.157147 0.987516 19 1 0 0.377119 -0.033726 -1.594157 20 1 0 -1.843023 1.092328 -1.500237 21 1 0 -3.960396 -0.051929 -1.349119 22 1 0 -4.250948 0.453063 0.331015 23 1 0 2.622874 0.939411 -1.578239 24 1 0 2.281638 1.533784 0.045194 25 1 0 2.531171 -1.454752 -0.654129 26 1 0 2.333249 -0.771139 0.956902 27 1 0 -2.439361 0.165705 2.090719 28 1 0 -1.717873 -1.325610 -1.915958 29 1 0 -2.319469 -2.464207 -0.707807 30 1 0 -0.686910 -1.813123 -0.542903 31 1 0 -2.617707 -1.576477 1.811095 32 1 0 -1.013327 -0.822970 1.726462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1855172 0.2356228 0.2136345 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1064.7169449561 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.065409821 A.U. after 12 cycles Convg = 0.6079D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003598857 RMS 0.000709180 Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.23D-01 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00230 0.00238 0.00291 0.00405 Eigenvalues --- 0.00717 0.01243 0.01390 0.01434 0.01629 Eigenvalues --- 0.02027 0.02215 0.02303 0.02834 0.04008 Eigenvalues --- 0.04312 0.04436 0.04516 0.05046 0.05138 Eigenvalues --- 0.05217 0.05420 0.05426 0.05484 0.05544 Eigenvalues --- 0.05585 0.05671 0.05845 0.05963 0.06109 Eigenvalues --- 0.09058 0.09549 0.09674 0.11310 0.12873 Eigenvalues --- 0.13013 0.13695 0.14588 0.15056 0.15919 Eigenvalues --- 0.15955 0.15996 0.16005 0.16010 0.16033 Eigenvalues --- 0.16049 0.16084 0.16479 0.16741 0.19603 Eigenvalues --- 0.21688 0.21893 0.22206 0.22444 0.23031 Eigenvalues --- 0.24773 0.25072 0.25626 0.26337 0.26479 Eigenvalues --- 0.26658 0.27537 0.28410 0.32182 0.34179 Eigenvalues --- 0.34283 0.34396 0.34434 0.34509 0.34531 Eigenvalues --- 0.34582 0.34601 0.34615 0.34646 0.34688 Eigenvalues --- 0.34813 0.35288 0.36701 0.38254 0.41252 Eigenvalues --- 0.41523 0.46287 0.51433 0.51662 0.62508 Eigenvalues --- 0.63208 0.73417 0.82919 0.93629 0.98402 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.38078 0.28930 0.05576 0.07813 -0.14538 DIIS coeff's: 0.00746 0.28626 0.15755 -0.21011 0.09026 DIIS coeff's: 0.00998 Cosine: 0.598 > 0.000 Length: 3.378 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.14323960 RMS(Int)= 0.00931061 Iteration 2 RMS(Cart)= 0.01104376 RMS(Int)= 0.00022203 Iteration 3 RMS(Cart)= 0.00021930 RMS(Int)= 0.00003761 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003761 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66545 0.00049 0.00326 0.00067 0.00393 2.66938 R2 1.85848 -0.00206 -0.00897 0.00091 -0.00806 1.85042 R3 2.69718 0.00021 -0.00065 0.00029 -0.00036 2.69683 R4 1.82967 -0.00003 0.00026 -0.00028 -0.00001 1.82965 R5 2.57371 -0.00102 -0.00286 -0.00134 -0.00419 2.56951 R6 1.83363 0.00133 0.00035 0.00106 0.00142 1.83504 R7 2.27637 0.00032 0.00025 0.00000 0.00026 2.27662 R8 2.32924 -0.00069 -0.00628 0.00147 -0.00481 2.32442 R9 2.74939 0.00128 -0.00098 0.00187 0.00090 2.75028 R10 2.56071 0.00186 0.00999 -0.00177 0.00823 2.56893 R11 1.90708 0.00119 0.00026 0.00093 0.00120 1.90828 R12 2.95809 -0.00067 -0.00156 0.00069 -0.00086 2.95723 R13 2.91460 0.00186 0.00405 0.00043 0.00449 2.91909 R14 2.91027 0.00033 0.00125 -0.00039 0.00086 2.91112 R15 2.90807 -0.00054 0.00105 -0.00089 0.00015 2.90823 R16 2.92006 0.00018 -0.00283 0.00152 -0.00131 2.91875 R17 2.08483 -0.00044 0.00134 -0.00031 0.00103 2.08586 R18 2.08561 0.00007 0.00010 0.00026 0.00035 2.08597 R19 2.07082 -0.00027 -0.00005 -0.00018 -0.00023 2.07060 R20 2.90058 -0.00026 -0.00177 -0.00021 -0.00197 2.89860 R21 2.06699 0.00008 0.00131 -0.00011 0.00120 2.06820 R22 2.06057 0.00005 0.00069 -0.00043 0.00026 2.06083 R23 2.87557 0.00128 0.00152 0.00174 0.00326 2.87883 R24 2.07874 0.00002 0.00042 -0.00003 0.00039 2.07913 R25 2.07524 0.00011 0.00012 0.00028 0.00040 2.07564 R26 2.07770 0.00013 -0.00069 0.00040 -0.00029 2.07740 R27 2.06617 -0.00049 -0.00070 -0.00010 -0.00080 2.06537 R28 2.06929 0.00043 0.00024 -0.00016 0.00008 2.06937 R29 2.06786 0.00022 -0.00051 0.00022 -0.00028 2.06758 R30 2.06589 0.00017 0.00018 -0.00002 0.00016 2.06604 R31 2.07181 0.00007 -0.00135 -0.00015 -0.00151 2.07031 A1 1.81896 0.00074 0.02041 0.00108 0.02149 1.84045 A2 1.87750 0.00028 0.00055 0.00040 0.00096 1.87846 A3 1.92656 -0.00025 0.00086 -0.00071 0.00015 1.92671 A4 2.14870 0.00029 -0.00128 0.00006 -0.00121 2.14749 A5 2.07094 -0.00012 0.00044 -0.00049 -0.00004 2.07090 A6 2.06344 -0.00017 0.00077 0.00042 0.00119 2.06463 A7 1.84047 0.00104 0.01046 -0.00023 0.01026 1.85072 A8 1.96001 -0.00165 -0.01322 -0.00065 -0.01385 1.94616 A9 1.93105 0.00015 0.00077 0.00184 0.00269 1.93374 A10 1.88811 0.00079 0.00444 0.00007 0.00449 1.89261 A11 1.91200 -0.00077 0.00087 -0.00120 -0.00026 1.91175 A12 1.92927 0.00047 -0.00264 0.00008 -0.00255 1.92673 A13 1.93318 0.00128 -0.01266 0.00426 -0.00844 1.92475 A14 1.85861 0.00185 0.01826 -0.00119 0.01722 1.87583 A15 1.88982 -0.00065 0.00708 -0.00150 0.00572 1.89555 A16 2.00502 -0.00360 -0.00737 -0.00146 -0.00886 1.99616 A17 1.88472 0.00028 -0.00172 -0.00327 -0.00497 1.87974 A18 1.88934 0.00093 -0.00307 0.00317 0.00026 1.88960 A19 1.90015 0.00061 0.00155 -0.00091 0.00065 1.90079 A20 1.92522 0.00013 -0.00031 0.00168 0.00146 1.92668 A21 1.94664 -0.00067 -0.00424 0.00086 -0.00334 1.94330 A22 1.90486 0.00002 0.00216 -0.00130 0.00088 1.90573 A23 1.90331 0.00004 0.00144 0.00006 0.00147 1.90478 A24 1.88318 -0.00012 -0.00067 -0.00045 -0.00104 1.88213 A25 1.95893 0.00042 -0.00255 0.00175 -0.00078 1.95815 A26 1.91575 -0.00000 0.00540 0.00028 0.00567 1.92141 A27 1.87055 -0.00023 -0.00177 -0.00165 -0.00346 1.86709 A28 1.91928 -0.00018 -0.00089 -0.00028 -0.00115 1.91813 A29 1.91968 -0.00012 0.00289 -0.00049 0.00242 1.92210 A30 1.87735 0.00010 -0.00308 0.00031 -0.00281 1.87455 A31 1.95116 0.00006 0.00011 0.00120 0.00130 1.95246 A32 1.93289 -0.00015 0.00102 -0.00172 -0.00070 1.93219 A33 1.91500 0.00004 0.00202 -0.00071 0.00130 1.91630 A34 1.88974 0.00010 0.00010 0.00072 0.00082 1.89056 A35 1.91395 -0.00003 -0.00232 0.00101 -0.00131 1.91263 A36 1.85865 -0.00003 -0.00104 -0.00054 -0.00157 1.85708 A37 1.94715 0.00012 0.00093 -0.00043 0.00052 1.94767 A38 1.90952 0.00027 0.00208 -0.00102 0.00106 1.91058 A39 1.95509 -0.00033 -0.00391 0.00192 -0.00198 1.95310 A40 1.87217 -0.00014 0.00187 -0.00107 0.00081 1.87298 A41 1.89977 -0.00023 -0.00322 -0.00148 -0.00469 1.89508 A42 1.87700 0.00033 0.00250 0.00205 0.00455 1.88155 A43 1.92649 0.00021 0.00146 -0.00026 0.00121 1.92770 A44 1.92494 -0.00064 -0.00413 -0.00096 -0.00509 1.91985 A45 1.94410 0.00019 -0.00138 0.00141 0.00003 1.94413 A46 1.89081 0.00019 0.00281 -0.00081 0.00201 1.89282 A47 1.88621 -0.00015 -0.00195 0.00001 -0.00193 1.88428 A48 1.88982 0.00020 0.00335 0.00059 0.00394 1.89376 A49 2.09699 0.00003 0.00201 -0.00175 0.00027 2.09726 A50 2.01659 -0.00001 -0.00099 0.00130 0.00030 2.01689 A51 2.16954 -0.00002 -0.00102 0.00046 -0.00056 2.16898 A52 2.14658 0.00064 0.00035 -0.00005 0.00025 2.14684 A53 2.07110 0.00189 0.02067 -0.00138 0.01924 2.09034 A54 2.06479 -0.00250 -0.02090 0.00204 -0.01891 2.04587 D1 1.94345 -0.00065 0.27754 -0.02975 0.24783 2.19128 D2 -0.24787 0.00176 0.28265 -0.02984 0.25263 0.00476 D3 -2.27622 0.00004 0.27240 -0.03218 0.24036 -2.03586 D4 2.91873 -0.00013 0.03101 -0.00333 0.02770 2.94643 D5 -1.27472 0.00035 0.03446 -0.00447 0.03006 -1.24466 D6 0.81772 -0.00015 0.03097 -0.00334 0.02754 0.84526 D7 3.12172 0.00005 0.00346 -0.00058 0.00289 3.12461 D8 -0.03207 -0.00000 0.00405 -0.00019 0.00386 -0.02821 D9 1.88164 -0.00050 0.10681 -0.03907 0.06774 1.94938 D10 -2.26159 -0.00045 0.10784 -0.03803 0.06979 -2.19181 D11 -0.22774 -0.00045 0.10589 -0.03843 0.06750 -0.16024 D12 -1.27560 -0.00041 0.10274 -0.03919 0.06354 -1.21206 D13 0.86435 -0.00035 0.10377 -0.03814 0.06559 0.92994 D14 2.89821 -0.00036 0.10182 -0.03855 0.06330 2.96151 D15 0.01840 -0.00090 -0.00112 -0.01214 -0.01324 0.00516 D16 3.11882 0.00025 0.00473 0.00552 0.01025 3.12907 D17 -3.10761 -0.00099 0.00297 -0.01202 -0.00905 -3.11666 D18 -0.00719 0.00015 0.00882 0.00564 0.01444 0.00725 D19 0.93211 -0.00046 0.03413 0.00163 0.03575 0.96786 D20 3.03861 0.00038 0.04340 0.00228 0.04559 3.08420 D21 -1.13451 -0.00058 0.03364 0.00300 0.03661 -1.09790 D22 2.98456 0.00025 0.03871 0.00124 0.03999 3.02455 D23 -1.19212 0.00109 0.04797 0.00189 0.04983 -1.14229 D24 0.91795 0.00013 0.03821 0.00260 0.04084 0.95879 D25 -1.13378 -0.00022 0.02634 0.00225 0.02865 -1.10513 D26 0.97273 0.00061 0.03560 0.00289 0.03849 1.01121 D27 3.08280 -0.00035 0.02584 0.00361 0.02950 3.11230 D28 3.07361 0.00005 0.00228 0.00045 0.00271 3.07632 D29 0.97129 -0.00049 0.00027 -0.00026 0.00001 0.97129 D30 -1.08204 -0.00038 -0.00104 0.00098 -0.00008 -1.08212 D31 0.97326 0.00101 0.00974 0.00130 0.01104 0.98430 D32 -1.12907 0.00047 0.00774 0.00058 0.00834 -1.12073 D33 3.10079 0.00059 0.00642 0.00183 0.00825 3.10905 D34 -1.13098 0.00041 0.00969 0.00187 0.01156 -1.11942 D35 3.04988 -0.00013 0.00768 0.00115 0.00886 3.05874 D36 0.99656 -0.00001 0.00637 0.00240 0.00877 1.00533 D37 -0.82035 -0.00053 -0.04121 -0.01099 -0.05223 -0.87257 D38 -2.88909 -0.00060 -0.04547 -0.00874 -0.05424 -2.94332 D39 1.31440 -0.00098 -0.04749 -0.01184 -0.05936 1.25504 D40 1.20358 0.00029 -0.03324 -0.01159 -0.04484 1.15874 D41 -0.86516 0.00021 -0.03750 -0.00935 -0.04685 -0.91201 D42 -2.94486 -0.00016 -0.03952 -0.01244 -0.05198 -2.99684 D43 -2.98618 0.00012 -0.03094 -0.01297 -0.04388 -3.03006 D44 1.22827 0.00005 -0.03520 -0.01073 -0.04589 1.18237 D45 -0.85143 -0.00033 -0.03722 -0.01382 -0.05102 -0.90245 D46 0.89881 0.00090 0.02104 -0.00105 0.01999 0.91880 D47 2.98760 0.00087 0.02286 -0.00283 0.02002 3.00762 D48 -1.19663 0.00083 0.02341 -0.00181 0.02159 -1.17504 D49 -1.12299 0.00001 0.00722 -0.00112 0.00609 -1.11690 D50 0.96580 -0.00002 0.00903 -0.00290 0.00612 0.97192 D51 3.06475 -0.00007 0.00959 -0.00188 0.00770 3.07245 D52 3.08117 -0.00078 0.00276 -0.00050 0.00229 3.08346 D53 -1.11322 -0.00080 0.00457 -0.00228 0.00231 -1.11091 D54 0.98573 -0.00085 0.00513 -0.00126 0.00389 0.98962 D55 0.26669 0.00080 0.09240 0.02588 0.11835 0.38505 D56 -2.83555 -0.00027 0.08705 0.00897 0.09608 -2.73947 D57 -1.88028 0.00013 0.10001 0.02226 0.12223 -1.75805 D58 1.30067 -0.00094 0.09466 0.00535 0.09996 1.40063 D59 2.29537 0.00145 0.10909 0.02509 0.13418 2.42955 D60 -0.80687 0.00038 0.10375 0.00818 0.11191 -0.69497 D61 3.06499 0.00010 0.00559 -0.00419 0.00139 3.06638 D62 0.95601 0.00003 0.00470 -0.00474 -0.00005 0.95596 D63 -1.09085 0.00013 0.00411 -0.00261 0.00150 -1.08935 D64 0.92704 -0.00006 0.00104 -0.00556 -0.00451 0.92252 D65 -1.18194 -0.00013 0.00015 -0.00610 -0.00596 -1.18789 D66 3.05438 -0.00003 -0.00044 -0.00397 -0.00440 3.04998 D67 -1.13738 -0.00000 0.00362 -0.00547 -0.00184 -1.13922 D68 3.03683 -0.00007 0.00273 -0.00602 -0.00328 3.03355 D69 0.98997 0.00003 0.00214 -0.00389 -0.00173 0.98823 D70 3.06034 0.00004 0.02053 -0.00592 0.01461 3.07495 D71 -0.09402 -0.00001 0.02116 -0.00553 0.01564 -0.07838 D72 -1.08897 -0.00004 0.02195 -0.00682 0.01513 -1.07383 D73 2.03986 -0.00009 0.02258 -0.00643 0.01616 2.05602 D74 0.93239 -0.00004 0.01953 -0.00652 0.01301 0.94540 D75 -2.22197 -0.00009 0.02016 -0.00613 0.01403 -2.20794 Item Value Threshold Converged? Maximum Force 0.003599 0.002500 NO RMS Force 0.000709 0.001667 YES Maximum Displacement 0.663767 0.010000 NO RMS Displacement 0.146018 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.156893 0.000000 3 O 8.221257 9.315697 0.000000 4 O 7.541262 9.548637 2.224068 0.000000 5 O 2.634857 5.748590 5.994204 5.202373 0.000000 6 N 3.603551 5.611976 4.917038 4.247974 2.276543 7 C 2.444719 2.418972 7.334684 7.289582 3.403543 8 C 1.412576 3.753447 7.162814 6.648950 2.405212 9 C 2.808117 1.427098 8.839453 8.761780 4.649440 10 C 4.828264 6.955996 3.769010 2.807538 2.829279 11 C 5.859656 7.232137 2.440709 2.416451 3.836002 12 C 3.800335 2.827810 6.645807 6.881815 4.174752 13 C 2.979636 2.928703 7.263230 7.421290 3.376505 14 C 7.194446 8.745535 1.359728 1.204738 4.936539 15 C 2.385672 5.021317 5.870774 5.201019 1.230032 16 H 0.979202 5.006554 7.913482 7.089068 2.011397 17 H 4.613984 0.968211 10.278959 10.466015 6.483636 18 H 8.015237 8.710806 0.971062 3.019128 5.939731 19 H 3.887509 5.305880 5.246894 4.739181 3.158961 20 H 2.051511 3.992784 7.472638 6.846648 3.192037 21 H 3.069929 2.086341 9.113085 8.899648 5.035170 22 H 2.443124 2.091745 9.443677 9.230684 4.649774 23 H 5.424198 7.667460 4.030500 2.649706 3.630070 24 H 4.749796 7.347117 4.068106 2.867912 2.368882 25 H 6.155446 6.990761 2.721293 3.089122 4.502085 26 H 5.668448 6.812951 2.689069 3.145292 3.615194 27 H 2.608167 3.376509 7.934842 7.901182 3.306442 28 H 4.046877 3.278026 6.894443 6.960708 4.584545 29 H 4.585260 2.393013 7.233958 7.722616 5.124833 30 H 4.232406 3.790539 5.581184 5.962195 3.892652 31 H 3.920497 2.555269 7.776332 8.186988 4.448951 32 H 3.463922 3.896130 6.291368 6.538609 2.958174 6 7 8 9 10 6 N 0.000000 7 C 3.288999 0.000000 8 C 2.480811 1.564898 0.000000 9 C 4.630986 1.544715 2.484110 0.000000 10 C 1.455386 4.626773 3.860372 6.040232 0.000000 11 C 2.481418 5.087263 4.760096 6.578709 1.533876 12 C 3.193744 1.540500 2.567029 2.502912 4.414997 13 C 3.928269 1.538967 2.554876 2.518809 5.000438 14 C 3.826534 6.592853 6.184944 8.092202 2.532637 15 C 1.359420 2.613288 1.544536 3.907129 2.474618 16 H 3.507182 3.092971 1.921240 3.711889 4.514939 17 H 6.454122 3.250385 4.428531 1.952156 7.830170 18 H 4.822788 6.875019 6.902301 8.359219 3.901131 19 H 1.009818 3.201618 2.590253 4.397001 2.132451 20 H 2.631585 2.172015 1.103787 2.702586 4.051758 21 H 4.690200 2.173846 2.656066 1.103846 6.142002 22 H 5.106743 2.167120 2.707374 1.095713 6.487730 23 H 2.100039 5.384357 4.478158 6.693938 1.094443 24 H 2.057734 4.945756 4.054528 6.364281 1.090544 25 H 2.718298 5.045667 4.901427 6.454869 2.180984 26 H 2.761204 4.735902 4.635053 6.269896 2.168033 27 H 4.422243 2.177632 2.739665 2.793594 5.467463 28 H 3.211358 2.197291 2.755969 2.813364 4.472474 29 H 4.251629 2.165630 3.502313 2.662431 5.397990 30 H 2.724528 2.197948 2.932150 3.473931 3.696235 31 H 4.833306 2.171323 3.502594 2.718578 5.878199 32 H 3.503864 2.190559 2.872437 3.485730 4.328289 11 12 13 14 15 11 C 0.000000 12 C 4.540865 0.000000 13 C 5.247666 2.528601 0.000000 14 C 1.523410 6.052563 6.660850 0.000000 15 C 3.495473 3.164522 3.074945 4.814052 0.000000 16 H 5.625241 4.373562 3.329368 6.842348 2.201892 17 H 8.171370 3.754812 3.717950 9.688072 5.797407 18 H 2.400863 6.094427 6.748907 1.926651 5.732109 19 H 2.874720 2.764109 4.145605 4.248392 2.041850 20 H 5.038814 2.739668 3.491027 6.445061 2.161628 21 H 6.791166 2.762618 3.474334 8.296344 4.139057 22 H 7.156038 3.456714 2.723129 8.636423 4.141892 23 H 2.166433 5.095896 5.945117 2.724093 3.214980 24 H 2.166406 5.027415 5.090264 2.823043 2.522929 25 H 1.100228 4.190993 5.395989 2.141263 3.889177 26 H 1.098379 4.287572 4.600986 2.156165 3.426243 27 H 5.900078 3.483311 1.094117 7.251926 3.308315 28 H 4.739835 1.099315 3.494757 6.218954 3.422264 29 H 5.328873 1.092947 2.824074 6.803352 4.197072 30 H 3.570127 1.095064 2.733749 5.059762 2.964350 31 H 5.925866 2.797253 1.093303 7.327358 4.113834 32 H 4.406405 2.763262 1.095560 5.745751 2.807130 16 17 18 19 20 16 H 0.000000 17 H 5.506079 0.000000 18 H 7.792718 9.678799 0.000000 19 H 4.022064 6.137439 5.076048 0.000000 20 H 2.640798 4.593349 7.250617 2.394948 0.000000 21 H 4.024440 2.396016 8.682970 4.281902 2.403024 22 H 3.333939 2.265791 9.011599 5.037639 3.077033 23 H 5.124677 8.511274 4.332359 2.472706 4.430517 24 H 4.230999 8.194685 4.299069 2.964875 4.427420 25 H 6.086729 7.933138 2.469403 2.710528 5.020668 26 H 5.430217 7.763790 2.377539 3.260530 5.126038 27 H 2.851368 3.969407 7.497480 4.773815 3.759265 28 H 4.675902 4.083474 6.417386 2.490834 2.471258 29 H 5.225639 3.307795 6.574252 3.804131 3.686669 30 H 4.594184 4.746347 5.007858 2.427750 3.237377 31 H 4.357484 3.311067 7.154844 4.932225 4.317342 32 H 3.556013 4.744121 5.785449 3.883690 3.844477 21 22 23 24 25 21 H 0.000000 22 H 1.777662 0.000000 23 H 6.635243 7.160696 0.000000 24 H 6.567673 6.646735 1.760984 0.000000 25 H 6.574769 7.172904 2.568232 3.079694 0.000000 26 H 6.654331 6.804919 3.071861 2.481072 1.760527 27 H 3.770676 2.546708 6.398999 5.367051 6.190951 28 H 2.620993 3.812800 4.937233 5.218782 4.253104 29 H 3.023360 3.674059 6.098363 6.013497 4.888961 30 H 3.799164 4.320250 4.458482 4.344795 3.223913 31 H 3.754058 3.006171 6.831658 6.037475 5.957972 32 H 4.330985 3.753563 5.353762 4.362216 4.664358 26 27 28 29 30 26 H 0.000000 27 H 5.257646 0.000000 28 H 4.736124 4.338981 0.000000 29 H 4.972197 3.824033 1.765834 0.000000 30 H 3.259068 3.742799 1.781799 1.767945 0.000000 31 H 5.204467 1.774704 3.827280 2.652572 3.080298 32 H 3.647710 1.771049 3.755854 3.180852 2.514542 31 32 31 H 0.000000 32 H 1.776477 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.464148 2.026766 0.076463 2 8 0 -4.371565 -1.664338 -0.054945 3 8 0 4.922434 -1.548707 0.569900 4 8 0 4.920436 0.527857 -0.226563 5 8 0 0.032867 1.902110 0.908238 6 7 0 0.714101 0.582665 -0.817344 7 6 0 -2.303656 -0.412268 0.031639 8 6 0 -1.711104 0.953754 -0.449788 9 6 0 -3.790087 -0.404512 -0.388609 10 6 0 2.140733 0.725856 -0.567615 11 6 0 2.779309 -0.583728 -0.088045 12 6 0 -1.609080 -1.602933 -0.656126 13 6 0 -2.202133 -0.543003 1.561679 14 6 0 4.288952 -0.454295 0.070077 15 6 0 -0.236144 1.183805 -0.053349 16 1 0 -1.816062 2.600342 0.534537 17 1 0 -5.330659 -1.581132 -0.158137 18 1 0 4.280105 -2.247973 0.773374 19 1 0 0.413762 0.025027 -1.603836 20 1 0 -1.781608 0.980713 -1.550992 21 1 0 -3.858912 -0.224959 -1.475577 22 1 0 -4.303067 0.418889 0.120752 23 1 0 2.647130 1.078059 -1.471673 24 1 0 2.254857 1.499427 0.192549 25 1 0 2.574556 -1.399119 -0.797773 26 1 0 2.333448 -0.886334 0.869073 27 1 0 -2.643075 0.331120 2.050116 28 1 0 -1.570566 -1.473692 -1.747137 29 1 0 -2.172402 -2.518040 -0.456672 30 1 0 -0.589049 -1.750256 -0.285992 31 1 0 -2.738927 -1.434387 1.897236 32 1 0 -1.159169 -0.621896 1.887644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1799889 0.2353991 0.2124191 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1063.6152738680 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.064072323 A.U. after 13 cycles Convg = 0.5341D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002775288 RMS 0.000646135 Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.31D-01 RLast= 5.77D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00227 0.00231 0.00237 0.00293 0.00455 Eigenvalues --- 0.00795 0.01187 0.01379 0.01422 0.01610 Eigenvalues --- 0.02027 0.02220 0.02360 0.02666 0.04008 Eigenvalues --- 0.04301 0.04430 0.04590 0.05035 0.05099 Eigenvalues --- 0.05225 0.05403 0.05430 0.05474 0.05553 Eigenvalues --- 0.05575 0.05583 0.05824 0.06028 0.06128 Eigenvalues --- 0.08881 0.09570 0.09678 0.11323 0.12881 Eigenvalues --- 0.13005 0.13694 0.14585 0.15135 0.15905 Eigenvalues --- 0.15968 0.15996 0.16005 0.16010 0.16020 Eigenvalues --- 0.16042 0.16082 0.16390 0.16700 0.19475 Eigenvalues --- 0.21686 0.21960 0.22237 0.22468 0.23043 Eigenvalues --- 0.24812 0.25089 0.25496 0.26334 0.26471 Eigenvalues --- 0.26737 0.27524 0.27691 0.32805 0.34177 Eigenvalues --- 0.34262 0.34396 0.34434 0.34508 0.34523 Eigenvalues --- 0.34582 0.34601 0.34615 0.34647 0.34652 Eigenvalues --- 0.34786 0.35659 0.36694 0.38254 0.41256 Eigenvalues --- 0.41507 0.46308 0.51434 0.52689 0.62470 Eigenvalues --- 0.65605 0.73427 0.82430 0.93702 0.98528 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.692 < 0.410 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.05992 0.41743 0.29243 0.10000 0.01786 DIIS coeff's: -0.15923 0.11010 0.16148 Cosine: 0.869 > 0.490 Length: 0.331 GDIIS step was calculated using 8 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03355833 RMS(Int)= 0.00050086 Iteration 2 RMS(Cart)= 0.00065732 RMS(Int)= 0.00002598 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66938 0.00042 -0.00106 0.00054 -0.00052 2.66886 R2 1.85042 -0.00211 0.00101 0.00100 0.00200 1.85243 R3 2.69683 -0.00020 0.00017 -0.00004 0.00013 2.69696 R4 1.82965 0.00000 0.00002 -0.00006 -0.00004 1.82961 R5 2.56951 0.00043 0.00364 -0.00472 -0.00108 2.56844 R6 1.83504 0.00064 -0.00019 -0.00013 -0.00031 1.83473 R7 2.27662 0.00026 -0.00012 0.00020 0.00008 2.27670 R8 2.32442 0.00019 0.00021 0.00128 0.00149 2.32591 R9 2.75028 0.00056 -0.00082 0.00089 0.00006 2.75034 R10 2.56893 0.00031 0.00058 -0.00339 -0.00282 2.56612 R11 1.90828 0.00071 -0.00014 0.00012 -0.00002 1.90826 R12 2.95723 -0.00173 -0.00132 0.00210 0.00078 2.95801 R13 2.91909 -0.00021 -0.00184 0.00133 -0.00051 2.91858 R14 2.91112 -0.00012 0.00012 -0.00066 -0.00054 2.91059 R15 2.90823 -0.00049 0.00051 -0.00103 -0.00053 2.90770 R16 2.91875 -0.00152 0.00047 -0.00116 -0.00069 2.91806 R17 2.08586 0.00039 0.00005 -0.00039 -0.00034 2.08552 R18 2.08597 0.00002 -0.00019 0.00025 0.00006 2.08603 R19 2.07060 0.00037 0.00020 -0.00035 -0.00015 2.07045 R20 2.89860 0.00005 0.00056 -0.00020 0.00036 2.89896 R21 2.06820 -0.00003 -0.00006 -0.00033 -0.00039 2.06781 R22 2.06083 0.00000 0.00015 -0.00028 -0.00013 2.06070 R23 2.87883 0.00050 -0.00113 0.00030 -0.00083 2.87800 R24 2.07913 -0.00003 0.00002 -0.00008 -0.00006 2.07907 R25 2.07564 0.00006 -0.00016 0.00012 -0.00004 2.07559 R26 2.07740 0.00026 -0.00023 0.00046 0.00024 2.07764 R27 2.06537 -0.00021 0.00025 -0.00010 0.00014 2.06552 R28 2.06937 -0.00003 0.00035 -0.00039 -0.00004 2.06933 R29 2.06758 -0.00004 0.00010 -0.00004 0.00006 2.06764 R30 2.06604 0.00011 -0.00005 0.00003 -0.00002 2.06602 R31 2.07031 0.00021 0.00057 -0.00032 0.00025 2.07056 A1 1.84045 0.00054 -0.00736 0.00324 -0.00412 1.83633 A2 1.87846 0.00003 -0.00085 0.00125 0.00039 1.87886 A3 1.92671 -0.00014 -0.00054 0.00014 -0.00041 1.92630 A4 2.14749 0.00038 0.00048 -0.00036 0.00012 2.14761 A5 2.07090 -0.00001 0.00021 -0.00026 -0.00004 2.07086 A6 2.06463 -0.00036 -0.00068 0.00061 -0.00006 2.06457 A7 1.85072 -0.00018 -0.00207 0.00067 -0.00137 1.84935 A8 1.94616 -0.00017 0.00269 -0.00048 0.00221 1.94837 A9 1.93374 -0.00020 -0.00244 0.00252 0.00013 1.93388 A10 1.89261 0.00037 -0.00081 0.00006 -0.00078 1.89182 A11 1.91175 0.00006 0.00134 -0.00159 -0.00021 1.91154 A12 1.92673 0.00012 0.00111 -0.00119 -0.00008 1.92664 A13 1.92475 -0.00188 -0.00065 0.00447 0.00377 1.92852 A14 1.87583 0.00034 -0.00280 -0.00126 -0.00401 1.87181 A15 1.89555 0.00154 0.00045 -0.00189 -0.00129 1.89426 A16 1.99616 0.00074 0.00244 -0.00244 -0.00006 1.99610 A17 1.87974 0.00004 0.00316 -0.00270 0.00048 1.88023 A18 1.88960 -0.00068 -0.00294 0.00381 0.00100 1.89060 A19 1.90079 0.00005 -0.00014 -0.00032 -0.00046 1.90033 A20 1.92668 0.00017 -0.00160 0.00168 0.00009 1.92677 A21 1.94330 -0.00014 0.00149 -0.00127 0.00021 1.94351 A22 1.90573 0.00010 0.00015 -0.00022 -0.00006 1.90567 A23 1.90478 -0.00019 -0.00032 0.00026 -0.00006 1.90472 A24 1.88213 0.00001 0.00042 -0.00013 0.00029 1.88243 A25 1.95815 0.00064 -0.00124 0.00161 0.00036 1.95851 A26 1.92141 -0.00027 -0.00047 -0.00100 -0.00148 1.91993 A27 1.86709 -0.00024 0.00173 -0.00112 0.00060 1.86769 A28 1.91813 -0.00011 0.00030 0.00002 0.00031 1.91844 A29 1.92210 -0.00029 -0.00072 0.00060 -0.00012 1.92198 A30 1.87455 0.00024 0.00053 -0.00020 0.00032 1.87487 A31 1.95246 -0.00022 -0.00126 0.00090 -0.00036 1.95210 A32 1.93219 0.00008 0.00143 -0.00167 -0.00025 1.93195 A33 1.91630 0.00011 0.00026 -0.00075 -0.00049 1.91580 A34 1.89056 0.00006 -0.00058 0.00076 0.00019 1.89074 A35 1.91263 0.00002 -0.00033 0.00114 0.00081 1.91344 A36 1.85708 -0.00005 0.00055 -0.00039 0.00016 1.85724 A37 1.94767 0.00005 0.00040 -0.00094 -0.00054 1.94713 A38 1.91058 0.00011 0.00010 -0.00022 -0.00012 1.91046 A39 1.95310 -0.00035 -0.00029 0.00032 0.00003 1.95314 A40 1.87298 -0.00015 0.00080 -0.00117 -0.00036 1.87262 A41 1.89508 0.00004 0.00209 -0.00138 0.00071 1.89579 A42 1.88155 0.00032 -0.00320 0.00348 0.00028 1.88183 A43 1.92770 -0.00019 0.00025 -0.00088 -0.00062 1.92708 A44 1.91985 -0.00026 0.00184 -0.00144 0.00041 1.92026 A45 1.94413 0.00027 -0.00138 0.00207 0.00069 1.94482 A46 1.89282 0.00035 0.00004 -0.00051 -0.00047 1.89235 A47 1.88428 -0.00014 0.00040 0.00012 0.00052 1.88480 A48 1.89376 -0.00001 -0.00118 0.00064 -0.00054 1.89322 A49 2.09726 0.00020 0.00058 -0.00041 0.00017 2.09743 A50 2.01689 -0.00014 -0.00101 0.00118 0.00017 2.01707 A51 2.16898 -0.00006 0.00042 -0.00076 -0.00034 2.16863 A52 2.14684 0.00152 -0.00019 0.00074 0.00060 2.14744 A53 2.09034 -0.00134 -0.00369 -0.00022 -0.00387 2.08647 A54 2.04587 -0.00019 0.00349 -0.00024 0.00330 2.04917 D1 2.19128 -0.00266 -0.03474 -0.03602 -0.07072 2.12056 D2 0.00476 -0.00259 -0.03524 -0.03501 -0.07037 -0.06561 D3 -2.03586 -0.00278 -0.03097 -0.03783 -0.06873 -2.10459 D4 2.94643 -0.00023 -0.00390 -0.00202 -0.00592 2.94051 D5 -1.24466 0.00003 -0.00476 -0.00146 -0.00623 -1.25090 D6 0.84526 0.00006 -0.00434 -0.00134 -0.00567 0.83959 D7 3.12461 -0.00003 0.00005 -0.00059 -0.00054 3.12407 D8 -0.02821 -0.00002 -0.00118 0.00052 -0.00067 -0.02888 D9 1.94938 -0.00060 0.01254 -0.04164 -0.02911 1.92027 D10 -2.19181 -0.00048 0.01170 -0.04122 -0.02952 -2.22133 D11 -0.16024 -0.00047 0.01303 -0.04262 -0.02957 -0.18982 D12 -1.21206 -0.00049 0.01428 -0.04206 -0.02778 -1.23984 D13 0.92994 -0.00038 0.01345 -0.04164 -0.02819 0.90175 D14 2.96151 -0.00036 0.01478 -0.04303 -0.02825 2.93326 D15 0.00516 0.00028 0.01126 -0.00989 0.00135 0.00651 D16 3.12907 -0.00076 -0.00537 0.00852 0.00318 3.13224 D17 -3.11666 0.00017 0.00953 -0.00947 0.00003 -3.11663 D18 0.00725 -0.00087 -0.00711 0.00894 0.00185 0.00911 D19 0.96786 0.00010 0.00203 0.00146 0.00346 0.97132 D20 3.08420 -0.00036 -0.00040 0.00146 0.00102 3.08522 D21 -1.09790 -0.00073 -0.00019 0.00282 0.00260 -1.09530 D22 3.02455 0.00035 0.00120 0.00167 0.00288 3.02743 D23 -1.14229 -0.00011 -0.00123 0.00167 0.00044 -1.14186 D24 0.95879 -0.00048 -0.00103 0.00303 0.00202 0.96081 D25 -1.10513 0.00024 0.00280 0.00162 0.00445 -1.10068 D26 1.01121 -0.00022 0.00038 0.00161 0.00201 1.01322 D27 3.11230 -0.00058 0.00058 0.00297 0.00359 3.11588 D28 3.07632 0.00037 -0.01132 0.01391 0.00257 3.07889 D29 0.97129 0.00007 -0.00939 0.01218 0.00278 0.97408 D30 -1.08212 0.00011 -0.00980 0.01231 0.00250 -1.07961 D31 0.98430 0.00047 -0.01294 0.01408 0.00114 0.98544 D32 -1.12073 0.00017 -0.01101 0.01235 0.00135 -1.11938 D33 3.10905 0.00021 -0.01142 0.01248 0.00107 3.11012 D34 -1.11942 0.00006 -0.01460 0.01644 0.00184 -1.11758 D35 3.05874 -0.00024 -0.01267 0.01472 0.00205 3.06079 D36 1.00533 -0.00020 -0.01308 0.01484 0.00177 1.00710 D37 -0.87257 -0.00014 0.01905 -0.01244 0.00659 -0.86598 D38 -2.94332 -0.00006 0.01773 -0.01027 0.00745 -2.93587 D39 1.25504 -0.00031 0.02185 -0.01468 0.00715 1.26219 D40 1.15874 -0.00023 0.01757 -0.01186 0.00570 1.16444 D41 -0.91201 -0.00015 0.01625 -0.00969 0.00656 -0.90546 D42 -2.99684 -0.00040 0.02037 -0.01410 0.00626 -2.99058 D43 -3.03006 0.00014 0.01937 -0.01449 0.00491 -3.02515 D44 1.18237 0.00023 0.01805 -0.01231 0.00577 1.18814 D45 -0.90245 -0.00002 0.02217 -0.01672 0.00547 -0.89698 D46 0.91880 -0.00015 -0.00094 -0.00648 -0.00743 0.91138 D47 3.00762 -0.00000 0.00044 -0.00858 -0.00815 2.99947 D48 -1.17504 -0.00002 -0.00071 -0.00739 -0.00811 -1.18315 D49 -1.11690 0.00016 0.00212 -0.00782 -0.00571 -1.12260 D50 0.97192 0.00030 0.00350 -0.00993 -0.00643 0.96549 D51 3.07245 0.00029 0.00235 -0.00874 -0.00639 3.06606 D52 3.08346 -0.00042 0.00159 -0.00616 -0.00456 3.07890 D53 -1.11091 -0.00027 0.00297 -0.00827 -0.00528 -1.11619 D54 0.98962 -0.00028 0.00182 -0.00708 -0.00525 0.98438 D55 0.38505 -0.00276 -0.04883 0.03037 -0.01842 0.36663 D56 -2.73947 -0.00178 -0.03288 0.01258 -0.02022 -2.75969 D57 -1.75805 -0.00108 -0.04739 0.02719 -0.02024 -1.77829 D58 1.40063 -0.00010 -0.03144 0.00940 -0.02205 1.37858 D59 2.42955 -0.00113 -0.05097 0.02948 -0.02154 2.40801 D60 -0.69497 -0.00015 -0.03501 0.01168 -0.02334 -0.71831 D61 3.06638 0.00004 0.00489 -0.00732 -0.00243 3.06395 D62 0.95596 0.00005 0.00549 -0.00774 -0.00225 0.95371 D63 -1.08935 0.00000 0.00381 -0.00579 -0.00199 -1.09134 D64 0.92252 0.00002 0.00616 -0.00716 -0.00100 0.92152 D65 -1.18789 0.00003 0.00676 -0.00758 -0.00082 -1.18872 D66 3.04998 -0.00002 0.00507 -0.00563 -0.00056 3.04941 D67 -1.13922 -0.00004 0.00576 -0.00728 -0.00152 -1.14074 D68 3.03355 -0.00003 0.00636 -0.00770 -0.00134 3.03221 D69 0.98823 -0.00008 0.00468 -0.00576 -0.00108 0.98715 D70 3.07495 -0.00008 0.00122 -0.00617 -0.00495 3.07000 D71 -0.07838 -0.00007 -0.00008 -0.00501 -0.00509 -0.08347 D72 -1.07383 -0.00008 0.00181 -0.00717 -0.00537 -1.07920 D73 2.05602 -0.00007 0.00051 -0.00601 -0.00550 2.05051 D74 0.94540 -0.00009 0.00196 -0.00660 -0.00464 0.94075 D75 -2.20794 -0.00008 0.00066 -0.00544 -0.00478 -2.21272 Item Value Threshold Converged? Maximum Force 0.002775 0.002500 NO RMS Force 0.000646 0.001667 YES Maximum Displacement 0.163228 0.010000 NO RMS Displacement 0.033561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.160632 0.000000 3 O 8.193451 9.293794 0.000000 4 O 7.536633 9.534455 2.223709 0.000000 5 O 2.621717 5.754202 5.966179 5.201542 0.000000 6 N 3.603874 5.602754 4.916717 4.246744 2.276264 7 C 2.448039 2.418404 7.312104 7.277717 3.410518 8 C 1.412300 3.752664 7.151855 6.647748 2.402879 9 C 2.812658 1.427168 8.822092 8.752626 4.651431 10 C 4.826419 6.946635 3.768038 2.806581 2.828981 11 C 5.839758 7.214050 2.439992 2.415872 3.813701 12 C 3.803651 2.826695 6.644468 6.870905 4.185800 13 C 2.981246 2.926531 7.209240 7.400377 3.390843 14 C 7.177866 8.727816 1.359158 1.204779 4.920520 15 C 2.381648 5.020563 5.855191 5.198947 1.230818 16 H 0.980263 4.981508 7.860462 7.083396 1.978041 17 H 4.616985 0.968187 10.257334 10.453299 6.486234 18 H 7.978611 8.686011 0.970896 3.018462 5.901687 19 H 3.892759 5.290722 5.258760 4.737607 3.158730 20 H 2.050211 3.992026 7.487336 6.855521 3.186053 21 H 3.076264 2.086488 9.113480 8.896607 5.034180 22 H 2.446223 2.091889 9.415734 9.221173 4.648508 23 H 5.438613 7.649849 4.030487 2.646693 3.644017 24 H 4.744727 7.353261 4.065996 2.869744 2.374208 25 H 6.136923 6.955456 2.723073 3.087090 4.478325 26 H 5.631624 6.804892 2.687441 3.146577 3.576533 27 H 2.606092 3.377926 7.868115 7.876563 3.311378 28 H 4.048761 3.281503 6.912727 6.952322 4.586955 29 H 4.587959 2.388532 7.233158 7.711672 5.139501 30 H 4.237127 3.786799 5.577390 5.950802 3.910981 31 H 3.920329 2.550314 7.724541 8.167162 4.465200 32 H 3.469285 3.892176 6.226332 6.515096 2.984156 6 7 8 9 10 6 N 0.000000 7 C 3.279394 0.000000 8 C 2.481725 1.565310 0.000000 9 C 4.624940 1.544445 2.482940 0.000000 10 C 1.455420 4.618007 3.860799 6.034249 0.000000 11 C 2.481906 5.067550 4.752105 6.564659 1.534066 12 C 3.183503 1.540216 2.569063 2.501754 4.406550 13 C 3.913788 1.538687 2.555106 2.518177 4.985593 14 C 3.826189 6.575451 6.178761 8.079090 2.532126 15 C 1.357930 2.613279 1.544170 3.905879 2.473431 16 H 3.510971 3.067846 1.918884 3.696392 4.515100 17 H 6.446870 3.249553 4.427400 1.952466 7.822367 18 H 4.822543 6.847989 6.887262 8.338543 3.899902 19 H 1.009808 3.185880 2.592516 4.387996 2.132451 20 H 2.642045 2.172612 1.103609 2.700248 4.060885 21 H 4.688617 2.173585 2.655763 1.103877 6.140553 22 H 5.101158 2.166779 2.704474 1.095634 6.481716 23 H 2.098857 5.371103 4.483875 6.685380 1.094239 24 H 2.058155 4.951679 4.055986 6.367535 1.090476 25 H 2.717709 5.010873 4.891303 6.430586 2.180950 26 H 2.762218 4.721855 4.621306 6.258858 2.167821 27 H 4.406007 2.176957 2.736037 2.795189 5.449530 28 H 3.201915 2.196750 2.755359 2.814499 4.464594 29 H 4.241673 2.165351 3.503243 2.658088 5.390060 30 H 2.715379 2.197705 2.937899 3.472555 3.688562 31 H 4.820543 2.171362 3.502552 2.715373 5.865280 32 H 3.488962 2.190903 2.877126 3.485376 4.312303 11 12 13 14 15 11 C 0.000000 12 C 4.536748 0.000000 13 C 5.203505 2.528065 0.000000 14 C 1.522973 6.046498 6.623045 0.000000 15 C 3.482169 3.166619 3.076172 4.804512 0.000000 16 H 5.587299 4.355554 3.279338 6.811617 2.193489 17 H 8.154452 3.754692 3.713642 9.671348 5.796045 18 H 2.399847 6.097713 6.680814 1.925764 5.711176 19 H 2.886641 2.741072 4.123377 4.254930 2.040464 20 H 5.053246 2.743620 3.491267 6.457587 2.161927 21 H 6.791167 2.760641 3.473830 8.295324 4.137898 22 H 7.134999 3.455668 2.723230 8.617772 4.139431 23 H 2.166677 5.068683 5.929222 2.723382 3.221300 24 H 2.166437 5.036750 5.101208 2.823129 2.525264 25 H 1.100195 4.166616 5.327390 2.140995 3.873504 26 H 1.098357 4.307990 4.556260 2.156353 3.405402 27 H 5.847527 3.482432 1.094150 7.205931 3.303939 28 H 4.751308 1.099441 3.493890 6.224440 3.419346 29 H 5.324628 1.093024 2.826309 6.797387 4.200452 30 H 3.564009 1.095044 2.730953 5.052099 2.971727 31 H 5.885268 2.799589 1.093290 7.291792 4.116648 32 H 4.352207 2.761070 1.095692 5.700735 2.814086 16 17 18 19 20 16 H 0.000000 17 H 5.483228 0.000000 18 H 7.722530 9.653848 0.000000 19 H 4.035044 6.126564 5.092921 0.000000 20 H 2.660556 4.592870 7.266956 2.412585 0.000000 21 H 4.027975 2.398797 8.684623 4.280078 2.401084 22 H 3.315889 2.264558 8.976272 5.031149 3.071800 23 H 5.159043 8.497852 4.332903 2.463027 4.442112 24 H 4.225193 8.199516 4.295555 2.963475 4.427184 25 H 6.052796 7.902023 2.472747 2.724571 5.041556 26 H 5.357093 7.753498 2.373974 3.278188 5.136753 27 H 2.789765 3.968351 7.413744 4.753715 3.755685 28 H 4.670425 4.089322 6.447405 2.472236 2.473238 29 H 5.202077 3.303808 6.578543 3.780272 3.687560 30 H 4.574570 4.743366 5.008224 2.401556 3.246644 31 H 4.305705 3.302356 7.089116 4.909911 4.317501 32 H 3.509792 4.738608 5.702123 3.858629 3.849003 21 22 23 24 25 21 H 0.000000 22 H 1.777813 0.000000 23 H 6.630233 7.159049 0.000000 24 H 6.568349 6.648170 1.760974 0.000000 25 H 6.571813 7.143501 2.568646 3.079511 0.000000 26 H 6.657979 6.778844 3.071689 2.480279 1.760585 27 H 3.772091 2.549373 6.387953 5.370519 6.120096 28 H 2.621261 3.812984 4.907586 5.219167 4.257894 29 H 3.016191 3.670810 6.068371 6.027325 4.858930 30 H 3.798487 4.319147 4.427958 4.361679 3.186053 31 H 3.751262 3.002343 6.813027 6.053059 5.887678 32 H 4.330988 3.755051 5.335688 4.380183 4.579838 26 27 28 29 30 26 H 0.000000 27 H 5.194043 0.000000 28 H 4.771472 4.337428 0.000000 29 H 4.997425 3.826448 1.765763 0.000000 30 H 3.287212 3.739427 1.782342 1.768172 0.000000 31 H 5.169833 1.774418 3.829976 2.658206 3.080107 32 H 3.591661 1.771517 3.752941 3.181340 2.509610 31 32 31 H 0.000000 32 H 1.776226 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.455084 2.028898 0.119202 2 8 0 -4.365478 -1.663004 -0.057185 3 8 0 4.903913 -1.540715 0.604662 4 8 0 4.916463 0.507120 -0.261997 5 8 0 0.044041 1.907248 0.902127 6 7 0 0.708285 0.585138 -0.827666 7 6 0 -2.297262 -0.412217 0.024624 8 6 0 -1.713202 0.964289 -0.438303 9 6 0 -3.788543 -0.397391 -0.376838 10 6 0 2.137136 0.722514 -0.587334 11 6 0 2.766601 -0.578710 -0.073574 12 6 0 -1.612311 -1.590071 -0.693546 13 6 0 -2.177024 -0.571573 1.550306 14 6 0 4.277858 -0.458468 0.071646 15 6 0 -0.233549 1.188875 -0.057975 16 1 0 -1.805451 2.554473 0.631707 17 1 0 -5.326179 -1.577401 -0.141518 18 1 0 4.256145 -2.225994 0.835811 19 1 0 0.400528 0.028204 -1.611772 20 1 0 -1.800300 1.013790 -1.537355 21 1 0 -3.870778 -0.199595 -1.459731 22 1 0 -4.294934 0.417120 0.152836 23 1 0 2.641578 1.044310 -1.503492 24 1 0 2.261759 1.516186 0.150020 25 1 0 2.550001 -1.412164 -0.758314 26 1 0 2.323218 -0.848995 0.894281 27 1 0 -2.607190 0.295972 2.059704 28 1 0 -1.582929 -1.437702 -1.781981 29 1 0 -2.177325 -2.507353 -0.509009 30 1 0 -0.589843 -1.748389 -0.334917 31 1 0 -2.714783 -1.465713 1.876821 32 1 0 -1.130571 -0.662573 1.862071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1771413 0.2362888 0.2133415 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1064.3791791932 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.064766311 A.U. after 11 cycles Convg = 0.9448D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002291377 RMS 0.000548585 Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 1.53D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00227 0.00237 0.00238 0.00291 0.00402 Eigenvalues --- 0.00590 0.01146 0.01366 0.01415 0.01628 Eigenvalues --- 0.02027 0.02213 0.02255 0.02615 0.04008 Eigenvalues --- 0.04303 0.04422 0.04570 0.05005 0.05111 Eigenvalues --- 0.05224 0.05402 0.05428 0.05470 0.05545 Eigenvalues --- 0.05573 0.05586 0.05772 0.05960 0.06185 Eigenvalues --- 0.08857 0.09563 0.09693 0.11317 0.12877 Eigenvalues --- 0.13006 0.13686 0.14603 0.15076 0.15915 Eigenvalues --- 0.15962 0.15993 0.16005 0.16010 0.16018 Eigenvalues --- 0.16052 0.16079 0.16323 0.16777 0.19380 Eigenvalues --- 0.21676 0.21957 0.22189 0.22496 0.23115 Eigenvalues --- 0.24806 0.25093 0.25498 0.26329 0.26490 Eigenvalues --- 0.26729 0.27531 0.27773 0.33246 0.34177 Eigenvalues --- 0.34284 0.34396 0.34437 0.34509 0.34523 Eigenvalues --- 0.34579 0.34600 0.34614 0.34648 0.34655 Eigenvalues --- 0.34771 0.36144 0.36789 0.38178 0.41326 Eigenvalues --- 0.41532 0.46181 0.51434 0.51833 0.62430 Eigenvalues --- 0.65176 0.73427 0.82184 0.93722 0.98491 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.18063 -2.06083 0.38019 0.26599 0.20132 DIIS coeff's: -0.14325 -0.12416 0.45157 -0.15146 Cosine: 0.842 > 0.500 Length: 0.425 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08630670 RMS(Int)= 0.00218817 Iteration 2 RMS(Cart)= 0.00314964 RMS(Int)= 0.00003949 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00003939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66886 0.00002 -0.00180 -0.00124 -0.00305 2.66581 R2 1.85243 -0.00188 0.00278 0.00067 0.00345 1.85588 R3 2.69696 -0.00018 0.00014 -0.00019 -0.00005 2.69691 R4 1.82961 0.00002 -0.00009 -0.00002 -0.00011 1.82950 R5 2.56844 0.00086 0.00362 -0.00379 -0.00017 2.56826 R6 1.83473 0.00080 0.00021 0.00023 0.00044 1.83517 R7 2.27670 0.00036 -0.00059 0.00070 0.00011 2.27681 R8 2.32591 -0.00011 0.00143 0.00052 0.00195 2.32785 R9 2.75034 0.00071 0.00004 0.00144 0.00148 2.75182 R10 2.56612 0.00087 -0.00183 -0.00124 -0.00307 2.56305 R11 1.90826 0.00065 0.00021 0.00030 0.00051 1.90877 R12 2.95801 -0.00147 -0.00138 0.00194 0.00056 2.95857 R13 2.91858 0.00002 -0.00180 0.00081 -0.00100 2.91758 R14 2.91059 0.00013 -0.00037 0.00011 -0.00026 2.91033 R15 2.90770 -0.00038 -0.00029 -0.00038 -0.00067 2.90702 R16 2.91806 -0.00103 0.00147 -0.00119 0.00028 2.91833 R17 2.08552 0.00018 -0.00028 -0.00092 -0.00119 2.08432 R18 2.08603 -0.00002 -0.00004 0.00005 0.00001 2.08603 R19 2.07045 0.00038 0.00029 -0.00034 -0.00004 2.07040 R20 2.89896 0.00003 0.00053 -0.00022 0.00031 2.89927 R21 2.06781 -0.00002 -0.00037 -0.00036 -0.00073 2.06708 R22 2.06070 0.00005 -0.00008 0.00019 0.00011 2.06081 R23 2.87800 0.00074 -0.00054 0.00111 0.00057 2.87857 R24 2.07907 -0.00004 -0.00004 -0.00013 -0.00017 2.07890 R25 2.07559 0.00004 -0.00013 0.00002 -0.00012 2.07548 R26 2.07764 0.00023 0.00008 0.00080 0.00088 2.07852 R27 2.06552 -0.00025 0.00021 -0.00015 0.00005 2.06557 R28 2.06933 -0.00004 0.00024 -0.00038 -0.00014 2.06920 R29 2.06764 0.00000 0.00015 0.00010 0.00025 2.06790 R30 2.06602 0.00009 0.00001 -0.00014 -0.00013 2.06589 R31 2.07056 0.00022 0.00071 -0.00008 0.00063 2.07119 A1 1.83633 -0.00013 -0.00936 -0.00269 -0.01205 1.82428 A2 1.87886 -0.00000 -0.00011 0.00061 0.00050 1.87936 A3 1.92630 -0.00001 -0.00264 0.00243 -0.00022 1.92609 A4 2.14761 0.00035 -0.00008 0.00043 0.00036 2.14797 A5 2.07086 -0.00001 0.00052 -0.00019 0.00034 2.07120 A6 2.06457 -0.00034 -0.00046 -0.00021 -0.00065 2.06392 A7 1.84935 -0.00013 -0.00462 0.00075 -0.00389 1.84546 A8 1.94837 -0.00014 0.00439 -0.00199 0.00240 1.95077 A9 1.93388 -0.00029 -0.00271 0.00208 -0.00061 1.93327 A10 1.89182 0.00034 0.00001 0.00004 0.00004 1.89187 A11 1.91154 0.00006 0.00092 -0.00019 0.00073 1.91227 A12 1.92664 0.00016 0.00177 -0.00065 0.00113 1.92778 A13 1.92852 -0.00154 0.00172 0.00432 0.00596 1.93448 A14 1.87181 0.00033 -0.00490 -0.00244 -0.00723 1.86458 A15 1.89426 0.00119 -0.00064 -0.00187 -0.00231 1.89195 A16 1.99610 0.00052 0.00183 -0.00346 -0.00174 1.99436 A17 1.88023 0.00005 0.00239 -0.00185 0.00054 1.88076 A18 1.89060 -0.00047 -0.00084 0.00538 0.00474 1.89534 A19 1.90033 0.00030 -0.00016 -0.00046 -0.00062 1.89971 A20 1.92677 0.00008 -0.00021 0.00063 0.00043 1.92720 A21 1.94351 -0.00021 0.00133 0.00010 0.00141 1.94492 A22 1.90567 0.00005 0.00000 -0.00106 -0.00106 1.90461 A23 1.90472 -0.00025 -0.00125 0.00075 -0.00051 1.90421 A24 1.88243 0.00002 0.00029 0.00002 0.00030 1.88273 A25 1.95851 0.00062 -0.00025 0.00189 0.00164 1.96015 A26 1.91993 -0.00025 -0.00133 -0.00159 -0.00293 1.91700 A27 1.86769 -0.00018 0.00076 0.00024 0.00100 1.86869 A28 1.91844 -0.00010 0.00061 0.00016 0.00077 1.91921 A29 1.92198 -0.00035 -0.00061 -0.00140 -0.00199 1.91998 A30 1.87487 0.00025 0.00087 0.00064 0.00150 1.87637 A31 1.95210 -0.00012 -0.00162 0.00111 -0.00051 1.95159 A32 1.93195 0.00003 0.00111 -0.00172 -0.00062 1.93133 A33 1.91580 0.00008 -0.00011 -0.00093 -0.00104 1.91476 A34 1.89074 0.00005 -0.00039 0.00079 0.00040 1.89114 A35 1.91344 -0.00001 0.00067 0.00053 0.00121 1.91465 A36 1.85724 -0.00003 0.00044 0.00021 0.00065 1.85789 A37 1.94713 0.00012 0.00015 -0.00128 -0.00113 1.94600 A38 1.91046 0.00012 -0.00059 0.00097 0.00038 1.91083 A39 1.95314 -0.00024 0.00027 -0.00016 0.00011 1.95325 A40 1.87262 -0.00018 0.00009 -0.00179 -0.00170 1.87092 A41 1.89579 -0.00004 0.00195 -0.00106 0.00090 1.89669 A42 1.88183 0.00023 -0.00195 0.00341 0.00146 1.88329 A43 1.92708 -0.00008 -0.00026 -0.00019 -0.00045 1.92663 A44 1.92026 -0.00026 0.00161 -0.00129 0.00032 1.92058 A45 1.94482 0.00019 -0.00075 0.00244 0.00169 1.94651 A46 1.89235 0.00029 -0.00040 -0.00005 -0.00044 1.89191 A47 1.88480 -0.00016 0.00075 -0.00067 0.00008 1.88487 A48 1.89322 0.00002 -0.00099 -0.00028 -0.00127 1.89195 A49 2.09743 0.00016 0.00017 0.00018 0.00035 2.09777 A50 2.01707 -0.00009 -0.00098 0.00118 0.00020 2.01727 A51 2.16863 -0.00007 0.00080 -0.00138 -0.00058 2.16805 A52 2.14744 0.00114 0.00028 0.00026 0.00053 2.14797 A53 2.08647 -0.00126 -0.00618 -0.00108 -0.00726 2.07921 A54 2.04917 0.00011 0.00577 0.00100 0.00677 2.05593 D1 2.12056 -0.00218 -0.09243 -0.02718 -0.11955 2.00101 D2 -0.06561 -0.00205 -0.09207 -0.02400 -0.11630 -0.18191 D3 -2.10459 -0.00229 -0.08897 -0.02805 -0.11684 -2.22143 D4 2.94051 -0.00021 -0.01150 0.00214 -0.00936 2.93115 D5 -1.25090 0.00009 -0.01172 0.00094 -0.01079 -1.26168 D6 0.83959 0.00003 -0.01066 0.00145 -0.00921 0.83038 D7 3.12407 -0.00001 -0.00082 0.00127 0.00045 3.12452 D8 -0.02888 -0.00002 -0.00176 -0.00057 -0.00234 -0.03122 D9 1.92027 -0.00061 -0.01906 -0.04664 -0.06570 1.85457 D10 -2.22133 -0.00050 -0.01941 -0.04626 -0.06568 -2.28701 D11 -0.18982 -0.00043 -0.01869 -0.04620 -0.06488 -0.25470 D12 -1.23984 -0.00050 -0.01737 -0.04481 -0.06219 -1.30203 D13 0.90175 -0.00039 -0.01773 -0.04444 -0.06217 0.83958 D14 2.93326 -0.00033 -0.01700 -0.04438 -0.06137 2.87188 D15 0.00651 0.00016 0.00187 -0.00879 -0.00687 -0.00036 D16 3.13224 -0.00074 -0.00862 0.00472 -0.00394 3.12830 D17 -3.11663 0.00005 0.00019 -0.01061 -0.01037 -3.12700 D18 0.00911 -0.00085 -0.01030 0.00290 -0.00744 0.00166 D19 0.97132 -0.00005 -0.01747 -0.01177 -0.02922 0.94210 D20 3.08522 -0.00042 -0.02124 -0.01415 -0.03542 3.04980 D21 -1.09530 -0.00065 -0.01932 -0.01085 -0.03014 -1.12544 D22 3.02743 0.00020 -0.01790 -0.01234 -0.03022 2.99720 D23 -1.14186 -0.00016 -0.02167 -0.01472 -0.03643 -1.17828 D24 0.96081 -0.00040 -0.01975 -0.01141 -0.03114 0.92967 D25 -1.10068 0.00010 -0.01438 -0.01310 -0.02747 -1.12816 D26 1.01322 -0.00026 -0.01816 -0.01548 -0.03368 0.97954 D27 3.11588 -0.00049 -0.01623 -0.01218 -0.02839 3.08749 D28 3.07889 0.00040 0.00821 -0.01012 -0.00192 3.07697 D29 0.97408 0.00009 0.00855 -0.00997 -0.00143 0.97265 D30 -1.07961 0.00018 0.00894 -0.00982 -0.00089 -1.08051 D31 0.98544 0.00046 0.00557 -0.00821 -0.00264 0.98280 D32 -1.11938 0.00015 0.00591 -0.00806 -0.00214 -1.12152 D33 3.11012 0.00024 0.00629 -0.00791 -0.00161 3.10851 D34 -1.11758 0.00002 0.00285 -0.00732 -0.00447 -1.12205 D35 3.06079 -0.00030 0.00319 -0.00718 -0.00398 3.05681 D36 1.00710 -0.00020 0.00358 -0.00703 -0.00344 1.00366 D37 -0.86598 -0.00019 0.01677 -0.02314 -0.00639 -0.87237 D38 -2.93587 -0.00012 0.01694 -0.02075 -0.00383 -2.93970 D39 1.26219 -0.00033 0.01960 -0.02555 -0.00596 1.25623 D40 1.16444 -0.00022 0.01359 -0.02334 -0.00973 1.15470 D41 -0.90546 -0.00015 0.01377 -0.02095 -0.00717 -0.91263 D42 -2.99058 -0.00037 0.01643 -0.02575 -0.00931 -2.99989 D43 -3.02515 0.00016 0.01578 -0.02393 -0.00814 -3.03329 D44 1.18814 0.00023 0.01596 -0.02154 -0.00558 1.18257 D45 -0.89698 0.00002 0.01862 -0.02634 -0.00771 -0.90469 D46 0.91138 -0.00012 -0.00332 -0.01144 -0.01477 0.89661 D47 2.99947 0.00003 -0.00295 -0.01244 -0.01540 2.98408 D48 -1.18315 0.00000 -0.00360 -0.01206 -0.01568 -1.19883 D49 -1.12260 0.00017 0.00335 -0.01346 -0.01010 -1.13271 D50 0.96549 0.00032 0.00373 -0.01446 -0.01073 0.95476 D51 3.06606 0.00029 0.00307 -0.01408 -0.01101 3.05504 D52 3.07890 -0.00039 0.00167 -0.01299 -0.01131 3.06759 D53 -1.11619 -0.00024 0.00205 -0.01399 -0.01194 -1.12813 D54 0.98438 -0.00026 0.00139 -0.01361 -0.01222 0.97216 D55 0.36663 -0.00222 -0.05471 0.02489 -0.02972 0.33691 D56 -2.75969 -0.00138 -0.04451 0.01187 -0.03259 -2.79228 D57 -1.77829 -0.00083 -0.05429 0.02344 -0.03087 -1.80916 D58 1.37858 0.00001 -0.04409 0.01042 -0.03375 1.34483 D59 2.40801 -0.00089 -0.05799 0.02418 -0.03382 2.37419 D60 -0.71831 -0.00005 -0.04779 0.01116 -0.03670 -0.75501 D61 3.06395 0.00005 -0.00020 -0.00264 -0.00283 3.06112 D62 0.95371 0.00004 0.00063 -0.00320 -0.00257 0.95115 D63 -1.09134 0.00001 -0.00050 -0.00186 -0.00236 -1.09370 D64 0.92152 0.00001 0.00127 -0.00202 -0.00076 0.92076 D65 -1.18872 0.00001 0.00210 -0.00259 -0.00049 -1.18921 D66 3.04941 -0.00003 0.00096 -0.00125 -0.00029 3.04912 D67 -1.14074 -0.00001 0.00020 -0.00205 -0.00186 -1.14260 D68 3.03221 -0.00002 0.00103 -0.00262 -0.00159 3.03062 D69 0.98715 -0.00005 -0.00011 -0.00128 -0.00139 0.98577 D70 3.07000 -0.00006 -0.00431 -0.00355 -0.00786 3.06214 D71 -0.08347 -0.00007 -0.00530 -0.00547 -0.01077 -0.09424 D72 -1.07920 -0.00006 -0.00423 -0.00446 -0.00869 -1.08789 D73 2.05051 -0.00007 -0.00523 -0.00637 -0.01160 2.03891 D74 0.94075 -0.00007 -0.00355 -0.00349 -0.00704 0.93371 D75 -2.21272 -0.00008 -0.00455 -0.00540 -0.00995 -2.22267 Item Value Threshold Converged? Maximum Force 0.002291 0.002500 YES RMS Force 0.000549 0.001667 YES Maximum Displacement 0.403839 0.010000 NO RMS Displacement 0.086812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.150813 0.000000 3 O 8.137823 9.289179 0.000000 4 O 7.526707 9.532094 2.223896 0.000000 5 O 2.598783 5.750742 5.900421 5.198815 0.000000 6 N 3.604285 5.599623 4.919022 4.246725 2.276036 7 C 2.452026 2.417410 7.287749 7.266579 3.419069 8 C 1.410688 3.749638 7.136626 6.649281 2.398848 9 C 2.796989 1.427141 8.815024 8.753536 4.637617 10 C 4.822292 6.946552 3.767820 2.806166 2.829315 11 C 5.799065 7.208832 2.440330 2.415830 3.759574 12 C 3.805019 2.823981 6.713875 6.901471 4.226220 13 C 3.001632 2.928698 7.075453 7.330042 3.393307 14 C 7.143903 8.724254 1.359067 1.204835 4.881601 15 C 2.374166 5.017728 5.823889 5.196773 1.231848 16 H 0.982089 4.912627 7.750984 7.069757 1.931379 17 H 4.600891 0.968129 10.249586 10.451737 6.471019 18 H 7.905979 8.680224 0.971128 3.018686 5.813118 19 H 3.902522 5.283552 5.289203 4.738751 3.158665 20 H 2.046685 3.998456 7.521326 6.875658 3.177789 21 H 3.045988 2.086770 9.164105 8.929519 5.019933 22 H 2.429948 2.092829 9.359265 9.198918 4.612815 23 H 5.465483 7.632817 4.032190 2.642970 3.676998 24 H 4.735820 7.376500 4.062067 2.873030 2.390603 25 H 6.099204 6.924942 2.727396 3.083831 4.420547 26 H 5.557489 6.819217 2.686261 3.149942 3.483358 27 H 2.625855 3.388872 7.678213 7.773881 3.273041 28 H 4.041906 3.270716 7.066971 7.035727 4.633086 29 H 4.589054 2.388920 7.296972 7.734873 5.174772 30 H 4.244584 3.787900 5.640705 5.968185 3.968359 31 H 3.931287 2.549372 7.603563 8.105356 4.471805 32 H 3.506494 3.890218 6.056470 6.427367 3.020366 6 7 8 9 10 6 N 0.000000 7 C 3.265462 0.000000 8 C 2.485556 1.565606 0.000000 9 C 4.628263 1.543918 2.479110 0.000000 10 C 1.456203 4.609017 3.864229 6.037771 0.000000 11 C 2.484051 5.044182 4.740823 6.560175 1.534228 12 C 3.191118 1.540080 2.571291 2.501257 4.429666 13 C 3.857454 1.538331 2.554521 2.518101 4.928205 14 C 3.827785 6.556996 6.171374 8.076148 2.532072 15 C 1.356305 2.612184 1.544315 3.900843 2.472954 16 H 3.513926 3.017690 1.910342 3.636232 4.512833 17 H 6.448297 3.248025 4.423716 1.952740 7.824352 18 H 4.825365 6.817802 6.865098 8.327958 3.899540 19 H 1.010078 3.159197 2.598650 4.396463 2.133586 20 H 2.664369 2.172817 1.102976 2.711622 4.079946 21 H 4.715519 2.172344 2.649251 1.103882 6.169195 22 H 5.094150 2.165922 2.699779 1.095610 6.468852 23 H 2.097153 5.349112 4.496270 6.685707 1.093852 24 H 2.059608 4.971413 4.061429 6.380237 1.090534 25 H 2.718432 4.958643 4.877000 6.415669 2.180579 26 H 2.764671 4.713719 4.599164 6.256732 2.167160 27 H 4.335754 2.176419 2.728453 2.799883 5.368257 28 H 3.255010 2.196169 2.759965 2.808626 4.533942 29 H 4.243081 2.165526 3.505449 2.661274 5.405954 30 H 2.697536 2.197606 2.937643 3.472578 3.695148 31 H 4.774122 2.171226 3.501277 2.710977 5.818184 32 H 3.416599 2.192051 2.885448 3.485789 4.238944 11 12 13 14 15 11 C 0.000000 12 C 4.590692 0.000000 13 C 5.085931 2.528653 0.000000 14 C 1.523274 6.096579 6.519310 0.000000 15 C 3.454112 3.188829 3.054984 4.785556 0.000000 16 H 5.506562 4.324763 3.201199 6.746479 2.179934 17 H 8.149047 3.754023 3.711292 9.666975 5.789971 18 H 2.400050 6.182932 6.520423 1.925720 5.668624 19 H 2.915234 2.713206 4.051170 4.273562 2.038834 20 H 5.085117 2.732910 3.489983 6.485950 2.165126 21 H 6.834751 2.760318 3.472973 8.337425 4.140196 22 H 7.093484 3.454933 2.721293 8.578920 4.121876 23 H 2.167091 5.042952 5.866160 2.723376 3.236981 24 H 2.165177 5.093783 5.101678 2.822151 2.533253 25 H 1.100106 4.182454 5.156424 2.141488 3.840749 26 H 1.098295 4.420274 4.443499 2.157453 3.360071 27 H 5.689022 3.482369 1.094284 7.058752 3.258958 28 H 4.883070 1.099905 3.494508 6.345162 3.458536 29 H 5.368733 1.093051 2.824747 6.839832 4.217022 30 H 3.607497 1.094971 2.735232 5.091841 2.993537 31 H 5.783362 2.806326 1.093220 7.200247 4.102462 32 H 4.196441 2.758162 1.096027 5.568216 2.803116 16 17 18 19 20 16 H 0.000000 17 H 5.409686 0.000000 18 H 7.578303 9.643497 0.000000 19 H 4.051152 6.132281 5.134200 0.000000 20 H 2.687955 4.605374 7.305284 2.449311 0.000000 21 H 3.988131 2.403531 8.740957 4.322246 2.412021 22 H 3.243466 2.263330 8.906925 5.037049 3.089497 23 H 5.218621 8.490857 4.335807 2.443684 4.466056 24 H 4.221247 8.216459 4.289499 2.960553 4.425669 25 H 5.974653 7.880002 2.480350 2.759871 5.089382 26 H 5.209881 7.757636 2.369757 3.317449 5.160289 27 H 2.686362 3.974711 7.190359 4.682604 3.755266 28 H 4.660743 4.082114 6.628647 2.508785 2.463221 29 H 5.157584 3.306728 6.659662 3.750479 3.682993 30 H 4.549384 4.745245 5.091682 2.317320 3.224236 31 H 4.218099 3.293558 6.942636 4.844380 4.317352 32 H 3.459090 4.733444 5.495890 3.759013 3.847025 21 22 23 24 25 21 H 0.000000 22 H 1.777992 0.000000 23 H 6.656141 7.160232 0.000000 24 H 6.586732 6.639937 1.761678 0.000000 25 H 6.624352 7.096102 2.568850 3.078203 0.000000 26 H 6.701762 6.720202 3.071262 2.477279 1.760894 27 H 3.773747 2.552971 6.321277 5.334590 5.925584 28 H 2.614577 3.808431 4.926096 5.294665 4.386773 29 H 3.022274 3.672591 6.032775 6.083528 4.856986 30 H 3.796220 4.318763 4.366243 4.426158 3.156968 31 H 3.748485 2.992183 6.750270 6.067294 5.722481 32 H 4.330984 3.756197 5.251307 4.391035 4.349390 26 27 28 29 30 26 H 0.000000 27 H 5.012407 0.000000 28 H 4.949103 4.336713 0.000000 29 H 5.107013 3.827900 1.765055 0.000000 30 H 3.426834 3.739742 1.783235 1.769073 0.000000 31 H 5.086329 1.774187 3.833874 2.662974 3.095439 32 H 3.444722 1.771945 3.754094 3.171528 2.509812 31 32 31 H 0.000000 32 H 1.775627 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.430426 2.026366 0.203724 2 8 0 -4.379324 -1.630425 -0.039005 3 8 0 4.881760 -1.514173 0.673487 4 8 0 4.914004 0.469402 -0.331553 5 8 0 0.068415 1.890721 0.904487 6 7 0 0.700310 0.582914 -0.847851 7 6 0 -2.291028 -0.413382 0.002172 8 6 0 -1.715032 0.980817 -0.416825 9 6 0 -3.800531 -0.355853 -0.316846 10 6 0 2.134024 0.711438 -0.627693 11 6 0 2.750603 -0.566773 -0.044715 12 6 0 -1.664931 -1.558996 -0.814784 13 6 0 -2.091646 -0.655699 1.508157 14 6 0 4.265384 -0.460624 0.075843 15 6 0 -0.226135 1.185265 -0.061444 16 1 0 -1.777144 2.450710 0.801767 17 1 0 -5.341698 -1.526703 -0.057793 18 1 0 4.226343 -2.171421 0.959047 19 1 0 0.377635 0.030304 -1.629363 20 1 0 -1.832587 1.078916 -1.509123 21 1 0 -3.935642 -0.095214 -1.380973 22 1 0 -4.264207 0.434073 0.284307 23 1 0 2.631816 0.971728 -1.566290 24 1 0 2.278597 1.543627 0.062107 25 1 0 2.513418 -1.435320 -0.676856 26 1 0 2.314113 -0.771836 0.942036 27 1 0 -2.469813 0.194245 2.084388 28 1 0 -1.700221 -1.350422 -1.894156 29 1 0 -2.229977 -2.479100 -0.644810 30 1 0 -0.624791 -1.744780 -0.527459 31 1 0 -2.634993 -1.552117 1.818540 32 1 0 -1.032707 -0.789374 1.757265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1824811 0.2367943 0.2146819 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1065.5132113937 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.065652970 A.U. after 12 cycles Convg = 0.7800D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001714330 RMS 0.000338175 Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.24D-01 RLast= 2.91D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00188 0.00230 0.00236 0.00254 0.00306 Eigenvalues --- 0.00607 0.01134 0.01372 0.01421 0.01611 Eigenvalues --- 0.02036 0.02207 0.02333 0.02467 0.04008 Eigenvalues --- 0.04309 0.04409 0.04546 0.05012 0.05129 Eigenvalues --- 0.05239 0.05404 0.05427 0.05471 0.05557 Eigenvalues --- 0.05572 0.05626 0.05757 0.05965 0.06139 Eigenvalues --- 0.08775 0.09556 0.09708 0.11313 0.12874 Eigenvalues --- 0.13038 0.13681 0.14590 0.15128 0.15940 Eigenvalues --- 0.15968 0.15993 0.16005 0.16009 0.16026 Eigenvalues --- 0.16051 0.16064 0.16395 0.16966 0.19390 Eigenvalues --- 0.21673 0.21964 0.22149 0.22469 0.23171 Eigenvalues --- 0.24809 0.25132 0.25559 0.26337 0.26484 Eigenvalues --- 0.26761 0.27511 0.27739 0.33239 0.34178 Eigenvalues --- 0.34237 0.34395 0.34434 0.34504 0.34531 Eigenvalues --- 0.34579 0.34600 0.34617 0.34647 0.34665 Eigenvalues --- 0.34759 0.36227 0.36881 0.37822 0.41321 Eigenvalues --- 0.41562 0.45965 0.51436 0.51863 0.62360 Eigenvalues --- 0.66651 0.73544 0.81653 0.93826 0.98536 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.005 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.94595 1.04748 -1.85027 -0.02184 -0.15416 DIIS coeff's: 0.08294 -0.16405 0.11396 Cosine: 0.961 > 0.500 Length: 1.151 GDIIS step was calculated using 8 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.11791897 RMS(Int)= 0.00648689 Iteration 2 RMS(Cart)= 0.00807596 RMS(Int)= 0.00006693 Iteration 3 RMS(Cart)= 0.00006663 RMS(Int)= 0.00002393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66581 0.00076 -0.00205 -0.00004 -0.00209 2.66373 R2 1.85588 -0.00171 0.00588 -0.00035 0.00553 1.86141 R3 2.69691 -0.00004 0.00004 -0.00029 -0.00025 2.69666 R4 1.82950 0.00006 -0.00017 0.00003 -0.00014 1.82935 R5 2.56826 0.00086 -0.00657 -0.00364 -0.01021 2.55806 R6 1.83517 0.00057 -0.00063 0.00157 0.00094 1.83611 R7 2.27681 0.00037 0.00069 0.00089 0.00158 2.27839 R8 2.32785 -0.00047 0.00386 -0.00009 0.00376 2.33162 R9 2.75182 0.00044 0.00094 0.00270 0.00363 2.75546 R10 2.56305 0.00116 -0.00777 0.00049 -0.00729 2.55576 R11 1.90877 0.00032 0.00024 0.00104 0.00128 1.91005 R12 2.95857 -0.00046 0.00218 0.00318 0.00536 2.96393 R13 2.91758 0.00044 -0.00149 0.00348 0.00198 2.91957 R14 2.91033 0.00017 -0.00147 0.00118 -0.00029 2.91004 R15 2.90702 -0.00024 -0.00108 -0.00095 -0.00203 2.90499 R16 2.91833 -0.00042 -0.00280 -0.00118 -0.00397 2.91436 R17 2.08432 -0.00003 -0.00135 -0.00178 -0.00313 2.08120 R18 2.08603 -0.00007 0.00024 -0.00021 0.00003 2.08607 R19 2.07040 0.00012 -0.00037 -0.00017 -0.00054 2.06986 R20 2.89927 0.00004 0.00063 -0.00030 0.00033 2.89960 R21 2.06708 -0.00005 -0.00121 -0.00089 -0.00211 2.06498 R22 2.06081 0.00008 -0.00014 0.00057 0.00043 2.06124 R23 2.87857 0.00055 -0.00149 0.00307 0.00157 2.88014 R24 2.07890 -0.00005 -0.00015 -0.00024 -0.00040 2.07850 R25 2.07548 0.00002 -0.00011 -0.00005 -0.00016 2.07532 R26 2.07852 -0.00008 0.00116 0.00006 0.00122 2.07974 R27 2.06557 -0.00026 0.00035 -0.00089 -0.00053 2.06503 R28 2.06920 0.00011 -0.00041 0.00002 -0.00039 2.06880 R29 2.06790 0.00013 0.00011 0.00084 0.00095 2.06885 R30 2.06589 0.00015 -0.00020 0.00016 -0.00004 2.06585 R31 2.07119 0.00009 0.00027 -0.00015 0.00012 2.07131 A1 1.82428 0.00054 -0.01242 -0.00517 -0.01759 1.80669 A2 1.87936 -0.00006 0.00136 0.00015 0.00151 1.88087 A3 1.92609 -0.00001 0.00043 0.00106 0.00149 1.92758 A4 2.14797 0.00006 -0.00004 -0.00195 -0.00199 2.14598 A5 2.07120 0.00005 0.00012 0.00123 0.00133 2.07254 A6 2.06392 -0.00011 -0.00001 0.00074 0.00072 2.06464 A7 1.84546 0.00031 -0.00512 0.00387 -0.00125 1.84421 A8 1.95077 -0.00040 0.00407 -0.00506 -0.00100 1.94977 A9 1.93327 -0.00019 0.00307 -0.00235 0.00071 1.93398 A10 1.89187 0.00023 -0.00198 0.00388 0.00191 1.89378 A11 1.91227 -0.00021 -0.00049 -0.00087 -0.00137 1.91090 A12 1.92778 0.00027 0.00009 0.00083 0.00091 1.92869 A13 1.93448 -0.00064 0.01108 0.00490 0.01590 1.95038 A14 1.86458 0.00056 -0.00954 -0.00083 -0.01028 1.85430 A15 1.89195 0.00049 -0.00568 -0.00003 -0.00565 1.88630 A16 1.99436 -0.00028 -0.00325 -0.00913 -0.01237 1.98198 A17 1.88076 0.00017 -0.00061 -0.00049 -0.00107 1.87969 A18 1.89534 -0.00026 0.00775 0.00600 0.01380 1.90914 A19 1.89971 0.00036 -0.00183 0.00232 0.00049 1.90020 A20 1.92720 0.00002 0.00017 0.00079 0.00096 1.92816 A21 1.94492 -0.00031 0.00150 -0.00222 -0.00072 1.94420 A22 1.90461 0.00010 -0.00121 0.00063 -0.00058 1.90404 A23 1.90421 -0.00011 0.00040 -0.00003 0.00037 1.90458 A24 1.88273 -0.00005 0.00096 -0.00150 -0.00054 1.88219 A25 1.96015 0.00047 0.00147 0.00282 0.00429 1.96444 A26 1.91700 -0.00028 -0.00443 -0.00453 -0.00896 1.90804 A27 1.86869 -0.00004 0.00182 0.00189 0.00371 1.87240 A28 1.91921 -0.00001 0.00104 0.00163 0.00267 1.92189 A29 1.91998 -0.00034 -0.00054 -0.00347 -0.00401 1.91597 A30 1.87637 0.00019 0.00061 0.00158 0.00220 1.87857 A31 1.95159 -0.00005 -0.00051 0.00042 -0.00008 1.95151 A32 1.93133 0.00003 -0.00159 -0.00145 -0.00305 1.92828 A33 1.91476 0.00006 -0.00201 -0.00102 -0.00304 1.91173 A34 1.89114 -0.00000 0.00118 0.00079 0.00196 1.89310 A35 1.91465 -0.00003 0.00262 0.00064 0.00326 1.91791 A36 1.85789 -0.00000 0.00044 0.00067 0.00109 1.85898 A37 1.94600 0.00005 -0.00208 -0.00005 -0.00213 1.94387 A38 1.91083 0.00021 -0.00026 0.00192 0.00166 1.91250 A39 1.95325 -0.00006 -0.00012 -0.00046 -0.00058 1.95266 A40 1.87092 -0.00006 -0.00186 -0.00015 -0.00201 1.86891 A41 1.89669 -0.00008 0.00081 -0.00179 -0.00099 1.89571 A42 1.88329 -0.00007 0.00362 0.00055 0.00417 1.88746 A43 1.92663 0.00006 -0.00157 0.00094 -0.00063 1.92600 A44 1.92058 -0.00014 -0.00011 -0.00177 -0.00188 1.91869 A45 1.94651 -0.00003 0.00336 0.00016 0.00352 1.95003 A46 1.89191 0.00011 -0.00135 0.00029 -0.00106 1.89085 A47 1.88487 -0.00005 0.00056 -0.00027 0.00029 1.88516 A48 1.89195 0.00005 -0.00099 0.00067 -0.00031 1.89164 A49 2.09777 0.00008 0.00084 0.00057 0.00141 2.09918 A50 2.01727 -0.00006 0.00135 0.00110 0.00244 2.01971 A51 2.16805 -0.00002 -0.00221 -0.00163 -0.00384 2.16421 A52 2.14797 0.00046 0.00125 -0.00073 0.00043 2.14840 A53 2.07921 -0.00040 -0.00835 -0.00125 -0.00970 2.06952 A54 2.05593 -0.00006 0.00752 0.00179 0.00922 2.06516 D1 2.00101 -0.00112 -0.16659 -0.05188 -0.21846 1.78255 D2 -0.18191 -0.00074 -0.16300 -0.04307 -0.20610 -0.38802 D3 -2.22143 -0.00098 -0.16438 -0.04964 -0.21400 -2.43543 D4 2.93115 -0.00016 -0.00940 0.00386 -0.00554 2.92560 D5 -1.26168 0.00020 -0.01192 0.00656 -0.00536 -1.26705 D6 0.83038 -0.00006 -0.00963 0.00375 -0.00587 0.82451 D7 3.12452 -0.00006 0.00039 -0.00143 -0.00104 3.12348 D8 -0.03122 0.00001 -0.00182 0.00116 -0.00066 -0.03188 D9 1.85457 -0.00055 -0.10194 -0.09470 -0.19664 1.65793 D10 -2.28701 -0.00044 -0.10278 -0.09392 -0.19671 -2.48371 D11 -0.25470 -0.00039 -0.10337 -0.09336 -0.19674 -0.45143 D12 -1.30203 -0.00050 -0.09719 -0.09310 -0.19028 -1.49231 D13 0.83958 -0.00039 -0.09803 -0.09231 -0.19034 0.64923 D14 2.87188 -0.00034 -0.09862 -0.09175 -0.19038 2.68151 D15 -0.00036 0.00010 -0.00001 0.00263 0.00265 0.00229 D16 3.12830 -0.00047 0.01451 -0.01553 -0.00104 3.12726 D17 -3.12700 0.00005 -0.00474 0.00103 -0.00369 -3.13069 D18 0.00166 -0.00052 0.00978 -0.01713 -0.00738 -0.00572 D19 0.94210 -0.00008 -0.00625 0.01687 0.01066 0.95276 D20 3.04980 -0.00003 -0.01269 0.01297 0.00024 3.05005 D21 -1.12544 -0.00041 -0.00535 0.01439 0.00905 -1.11638 D22 2.99720 0.00018 -0.00953 0.02117 0.01168 3.00888 D23 -1.17828 0.00023 -0.01597 0.01728 0.00126 -1.17702 D24 0.92967 -0.00016 -0.00863 0.01870 0.01007 0.93973 D25 -1.12816 0.00010 -0.00426 0.01688 0.01265 -1.11550 D26 0.97954 0.00015 -0.01070 0.01298 0.00224 0.98178 D27 3.08749 -0.00024 -0.00336 0.01440 0.01105 3.09854 D28 3.07697 0.00028 -0.00653 0.02189 0.01537 3.09234 D29 0.97265 -0.00002 -0.00490 0.01914 0.01425 0.98689 D30 -1.08051 0.00005 -0.00559 0.02060 0.01501 -1.06549 D31 0.98280 0.00046 -0.00746 0.02371 0.01624 0.99904 D32 -1.12152 0.00016 -0.00584 0.02096 0.01512 -1.10640 D33 3.10851 0.00023 -0.00653 0.02242 0.01589 3.12440 D34 -1.12205 0.00011 -0.00607 0.02085 0.01478 -1.10727 D35 3.05681 -0.00019 -0.00444 0.01810 0.01366 3.07048 D36 1.00366 -0.00012 -0.00513 0.01956 0.01443 1.01809 D37 -0.87237 -0.00018 0.00203 -0.00155 0.00047 -0.87189 D38 -2.93970 -0.00027 0.00579 -0.00257 0.00322 -2.93648 D39 1.25623 -0.00028 0.00150 -0.00424 -0.00274 1.25349 D40 1.15470 0.00011 -0.00311 0.00265 -0.00046 1.15425 D41 -0.91263 0.00002 0.00064 0.00164 0.00229 -0.91034 D42 -2.99989 0.00001 -0.00364 -0.00003 -0.00367 -3.00356 D43 -3.03329 0.00016 -0.00490 0.00450 -0.00039 -3.03368 D44 1.18257 0.00007 -0.00114 0.00349 0.00235 1.18491 D45 -0.90469 0.00006 -0.00543 0.00182 -0.00361 -0.90830 D46 0.89661 0.00016 -0.02461 0.00626 -0.01836 0.87825 D47 2.98408 0.00024 -0.02735 0.00609 -0.02126 2.96282 D48 -1.19883 0.00020 -0.02647 0.00586 -0.02062 -1.21944 D49 -1.13271 0.00002 -0.01986 0.00343 -0.01643 -1.14914 D50 0.95476 0.00011 -0.02260 0.00326 -0.01933 0.93543 D51 3.05504 0.00006 -0.02172 0.00303 -0.01868 3.03636 D52 3.06759 -0.00030 -0.01716 -0.00132 -0.01849 3.04910 D53 -1.12813 -0.00022 -0.01990 -0.00149 -0.02139 -1.14951 D54 0.97216 -0.00026 -0.01903 -0.00172 -0.02074 0.95141 D55 0.33691 -0.00099 -0.01220 0.03477 0.02268 0.35959 D56 -2.79228 -0.00045 -0.02613 0.05219 0.02613 -2.76615 D57 -1.80916 -0.00040 -0.01714 0.03508 0.01789 -1.79127 D58 1.34483 0.00014 -0.03107 0.05250 0.02134 1.36617 D59 2.37419 -0.00025 -0.01983 0.03735 0.01753 2.39172 D60 -0.75501 0.00029 -0.03377 0.05477 0.02098 -0.73402 D61 3.06112 -0.00001 -0.00904 -0.00131 -0.01035 3.05077 D62 0.95115 0.00000 -0.00910 -0.00159 -0.01068 0.94047 D63 -1.09370 -0.00005 -0.00746 -0.00092 -0.00837 -1.10208 D64 0.92076 0.00003 -0.00511 0.00138 -0.00374 0.91703 D65 -1.18921 0.00005 -0.00517 0.00110 -0.00407 -1.19328 D66 3.04912 -0.00000 -0.00352 0.00177 -0.00176 3.04736 D67 -1.14260 0.00002 -0.00616 0.00056 -0.00561 -1.14821 D68 3.03062 0.00003 -0.00622 0.00027 -0.00594 3.02467 D69 0.98577 -0.00002 -0.00457 0.00095 -0.00363 0.98213 D70 3.06214 -0.00009 -0.01299 -0.01081 -0.02381 3.03833 D71 -0.09424 -0.00002 -0.01528 -0.00809 -0.02336 -0.11760 D72 -1.08789 -0.00008 -0.01452 -0.01183 -0.02635 -1.11424 D73 2.03891 -0.00001 -0.01680 -0.00910 -0.02590 2.01301 D74 0.93371 -0.00010 -0.01192 -0.01024 -0.02216 0.91155 D75 -2.22267 -0.00003 -0.01421 -0.00752 -0.02172 -2.24439 Item Value Threshold Converged? Maximum Force 0.001714 0.002500 YES RMS Force 0.000338 0.001667 YES Maximum Displacement 0.595345 0.010000 NO RMS Displacement 0.119026 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.170541 0.000000 3 O 7.994559 9.255508 0.000000 4 O 7.498061 9.516169 2.220730 0.000000 5 O 2.577661 5.723855 5.696450 5.181669 0.000000 6 N 3.590793 5.609557 4.921779 4.245540 2.274589 7 C 2.466846 2.418596 7.228233 7.247726 3.396470 8 C 1.409583 3.752684 7.070094 6.642463 2.391870 9 C 2.821279 1.427009 8.766949 8.740335 4.620243 10 C 4.803450 6.952829 3.763561 2.804409 2.825734 11 C 5.691382 7.187576 2.438454 2.414882 3.591181 12 C 3.814735 2.836993 6.747346 6.885500 4.202991 13 C 3.012886 2.919051 6.927071 7.293945 3.359201 14 C 7.057229 8.702460 1.353665 1.205673 4.761388 15 C 2.362525 5.009501 5.722035 5.185640 1.233839 16 H 0.985015 4.805842 7.528080 7.063121 1.918492 17 H 4.621228 0.968052 10.209065 10.436309 6.444496 18 H 7.722061 8.642829 0.971625 3.017057 5.543415 19 H 3.897170 5.310527 5.378288 4.742743 3.158588 20 H 2.040403 4.001086 7.529347 6.892808 3.184404 21 H 3.079054 2.087350 9.162321 8.928571 5.016831 22 H 2.448344 2.091991 9.262084 9.179128 4.592900 23 H 5.506731 7.604268 4.033437 2.633390 3.753966 24 H 4.726343 7.437131 4.048565 2.881065 2.455366 25 H 5.980048 6.840093 2.739589 3.076638 4.227814 26 H 5.382036 6.837246 2.680858 3.157230 3.207655 27 H 2.629600 3.386750 7.465327 7.721235 3.224643 28 H 4.048012 3.287600 7.162134 7.034574 4.617198 29 H 4.604223 2.405445 7.336828 7.713555 5.149358 30 H 4.246113 3.799536 5.680137 5.944611 3.940173 31 H 3.937998 2.526909 7.482806 8.079095 4.438871 32 H 3.525295 3.877054 5.885111 6.391077 3.000788 6 7 8 9 10 6 N 0.000000 7 C 3.269468 0.000000 8 C 2.487328 1.568444 0.000000 9 C 4.632786 1.544967 2.481038 0.000000 10 C 1.458126 4.609361 3.865350 6.040363 0.000000 11 C 2.489344 4.999074 4.689455 6.526796 1.534402 12 C 3.194666 1.539927 2.572650 2.503709 4.431470 13 C 3.861593 1.537256 2.556614 2.516862 4.924354 14 C 3.832272 6.519616 6.134939 8.047843 2.532837 15 C 1.352450 2.602321 1.542213 3.894891 2.469978 16 H 3.525905 2.925518 1.898997 3.562375 4.523773 17 H 6.457269 3.249275 4.425753 1.953587 7.829962 18 H 4.831801 6.744318 6.777386 8.268438 3.897084 19 H 1.010753 3.176010 2.605595 4.411707 2.136683 20 H 2.675769 2.173289 1.101322 2.707011 4.095149 21 H 4.721708 2.172849 2.656838 1.103899 6.176394 22 H 5.091851 2.166903 2.693506 1.095324 6.464458 23 H 2.091564 5.328834 4.522979 6.677156 1.092738 24 H 2.064167 5.027324 4.078830 6.420905 1.090760 25 H 2.717098 4.850700 4.805986 6.337758 2.178365 26 H 2.771512 4.690118 4.517568 6.233314 2.165024 27 H 4.325562 2.175388 2.721757 2.805793 5.347930 28 H 3.257392 2.194992 2.758454 2.809547 4.539255 29 H 4.246743 2.166398 3.507570 2.664359 5.407168 30 H 2.697833 2.196899 2.936531 3.474495 3.692772 31 H 4.787066 2.168894 3.501148 2.698712 5.825450 32 H 3.431335 2.193665 2.899985 3.485894 4.243183 11 12 13 14 15 11 C 0.000000 12 C 4.615611 0.000000 13 C 4.976726 2.528445 0.000000 14 C 1.524106 6.108512 6.429154 0.000000 15 C 3.364131 3.175060 3.043769 4.725260 0.000000 16 H 5.344793 4.252669 3.042257 6.626681 2.184975 17 H 8.123745 3.766550 3.701883 9.642111 5.782045 18 H 2.399751 6.242222 6.325866 1.922291 5.534837 19 H 3.001900 2.732613 4.069845 4.330474 2.036341 20 H 5.095371 2.737142 3.489654 6.500810 2.172292 21 H 6.835116 2.755238 3.472056 8.338520 4.141499 22 H 7.024946 3.456862 2.726988 8.522364 4.112661 23 H 2.168356 4.975901 5.841090 2.724389 3.276170 24 H 2.162582 5.146765 5.199153 2.822122 2.566147 25 H 1.099896 4.146753 4.938000 2.143515 3.727376 26 H 1.098211 4.525695 4.352723 2.160500 3.223090 27 H 5.533348 3.481567 1.094787 6.927866 3.237300 28 H 4.955125 1.100549 3.493672 6.396630 3.446576 29 H 5.395744 1.092767 2.827257 6.851615 4.203582 30 H 3.637378 1.094764 2.736413 5.102901 2.974943 31 H 5.701707 2.814913 1.093201 7.130376 4.094110 32 H 4.069003 2.752212 1.096090 5.466394 2.805929 16 17 18 19 20 16 H 0.000000 17 H 5.308779 0.000000 18 H 7.276276 9.596158 0.000000 19 H 4.069439 6.157620 5.257098 0.000000 20 H 2.732343 4.606043 7.310767 2.461811 0.000000 21 H 3.973852 2.407279 8.740958 4.333679 2.412763 22 H 3.159667 2.261859 8.781234 5.043484 3.071441 23 H 5.332552 8.470249 4.342079 2.389492 4.507235 24 H 4.270279 8.270241 4.272978 2.944330 4.416032 25 H 5.785243 7.798525 2.501865 2.871059 5.114248 26 H 4.924908 7.760755 2.358698 3.431098 5.141877 27 H 2.494661 3.973279 6.913076 4.687402 3.746374 28 H 4.627856 4.098931 6.766569 2.522488 2.465567 29 H 5.067539 3.322782 6.732022 3.769442 3.685038 30 H 4.470820 4.756559 5.165381 2.335553 3.228211 31 H 4.049319 3.269187 6.782790 4.873784 4.314488 32 H 3.323925 4.720814 5.265480 3.784918 3.859841 21 22 23 24 25 21 H 0.000000 22 H 1.777427 0.000000 23 H 6.655807 7.166837 0.000000 24 H 6.605434 6.674134 1.762378 0.000000 25 H 6.608264 6.983912 2.569536 3.074486 0.000000 26 H 6.707252 6.635529 3.070061 2.470021 1.761375 27 H 3.781339 2.566939 6.309130 5.410361 5.677875 28 H 2.607224 3.804860 4.864231 5.314653 4.449615 29 H 3.012948 3.679431 5.951045 6.148577 4.807449 30 H 3.791467 4.320407 4.272623 4.493086 3.095696 31 H 3.735689 2.985922 6.718007 6.181163 5.517423 32 H 4.332227 3.765012 5.223418 4.524046 4.081948 26 27 28 29 30 26 H 0.000000 27 H 4.831518 0.000000 28 H 5.085055 4.334191 0.000000 29 H 5.235831 3.834366 1.764036 0.000000 30 H 3.576260 3.735778 1.782959 1.771356 0.000000 31 H 5.051937 1.773902 3.839762 2.675365 3.112266 32 H 3.346653 1.772588 3.751092 3.162320 2.504376 31 32 31 H 0.000000 32 H 1.775463 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.358336 2.036225 0.338191 2 8 0 -4.397903 -1.580769 -0.050305 3 8 0 4.817570 -1.457400 0.800737 4 8 0 4.907665 0.367146 -0.462020 5 8 0 0.128410 1.772898 0.963561 6 7 0 0.692950 0.612799 -0.909731 7 6 0 -2.285679 -0.402892 -0.023412 8 6 0 -1.702948 1.010709 -0.372941 9 6 0 -3.805059 -0.304215 -0.285464 10 6 0 2.135058 0.704192 -0.714534 11 6 0 2.711817 -0.526787 -0.002895 12 6 0 -1.703018 -1.500179 -0.933272 13 6 0 -2.041464 -0.743814 1.455536 14 6 0 4.232758 -0.472722 0.079062 15 6 0 -0.201371 1.154961 -0.052193 16 1 0 -1.725701 2.256109 1.060464 17 1 0 -5.358084 -1.460300 -0.024536 18 1 0 4.143729 -2.042553 1.184912 19 1 0 0.342450 0.129507 -1.725330 20 1 0 -1.865208 1.183134 -1.448512 21 1 0 -3.971552 0.012387 -1.329799 22 1 0 -4.233203 0.461976 0.369806 23 1 0 2.622969 0.841603 -1.682592 24 1 0 2.325394 1.597833 -0.118769 25 1 0 2.423914 -1.447190 -0.531801 26 1 0 2.285673 -0.600584 1.006571 27 1 0 -2.371931 0.080407 2.095856 28 1 0 -1.772013 -1.219270 -1.995128 29 1 0 -2.275503 -2.422435 -0.807392 30 1 0 -0.655929 -1.713782 -0.695606 31 1 0 -2.605137 -1.639520 1.729528 32 1 0 -0.980312 -0.927230 1.659815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1937568 0.2379394 0.2182466 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1068.0176508596 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.065959370 A.U. after 13 cycles Convg = 0.4669D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004350080 RMS 0.000758635 Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.97D-01 RLast= 6.13D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00155 0.00229 0.00238 0.00261 0.00304 Eigenvalues --- 0.00594 0.01191 0.01365 0.01422 0.01837 Eigenvalues --- 0.02037 0.02208 0.02325 0.02611 0.04009 Eigenvalues --- 0.04314 0.04393 0.04548 0.05028 0.05161 Eigenvalues --- 0.05252 0.05395 0.05440 0.05472 0.05572 Eigenvalues --- 0.05592 0.05715 0.05837 0.05993 0.06160 Eigenvalues --- 0.08783 0.09538 0.09743 0.11316 0.12874 Eigenvalues --- 0.13063 0.13691 0.14585 0.15130 0.15953 Eigenvalues --- 0.15978 0.16000 0.16007 0.16018 0.16024 Eigenvalues --- 0.16058 0.16127 0.16397 0.17260 0.19468 Eigenvalues --- 0.21722 0.21983 0.22186 0.22483 0.23156 Eigenvalues --- 0.24809 0.25390 0.25776 0.26337 0.26705 Eigenvalues --- 0.26764 0.27517 0.27735 0.33243 0.34177 Eigenvalues --- 0.34245 0.34395 0.34435 0.34505 0.34544 Eigenvalues --- 0.34581 0.34602 0.34616 0.34648 0.34666 Eigenvalues --- 0.34753 0.36208 0.37220 0.37857 0.41354 Eigenvalues --- 0.41611 0.45963 0.51436 0.51988 0.62362 Eigenvalues --- 0.67126 0.73599 0.82158 0.93895 0.98510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.92118 0.28562 0.19673 -1.11227 0.27674 DIIS coeff's: 0.04978 0.36336 -0.63851 0.65735 Cosine: 0.760 > 0.410 Length: 2.407 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03044554 RMS(Int)= 0.00089503 Iteration 2 RMS(Cart)= 0.00100572 RMS(Int)= 0.00009694 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00009694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66373 0.00166 0.00161 -0.00007 0.00154 2.66527 R2 1.86141 -0.00356 -0.00366 -0.00293 -0.00659 1.85482 R3 2.69666 -0.00007 -0.00070 -0.00017 -0.00087 2.69579 R4 1.82935 0.00011 -0.00008 0.00022 0.00015 1.82950 R5 2.55806 0.00435 0.00152 -0.00076 0.00075 2.55881 R6 1.83611 0.00012 0.00091 0.00018 0.00109 1.83720 R7 2.27839 0.00019 -0.00060 0.00070 0.00010 2.27849 R8 2.33162 -0.00162 -0.00284 -0.00010 -0.00294 2.32868 R9 2.75546 -0.00021 -0.00007 0.00063 0.00056 2.75602 R10 2.55576 0.00289 0.00499 0.00105 0.00604 2.56180 R11 1.91005 -0.00044 0.00066 -0.00006 0.00061 1.91065 R12 2.96393 -0.00031 -0.00492 0.00125 -0.00367 2.96026 R13 2.91957 -0.00035 -0.00213 0.00081 -0.00131 2.91825 R14 2.91004 0.00016 -0.00103 0.00063 -0.00040 2.90964 R15 2.90499 0.00047 0.00117 -0.00138 -0.00021 2.90478 R16 2.91436 0.00180 0.00128 -0.00039 0.00088 2.91524 R17 2.08120 -0.00025 0.00112 -0.00099 0.00013 2.08133 R18 2.08607 -0.00009 0.00020 -0.00019 0.00001 2.08607 R19 2.06986 0.00036 0.00057 0.00045 0.00103 2.07089 R20 2.89960 -0.00018 -0.00096 -0.00072 -0.00168 2.89792 R21 2.06498 -0.00002 0.00067 -0.00074 -0.00007 2.06491 R22 2.06124 0.00031 0.00026 0.00079 0.00106 2.06230 R23 2.88014 0.00012 0.00133 0.00038 0.00171 2.88185 R24 2.07850 -0.00006 0.00024 -0.00028 -0.00004 2.07846 R25 2.07532 -0.00005 0.00009 -0.00019 -0.00010 2.07522 R26 2.07974 -0.00043 0.00007 0.00001 0.00008 2.07982 R27 2.06503 0.00003 -0.00001 0.00005 0.00005 2.06508 R28 2.06880 0.00013 0.00011 -0.00012 -0.00001 2.06880 R29 2.06885 0.00005 -0.00046 0.00021 -0.00025 2.06860 R30 2.06585 0.00011 0.00023 -0.00038 -0.00015 2.06570 R31 2.07131 -0.00004 -0.00082 0.00052 -0.00030 2.07102 A1 1.80669 0.00309 0.01446 0.00744 0.02190 1.82860 A2 1.88087 -0.00023 -0.00011 0.00045 0.00033 1.88120 A3 1.92758 -0.00009 -0.00164 0.00066 -0.00098 1.92660 A4 2.14598 -0.00108 -0.00086 -0.00453 -0.00537 2.14061 A5 2.07254 0.00050 0.00086 0.00143 0.00231 2.07484 A6 2.06464 0.00058 -0.00006 0.00312 0.00308 2.06772 A7 1.84421 0.00036 -0.00223 0.00458 0.00231 1.84651 A8 1.94977 -0.00046 -0.00579 -0.00144 -0.00725 1.94252 A9 1.93398 0.00001 0.00442 -0.00420 0.00025 1.93423 A10 1.89378 0.00014 0.00157 0.00384 0.00542 1.89920 A11 1.91090 -0.00023 0.00066 0.00060 0.00126 1.91216 A12 1.92869 0.00019 0.00124 -0.00282 -0.00155 1.92713 A13 1.95038 -0.00096 -0.01004 -0.00202 -0.01214 1.93824 A14 1.85430 0.00227 0.01189 0.00118 0.01317 1.86747 A15 1.88630 -0.00069 0.00455 -0.00138 0.00342 1.88972 A16 1.98198 -0.00088 -0.00190 -0.00521 -0.00737 1.97461 A17 1.87969 0.00059 -0.00303 0.00326 0.00021 1.87990 A18 1.90914 -0.00035 -0.00141 0.00436 0.00332 1.91246 A19 1.90020 0.00028 -0.00251 0.00204 -0.00047 1.89973 A20 1.92816 -0.00010 0.00181 -0.00203 -0.00023 1.92793 A21 1.94420 -0.00001 0.00081 0.00005 0.00085 1.94504 A22 1.90404 0.00014 -0.00001 0.00018 0.00017 1.90421 A23 1.90458 -0.00030 -0.00032 -0.00016 -0.00049 1.90409 A24 1.88219 -0.00001 0.00026 -0.00009 0.00016 1.88235 A25 1.96444 0.00011 -0.00066 0.00051 -0.00014 1.96430 A26 1.90804 -0.00026 0.00266 -0.00467 -0.00202 1.90601 A27 1.87240 0.00038 -0.00220 0.00512 0.00291 1.87531 A28 1.92189 0.00019 -0.00034 0.00180 0.00146 1.92335 A29 1.91597 -0.00053 0.00147 -0.00417 -0.00267 1.91330 A30 1.87857 0.00011 -0.00097 0.00150 0.00051 1.87908 A31 1.95151 -0.00012 -0.00114 0.00089 -0.00025 1.95126 A32 1.92828 0.00018 0.00153 -0.00083 0.00070 1.92898 A33 1.91173 -0.00002 0.00102 -0.00174 -0.00071 1.91101 A34 1.89310 -0.00006 -0.00050 0.00063 0.00013 1.89324 A35 1.91791 -0.00002 -0.00066 -0.00048 -0.00115 1.91676 A36 1.85898 0.00005 -0.00024 0.00159 0.00136 1.86034 A37 1.94387 0.00015 -0.00043 0.00038 -0.00005 1.94382 A38 1.91250 0.00014 -0.00008 0.00225 0.00218 1.91467 A39 1.95266 0.00014 -0.00129 -0.00321 -0.00449 1.94817 A40 1.86891 0.00003 0.00043 -0.00041 0.00002 1.86893 A41 1.89571 -0.00016 -0.00134 0.00144 0.00010 1.89581 A42 1.88746 -0.00032 0.00286 -0.00036 0.00250 1.88996 A43 1.92600 0.00079 0.00056 0.00252 0.00308 1.92908 A44 1.91869 0.00003 -0.00151 -0.00062 -0.00213 1.91657 A45 1.95003 -0.00039 0.00077 -0.00191 -0.00115 1.94889 A46 1.89085 -0.00036 0.00070 -0.00014 0.00056 1.89141 A47 1.88516 -0.00019 -0.00169 0.00080 -0.00089 1.88427 A48 1.89164 0.00010 0.00119 -0.00063 0.00056 1.89219 A49 2.09918 -0.00001 0.00074 -0.00031 0.00043 2.09961 A50 2.01971 -0.00031 -0.00105 0.00019 -0.00085 2.01886 A51 2.16421 0.00032 0.00031 0.00008 0.00039 2.16460 A52 2.14840 -0.00168 0.00022 -0.00409 -0.00408 2.14431 A53 2.06952 0.00211 0.01040 0.00243 0.01262 2.08214 A54 2.06516 -0.00042 -0.00990 0.00163 -0.00848 2.05668 D1 1.78255 0.00119 0.13544 -0.02949 0.10602 1.88857 D2 -0.38802 0.00134 0.13712 -0.02255 0.11390 -0.27412 D3 -2.43543 0.00092 0.12827 -0.02754 0.10133 -2.33410 D4 2.92560 -0.00012 0.01108 0.00410 0.01517 2.94077 D5 -1.26705 0.00017 0.01058 0.00436 0.01494 -1.25211 D6 0.82451 0.00008 0.01262 0.00293 0.01555 0.84006 D7 3.12348 -0.00002 0.00117 0.00009 0.00125 3.12474 D8 -0.03188 -0.00007 0.00160 -0.00241 -0.00081 -0.03269 D9 1.65793 -0.00061 0.05045 -0.08022 -0.02978 1.62815 D10 -2.48371 -0.00048 0.05148 -0.08092 -0.02946 -2.51317 D11 -0.45143 -0.00027 0.05044 -0.07879 -0.02833 -0.47976 D12 -1.49231 -0.00051 0.04908 -0.07685 -0.02777 -1.52008 D13 0.64923 -0.00038 0.05012 -0.07755 -0.02745 0.62179 D14 2.68151 -0.00018 0.04908 -0.07541 -0.02631 2.65520 D15 0.00229 -0.00051 -0.01036 0.00075 -0.00948 -0.00719 D16 3.12726 -0.00006 -0.00304 -0.00097 -0.00415 3.12311 D17 -3.13069 -0.00061 -0.00901 -0.00261 -0.01148 3.14101 D18 -0.00572 -0.00015 -0.00169 -0.00433 -0.00616 -0.01188 D19 0.95276 -0.00098 -0.00675 0.00250 -0.00428 0.94848 D20 3.05005 0.00064 -0.00001 -0.00117 -0.00124 3.04881 D21 -1.11638 0.00006 -0.00502 0.00331 -0.00159 -1.11797 D22 3.00888 -0.00084 -0.00929 0.00908 -0.00025 3.00863 D23 -1.17702 0.00078 -0.00254 0.00541 0.00280 -1.17422 D24 0.93973 0.00020 -0.00756 0.00989 0.00245 0.94218 D25 -1.11550 -0.00091 -0.00852 0.00131 -0.00727 -1.12277 D26 0.98178 0.00071 -0.00178 -0.00236 -0.00422 0.97756 D27 3.09854 0.00012 -0.00680 0.00212 -0.00457 3.09396 D28 3.09234 -0.00001 -0.00044 -0.00747 -0.00792 3.08442 D29 0.98689 -0.00014 -0.00112 -0.00634 -0.00746 0.97944 D30 -1.06549 -0.00004 -0.00122 -0.00625 -0.00747 -1.07297 D31 0.99904 0.00026 0.00680 -0.01027 -0.00347 0.99557 D32 -1.10640 0.00013 0.00613 -0.00914 -0.00301 -1.10941 D33 3.12440 0.00024 0.00602 -0.00905 -0.00303 3.12137 D34 -1.10727 0.00009 0.00389 -0.00955 -0.00566 -1.11292 D35 3.07048 -0.00005 0.00322 -0.00842 -0.00520 3.06528 D36 1.01809 0.00006 0.00311 -0.00832 -0.00521 1.01288 D37 -0.87189 -0.00012 -0.02318 -0.00581 -0.02902 -0.90091 D38 -2.93648 -0.00034 -0.02340 -0.00697 -0.03039 -2.96687 D39 1.25349 -0.00012 -0.02610 -0.00596 -0.03209 1.22140 D40 1.15425 0.00014 -0.02836 0.00128 -0.02706 1.12718 D41 -0.91034 -0.00008 -0.02858 0.00012 -0.02844 -0.93878 D42 -3.00356 0.00013 -0.03129 0.00112 -0.03014 -3.03370 D43 -3.03368 0.00006 -0.02578 0.00272 -0.02306 -3.05674 D44 1.18491 -0.00016 -0.02600 0.00156 -0.02443 1.16048 D45 -0.90830 0.00005 -0.02870 0.00257 -0.02613 -0.93443 D46 0.87825 0.00034 -0.00310 0.02411 0.02099 0.89924 D47 2.96282 0.00041 -0.00283 0.02512 0.02226 2.98508 D48 -1.21944 0.00031 -0.00185 0.02265 0.02078 -1.19866 D49 -1.14914 0.00004 -0.00334 0.02062 0.01728 -1.13186 D50 0.93543 0.00011 -0.00308 0.02163 0.01855 0.95399 D51 3.03636 0.00001 -0.00209 0.01916 0.01707 3.05343 D52 3.04910 -0.00010 -0.00649 0.01724 0.01076 3.05986 D53 -1.14951 -0.00003 -0.00622 0.01825 0.01203 -1.13748 D54 0.95141 -0.00013 -0.00524 0.01578 0.01055 0.96197 D55 0.35959 0.00062 0.03308 0.01950 0.05262 0.41221 D56 -2.76615 0.00022 0.02660 0.02120 0.04765 -2.71850 D57 -1.79127 0.00077 0.03875 0.02451 0.06330 -1.72797 D58 1.36617 0.00037 0.03227 0.02621 0.05832 1.42450 D59 2.39172 0.00085 0.04464 0.02070 0.06556 2.45728 D60 -0.73402 0.00045 0.03816 0.02240 0.06059 -0.67343 D61 3.05077 -0.00005 -0.00076 0.00790 0.00713 3.05791 D62 0.94047 -0.00002 -0.00042 0.00707 0.00665 0.94712 D63 -1.10208 -0.00017 -0.00166 0.00667 0.00501 -1.09706 D64 0.91703 0.00007 -0.00346 0.01225 0.00878 0.92581 D65 -1.19328 0.00011 -0.00311 0.01142 0.00830 -1.18498 D66 3.04736 -0.00004 -0.00435 0.01102 0.00666 3.05403 D67 -1.14821 0.00014 -0.00295 0.01185 0.00890 -1.13930 D68 3.02467 0.00018 -0.00261 0.01103 0.00842 3.03310 D69 0.98213 0.00002 -0.00385 0.01063 0.00678 0.98891 D70 3.03833 -0.00011 0.00930 -0.00957 -0.00028 3.03806 D71 -0.11760 -0.00016 0.00975 -0.01218 -0.00243 -0.12003 D72 -1.11424 -0.00000 0.01014 -0.00962 0.00052 -1.11371 D73 2.01301 -0.00006 0.01059 -0.01222 -0.00162 2.01139 D74 0.91155 0.00001 0.00922 -0.00763 0.00160 0.91314 D75 -2.24439 -0.00005 0.00967 -0.01023 -0.00055 -2.24494 Item Value Threshold Converged? Maximum Force 0.004350 0.002500 NO RMS Force 0.000759 0.001667 YES Maximum Displacement 0.167673 0.010000 NO RMS Displacement 0.030412 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.157150 0.000000 3 O 7.997062 9.248658 0.000000 4 O 7.502478 9.521665 2.221401 0.000000 5 O 2.619433 5.696454 5.645620 5.158975 0.000000 6 N 3.592060 5.621796 4.921677 4.247207 2.273572 7 C 2.455707 2.417246 7.222037 7.253703 3.367332 8 C 1.410399 3.751072 7.055826 6.637063 2.399773 9 C 2.806810 1.426549 8.759020 8.743003 4.607669 10 C 4.808381 6.961190 3.763209 2.805113 2.817668 11 C 5.695086 7.187716 2.438917 2.416000 3.551293 12 C 3.803052 2.839787 6.719599 6.881849 4.156127 13 C 3.003428 2.922444 6.937680 7.308104 3.303311 14 C 7.060734 8.702802 1.354065 1.205727 4.723307 15 C 2.375132 5.001773 5.702103 5.179453 1.232283 16 H 0.981529 4.858601 7.562570 7.064817 1.968905 17 H 4.611651 0.968130 10.204944 10.441765 6.428525 18 H 7.722739 8.630015 0.972202 3.017630 5.483158 19 H 3.888478 5.341452 5.393678 4.751325 3.159557 20 H 2.043623 3.998527 7.500472 6.877555 3.206842 21 H 3.062058 2.086792 9.145171 8.924798 5.015769 22 H 2.436396 2.092600 9.261155 9.183340 4.591452 23 H 5.508813 7.618369 4.037347 2.640532 3.758606 24 H 4.738001 7.443251 4.042783 2.873655 2.460954 25 H 5.985787 6.850217 2.739749 3.077213 4.190102 26 H 5.383981 6.823235 2.680598 3.157555 3.148451 27 H 2.630752 3.380803 7.496104 7.750422 3.199816 28 H 4.043901 3.269706 7.143074 7.046924 4.604856 29 H 4.597148 2.425209 7.287303 7.695589 5.088556 30 H 4.220205 3.812841 5.645611 5.926910 3.859565 31 H 3.933704 2.537277 7.480332 8.083686 4.377811 32 H 3.506609 3.885314 5.899678 6.404183 2.908645 6 7 8 9 10 6 N 0.000000 7 C 3.286306 0.000000 8 C 2.484127 1.566500 0.000000 9 C 4.640646 1.544272 2.481095 0.000000 10 C 1.458422 4.620117 3.861918 6.045481 0.000000 11 C 2.488724 5.000153 4.678080 6.524217 1.533514 12 C 3.204255 1.539714 2.564523 2.507843 4.432649 13 C 3.890299 1.537146 2.555134 2.517327 4.945845 14 C 3.832858 6.520420 6.124921 8.045808 2.532632 15 C 1.355644 2.594783 1.542681 3.891308 2.469402 16 H 3.528231 2.974642 1.912724 3.600210 4.525416 17 H 6.466893 3.249537 4.426433 1.953461 7.837269 18 H 4.829674 6.732304 6.758751 8.255250 3.895292 19 H 1.011074 3.213251 2.601884 4.430591 2.138603 20 H 2.654235 2.171796 1.101390 2.708530 4.078365 21 H 4.718872 2.172367 2.654292 1.103903 6.172939 22 H 5.100538 2.166336 2.697981 1.095869 6.471358 23 H 2.090338 5.345799 4.521851 6.686275 1.092701 24 H 2.066979 5.035042 4.080474 6.426317 1.091320 25 H 2.719687 4.861918 4.798199 6.342728 2.178070 26 H 2.767880 4.675876 4.498624 6.219225 2.163681 27 H 4.364518 2.177426 2.732532 2.800762 5.383462 28 H 3.276050 2.194801 2.760811 2.801648 4.553840 29 H 4.252250 2.167821 3.504593 2.684795 5.399714 30 H 2.688121 2.193503 2.908533 3.477050 3.675186 31 H 4.808816 2.167186 3.499999 2.706027 5.838802 32 H 3.460236 2.192629 2.887832 3.486085 4.263855 11 12 13 14 15 11 C 0.000000 12 C 4.596509 0.000000 13 C 4.997349 2.526816 0.000000 14 C 1.525011 6.093287 6.443771 0.000000 15 C 3.348146 3.156205 3.031710 4.711500 0.000000 16 H 5.374808 4.288987 3.121891 6.646754 2.200102 17 H 8.124956 3.767423 3.711161 9.643606 5.778298 18 H 2.398815 6.203083 6.335348 1.922448 5.509183 19 H 3.014547 2.779241 4.124153 4.343000 2.041296 20 H 5.067069 2.728408 3.488418 6.477505 2.175200 21 H 6.821648 2.762046 3.472197 8.327964 4.138778 22 H 7.028456 3.459986 2.725055 8.524753 4.113723 23 H 2.168607 4.990514 5.867366 2.728888 3.282058 24 H 2.160270 5.144650 5.209908 2.815490 2.571674 25 H 1.099873 4.136370 4.976643 2.144388 3.714716 26 H 1.098157 4.483841 4.358906 2.160417 3.195846 27 H 5.572261 3.481981 1.094655 6.960106 3.245166 28 H 4.943618 1.100592 3.493376 6.392923 3.450284 29 H 5.361979 1.092793 2.815356 6.819511 4.179567 30 H 3.605247 1.094761 2.741458 5.076306 2.928390 31 H 5.710986 2.805431 1.093121 7.133894 4.077248 32 H 4.094790 2.753742 1.095934 5.482966 2.777809 16 17 18 19 20 16 H 0.000000 17 H 5.362222 0.000000 18 H 7.323102 9.587209 0.000000 19 H 4.064173 6.179647 5.272871 0.000000 20 H 2.718626 4.603390 7.275413 2.424638 0.000000 21 H 3.984548 2.401342 8.717114 4.333878 2.412058 22 H 3.198361 2.267533 8.777557 5.058047 3.079361 23 H 5.317503 8.480426 4.343342 2.383708 4.492530 24 H 4.265219 8.277802 4.267658 2.944190 4.411593 25 H 5.826282 7.807517 2.500729 2.891524 5.083421 26 H 4.970875 7.751534 2.357310 3.442173 5.108206 27 H 2.595465 3.974034 6.944835 4.740997 3.755859 28 H 4.654363 4.075397 6.732664 2.565776 2.465750 29 H 5.114467 3.341970 6.668621 3.815917 3.687657 30 H 4.492384 4.767894 5.122073 2.376135 3.195425 31 H 4.136031 3.289275 6.778073 4.924978 4.312746 32 H 3.386012 4.733461 5.281724 3.847119 3.849424 21 22 23 24 25 21 H 0.000000 22 H 1.777975 0.000000 23 H 6.656092 7.174982 0.000000 24 H 6.606307 6.681372 1.763130 0.000000 25 H 6.598144 6.995363 2.567317 3.073593 0.000000 26 H 6.683594 6.631113 3.069903 2.468917 1.762207 27 H 3.777290 2.558126 6.345292 5.437899 5.730593 28 H 2.601499 3.800575 4.892708 5.332170 4.436514 29 H 3.043457 3.695445 5.959880 6.136341 4.783700 30 H 3.790606 4.320008 4.270844 4.467716 3.080816 31 H 3.741694 2.995234 6.737610 6.184623 5.545104 32 H 4.331439 3.759839 5.250686 4.526001 4.133979 26 27 28 29 30 26 H 0.000000 27 H 4.862955 0.000000 28 H 5.053086 4.337149 0.000000 29 H 5.175377 3.824271 1.764101 0.000000 30 H 3.519361 3.740926 1.783056 1.772979 0.000000 31 H 5.045060 1.774089 3.827183 2.653142 3.115250 32 H 3.354847 1.771782 3.757860 3.150360 2.512989 31 32 31 H 0.000000 32 H 1.775628 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.367702 2.031749 0.327134 2 8 0 -4.400770 -1.572858 -0.066992 3 8 0 4.808084 -1.468618 0.783782 4 8 0 4.910620 0.381646 -0.441221 5 8 0 0.138164 1.695677 1.012056 6 7 0 0.698133 0.635850 -0.919868 7 6 0 -2.288762 -0.397991 -0.020179 8 6 0 -1.696440 1.008414 -0.373876 9 6 0 -3.804783 -0.297236 -0.296410 10 6 0 2.139610 0.720928 -0.715177 11 6 0 2.709812 -0.523556 -0.023951 12 6 0 -1.692453 -1.497773 -0.917739 13 6 0 -2.056867 -0.731452 1.462334 14 6 0 4.230560 -0.469031 0.076122 15 6 0 -0.197179 1.137581 -0.034174 16 1 0 -1.722974 2.338037 1.000864 17 1 0 -5.361583 -1.454094 -0.063891 18 1 0 4.129284 -2.061647 1.148093 19 1 0 0.349354 0.190284 -1.757780 20 1 0 -1.845953 1.173301 -1.452540 21 1 0 -3.961175 0.019303 -1.342328 22 1 0 -4.237697 0.470225 0.355140 23 1 0 2.631001 0.875784 -1.678790 24 1 0 2.331360 1.601934 -0.100326 25 1 0 2.429172 -1.433240 -0.574802 26 1 0 2.273718 -0.617567 0.979510 27 1 0 -2.405738 0.087701 2.099162 28 1 0 -1.773148 -1.233591 -1.983102 29 1 0 -2.245323 -2.429572 -0.775322 30 1 0 -0.639561 -1.683677 -0.682451 31 1 0 -2.610322 -1.635392 1.729717 32 1 0 -0.995504 -0.898807 1.678141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033359 0.2378224 0.2186208 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1068.4119062484 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.066262488 A.U. after 11 cycles Convg = 0.9388D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004053825 RMS 0.000504842 Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.26D+00 RLast= 2.70D-01 DXMaxT set to 8.09D-01 Eigenvalues --- 0.00149 0.00228 0.00235 0.00271 0.00302 Eigenvalues --- 0.00592 0.01189 0.01289 0.01408 0.01558 Eigenvalues --- 0.02036 0.02211 0.02372 0.02468 0.04007 Eigenvalues --- 0.04317 0.04396 0.04592 0.05015 0.05137 Eigenvalues --- 0.05254 0.05401 0.05441 0.05476 0.05569 Eigenvalues --- 0.05571 0.05627 0.05826 0.06065 0.06161 Eigenvalues --- 0.08719 0.09532 0.09718 0.11311 0.12840 Eigenvalues --- 0.12943 0.13674 0.14565 0.15067 0.15872 Eigenvalues --- 0.15977 0.15999 0.16004 0.16017 0.16024 Eigenvalues --- 0.16047 0.16072 0.16413 0.17342 0.18869 Eigenvalues --- 0.21631 0.21962 0.22177 0.22511 0.23129 Eigenvalues --- 0.24789 0.25165 0.25776 0.26338 0.26385 Eigenvalues --- 0.26780 0.27519 0.27749 0.33349 0.34176 Eigenvalues --- 0.34242 0.34393 0.34433 0.34510 0.34517 Eigenvalues --- 0.34574 0.34599 0.34618 0.34652 0.34658 Eigenvalues --- 0.34750 0.36162 0.36765 0.37839 0.41324 Eigenvalues --- 0.41550 0.45970 0.50869 0.51436 0.62378 Eigenvalues --- 0.63773 0.73417 0.81237 0.93647 0.98435 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.23320 0.28280 -0.75165 0.26675 -1.57066 DIIS coeff's: 0.68523 0.27566 0.80916 -0.97389 0.74339 Cosine: 0.299 > 0.000 Length: 1.906 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.07176527 RMS(Int)= 0.00184699 Iteration 2 RMS(Cart)= 0.00292623 RMS(Int)= 0.00011049 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00011047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66527 0.00109 0.00099 -0.00171 -0.00072 2.66454 R2 1.85482 -0.00184 -0.00151 -0.00113 -0.00264 1.85219 R3 2.69579 0.00011 -0.00033 -0.00008 -0.00041 2.69537 R4 1.82950 0.00005 0.00007 0.00006 0.00013 1.82963 R5 2.55881 0.00405 0.00035 0.00238 0.00273 2.56154 R6 1.83720 -0.00043 0.00038 0.00030 0.00068 1.83788 R7 2.27849 0.00003 0.00072 -0.00048 0.00024 2.27873 R8 2.32868 -0.00048 -0.00087 0.00030 -0.00057 2.32811 R9 2.75602 -0.00041 0.00064 0.00017 0.00082 2.75683 R10 2.56180 0.00098 0.00280 0.00039 0.00319 2.56499 R11 1.91065 -0.00077 0.00025 -0.00021 0.00004 1.91070 R12 2.96026 0.00089 -0.00297 0.00140 -0.00157 2.95869 R13 2.91825 -0.00029 -0.00285 -0.00019 -0.00304 2.91521 R14 2.90964 0.00026 -0.00029 0.00026 -0.00003 2.90961 R15 2.90478 0.00050 0.00088 -0.00107 -0.00019 2.90460 R16 2.91524 -0.00060 0.00067 -0.00170 -0.00103 2.91421 R17 2.08133 0.00004 -0.00115 -0.00001 -0.00116 2.08017 R18 2.08607 -0.00002 -0.00028 0.00031 0.00003 2.08610 R19 2.07089 0.00003 0.00057 0.00044 0.00101 2.07190 R20 2.89792 0.00028 0.00011 -0.00047 -0.00036 2.89756 R21 2.06491 -0.00005 -0.00048 -0.00070 -0.00118 2.06373 R22 2.06230 -0.00001 0.00095 0.00005 0.00099 2.06329 R23 2.88185 -0.00033 0.00038 0.00006 0.00044 2.88229 R24 2.07846 -0.00010 -0.00014 -0.00030 -0.00044 2.07802 R25 2.07522 -0.00006 -0.00019 -0.00026 -0.00045 2.07476 R26 2.07982 -0.00051 0.00013 -0.00034 -0.00020 2.07961 R27 2.06508 -0.00002 -0.00023 0.00030 0.00007 2.06514 R28 2.06880 0.00005 0.00040 -0.00003 0.00037 2.06917 R29 2.06860 -0.00006 0.00036 -0.00062 -0.00026 2.06834 R30 2.06570 0.00025 0.00040 -0.00006 0.00033 2.06603 R31 2.07102 -0.00016 0.00002 -0.00019 -0.00017 2.07084 A1 1.82860 -0.00054 0.00258 -0.00083 0.00174 1.83034 A2 1.88120 -0.00030 -0.00096 0.00068 -0.00028 1.88092 A3 1.92660 -0.00004 0.00047 -0.00234 -0.00187 1.92473 A4 2.14061 -0.00042 -0.00092 -0.00692 -0.00787 2.13274 A5 2.07484 0.00022 0.00127 0.00198 0.00322 2.07806 A6 2.06772 0.00020 -0.00030 0.00498 0.00465 2.07237 A7 1.84651 0.00030 -0.00185 0.00130 -0.00060 1.84591 A8 1.94252 -0.00010 -0.00450 -0.00091 -0.00539 1.93712 A9 1.93423 -0.00002 0.00162 0.00009 0.00177 1.93600 A10 1.89920 -0.00026 0.00242 0.00278 0.00519 1.90439 A11 1.91216 -0.00017 0.00043 -0.00071 -0.00031 1.91185 A12 1.92713 0.00023 0.00179 -0.00233 -0.00051 1.92662 A13 1.93824 -0.00008 -0.00137 -0.00036 -0.00184 1.93640 A14 1.86747 -0.00096 0.00701 -0.00573 0.00140 1.86888 A15 1.88972 0.00040 -0.00216 0.00162 -0.00022 1.88950 A16 1.97461 0.00190 -0.00575 0.00248 -0.00359 1.97103 A17 1.87990 -0.00026 -0.00057 0.00199 0.00143 1.88133 A18 1.91246 -0.00106 0.00252 0.00000 0.00296 1.91542 A19 1.89973 0.00007 -0.00131 0.00088 -0.00043 1.89929 A20 1.92793 -0.00001 0.00176 -0.00071 0.00106 1.92899 A21 1.94504 -0.00006 -0.00002 0.00090 0.00086 1.94590 A22 1.90421 0.00021 0.00105 0.00007 0.00112 1.90532 A23 1.90409 -0.00015 -0.00104 -0.00129 -0.00233 1.90176 A24 1.88235 -0.00005 -0.00038 0.00011 -0.00029 1.88206 A25 1.96430 0.00036 0.00072 0.00050 0.00122 1.96553 A26 1.90601 -0.00024 -0.00336 -0.00329 -0.00667 1.89935 A27 1.87531 0.00008 0.00362 0.00332 0.00697 1.88228 A28 1.92335 0.00003 0.00134 0.00178 0.00312 1.92646 A29 1.91330 -0.00036 -0.00394 -0.00239 -0.00630 1.90700 A30 1.87908 0.00013 0.00169 0.00008 0.00179 1.88086 A31 1.95126 -0.00011 -0.00146 0.00090 -0.00057 1.95069 A32 1.92898 0.00017 0.00116 -0.00056 0.00060 1.92958 A33 1.91101 -0.00005 -0.00065 -0.00300 -0.00365 1.90736 A34 1.89324 -0.00009 -0.00041 0.00032 -0.00009 1.89315 A35 1.91676 0.00005 -0.00005 0.00078 0.00073 1.91749 A36 1.86034 0.00003 0.00155 0.00163 0.00320 1.86354 A37 1.94382 0.00011 -0.00109 0.00092 -0.00016 1.94366 A38 1.91467 -0.00000 0.00241 0.00024 0.00266 1.91733 A39 1.94817 0.00060 -0.00183 -0.00193 -0.00375 1.94442 A40 1.86893 0.00009 0.00038 -0.00011 0.00027 1.86920 A41 1.89581 -0.00035 0.00030 0.00018 0.00049 1.89630 A42 1.88996 -0.00048 -0.00013 0.00077 0.00065 1.89061 A43 1.92908 0.00018 0.00215 0.00075 0.00290 1.93198 A44 1.91657 0.00018 -0.00027 -0.00023 -0.00050 1.91607 A45 1.94889 -0.00014 0.00101 -0.00189 -0.00089 1.94800 A46 1.89141 -0.00015 -0.00053 -0.00052 -0.00104 1.89037 A47 1.88427 -0.00008 -0.00104 0.00135 0.00030 1.88457 A48 1.89219 -0.00001 -0.00143 0.00058 -0.00085 1.89134 A49 2.09961 -0.00012 0.00077 -0.00095 -0.00017 2.09943 A50 2.01886 -0.00012 -0.00002 -0.00046 -0.00047 2.01838 A51 2.16460 0.00024 -0.00076 0.00140 0.00064 2.16524 A52 2.14431 0.00007 -0.00220 -0.00165 -0.00417 2.14015 A53 2.08214 -0.00080 0.00191 0.00269 0.00429 2.08643 A54 2.05668 0.00072 0.00124 -0.00102 -0.00010 2.05658 D1 1.88857 0.00010 0.02488 -0.01088 0.01419 1.90276 D2 -0.27412 -0.00157 0.02951 -0.00990 0.01885 -0.25528 D3 -2.33410 -0.00002 0.02182 -0.00767 0.01473 -2.31937 D4 2.94077 -0.00015 0.00262 0.00355 0.00617 2.94694 D5 -1.25211 0.00014 0.00416 0.00376 0.00791 -1.24419 D6 0.84006 0.00003 0.00478 0.00401 0.00881 0.84888 D7 3.12474 -0.00009 -0.00053 -0.00168 -0.00220 3.12253 D8 -0.03269 -0.00004 0.00023 -0.00285 -0.00262 -0.03531 D9 1.62815 -0.00058 -0.04948 -0.09054 -0.14002 1.48813 D10 -2.51317 -0.00047 -0.04971 -0.09028 -0.13999 -2.65316 D11 -0.47976 -0.00041 -0.04751 -0.09010 -0.13761 -0.61737 D12 -1.52008 -0.00043 -0.04297 -0.08397 -0.12694 -1.64702 D13 0.62179 -0.00032 -0.04319 -0.08371 -0.12690 0.49488 D14 2.65520 -0.00025 -0.04099 -0.08353 -0.12452 2.53067 D15 -0.00719 0.00013 0.00129 -0.00778 -0.00632 -0.01351 D16 3.12311 -0.00036 0.00271 -0.00564 -0.00309 3.12001 D17 3.14101 -0.00003 -0.00520 -0.01431 -0.01935 3.12166 D18 -0.01188 -0.00052 -0.00379 -0.01217 -0.01613 -0.02801 D19 0.94848 0.00015 -0.00329 0.01366 0.01036 0.95884 D20 3.04881 0.00017 0.00069 0.00773 0.00837 3.05718 D21 -1.11797 -0.00014 0.00000 0.01069 0.01081 -1.10716 D22 3.00863 -0.00003 -0.00390 0.01728 0.01336 3.02200 D23 -1.17422 -0.00001 0.00008 0.01135 0.01137 -1.16286 D24 0.94218 -0.00032 -0.00060 0.01430 0.01381 0.95599 D25 -1.12277 0.00018 -0.00349 0.01370 0.01015 -1.11262 D26 0.97756 0.00020 0.00049 0.00777 0.00816 0.98571 D27 3.09396 -0.00011 -0.00020 0.01072 0.01060 3.10456 D28 3.08442 0.00010 0.01895 0.00244 0.02138 3.10579 D29 0.97944 -0.00005 0.01695 0.00273 0.01968 0.99911 D30 -1.07297 -0.00002 0.01743 0.00330 0.02072 -1.05224 D31 0.99557 0.00018 0.02401 0.00134 0.02536 1.02093 D32 -1.10941 0.00003 0.02201 0.00163 0.02366 -1.08575 D33 3.12137 0.00006 0.02249 0.00220 0.02471 -3.13710 D34 -1.11292 0.00016 0.02007 0.00291 0.02297 -1.08996 D35 3.06528 0.00001 0.01807 0.00320 0.02127 3.08655 D36 1.01288 0.00004 0.01855 0.00377 0.02232 1.03519 D37 -0.90091 0.00003 -0.00822 -0.00453 -0.01279 -0.91370 D38 -2.96687 -0.00014 -0.00958 -0.00512 -0.01474 -2.98161 D39 1.22140 0.00008 -0.00986 -0.00501 -0.01491 1.20649 D40 1.12718 0.00019 -0.01173 -0.00180 -0.01350 1.11368 D41 -0.93878 0.00001 -0.01309 -0.00239 -0.01545 -0.95423 D42 -3.03370 0.00024 -0.01337 -0.00228 -0.01562 -3.04931 D43 -3.05674 -0.00004 -0.00859 -0.00235 -0.01092 -3.06766 D44 1.16048 -0.00021 -0.00995 -0.00293 -0.01287 1.14762 D45 -0.93443 0.00001 -0.01023 -0.00282 -0.01304 -0.94747 D46 0.89924 0.00007 -0.00492 0.01979 0.01486 0.91410 D47 2.98508 0.00011 -0.00438 0.01948 0.01508 3.00016 D48 -1.19866 0.00013 -0.00571 0.01883 0.01310 -1.18556 D49 -1.13186 -0.00019 -0.00385 0.01858 0.01475 -1.11711 D50 0.95399 -0.00014 -0.00331 0.01827 0.01496 0.96895 D51 3.05343 -0.00012 -0.00464 0.01762 0.01298 3.06642 D52 3.05986 0.00009 -0.00822 0.01705 0.00885 3.06871 D53 -1.13748 0.00013 -0.00768 0.01673 0.00906 -1.12842 D54 0.96197 0.00016 -0.00901 0.01608 0.00709 0.96905 D55 0.41221 -0.00023 0.02027 0.00886 0.02923 0.44144 D56 -2.71850 0.00024 0.01947 0.00683 0.02617 -2.69233 D57 -1.72797 -0.00066 0.02102 0.01176 0.03284 -1.69514 D58 1.42450 -0.00019 0.02022 0.00973 0.02977 1.45427 D59 2.45728 -0.00084 0.02353 0.00759 0.03132 2.48860 D60 -0.67343 -0.00037 0.02273 0.00556 0.02825 -0.64518 D61 3.05791 -0.00003 0.00688 0.00271 0.00960 3.06750 D62 0.94712 0.00003 0.00759 0.00208 0.00968 0.95680 D63 -1.09706 -0.00008 0.00539 0.00222 0.00762 -1.08944 D64 0.92581 0.00000 0.00979 0.00531 0.01508 0.94089 D65 -1.18498 0.00006 0.01049 0.00468 0.01516 -1.16982 D66 3.05403 -0.00004 0.00829 0.00482 0.01311 3.06713 D67 -1.13930 0.00006 0.00929 0.00559 0.01487 -1.12443 D68 3.03310 0.00012 0.00999 0.00496 0.01495 3.04805 D69 0.98891 0.00001 0.00779 0.00511 0.01290 1.00181 D70 3.03806 -0.00015 -0.00418 -0.01071 -0.01490 3.02316 D71 -0.12003 -0.00010 -0.00338 -0.01196 -0.01534 -0.13537 D72 -1.11371 -0.00006 -0.00396 -0.01062 -0.01457 -1.12829 D73 2.01139 -0.00000 -0.00316 -0.01186 -0.01502 1.99637 D74 0.91314 -0.00005 -0.00233 -0.00805 -0.01039 0.90275 D75 -2.24494 0.00001 -0.00153 -0.00930 -0.01083 -2.25578 Item Value Threshold Converged? Maximum Force 0.004054 0.002500 NO RMS Force 0.000505 0.001667 YES Maximum Displacement 0.347221 0.010000 NO RMS Displacement 0.072051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.149902 0.000000 3 O 7.889246 9.237752 0.000000 4 O 7.479160 9.520713 2.222674 0.000000 5 O 2.631685 5.674838 5.466623 5.113670 0.000000 6 N 3.588862 5.634872 4.923610 4.249243 2.272239 7 C 2.453154 2.415363 7.188065 7.247281 3.350655 8 C 1.410015 3.748991 6.998500 6.626151 2.401993 9 C 2.808265 1.426331 8.727881 8.734819 4.600166 10 C 4.800747 6.971636 3.763226 2.806237 2.805755 11 C 5.618855 7.184007 2.439950 2.416727 3.407341 12 C 3.798753 2.858559 6.740884 6.874335 4.122034 13 C 2.996737 2.906338 6.863470 7.300194 3.280121 14 C 6.993694 8.697700 1.355508 1.205855 4.604047 15 C 2.375609 4.995862 5.618793 5.161529 1.231984 16 H 0.980134 4.857451 7.419572 7.029519 1.984854 17 H 4.605627 0.968198 10.189873 10.439059 6.412551 18 H 7.582029 8.614840 0.972563 3.018193 5.254892 19 H 3.888642 5.368161 5.457153 4.767083 3.160747 20 H 2.042673 4.000687 7.484409 6.878803 3.216221 21 H 3.084485 2.087363 9.134543 8.920695 5.023532 22 H 2.422722 2.093419 9.195844 9.164057 4.584664 23 H 5.537636 7.603207 4.048384 2.650389 3.791977 24 H 4.750486 7.489866 4.027551 2.864033 2.520803 25 H 5.907802 6.822743 2.746354 3.072999 4.029860 26 H 5.255541 6.834491 2.677920 3.161193 2.927549 27 H 2.631717 3.349405 7.396082 7.751431 3.204303 28 H 4.044886 3.286999 7.198764 7.051314 4.584720 29 H 4.598289 2.458844 7.308052 7.679134 5.049374 30 H 4.202864 3.832358 5.672130 5.911296 3.803742 31 H 3.934075 2.523438 7.411878 8.068716 4.351037 32 H 3.488569 3.876910 5.815697 6.393381 2.862138 6 7 8 9 10 6 N 0.000000 7 C 3.298298 0.000000 8 C 2.484989 1.565670 0.000000 9 C 4.643499 1.542661 2.478587 0.000000 10 C 1.458854 4.627778 3.859956 6.046557 0.000000 11 C 2.489935 4.978020 4.634509 6.503178 1.533324 12 C 3.205584 1.539697 2.559089 2.511164 4.430679 13 C 3.916587 1.537047 2.555927 2.515650 4.966788 14 C 3.834042 6.500455 6.089027 8.026277 2.532178 15 C 1.357334 2.590560 1.542134 3.887010 2.465923 16 H 3.522770 2.978660 1.912632 3.608611 4.513118 17 H 6.475610 3.248093 4.423016 1.953126 7.844438 18 H 4.829308 6.686237 6.681853 8.213863 3.892958 19 H 1.011097 3.235830 2.607717 4.439703 2.140955 20 H 2.649154 2.171706 1.100778 2.701577 4.075126 21 H 4.716890 2.171794 2.662411 1.103919 6.170616 22 H 5.093987 2.163594 2.683109 1.096403 6.463732 23 H 2.085433 5.336577 4.535162 6.675604 1.092077 24 H 2.072847 5.081987 4.098409 6.457292 1.091846 25 H 2.725551 4.812956 4.751003 6.306283 2.178163 26 H 2.762550 4.658366 4.425795 6.196773 2.160651 27 H 4.401538 2.179336 2.742993 2.794608 5.416766 28 H 3.273823 2.194589 2.759340 2.799612 4.551775 29 H 4.251901 2.169775 3.502737 2.699168 5.393785 30 H 2.681080 2.190952 2.892211 3.478290 3.664904 31 H 4.828837 2.166869 3.501190 2.711015 5.853718 32 H 3.489368 2.191837 2.882016 3.484334 4.287120 11 12 13 14 15 11 C 0.000000 12 C 4.609656 0.000000 13 C 4.954829 2.526273 0.000000 14 C 1.525245 6.100241 6.405256 0.000000 15 C 3.276693 3.138698 3.033136 4.656356 0.000000 16 H 5.273676 4.285431 3.128203 6.555969 2.199770 17 H 8.117515 3.782575 3.701291 9.635417 5.772728 18 H 2.398104 6.236492 6.232516 1.922790 5.399967 19 H 3.070011 2.798221 4.159972 4.385440 2.045577 20 H 5.053133 2.728880 3.489201 6.468207 2.176438 21 H 6.812364 2.755668 3.471928 8.319896 4.141355 22 H 6.982998 3.461719 2.731861 8.482799 4.103222 23 H 2.170228 4.944251 5.867093 2.737236 3.302747 24 H 2.155882 5.174695 5.298203 2.802781 2.605078 25 H 1.099640 4.129013 4.875506 2.144357 3.633738 26 H 1.097917 4.533325 4.326753 2.160975 3.086789 27 H 5.519041 3.483046 1.094519 6.913823 3.264796 28 H 4.980145 1.100484 3.493142 6.422609 3.439185 29 H 5.372707 1.092828 2.810782 6.821885 4.161244 30 H 3.620229 1.094959 2.743158 5.081716 2.895022 31 H 5.672853 2.800103 1.093297 7.095723 4.074233 32 H 4.045335 2.755351 1.095843 5.438680 2.770379 16 17 18 19 20 16 H 0.000000 17 H 5.363738 0.000000 18 H 7.139677 9.566715 0.000000 19 H 4.061405 6.198598 5.350408 0.000000 20 H 2.713667 4.599872 7.249978 2.421388 0.000000 21 H 4.007354 2.398839 8.702069 4.332287 2.414472 22 H 3.198815 2.270880 8.693038 5.054739 3.053332 23 H 5.348239 8.465548 4.351363 2.354310 4.507709 24 H 4.283100 8.318876 4.250729 2.930118 4.401048 25 H 5.719319 7.779848 2.511139 2.976115 5.087763 26 H 4.807730 7.754645 2.349185 3.499647 5.064516 27 H 2.617605 3.947657 6.802102 4.781924 3.762091 28 H 4.653694 4.086143 6.807152 2.576065 2.470221 29 H 5.116098 3.373254 6.706905 3.832947 3.692409 30 H 4.473988 4.785040 5.167964 2.393735 3.186459 31 H 4.149147 3.286919 6.687328 4.955322 4.313036 32 H 3.375633 4.729066 5.164680 3.888741 3.847996 21 22 23 24 25 21 H 0.000000 22 H 1.778229 0.000000 23 H 6.645199 7.167671 0.000000 24 H 6.619302 6.705304 1.764199 0.000000 25 H 6.588545 6.934492 2.563988 3.071241 0.000000 26 H 6.668665 6.571284 3.069026 2.464829 1.763925 27 H 3.780054 2.559160 6.374044 5.541471 5.623013 28 H 2.588812 3.793214 4.849999 5.340587 4.481137 29 H 3.044860 3.713244 5.899624 6.170183 4.763735 30 H 3.782286 4.318265 4.204006 4.496117 3.063553 31 H 3.741164 3.019651 6.718760 6.271529 5.438980 32 H 4.330300 3.761260 5.246689 4.626467 4.010211 26 27 28 29 30 26 H 0.000000 27 H 4.794967 0.000000 28 H 5.113496 4.339325 0.000000 29 H 5.236790 3.820297 1.764220 0.000000 30 H 3.591754 3.743757 1.783444 1.773587 0.000000 31 H 5.037298 1.773456 3.820514 2.642580 3.114516 32 H 3.325530 1.771794 3.761403 3.146215 2.517024 31 32 31 H 0.000000 32 H 1.775151 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.318014 2.020224 0.433053 2 8 0 -4.425431 -1.518082 -0.077697 3 8 0 4.764453 -1.429253 0.857292 4 8 0 4.905834 0.323441 -0.502249 5 8 0 0.198289 1.569694 1.058360 6 7 0 0.695197 0.660380 -0.963842 7 6 0 -2.291403 -0.387523 -0.036000 8 6 0 -1.681118 1.023173 -0.334017 9 6 0 -3.807481 -0.249471 -0.285504 10 6 0 2.141014 0.716991 -0.777663 11 6 0 2.685371 -0.497017 -0.015467 12 6 0 -1.717830 -1.449664 -0.991793 13 6 0 -2.045884 -0.794173 1.425803 14 6 0 4.207530 -0.470317 0.077753 15 6 0 -0.173467 1.104153 -0.019996 16 1 0 -1.650268 2.291474 1.097284 17 1 0 -5.383740 -1.380938 -0.062140 18 1 0 4.071587 -1.975460 1.266528 19 1 0 0.325182 0.273092 -1.821405 20 1 0 -1.851722 1.245409 -1.398543 21 1 0 -3.974418 0.097506 -1.320093 22 1 0 -4.212466 0.510578 0.393034 23 1 0 2.619409 0.797523 -1.756071 24 1 0 2.371047 1.626142 -0.218506 25 1 0 2.383008 -1.431153 -0.510618 26 1 0 2.250192 -0.517380 0.992316 27 1 0 -2.385306 -0.008502 2.108069 28 1 0 -1.817914 -1.139083 -2.042786 29 1 0 -2.269347 -2.386431 -0.879685 30 1 0 -0.660816 -1.645473 -0.783674 31 1 0 -2.599239 -1.709246 1.653262 32 1 0 -0.983004 -0.975822 1.621149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203662 0.2381415 0.2211618 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1070.2211179963 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.066463160 A.U. after 12 cycles Convg = 0.9625D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002946737 RMS 0.000601202 Step number 17 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+02 RLast= 3.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00218 0.00231 0.00258 0.00320 Eigenvalues --- 0.00532 0.00737 0.01309 0.01409 0.01841 Eigenvalues --- 0.02041 0.02209 0.02379 0.03017 0.04004 Eigenvalues --- 0.04329 0.04393 0.04652 0.05056 0.05163 Eigenvalues --- 0.05254 0.05416 0.05445 0.05499 0.05564 Eigenvalues --- 0.05569 0.05642 0.05854 0.06067 0.06538 Eigenvalues --- 0.08698 0.09538 0.09699 0.11316 0.12773 Eigenvalues --- 0.12955 0.13675 0.14706 0.15069 0.15862 Eigenvalues --- 0.15989 0.16003 0.16006 0.16017 0.16036 Eigenvalues --- 0.16065 0.16294 0.16436 0.17355 0.18765 Eigenvalues --- 0.21614 0.22023 0.22214 0.22543 0.23149 Eigenvalues --- 0.24761 0.25022 0.25944 0.26266 0.26390 Eigenvalues --- 0.26822 0.27525 0.28041 0.33740 0.34180 Eigenvalues --- 0.34350 0.34400 0.34431 0.34500 0.34525 Eigenvalues --- 0.34582 0.34598 0.34618 0.34653 0.34658 Eigenvalues --- 0.34769 0.36442 0.37426 0.39230 0.41442 Eigenvalues --- 0.42665 0.46044 0.51436 0.51661 0.62300 Eigenvalues --- 0.64429 0.73435 0.80369 0.93949 0.98421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.33914 0.15427 -0.02623 -0.77453 0.28147 DIIS coeff's: -2.01587 0.95490 0.41285 0.98084 -1.18800 DIIS coeff's: 0.88116 Cosine: 0.287 > 0.000 Length: 1.710 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.11802356 RMS(Int)= 0.01233787 Iteration 2 RMS(Cart)= 0.03744104 RMS(Int)= 0.00056822 Iteration 3 RMS(Cart)= 0.00092268 RMS(Int)= 0.00012931 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012931 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66454 0.00223 0.00097 -0.00053 0.00044 2.66499 R2 1.85219 -0.00106 -0.00341 0.00046 -0.00295 1.84923 R3 2.69537 0.00014 -0.00053 0.00008 -0.00045 2.69492 R4 1.82963 0.00001 0.00021 0.00008 0.00030 1.82992 R5 2.56154 0.00295 0.00381 0.00329 0.00711 2.56865 R6 1.83788 -0.00076 0.00025 0.00035 0.00061 1.83848 R7 2.27873 -0.00014 0.00081 -0.00068 0.00013 2.27886 R8 2.32811 0.00016 -0.00152 0.00117 -0.00035 2.32776 R9 2.75683 -0.00021 0.00015 0.00141 0.00156 2.75840 R10 2.56499 -0.00094 0.00533 -0.00082 0.00451 2.56950 R11 1.91070 -0.00105 -0.00018 -0.00041 -0.00059 1.91010 R12 2.95869 0.00169 -0.00579 0.00190 -0.00389 2.95480 R13 2.91521 0.00025 -0.00567 0.00187 -0.00380 2.91141 R14 2.90961 0.00029 -0.00031 0.00069 0.00038 2.90998 R15 2.90460 0.00059 0.00148 -0.00217 -0.00068 2.90392 R16 2.91421 -0.00072 0.00137 -0.00220 -0.00082 2.91339 R17 2.08017 0.00039 -0.00154 0.00021 -0.00133 2.07884 R18 2.08610 0.00003 -0.00047 0.00053 0.00006 2.08616 R19 2.07190 -0.00022 0.00135 0.00025 0.00160 2.07350 R20 2.89756 0.00026 0.00011 -0.00075 -0.00064 2.89692 R21 2.06373 0.00000 -0.00088 -0.00121 -0.00209 2.06163 R22 2.06329 0.00007 0.00162 0.00066 0.00228 2.06556 R23 2.88229 -0.00072 -0.00025 -0.00048 -0.00073 2.88156 R24 2.07802 -0.00007 -0.00035 -0.00048 -0.00083 2.07719 R25 2.07476 -0.00011 -0.00048 -0.00069 -0.00117 2.07360 R26 2.07961 -0.00050 -0.00014 -0.00028 -0.00043 2.07918 R27 2.06514 0.00005 -0.00003 0.00019 0.00015 2.06530 R28 2.06917 -0.00015 0.00078 -0.00003 0.00074 2.06992 R29 2.06834 -0.00005 0.00025 -0.00077 -0.00052 2.06782 R30 2.06603 0.00007 0.00053 -0.00021 0.00032 2.06636 R31 2.07084 -0.00017 0.00019 -0.00012 0.00007 2.07091 A1 1.83034 -0.00007 0.00592 0.00006 0.00599 1.83633 A2 1.88092 -0.00018 -0.00186 0.00199 0.00013 1.88105 A3 1.92473 0.00007 -0.00002 -0.00353 -0.00354 1.92119 A4 2.13274 -0.00024 -0.00412 -0.01064 -0.01491 2.11782 A5 2.07806 0.00015 0.00279 0.00300 0.00564 2.08370 A6 2.07237 0.00008 0.00140 0.00756 0.00881 2.08117 A7 1.84591 0.00035 -0.00312 0.00245 -0.00071 1.84520 A8 1.93712 0.00042 -0.00664 -0.00078 -0.00739 1.92973 A9 1.93600 -0.00031 0.00156 -0.00083 0.00080 1.93680 A10 1.90439 -0.00081 0.00498 0.00394 0.00889 1.91328 A11 1.91185 0.00017 0.00113 -0.00018 0.00090 1.91275 A12 1.92662 0.00018 0.00204 -0.00420 -0.00215 1.92447 A13 1.93640 -0.00014 -0.00494 0.00065 -0.00440 1.93199 A14 1.86888 -0.00147 0.01078 -0.00676 0.00415 1.87302 A15 1.88950 0.00073 -0.00295 0.00433 0.00175 1.89124 A16 1.97103 0.00288 -0.00655 0.00254 -0.00438 1.96665 A17 1.88133 -0.00061 0.00102 0.00001 0.00104 1.88238 A18 1.91542 -0.00145 0.00218 -0.00061 0.00209 1.91750 A19 1.89929 0.00014 -0.00153 0.00217 0.00063 1.89992 A20 1.92899 -0.00017 0.00163 -0.00130 0.00033 1.92932 A21 1.94590 -0.00009 0.00095 0.00031 0.00122 1.94712 A22 1.90532 0.00009 0.00181 -0.00025 0.00157 1.90689 A23 1.90176 0.00005 -0.00243 -0.00089 -0.00334 1.89842 A24 1.88206 -0.00002 -0.00036 -0.00007 -0.00046 1.88160 A25 1.96553 0.00025 0.00045 0.00084 0.00129 1.96682 A26 1.89935 -0.00005 -0.00644 -0.00485 -0.01129 1.88806 A27 1.88228 0.00004 0.00791 0.00740 0.01537 1.89765 A28 1.92646 -0.00008 0.00276 0.00231 0.00506 1.93152 A29 1.90700 -0.00015 -0.00743 -0.00429 -0.01170 1.89530 A30 1.88086 -0.00002 0.00295 -0.00141 0.00161 1.88247 A31 1.95069 -0.00033 -0.00212 0.00030 -0.00183 1.94885 A32 1.92958 0.00017 0.00238 -0.00150 0.00088 1.93046 A33 1.90736 -0.00003 -0.00196 -0.00586 -0.00782 1.89954 A34 1.89315 0.00002 -0.00098 0.00089 -0.00009 1.89306 A35 1.91749 0.00019 -0.00048 0.00310 0.00259 1.92008 A36 1.86354 -0.00001 0.00343 0.00330 0.00674 1.87028 A37 1.94366 0.00011 -0.00098 0.00077 -0.00020 1.94346 A38 1.91733 -0.00032 0.00397 -0.00012 0.00385 1.92119 A39 1.94442 0.00112 -0.00393 -0.00157 -0.00548 1.93893 A40 1.86920 0.00016 0.00101 -0.00054 0.00047 1.86967 A41 1.89630 -0.00055 0.00149 -0.00011 0.00139 1.89769 A42 1.89061 -0.00058 -0.00145 0.00164 0.00019 1.89081 A43 1.93198 -0.00006 0.00437 -0.00010 0.00426 1.93625 A44 1.91607 0.00013 0.00056 -0.00099 -0.00044 1.91563 A45 1.94800 0.00001 -0.00018 -0.00167 -0.00186 1.94614 A46 1.89037 -0.00002 -0.00120 -0.00049 -0.00168 1.88869 A47 1.88457 -0.00010 -0.00096 0.00189 0.00092 1.88550 A48 1.89134 0.00005 -0.00277 0.00147 -0.00132 1.89002 A49 2.09943 -0.00016 0.00058 -0.00161 -0.00102 2.09841 A50 2.01838 -0.00003 -0.00067 -0.00040 -0.00107 2.01732 A51 2.16524 0.00019 0.00007 0.00199 0.00206 2.16731 A52 2.14015 -0.00010 -0.00526 -0.00430 -0.00994 2.13021 A53 2.08643 -0.00131 0.00439 0.00376 0.00779 2.09422 A54 2.05658 0.00140 0.00199 0.00054 0.00216 2.05874 D1 1.90276 0.00004 0.05084 -0.00652 0.04454 1.94729 D2 -0.25528 -0.00246 0.05640 -0.00557 0.04996 -0.20531 D3 -2.31937 -0.00034 0.04715 -0.00348 0.04432 -2.27505 D4 2.94694 0.00002 0.00426 0.00718 0.01143 2.95837 D5 -1.24419 0.00012 0.00653 0.00744 0.01396 -1.23024 D6 0.84888 -0.00008 0.00770 0.00668 0.01440 0.86328 D7 3.12253 -0.00008 -0.00127 -0.00359 -0.00486 3.11768 D8 -0.03531 -0.00006 -0.00153 -0.00497 -0.00651 -0.04182 D9 1.48813 -0.00051 -0.09256 -0.17695 -0.26949 1.21864 D10 -2.65316 -0.00048 -0.09338 -0.17689 -0.27023 -2.92339 D11 -0.61737 -0.00051 -0.08896 -0.17711 -0.26609 -0.88345 D12 -1.64702 -0.00037 -0.07939 -0.16276 -0.24216 -1.88918 D13 0.49488 -0.00034 -0.08021 -0.16270 -0.24289 0.25199 D14 2.53067 -0.00037 -0.07579 -0.16292 -0.23875 2.29192 D15 -0.01351 0.00037 0.00152 -0.00974 -0.00801 -0.02152 D16 3.12001 -0.00051 0.00273 -0.00921 -0.00667 3.11334 D17 3.12166 0.00023 -0.01160 -0.02390 -0.03532 3.08634 D18 -0.02801 -0.00065 -0.01039 -0.02337 -0.03398 -0.06198 D19 0.95884 0.00040 -0.00571 0.01588 0.01014 0.96898 D20 3.05718 0.00039 0.00001 0.00939 0.00934 3.06652 D21 -1.10716 -0.00004 -0.00045 0.01024 0.00991 -1.09725 D22 3.02200 -0.00015 -0.00515 0.02160 0.01644 3.03843 D23 -1.16286 -0.00015 0.00057 0.01512 0.01564 -1.14722 D24 0.95599 -0.00058 0.00011 0.01597 0.01620 0.97220 D25 -1.11262 0.00016 -0.00596 0.01509 0.00906 -1.10357 D26 0.98571 0.00015 -0.00025 0.00860 0.00826 0.99397 D27 3.10456 -0.00028 -0.00070 0.00945 0.00882 3.11338 D28 3.10579 0.00004 0.02604 0.00307 0.02909 3.13488 D29 0.99911 0.00011 0.02387 0.00349 0.02736 1.02647 D30 -1.05224 0.00006 0.02470 0.00423 0.02892 -1.02332 D31 1.02093 -0.00022 0.03299 0.00058 0.03359 1.05452 D32 -1.08575 -0.00015 0.03082 0.00100 0.03185 -1.05390 D33 -3.13710 -0.00021 0.03165 0.00173 0.03342 -3.10368 D34 -1.08996 -0.00004 0.02675 0.00339 0.03010 -1.05985 D35 3.08655 0.00003 0.02457 0.00381 0.02837 3.11492 D36 1.03519 -0.00003 0.02540 0.00455 0.02994 1.06513 D37 -0.91370 -0.00002 -0.01211 -0.00149 -0.01363 -0.92734 D38 -2.98161 -0.00009 -0.01530 -0.00123 -0.01657 -2.99818 D39 1.20649 0.00013 -0.01360 -0.00218 -0.01582 1.19067 D40 1.11368 0.00016 -0.01689 0.00339 -0.01348 1.10020 D41 -0.95423 0.00009 -0.02008 0.00366 -0.01641 -0.97064 D42 -3.04931 0.00031 -0.01838 0.00270 -0.01566 -3.06497 D43 -3.06766 -0.00004 -0.01112 0.00307 -0.00804 -3.07570 D44 1.14762 -0.00011 -0.01431 0.00333 -0.01097 1.13665 D45 -0.94747 0.00011 -0.01261 0.00237 -0.01022 -0.95769 D46 0.91410 -0.00009 0.00593 0.01594 0.02186 0.93595 D47 3.00016 -0.00008 0.00757 0.01463 0.02217 3.02233 D48 -1.18556 0.00007 0.00432 0.01473 0.01903 -1.16653 D49 -1.11711 -0.00044 0.00816 0.01355 0.02171 -1.09540 D50 0.96895 -0.00042 0.00980 0.01224 0.02203 0.99098 D51 3.06642 -0.00027 0.00655 0.01234 0.01889 3.08531 D52 3.06871 0.00035 0.00003 0.01142 0.01148 3.08018 D53 -1.12842 0.00037 0.00167 0.01011 0.01179 -1.11662 D54 0.96905 0.00052 -0.00158 0.01021 0.00865 0.97770 D55 0.44144 -0.00061 0.02061 0.00572 0.02643 0.46787 D56 -2.69233 0.00024 0.02013 0.00524 0.02520 -2.66713 D57 -1.69514 -0.00122 0.02376 0.00800 0.03185 -1.66328 D58 1.45427 -0.00038 0.02328 0.00752 0.03062 1.48490 D59 2.48860 -0.00133 0.02503 0.00673 0.03198 2.52057 D60 -0.64518 -0.00049 0.02455 0.00625 0.03075 -0.61443 D61 3.06750 -0.00005 0.01574 -0.00081 0.01494 3.08244 D62 0.95680 0.00003 0.01678 -0.00111 0.01569 0.97248 D63 -1.08944 -0.00005 0.01236 -0.00072 0.01167 -1.07777 D64 0.94089 -0.00010 0.02178 0.00318 0.02494 0.96583 D65 -1.16982 -0.00003 0.02282 0.00288 0.02569 -1.14413 D66 3.06713 -0.00010 0.01840 0.00327 0.02167 3.08881 D67 -1.12443 0.00006 0.02100 0.00613 0.02712 -1.09731 D68 3.04805 0.00014 0.02204 0.00584 0.02787 3.07592 D69 1.00181 0.00007 0.01762 0.00622 0.02385 1.02567 D70 3.02316 -0.00011 -0.00861 -0.01773 -0.02635 2.99680 D71 -0.13537 -0.00008 -0.00889 -0.01921 -0.02811 -0.16348 D72 -1.12829 -0.00008 -0.00769 -0.01882 -0.02650 -1.15479 D73 1.99637 -0.00006 -0.00796 -0.02030 -0.02826 1.96811 D74 0.90275 0.00003 -0.00437 -0.01265 -0.01702 0.88574 D75 -2.25578 0.00005 -0.00464 -0.01413 -0.01877 -2.27455 Item Value Threshold Converged? Maximum Force 0.002947 0.002500 NO RMS Force 0.000601 0.001667 YES Maximum Displacement 0.694176 0.010000 NO RMS Displacement 0.153274 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.135414 0.000000 3 O 7.660576 9.238788 0.000000 4 O 7.431850 9.514916 2.225402 0.000000 5 O 2.651149 5.653300 5.118736 5.019295 0.000000 6 N 3.589733 5.651692 4.926017 4.251981 2.268009 7 C 2.447902 2.414049 7.139493 7.229986 3.335159 8 C 1.410250 3.745797 6.883524 6.602492 2.406787 9 C 2.805748 1.426091 8.679253 8.717882 4.594745 10 C 4.791634 6.985684 3.762947 2.807650 2.780178 11 C 5.456987 7.186371 2.441905 2.417730 3.118156 12 C 3.791857 2.887304 6.829165 6.868396 4.082013 13 C 2.986028 2.888090 6.730666 7.262456 3.257020 14 C 6.852578 8.695530 1.359269 1.205921 4.369129 15 C 2.379057 4.988649 5.457263 5.123268 1.231797 16 H 0.978573 4.865823 7.121400 6.957592 2.013980 17 H 4.593096 0.968354 10.177964 10.430519 6.398502 18 H 7.281674 8.618935 0.972883 3.019262 4.808631 19 H 3.899857 5.399467 5.569288 4.795682 3.161123 20 H 2.043602 4.003755 7.443463 6.880384 3.226625 21 H 3.110369 2.087413 9.129443 8.919373 5.036330 22 H 2.399202 2.094712 9.065792 9.123659 4.579123 23 H 5.590985 7.553095 4.066605 2.665364 3.822100 24 H 4.805809 7.579647 3.999343 2.845600 2.668678 25 H 5.720736 6.771900 2.758336 3.064641 3.679562 26 H 4.997278 6.885577 2.674599 3.167766 2.507996 27 H 2.632231 3.308654 7.185859 7.717960 3.217582 28 H 4.044427 3.316726 7.341596 7.067768 4.557963 29 H 4.597786 2.507197 7.416794 7.662770 5.004676 30 H 4.180312 3.860064 5.784445 5.896248 3.736193 31 H 3.932470 2.511286 7.308530 8.021661 4.322213 32 H 3.463005 3.869255 5.668183 6.345460 2.808210 6 7 8 9 10 6 N 0.000000 7 C 3.311563 0.000000 8 C 2.488210 1.563613 0.000000 9 C 4.647396 1.540653 2.474678 0.000000 10 C 1.459680 4.635707 3.857222 6.047763 0.000000 11 C 2.491398 4.942578 4.546236 6.468489 1.532984 12 C 3.203113 1.539897 2.551038 2.517608 4.427634 13 C 3.941666 1.536686 2.554629 2.514515 4.983320 14 C 3.834337 6.466992 6.015748 7.992985 2.530000 15 C 1.359720 2.584714 1.541698 3.881167 2.458505 16 H 3.518220 2.995593 1.915910 3.626312 4.493713 17 H 6.487038 3.247586 4.418329 1.953117 7.854158 18 H 4.827463 6.623820 6.528324 8.150958 3.888343 19 H 1.010784 3.259076 2.621441 4.452149 2.144844 20 H 2.645719 2.170179 1.100074 2.693335 4.072802 21 H 4.718303 2.171215 2.673674 1.103949 6.171923 22 H 5.084174 2.159989 2.662203 1.097251 6.450369 23 H 2.077128 5.296465 4.554125 6.645399 1.090969 24 H 2.085649 5.173797 4.147993 6.521904 1.093050 25 H 2.734273 4.714952 4.642262 6.234406 2.178167 26 H 2.751792 4.653891 4.289929 6.172060 2.154131 27 H 4.442650 2.181886 2.755572 2.787153 5.449160 28 H 3.266292 2.194450 2.755372 2.801550 4.548735 29 H 4.246952 2.172817 3.499205 2.719154 5.385679 30 H 2.667814 2.187488 2.871310 3.481016 3.652008 31 H 4.844624 2.166359 3.500750 2.720245 5.861349 32 H 3.513119 2.190216 2.870589 3.482614 4.301687 11 12 13 14 15 11 C 0.000000 12 C 4.668198 0.000000 13 C 4.865515 2.524250 0.000000 14 C 1.524856 6.140983 6.322971 0.000000 15 C 3.134335 3.114621 3.031426 4.547121 0.000000 16 H 5.061384 4.290332 3.154814 6.367665 2.203693 17 H 8.110387 3.805898 3.692894 9.625351 5.766113 18 H 2.397036 6.364113 6.059036 1.924057 5.188620 19 H 3.169103 2.808640 4.191170 4.460235 2.052636 20 H 5.021604 2.726916 3.487930 6.444506 2.177059 21 H 6.807083 2.749800 3.472041 8.314849 4.145718 22 H 6.891308 3.465121 2.742546 8.397810 4.088065 23 H 2.172745 4.838653 5.817631 2.749487 3.325630 24 H 2.147860 5.229434 5.460206 2.778042 2.689686 25 H 1.099200 4.155928 4.647124 2.143626 3.454907 26 H 1.097299 4.678777 4.298946 2.162059 2.886693 27 H 5.388271 3.483577 1.094245 6.797240 3.287743 28 H 5.077873 1.100257 3.491510 6.501706 3.420987 29 H 5.438661 1.092908 2.806442 6.866867 4.136691 30 H 3.697003 1.095352 2.740404 5.130584 2.851561 31 H 5.603975 2.791667 1.093469 7.024694 4.066220 32 H 3.940715 2.754911 1.095880 5.344127 2.754872 16 17 18 19 20 16 H 0.000000 17 H 5.374705 0.000000 18 H 6.754055 9.553204 0.000000 19 H 4.064882 6.221464 5.486543 0.000000 20 H 2.704229 4.595714 7.188102 2.429473 0.000000 21 H 4.039157 2.393839 8.692156 4.337938 2.420469 22 H 3.204151 2.276835 8.525803 5.051673 3.019846 23 H 5.399956 8.421006 4.364603 2.313799 4.544039 24 H 4.351823 8.399606 4.219174 2.893375 4.389866 25 H 5.471975 7.726596 2.530846 3.134949 5.086264 26 H 4.480460 7.784013 2.336200 3.592971 4.974152 27 H 2.667397 3.916089 6.515936 4.825205 3.769942 28 H 4.656409 4.106602 6.996317 2.578874 2.472086 29 H 5.130190 3.417545 6.871409 3.839037 3.695404 30 H 4.460627 4.809269 5.336928 2.397579 3.174240 31 H 4.184397 3.291996 6.562870 4.976624 4.311820 32 H 3.379965 4.727983 4.972402 3.919920 3.841168 21 22 23 24 25 21 H 0.000000 22 H 1.778640 0.000000 23 H 6.628241 7.148699 0.000000 24 H 6.648640 6.764136 1.765313 0.000000 25 H 6.583214 6.799549 2.558100 3.066684 0.000000 26 H 6.656688 6.461111 3.066125 2.456558 1.767484 27 H 3.784050 2.562819 6.374076 5.730649 5.356548 28 H 2.578095 3.786666 4.761783 5.346522 4.609454 29 H 3.046545 3.737711 5.765365 6.233353 4.781799 30 H 3.774597 4.315558 4.058294 4.553521 3.090688 31 H 3.742041 3.055334 6.633552 6.429035 5.218259 32 H 4.328725 3.763862 5.178466 4.808545 3.725041 26 27 28 29 30 26 H 0.000000 27 H 4.672256 0.000000 28 H 5.261661 4.341494 0.000000 29 H 5.421227 3.816322 1.764407 0.000000 30 H 3.797282 3.743487 1.784467 1.774095 0.000000 31 H 5.070379 1.772297 3.811713 2.630407 3.106858 32 H 3.318344 1.772197 3.761881 3.142593 2.515362 31 32 31 H 0.000000 32 H 1.774475 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.212530 1.978146 0.638679 2 8 0 -4.477904 -1.405029 -0.085099 3 8 0 4.695859 -1.311882 1.005130 4 8 0 4.887322 0.185264 -0.630203 5 8 0 0.319437 1.341325 1.099326 6 7 0 0.684966 0.686072 -1.040977 7 6 0 -2.299393 -0.365190 -0.063786 8 6 0 -1.648327 1.043625 -0.254153 9 6 0 -3.815207 -0.151528 -0.237756 10 6 0 2.137724 0.685623 -0.898992 11 6 0 2.642027 -0.435443 0.016937 12 6 0 -1.789067 -1.346211 -1.135442 13 6 0 -2.014782 -0.917170 1.341817 14 6 0 4.165149 -0.466057 0.082884 15 6 0 -0.126624 1.033590 -0.006863 16 1 0 -1.497069 2.194055 1.270425 17 1 0 -5.429033 -1.231801 -0.029812 18 1 0 3.985288 -1.743379 1.510502 19 1 0 0.272062 0.394600 -1.916328 20 1 0 -1.857869 1.375911 -1.281694 21 1 0 -4.010851 0.270696 -1.238832 22 1 0 -4.156657 0.578440 0.506904 23 1 0 2.576881 0.596999 -1.893728 24 1 0 2.449600 1.645451 -0.479204 25 1 0 2.289236 -1.413818 -0.338816 26 1 0 2.225580 -0.286728 1.021188 27 1 0 -2.316786 -0.200754 2.111826 28 1 0 -1.923396 -0.938323 -2.148433 29 1 0 -2.353298 -2.280979 -1.087494 30 1 0 -0.728466 -1.575892 -0.986550 31 1 0 -2.576821 -1.842309 1.496427 32 1 0 -0.949624 -1.134695 1.479922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573068 0.2382978 0.2261093 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.8591574917 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.066233217 A.U. after 13 cycles Convg = 0.4697D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004545600 RMS 0.001044853 Step number 18 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.36D+00 RLast= 6.56D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00189 0.00231 0.00234 0.00265 0.00322 Eigenvalues --- 0.00499 0.00664 0.01309 0.01409 0.01843 Eigenvalues --- 0.02040 0.02211 0.02477 0.03016 0.04004 Eigenvalues --- 0.04360 0.04451 0.04715 0.05015 0.05176 Eigenvalues --- 0.05268 0.05407 0.05465 0.05515 0.05558 Eigenvalues --- 0.05580 0.05684 0.05866 0.06081 0.06540 Eigenvalues --- 0.08674 0.09499 0.09694 0.11314 0.12813 Eigenvalues --- 0.13048 0.13681 0.14661 0.15122 0.15863 Eigenvalues --- 0.15979 0.15999 0.16008 0.16015 0.16035 Eigenvalues --- 0.16064 0.16293 0.16427 0.17327 0.18765 Eigenvalues --- 0.21700 0.22216 0.22322 0.23079 0.23430 Eigenvalues --- 0.24748 0.25548 0.26169 0.26369 0.26535 Eigenvalues --- 0.26899 0.27539 0.28040 0.33730 0.34185 Eigenvalues --- 0.34352 0.34407 0.34447 0.34505 0.34525 Eigenvalues --- 0.34587 0.34610 0.34618 0.34653 0.34659 Eigenvalues --- 0.34771 0.36427 0.37424 0.39462 0.41444 Eigenvalues --- 0.42525 0.46227 0.51436 0.51733 0.62260 Eigenvalues --- 0.64215 0.73434 0.80233 0.94039 0.98405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.23285 0.76715 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.08709112 RMS(Int)= 0.00247165 Iteration 2 RMS(Cart)= 0.00388814 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00001601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001601 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66499 0.00306 -0.00034 0.00307 0.00273 2.66771 R2 1.84923 -0.00063 0.00226 -0.00313 -0.00087 1.84837 R3 2.69492 0.00013 0.00035 0.00002 0.00037 2.69529 R4 1.82992 -0.00011 -0.00023 -0.00008 -0.00031 1.82962 R5 2.56865 0.00025 -0.00545 0.00211 -0.00334 2.56531 R6 1.83848 -0.00100 -0.00046 0.00037 -0.00010 1.83839 R7 2.27886 -0.00005 -0.00010 0.00005 -0.00004 2.27882 R8 2.32776 0.00146 0.00027 0.00034 0.00062 2.32837 R9 2.75840 0.00130 -0.00120 0.00113 -0.00007 2.75832 R10 2.56950 -0.00291 -0.00346 -0.00027 -0.00373 2.56577 R11 1.91010 -0.00114 0.00045 -0.00039 0.00006 1.91017 R12 2.95480 0.00327 0.00298 0.00514 0.00812 2.96292 R13 2.91141 0.00087 0.00291 -0.00015 0.00276 2.91418 R14 2.90998 0.00029 -0.00029 0.00057 0.00028 2.91026 R15 2.90392 0.00087 0.00052 0.00192 0.00245 2.90636 R16 2.91339 -0.00120 0.00063 0.00070 0.00133 2.91472 R17 2.07884 0.00081 0.00102 -0.00056 0.00046 2.07930 R18 2.08616 0.00009 -0.00004 0.00005 0.00001 2.08617 R19 2.07350 -0.00067 -0.00123 -0.00010 -0.00133 2.07217 R20 2.89692 0.00051 0.00049 0.00047 0.00097 2.89789 R21 2.06163 0.00030 0.00161 -0.00029 0.00131 2.06295 R22 2.06556 0.00036 -0.00175 0.00044 -0.00130 2.06426 R23 2.88156 -0.00135 0.00056 -0.00002 0.00054 2.88210 R24 2.07719 0.00012 0.00064 -0.00012 0.00052 2.07771 R25 2.07360 -0.00078 0.00089 -0.00057 0.00033 2.07392 R26 2.07918 -0.00038 0.00033 -0.00102 -0.00069 2.07849 R27 2.06530 0.00010 -0.00012 0.00006 -0.00006 2.06524 R28 2.06992 -0.00052 -0.00057 -0.00017 -0.00074 2.06917 R29 2.06782 0.00007 0.00040 0.00026 0.00066 2.06848 R30 2.06636 -0.00012 -0.00025 0.00032 0.00007 2.06643 R31 2.07091 -0.00034 -0.00005 -0.00047 -0.00053 2.07038 A1 1.83633 0.00009 -0.00459 0.00103 -0.00357 1.83276 A2 1.88105 -0.00016 -0.00010 -0.00110 -0.00120 1.87985 A3 1.92119 0.00011 0.00272 -0.00127 0.00145 1.92264 A4 2.11782 0.00373 0.01144 0.00077 0.01222 2.13005 A5 2.08370 -0.00171 -0.00433 -0.00001 -0.00433 2.07937 A6 2.08117 -0.00200 -0.00675 -0.00073 -0.00747 2.07370 A7 1.84520 0.00049 0.00055 0.00271 0.00327 1.84847 A8 1.92973 0.00111 0.00567 0.00064 0.00631 1.93604 A9 1.93680 -0.00068 -0.00061 0.00159 0.00097 1.93777 A10 1.91328 -0.00173 -0.00682 -0.00489 -0.01171 1.90156 A11 1.91275 0.00043 -0.00069 -0.00154 -0.00224 1.91050 A12 1.92447 0.00035 0.00165 0.00138 0.00301 1.92748 A13 1.93199 -0.00026 0.00338 0.00696 0.01030 1.94229 A14 1.87302 -0.00240 -0.00318 0.00184 -0.00146 1.87156 A15 1.89124 0.00119 -0.00134 -0.00566 -0.00701 1.88423 A16 1.96665 0.00455 0.00336 0.00640 0.00972 1.97637 A17 1.88238 -0.00101 -0.00080 -0.00197 -0.00272 1.87965 A18 1.91750 -0.00215 -0.00160 -0.00815 -0.00975 1.90775 A19 1.89992 -0.00006 -0.00048 0.00030 -0.00018 1.89975 A20 1.92932 -0.00018 -0.00025 0.00021 -0.00005 1.92928 A21 1.94712 -0.00016 -0.00093 -0.00031 -0.00124 1.94588 A22 1.90689 -0.00009 -0.00120 0.00098 -0.00022 1.90667 A23 1.89842 0.00049 0.00256 -0.00073 0.00182 1.90025 A24 1.88160 0.00001 0.00035 -0.00044 -0.00009 1.88151 A25 1.96682 0.00145 -0.00099 0.00360 0.00261 1.96943 A26 1.88806 0.00003 0.00866 -0.00317 0.00548 1.89354 A27 1.89765 -0.00070 -0.01179 0.00168 -0.01013 1.88752 A28 1.93152 -0.00140 -0.00388 -0.00173 -0.00560 1.92591 A29 1.89530 0.00069 0.00897 -0.00038 0.00862 1.90392 A30 1.88247 -0.00014 -0.00124 -0.00007 -0.00132 1.88115 A31 1.94885 -0.00103 0.00141 -0.00207 -0.00065 1.94820 A32 1.93046 0.00017 -0.00067 0.00071 0.00004 1.93049 A33 1.89954 0.00049 0.00600 0.00043 0.00642 1.90596 A34 1.89306 0.00024 0.00007 -0.00038 -0.00031 1.89275 A35 1.92008 0.00037 -0.00199 0.00076 -0.00122 1.91886 A36 1.87028 -0.00020 -0.00517 0.00067 -0.00451 1.86577 A37 1.94346 0.00021 0.00015 0.00149 0.00164 1.94510 A38 1.92119 -0.00085 -0.00296 -0.00130 -0.00425 1.91693 A39 1.93893 0.00194 0.00421 0.00417 0.00837 1.94730 A40 1.86967 0.00024 -0.00036 0.00121 0.00085 1.87052 A41 1.89769 -0.00090 -0.00106 -0.00228 -0.00336 1.89433 A42 1.89081 -0.00073 -0.00015 -0.00355 -0.00369 1.88712 A43 1.93625 -0.00071 -0.00327 0.00129 -0.00199 1.93426 A44 1.91563 0.00008 0.00034 0.00055 0.00088 1.91651 A45 1.94614 0.00036 0.00143 -0.00027 0.00116 1.94730 A46 1.88869 0.00028 0.00129 -0.00113 0.00016 1.88885 A47 1.88550 -0.00008 -0.00071 -0.00138 -0.00209 1.88341 A48 1.89002 0.00008 0.00101 0.00088 0.00189 1.89191 A49 2.09841 -0.00017 0.00079 -0.00008 0.00071 2.09912 A50 2.01732 -0.00020 0.00082 -0.00061 0.00020 2.01752 A51 2.16731 0.00037 -0.00158 0.00070 -0.00089 2.16642 A52 2.13021 0.00238 0.00762 0.00023 0.00783 2.13804 A53 2.09422 -0.00311 -0.00597 -0.00257 -0.00856 2.08565 A54 2.05874 0.00072 -0.00166 0.00227 0.00059 2.05933 D1 1.94729 -0.00004 -0.03417 -0.05346 -0.08762 1.85968 D2 -0.20531 -0.00392 -0.03833 -0.06692 -0.10524 -0.31055 D3 -2.27505 -0.00070 -0.03400 -0.05525 -0.08927 -2.36432 D4 2.95837 0.00028 -0.00877 -0.00237 -0.01114 2.94723 D5 -1.23024 0.00002 -0.01071 -0.00084 -0.01155 -1.24179 D6 0.86328 -0.00020 -0.01105 -0.00146 -0.01251 0.85077 D7 3.11768 -0.00019 0.00373 -0.00183 0.00190 3.11957 D8 -0.04182 -0.00007 0.00499 -0.00170 0.00329 -0.03852 D9 1.21864 0.00117 0.20674 -0.04579 0.16094 1.37957 D10 -2.92339 0.00037 0.20731 -0.04786 0.15944 -2.76395 D11 -0.88345 -0.00015 0.20413 -0.04877 0.15538 -0.72807 D12 -1.88918 0.00069 0.18577 -0.04668 0.13908 -1.75009 D13 0.25199 -0.00011 0.18634 -0.04874 0.13759 0.38957 D14 2.29192 -0.00063 0.18316 -0.04965 0.13353 2.42545 D15 -0.02152 0.00115 0.00614 0.00029 0.00647 -0.01505 D16 3.11334 -0.00052 0.00512 -0.01115 -0.00606 3.10728 D17 3.08634 0.00163 0.02709 0.00119 0.02831 3.11466 D18 -0.06198 -0.00004 0.02607 -0.01025 0.01578 -0.04620 D19 0.96898 0.00084 -0.00778 -0.00262 -0.01043 0.95856 D20 3.06652 0.00067 -0.00717 0.00899 0.00185 3.06837 D21 -1.09725 0.00015 -0.00760 0.00146 -0.00614 -1.10339 D22 3.03843 -0.00035 -0.01261 -0.00653 -0.01916 3.01927 D23 -1.14722 -0.00052 -0.01200 0.00508 -0.00689 -1.15411 D24 0.97220 -0.00104 -0.01243 -0.00245 -0.01487 0.95732 D25 -1.10357 0.00039 -0.00695 -0.00322 -0.01020 -1.11377 D26 0.99397 0.00022 -0.00634 0.00838 0.00207 0.99604 D27 3.11338 -0.00029 -0.00677 0.00086 -0.00591 3.10747 D28 3.13488 -0.00000 -0.02232 0.00162 -0.02070 3.11419 D29 1.02647 0.00031 -0.02099 0.00059 -0.02040 1.00607 D30 -1.02332 0.00007 -0.02219 0.00098 -0.02121 -1.04453 D31 1.05452 -0.00069 -0.02577 0.00188 -0.02387 1.03065 D32 -1.05390 -0.00038 -0.02444 0.00085 -0.02357 -1.07747 D33 -3.10368 -0.00061 -0.02564 0.00124 -0.02438 -3.12807 D34 -1.05985 -0.00030 -0.02310 0.00424 -0.01886 -1.07872 D35 3.11492 0.00001 -0.02176 0.00321 -0.01856 3.09635 D36 1.06513 -0.00023 -0.02296 0.00360 -0.01937 1.04575 D37 -0.92734 -0.00006 0.01046 0.00137 0.01183 -0.91551 D38 -2.99818 0.00005 0.01271 -0.00023 0.01249 -2.98569 D39 1.19067 0.00028 0.01213 0.00238 0.01452 1.20519 D40 1.10020 0.00015 0.01034 0.00214 0.01248 1.11268 D41 -0.97064 0.00027 0.01259 0.00054 0.01313 -0.95751 D42 -3.06497 0.00049 0.01201 0.00315 0.01517 -3.04981 D43 -3.07570 -0.00020 0.00617 -0.00203 0.00412 -3.07157 D44 1.13665 -0.00008 0.00842 -0.00363 0.00478 1.14142 D45 -0.95769 0.00014 0.00784 -0.00103 0.00681 -0.95088 D46 0.93595 -0.00039 -0.01677 0.01846 0.00169 0.93764 D47 3.02233 -0.00043 -0.01701 0.01822 0.00121 3.02354 D48 -1.16653 -0.00005 -0.01460 0.01951 0.00491 -1.16162 D49 -1.09540 -0.00085 -0.01666 0.01514 -0.00152 -1.09692 D50 0.99098 -0.00089 -0.01690 0.01490 -0.00200 0.98898 D51 3.08531 -0.00051 -0.01449 0.01620 0.00170 3.08701 D52 3.08018 0.00079 -0.00881 0.02132 0.01253 3.09271 D53 -1.11662 0.00075 -0.00905 0.02108 0.01204 -1.10458 D54 0.97770 0.00113 -0.00664 0.02238 0.01575 0.99345 D55 0.46787 -0.00102 -0.02028 -0.00052 -0.02079 0.44709 D56 -2.66713 0.00059 -0.01933 0.01066 -0.00871 -2.67584 D57 -1.66328 -0.00190 -0.02444 -0.01455 -0.03897 -1.70226 D58 1.48490 -0.00029 -0.02349 -0.00337 -0.02689 1.45800 D59 2.52057 -0.00214 -0.02453 -0.01063 -0.03512 2.48545 D60 -0.61443 -0.00053 -0.02359 0.00055 -0.02304 -0.63747 D61 3.08244 -0.00036 -0.01146 -0.00594 -0.01740 3.06503 D62 0.97248 -0.00009 -0.01203 -0.00456 -0.01660 0.95589 D63 -1.07777 -0.00024 -0.00895 -0.00604 -0.01500 -1.09277 D64 0.96583 -0.00041 -0.01913 -0.00312 -0.02225 0.94358 D65 -1.14413 -0.00013 -0.01971 -0.00173 -0.02144 -1.16557 D66 3.08881 -0.00028 -0.01663 -0.00321 -0.01985 3.06896 D67 -1.09731 0.00016 -0.02080 -0.00179 -0.02258 -1.11989 D68 3.07592 0.00043 -0.02138 -0.00040 -0.02177 3.05415 D69 1.02567 0.00029 -0.01830 -0.00189 -0.02018 1.00549 D70 2.99680 0.00009 0.02022 -0.00871 0.01151 3.00831 D71 -0.16348 0.00020 0.02156 -0.00858 0.01299 -0.15050 D72 -1.15479 -0.00020 0.02033 -0.00940 0.01093 -1.14386 D73 1.96811 -0.00009 0.02168 -0.00927 0.01241 1.98052 D74 0.88574 -0.00010 0.01305 -0.00839 0.00466 0.89040 D75 -2.27455 0.00002 0.01440 -0.00826 0.00614 -2.26841 Item Value Threshold Converged? Maximum Force 0.004546 0.002500 NO RMS Force 0.001045 0.001667 YES Maximum Displacement 0.369469 0.010000 NO RMS Displacement 0.087745 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.159537 0.000000 3 O 7.815664 9.284834 0.000000 4 O 7.469176 9.539933 2.224271 0.000000 5 O 2.636577 5.685831 5.342548 5.094920 0.000000 6 N 3.590671 5.645699 4.927831 4.248885 2.271422 7 C 2.461340 2.415265 7.203655 7.260817 3.360214 8 C 1.411693 3.752679 6.968238 6.622895 2.401812 9 C 2.820088 1.426286 8.745327 8.744518 4.611690 10 C 4.799071 6.989088 3.762389 2.805329 2.801265 11 C 5.566027 7.215461 2.440849 2.417410 3.302166 12 C 3.804556 2.861221 6.820766 6.894376 4.126099 13 C 3.008812 2.898654 6.858308 7.326933 3.302646 14 C 6.949974 8.729173 1.357502 1.205898 4.525870 15 C 2.379494 5.002468 5.562745 5.153453 1.232123 16 H 0.978114 4.839460 7.316316 7.033582 2.000520 17 H 4.614413 0.968191 10.231163 10.455744 6.423939 18 H 7.481639 8.671338 0.972832 3.018842 5.087625 19 H 3.893248 5.374883 5.507387 4.771721 3.160561 20 H 2.039960 4.004755 7.476421 6.870721 3.210572 21 H 3.100346 2.087550 9.163241 8.925773 5.034568 22 H 2.430070 2.093473 9.179936 9.168739 4.596874 23 H 5.560918 7.584999 4.050553 2.645961 3.814438 24 H 4.769058 7.540699 4.017452 2.862200 2.584089 25 H 5.845236 6.826866 2.752878 3.068248 3.898402 26 H 5.171833 6.905029 2.674669 3.165396 2.771732 27 H 2.656515 3.324612 7.368394 7.794552 3.254852 28 H 4.049482 3.291884 7.290266 7.064652 4.584734 29 H 4.605952 2.462411 7.409884 7.704169 5.055178 30 H 4.209963 3.834490 5.765336 5.937320 3.808694 31 H 3.955682 2.523105 7.417308 8.086797 4.370824 32 H 3.481491 3.877795 5.806215 6.421434 2.864744 6 7 8 9 10 6 N 0.000000 7 C 3.309754 0.000000 8 C 2.487617 1.567912 0.000000 9 C 4.649842 1.542116 2.482347 0.000000 10 C 1.459643 4.643920 3.861501 6.056842 0.000000 11 C 2.493961 4.989668 4.610699 6.514959 1.533495 12 C 3.214460 1.540045 2.560277 2.508479 4.447550 13 C 3.940074 1.537981 2.560105 2.514775 4.999118 14 C 3.835332 6.514011 6.070509 8.038748 2.530097 15 C 1.357749 2.597239 1.542401 3.893115 2.465150 16 H 3.542140 2.967295 1.914360 3.598846 4.530553 17 H 6.484005 3.247424 4.425649 1.952360 7.858962 18 H 4.832875 6.700258 6.638597 8.232091 3.890033 19 H 1.010817 3.243401 2.613116 4.442320 2.142239 20 H 2.642684 2.172066 1.100318 2.702484 4.066993 21 H 4.719354 2.172339 2.670875 1.103952 6.174905 22 H 5.097803 2.162104 2.681757 1.096547 6.470779 23 H 2.081603 5.327443 4.544009 6.665860 1.091664 24 H 2.077739 5.133695 4.117565 6.493145 1.092361 25 H 2.730739 4.793650 4.718012 6.299577 2.178853 26 H 2.767271 4.697040 4.391747 6.228712 2.159445 27 H 4.442658 2.181861 2.759571 2.785946 5.467320 28 H 3.275305 2.195484 2.761631 2.796959 4.558899 29 H 4.261427 2.169825 3.504476 2.697075 5.413286 30 H 2.695155 2.193327 2.894585 3.477425 3.689305 31 H 4.842158 2.168171 3.506711 2.719633 5.876400 32 H 3.510875 2.191980 2.874063 3.483658 4.320371 11 12 13 14 15 11 C 0.000000 12 C 4.668549 0.000000 13 C 4.953780 2.528074 0.000000 14 C 1.525141 6.149850 6.415086 0.000000 15 C 3.225762 3.140311 3.049742 4.620094 0.000000 16 H 5.203719 4.279163 3.109555 6.503442 2.216982 17 H 8.144143 3.783679 3.695015 9.662645 5.778619 18 H 2.397042 6.340088 6.209816 1.923400 5.322961 19 H 3.116003 2.802103 4.175310 4.415718 2.046507 20 H 5.046239 2.728794 3.491522 6.459358 2.170690 21 H 6.831957 2.749460 3.472409 8.336085 4.147339 22 H 6.971516 3.459223 2.734216 8.476028 4.108130 23 H 2.169673 4.910184 5.868439 2.735055 3.315637 24 H 2.154152 5.216762 5.396990 2.795716 2.640080 25 H 1.099476 4.170624 4.805549 2.143851 3.565611 26 H 1.097472 4.644716 4.363798 2.161549 3.017656 27 H 5.509821 3.486278 1.094594 6.921020 3.303342 28 H 5.046676 1.099892 3.495002 6.475535 3.437455 29 H 5.442575 1.092878 2.809303 6.883614 4.163677 30 H 3.694251 1.094959 2.749062 5.141900 2.898420 31 H 5.675007 2.791147 1.093506 7.106200 4.084902 32 H 4.039439 2.767443 1.095600 5.447115 2.773992 16 17 18 19 20 16 H 0.000000 17 H 5.345314 0.000000 18 H 6.992178 9.615749 0.000000 19 H 4.081997 6.202817 5.414757 0.000000 20 H 2.723052 4.601951 7.239846 2.421043 0.000000 21 H 4.011575 2.397344 8.737895 4.331877 2.420740 22 H 3.182861 2.270587 8.666167 5.055010 3.047116 23 H 5.401898 8.448699 4.353187 2.332686 4.511677 24 H 4.339930 8.363849 4.236908 2.914309 4.382104 25 H 5.627506 7.782988 2.521827 3.046344 5.096654 26 H 4.687247 7.814912 2.339569 3.551721 5.044513 27 H 2.611903 3.921804 6.739323 4.812371 3.773911 28 H 4.654274 4.088403 6.928040 2.574912 2.471936 29 H 5.105469 3.375851 6.840676 3.836165 3.693505 30 H 4.472053 4.786276 5.289577 2.400673 3.187161 31 H 4.136605 3.292558 6.684637 4.958735 4.315762 32 H 3.339262 4.729436 5.133599 3.904858 3.842670 21 22 23 24 25 21 H 0.000000 22 H 1.778017 0.000000 23 H 6.634068 7.167209 0.000000 24 H 6.631128 6.741673 1.764470 0.000000 25 H 6.609072 6.901124 2.562528 3.070708 0.000000 26 H 6.701507 6.566095 3.067434 2.462443 1.764901 27 H 3.777728 2.552431 6.408847 5.664322 5.544917 28 H 2.582073 3.788683 4.811940 5.349878 4.561171 29 H 3.037975 3.712993 5.858171 6.221289 4.809520 30 H 3.777981 4.318430 4.164236 4.553994 3.106908 31 H 3.746032 3.040011 6.697664 6.365107 5.364598 32 H 4.330742 3.757776 5.244497 4.735062 3.918529 26 27 28 29 30 26 H 0.000000 27 H 4.799002 0.000000 28 H 5.217193 4.343539 0.000000 29 H 5.373334 3.814804 1.764642 0.000000 30 H 3.735401 3.756137 1.781701 1.771386 0.000000 31 H 5.097137 1.772713 3.813210 2.629186 3.103768 32 H 3.369153 1.770908 3.771191 3.159804 2.535185 31 32 31 H 0.000000 32 H 1.775490 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.269098 2.022168 0.496416 2 8 0 -4.464191 -1.462687 -0.085901 3 8 0 4.763777 -1.358812 0.934861 4 8 0 4.906335 0.254936 -0.589236 5 8 0 0.251141 1.498031 1.066690 6 7 0 0.694523 0.644916 -0.991213 7 6 0 -2.305927 -0.379449 -0.041242 8 6 0 -1.665109 1.027441 -0.302702 9 6 0 -3.820408 -0.203750 -0.272753 10 6 0 2.144770 0.685333 -0.830880 11 6 0 2.682508 -0.474201 0.016426 12 6 0 -1.765670 -1.423461 -1.036178 13 6 0 -2.058514 -0.838211 1.405723 14 6 0 4.206429 -0.466549 0.076932 15 6 0 -0.150093 1.068795 -0.016312 16 1 0 -1.606704 2.230439 1.185303 17 1 0 -5.418901 -1.304034 -0.058496 18 1 0 4.068717 -1.847587 1.408562 19 1 0 0.304183 0.281130 -1.849726 20 1 0 -1.843116 1.285244 -1.357477 21 1 0 -3.990900 0.170170 -1.297363 22 1 0 -4.201153 0.549903 0.426859 23 1 0 2.603056 0.675870 -1.821645 24 1 0 2.407760 1.630583 -0.350681 25 1 0 2.355568 -1.439340 -0.396449 26 1 0 2.267292 -0.403621 1.029865 27 1 0 -2.395411 -0.078299 2.117883 28 1 0 -1.869926 -1.079865 -2.075811 29 1 0 -2.334625 -2.352058 -0.944641 30 1 0 -0.711011 -1.650298 -0.848626 31 1 0 -2.612552 -1.760320 1.601968 32 1 0 -0.995560 -1.027102 1.592238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363130 0.2364960 0.2217611 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1069.9835630365 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.066875937 A.U. after 13 cycles Convg = 0.5961D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001950707 RMS 0.000445057 Step number 19 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.37D-01 RLast= 4.20D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00161 0.00224 0.00234 0.00258 0.00314 Eigenvalues --- 0.00515 0.00681 0.01162 0.01366 0.01473 Eigenvalues --- 0.02037 0.02225 0.02398 0.02706 0.04001 Eigenvalues --- 0.04351 0.04448 0.04728 0.05060 0.05180 Eigenvalues --- 0.05263 0.05384 0.05443 0.05491 0.05552 Eigenvalues --- 0.05573 0.05764 0.05954 0.06166 0.06270 Eigenvalues --- 0.08649 0.09526 0.09736 0.11293 0.12825 Eigenvalues --- 0.13081 0.13704 0.14508 0.15212 0.15874 Eigenvalues --- 0.15886 0.15992 0.16005 0.16012 0.16032 Eigenvalues --- 0.16060 0.16208 0.16422 0.17393 0.19005 Eigenvalues --- 0.21551 0.22158 0.22270 0.23153 0.23458 Eigenvalues --- 0.24752 0.25750 0.26037 0.26389 0.26621 Eigenvalues --- 0.27023 0.27551 0.28239 0.32714 0.34165 Eigenvalues --- 0.34220 0.34399 0.34450 0.34504 0.34527 Eigenvalues --- 0.34586 0.34609 0.34623 0.34652 0.34716 Eigenvalues --- 0.34760 0.35776 0.36817 0.37886 0.41440 Eigenvalues --- 0.42286 0.46318 0.51437 0.52460 0.62150 Eigenvalues --- 0.64771 0.72883 0.78727 0.94043 0.98444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.04805 0.11389 -1.16194 Cosine: 0.942 > 0.500 Length: 0.951 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.12625706 RMS(Int)= 0.00669033 Iteration 2 RMS(Cart)= 0.01036914 RMS(Int)= 0.00003537 Iteration 3 RMS(Cart)= 0.00006473 RMS(Int)= 0.00001591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66771 0.00049 0.00337 -0.00119 0.00218 2.66989 R2 1.84837 0.00053 -0.00434 0.00157 -0.00277 1.84560 R3 2.69529 0.00014 -0.00014 0.00040 0.00026 2.69555 R4 1.82962 0.00003 0.00002 0.00010 0.00012 1.82974 R5 2.56531 0.00153 0.00476 0.00113 0.00589 2.57119 R6 1.83839 -0.00097 0.00060 -0.00133 -0.00073 1.83766 R7 2.27882 -0.00027 0.00010 0.00014 0.00024 2.27905 R8 2.32837 0.00049 0.00024 0.00150 0.00173 2.33011 R9 2.75832 -0.00037 0.00174 -0.00014 0.00160 2.75993 R10 2.56577 -0.00180 0.00134 -0.00383 -0.00250 2.56327 R11 1.91017 -0.00093 -0.00062 -0.00153 -0.00216 1.90801 R12 2.96292 -0.00019 0.00400 -0.00550 -0.00150 2.96142 R13 2.91418 0.00043 -0.00151 0.00192 0.00041 2.91458 R14 2.91026 0.00001 0.00073 -0.00038 0.00035 2.91061 R15 2.90636 0.00004 0.00177 -0.00057 0.00121 2.90757 R16 2.91472 -0.00120 0.00043 -0.00324 -0.00281 2.91191 R17 2.07930 0.00046 -0.00106 0.00063 -0.00043 2.07887 R18 2.08617 0.00000 0.00007 -0.00018 -0.00011 2.08606 R19 2.07217 -0.00020 0.00047 -0.00028 0.00019 2.07236 R20 2.89789 -0.00000 0.00027 -0.00035 -0.00008 2.89780 R21 2.06295 0.00005 -0.00106 0.00007 -0.00098 2.06196 R22 2.06426 0.00017 0.00128 0.00120 0.00248 2.06674 R23 2.88210 -0.00090 -0.00029 -0.00295 -0.00324 2.87886 R24 2.07771 -0.00004 -0.00042 -0.00011 -0.00053 2.07718 R25 2.07392 -0.00015 -0.00101 -0.00108 -0.00209 2.07183 R26 2.07849 -0.00019 -0.00122 -0.00036 -0.00158 2.07692 R27 2.06524 0.00005 0.00012 0.00002 0.00014 2.06538 R28 2.06917 0.00002 0.00009 0.00055 0.00064 2.06981 R29 2.06848 0.00003 0.00009 0.00059 0.00068 2.06916 R30 2.06643 -0.00015 0.00045 -0.00062 -0.00017 2.06625 R31 2.07038 0.00004 -0.00047 0.00044 -0.00004 2.07035 A1 1.83276 -0.00106 0.00322 -0.01170 -0.00848 1.82428 A2 1.87985 0.00000 -0.00111 -0.00005 -0.00115 1.87869 A3 1.92264 0.00025 -0.00259 0.00285 0.00025 1.92290 A4 2.13005 -0.00026 -0.00452 0.00133 -0.00319 2.12686 A5 2.07937 0.00009 0.00202 -0.00116 0.00086 2.08023 A6 2.07370 0.00016 0.00240 -0.00013 0.00227 2.07597 A7 1.84847 0.00011 0.00260 0.00144 0.00404 1.85250 A8 1.93604 0.00051 -0.00197 0.00317 0.00120 1.93724 A9 1.93777 -0.00044 0.00195 -0.00594 -0.00399 1.93378 A10 1.90156 -0.00052 -0.00195 -0.00053 -0.00247 1.89909 A11 1.91050 0.00038 -0.00130 0.00293 0.00163 1.91213 A12 1.92748 -0.00003 0.00065 -0.00087 -0.00022 1.92726 A13 1.94229 0.00009 0.00567 0.00241 0.00807 1.95036 A14 1.87156 -0.00179 0.00329 -0.01422 -0.01103 1.86053 A15 1.88423 0.00073 -0.00532 0.00092 -0.00445 1.87978 A16 1.97637 0.00195 0.00510 0.00360 0.00868 1.98505 A17 1.87965 -0.00048 -0.00164 0.00358 0.00196 1.88162 A18 1.90775 -0.00053 -0.00779 0.00378 -0.00406 1.90369 A19 1.89975 0.00005 0.00055 0.00046 0.00100 1.90075 A20 1.92928 -0.00013 0.00034 -0.00115 -0.00082 1.92846 A21 1.94588 -0.00010 0.00011 -0.00114 -0.00103 1.94484 A22 1.90667 -0.00003 0.00159 -0.00046 0.00113 1.90781 A23 1.90025 0.00024 -0.00196 0.00273 0.00076 1.90101 A24 1.88151 -0.00002 -0.00063 -0.00037 -0.00100 1.88051 A25 1.96943 -0.00029 0.00424 0.00023 0.00445 1.97388 A26 1.89354 0.00023 -0.00737 0.00029 -0.00706 1.88648 A27 1.88752 0.00020 0.00724 0.00498 0.01222 1.89973 A28 1.92591 -0.00002 0.00000 -0.00328 -0.00328 1.92263 A29 1.90392 0.00006 -0.00456 0.00094 -0.00370 1.90021 A30 1.88115 -0.00017 0.00049 -0.00318 -0.00268 1.87847 A31 1.94820 -0.00028 -0.00282 -0.00250 -0.00532 1.94288 A32 1.93049 0.00003 0.00106 -0.00177 -0.00072 1.92977 A33 1.90596 -0.00005 -0.00235 0.00002 -0.00232 1.90364 A34 1.89275 0.00008 -0.00043 0.00001 -0.00043 1.89233 A35 1.91886 0.00022 0.00173 0.00293 0.00465 1.92351 A36 1.86577 0.00002 0.00311 0.00152 0.00463 1.87040 A37 1.94510 -0.00011 0.00149 -0.00109 0.00039 1.94549 A38 1.91693 -0.00029 0.00002 -0.00216 -0.00214 1.91479 A39 1.94730 0.00072 0.00240 0.00481 0.00721 1.95451 A40 1.87052 0.00017 0.00144 0.00076 0.00220 1.87271 A41 1.89433 -0.00025 -0.00191 -0.00090 -0.00281 1.89152 A42 1.88712 -0.00027 -0.00364 -0.00159 -0.00522 1.88190 A43 1.93426 -0.00037 0.00287 -0.00349 -0.00062 1.93365 A44 1.91651 0.00018 0.00042 0.00250 0.00291 1.91942 A45 1.94730 0.00007 -0.00094 0.00076 -0.00019 1.94711 A46 1.88885 0.00007 -0.00178 -0.00070 -0.00249 1.88637 A47 1.88341 0.00003 -0.00112 -0.00109 -0.00220 1.88120 A48 1.89191 0.00003 0.00045 0.00204 0.00248 1.89439 A49 2.09912 -0.00028 -0.00045 -0.00110 -0.00155 2.09757 A50 2.01752 0.00013 -0.00103 0.00056 -0.00046 2.01706 A51 2.16642 0.00015 0.00147 0.00053 0.00200 2.16841 A52 2.13804 -0.00009 -0.00334 0.00043 -0.00293 2.13511 A53 2.08565 -0.00095 0.00007 -0.00436 -0.00431 2.08134 A54 2.05933 0.00103 0.00313 0.00409 0.00720 2.06653 D1 1.85968 -0.00004 -0.04008 -0.03863 -0.07871 1.78096 D2 -0.31055 -0.00132 -0.05224 -0.03495 -0.08716 -0.39771 D3 -2.36432 -0.00013 -0.04206 -0.03234 -0.07443 -2.43875 D4 2.94723 0.00016 0.00161 0.00193 0.00353 2.95076 D5 -1.24179 0.00007 0.00411 0.00095 0.00506 -1.23673 D6 0.85077 -0.00012 0.00362 -0.00105 0.00258 0.85334 D7 3.11957 -0.00009 -0.00366 -0.00398 -0.00763 3.11194 D8 -0.03852 -0.00009 -0.00411 -0.00432 -0.00842 -0.04694 D9 1.37957 -0.00032 -0.14447 -0.04286 -0.18730 1.19227 D10 -2.76395 -0.00037 -0.14689 -0.04667 -0.19355 -2.95750 D11 -0.72807 -0.00035 -0.14633 -0.04760 -0.19398 -0.92205 D12 -1.75009 -0.00027 -0.13561 -0.04650 -0.18208 -1.93217 D13 0.38957 -0.00032 -0.13803 -0.05031 -0.18833 0.20124 D14 2.42545 -0.00029 -0.13747 -0.05123 -0.18875 2.23669 D15 -0.01505 0.00020 -0.00253 -0.00349 -0.00603 -0.02107 D16 3.10728 -0.00018 -0.01410 0.00562 -0.00847 3.09880 D17 3.11466 0.00014 -0.01136 0.00012 -0.01125 3.10341 D18 -0.04620 -0.00023 -0.02294 0.00924 -0.01369 -0.05990 D19 0.95856 0.00071 0.00085 0.01071 0.01154 0.97009 D20 3.06837 -0.00016 0.01279 -0.00346 0.00935 3.07771 D21 -1.10339 0.00006 0.00508 0.00603 0.01111 -1.09228 D22 3.01927 0.00042 -0.00098 0.01259 0.01159 3.03086 D23 -1.15411 -0.00045 0.01095 -0.00157 0.00940 -1.14471 D24 0.95732 -0.00023 0.00324 0.00792 0.01116 0.96849 D25 -1.11377 0.00043 -0.00017 0.00953 0.00934 -1.10443 D26 0.99604 -0.00044 0.01177 -0.00464 0.00715 1.00319 D27 3.10747 -0.00022 0.00406 0.00485 0.00891 3.11638 D28 3.11419 0.00009 0.01211 -0.00276 0.00935 3.12353 D29 1.00607 0.00024 0.01041 -0.00136 0.00905 1.01512 D30 -1.04453 0.00015 0.01138 -0.00221 0.00917 -1.03536 D31 1.03065 -0.00030 0.01401 -0.00702 0.00699 1.03764 D32 -1.07747 -0.00015 0.01231 -0.00562 0.00669 -1.07078 D33 -3.12807 -0.00024 0.01328 -0.00647 0.00681 -3.12126 D34 -1.07872 -0.00017 0.01521 -0.00743 0.00778 -1.07093 D35 3.09635 -0.00002 0.01351 -0.00603 0.00748 3.10383 D36 1.04575 -0.00012 0.01448 -0.00688 0.00760 1.05336 D37 -0.91551 -0.00011 -0.00344 0.00750 0.00405 -0.91146 D38 -2.98569 -0.00007 -0.00616 0.00863 0.00246 -2.98324 D39 1.20519 -0.00000 -0.00316 0.00896 0.00580 1.21099 D40 1.11268 0.00000 -0.00258 0.01074 0.00816 1.12084 D41 -0.95751 0.00004 -0.00531 0.01187 0.00656 -0.95094 D42 -3.04981 0.00011 -0.00230 0.01220 0.00990 -3.03990 D43 -3.07157 0.00012 -0.00502 0.01349 0.00847 -3.06310 D44 1.14142 0.00016 -0.00774 0.01462 0.00688 1.14830 D45 -0.95088 0.00023 -0.00473 0.01494 0.01022 -0.94066 D46 0.93764 -0.00016 0.02717 -0.01951 0.00766 0.94530 D47 3.02354 -0.00020 0.02703 -0.02098 0.00605 3.02958 D48 -1.16162 0.00001 0.02726 -0.01627 0.01099 -1.15062 D49 -1.09692 -0.00026 0.02364 -0.01955 0.00409 -1.09283 D50 0.98898 -0.00030 0.02350 -0.02102 0.00248 0.99146 D51 3.08701 -0.00009 0.02373 -0.01631 0.00742 3.09443 D52 3.09271 0.00015 0.02646 -0.02022 0.00625 3.09895 D53 -1.10458 0.00012 0.02632 -0.02169 0.00464 -1.09994 D54 0.99345 0.00033 0.02656 -0.01698 0.00958 1.00303 D55 0.44709 -0.00051 0.00892 -0.01339 -0.00450 0.44259 D56 -2.67584 -0.00015 0.02016 -0.02227 -0.00214 -2.67798 D57 -1.70226 -0.00062 -0.00384 -0.00860 -0.01244 -1.71470 D58 1.45800 -0.00026 0.00740 -0.01749 -0.01008 1.44792 D59 2.48545 -0.00090 0.00034 -0.01814 -0.01777 2.46768 D60 -0.63747 -0.00055 0.01158 -0.02702 -0.01541 -0.65288 D61 3.06503 -0.00007 -0.00089 -0.01886 -0.01974 3.04529 D62 0.95589 0.00000 0.00083 -0.01597 -0.01514 0.94075 D63 -1.09277 -0.00001 -0.00216 -0.01679 -0.01895 -1.11172 D64 0.94358 -0.00015 0.00566 -0.01703 -0.01136 0.93222 D65 -1.16557 -0.00008 0.00738 -0.01414 -0.00676 -1.17233 D66 3.06896 -0.00009 0.00438 -0.01496 -0.01057 3.05839 D67 -1.11989 0.00004 0.00784 -0.01178 -0.00395 -1.12384 D68 3.05415 0.00011 0.00956 -0.00889 0.00065 3.05480 D69 1.00549 0.00009 0.00657 -0.00971 -0.00316 1.00233 D70 3.00831 -0.00005 -0.01856 -0.00957 -0.02813 2.98018 D71 -0.15050 -0.00005 -0.01905 -0.00994 -0.02899 -0.17949 D72 -1.14386 -0.00014 -0.01934 -0.01339 -0.03272 -1.17658 D73 1.98052 -0.00015 -0.01983 -0.01376 -0.03359 1.94693 D74 0.89040 0.00005 -0.01489 -0.00994 -0.02482 0.86558 D75 -2.26841 0.00005 -0.01538 -0.01031 -0.02568 -2.29409 Item Value Threshold Converged? Maximum Force 0.001951 0.002500 YES RMS Force 0.000445 0.001667 YES Maximum Displacement 0.559499 0.010000 NO RMS Displacement 0.129588 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.175364 0.000000 3 O 7.657173 9.345314 0.000000 4 O 7.441310 9.539203 2.226147 0.000000 5 O 2.616432 5.696488 5.138809 5.072725 0.000000 6 N 3.585194 5.654044 4.931649 4.242773 2.269217 7 C 2.468342 2.416414 7.217332 7.256430 3.369610 8 C 1.412846 3.755481 6.907738 6.612832 2.398269 9 C 2.840145 1.426423 8.758199 8.740789 4.621140 10 C 4.784783 7.003458 3.758623 2.801235 2.793988 11 C 5.442275 7.251329 2.441588 2.417213 3.116867 12 C 3.810960 2.863964 6.950616 6.897047 4.134494 13 C 3.007797 2.897527 6.822748 7.317432 3.318098 14 C 6.851147 8.756968 1.360618 1.206024 4.399592 15 C 2.369496 5.009024 5.470423 5.140254 1.233040 16 H 0.976648 4.804147 7.090336 7.012075 1.983108 17 H 4.632425 0.968256 10.279456 10.454007 6.434451 18 H 7.270411 8.760346 0.972448 3.020440 4.807149 19 H 3.899577 5.379714 5.582894 4.766724 3.158900 20 H 2.037548 4.009330 7.462844 6.870136 3.201709 21 H 3.130082 2.087047 9.199740 8.925666 5.044087 22 H 2.448804 2.092952 9.133121 9.162311 4.606819 23 H 5.591512 7.537238 4.044527 2.621530 3.837902 24 H 4.809706 7.614293 4.002096 2.868099 2.714460 25 H 5.678537 6.804505 2.766348 3.056928 3.638863 26 H 4.999174 7.021351 2.669275 3.173443 2.515646 27 H 2.655305 3.317939 7.262214 7.786725 3.275763 28 H 4.056830 3.301933 7.436268 7.062508 4.583017 29 H 4.612248 2.459846 7.581689 7.712487 5.067338 30 H 4.220556 3.834612 5.926514 5.947235 3.828540 31 H 3.960367 2.525987 7.421529 8.075499 4.385633 32 H 3.467238 3.880242 5.764929 6.408659 2.873856 6 7 8 9 10 6 N 0.000000 7 C 3.316173 0.000000 8 C 2.490536 1.567117 0.000000 9 C 4.655653 1.542331 2.485655 0.000000 10 C 1.460489 4.654990 3.862239 6.065833 0.000000 11 C 2.498296 4.993980 4.558823 6.519558 1.533452 12 C 3.220661 1.540231 2.560828 2.506589 4.463354 13 C 3.946899 1.538618 2.556455 2.516920 5.012486 14 C 3.832885 6.516601 6.030863 8.041302 2.524065 15 C 1.356427 2.602735 1.540915 3.898697 2.462580 16 H 3.546327 2.932103 1.908411 3.578742 4.528189 17 H 6.490781 3.248205 4.427937 1.951749 7.871063 18 H 4.841023 6.723322 6.557803 8.253211 3.886898 19 H 1.009676 3.245416 2.621692 4.446809 2.142610 20 H 2.648395 2.172689 1.100089 2.702350 4.069666 21 H 4.725869 2.173324 2.680764 1.103895 6.183156 22 H 5.102653 2.162929 2.682207 1.096645 6.477119 23 H 2.076812 5.291352 4.556630 6.642782 1.091143 24 H 2.088329 5.210532 4.161226 6.550464 1.093671 25 H 2.728976 4.730368 4.629335 6.257652 2.178078 26 H 2.778283 4.765316 4.333193 6.277935 2.156877 27 H 4.453427 2.182250 2.758029 2.786112 5.482288 28 H 3.272012 2.195294 2.761002 2.798416 4.563269 29 H 4.269542 2.168481 3.503550 2.689667 5.434103 30 H 2.713417 2.198888 2.904258 3.479065 3.718666 31 H 4.847822 2.170786 3.505457 2.725845 5.889848 32 H 3.514305 2.192395 2.864429 3.485437 4.332648 11 12 13 14 15 11 C 0.000000 12 C 4.764261 0.000000 13 C 4.916351 2.528561 0.000000 14 C 1.523428 6.217086 6.389742 0.000000 15 C 3.135765 3.143895 3.057770 4.559004 0.000000 16 H 5.029359 4.250353 3.045502 6.371882 2.213988 17 H 8.170932 3.784561 3.696620 9.683676 5.784459 18 H 2.398881 6.527606 6.163605 1.926019 5.198569 19 H 3.189169 2.799029 4.173596 4.456577 2.045715 20 H 5.037075 2.736305 3.489965 6.449825 2.166217 21 H 6.856688 2.744748 3.474794 8.352989 4.153982 22 H 6.933533 3.458325 2.740921 8.446678 4.113726 23 H 2.166869 4.835901 5.816696 2.719988 3.328519 24 H 2.152358 5.271151 5.530380 2.788260 2.712451 25 H 1.099195 4.237151 4.630575 2.141830 3.425264 26 H 1.096366 4.841761 4.423067 2.162590 2.912738 27 H 5.424806 3.486932 1.094952 6.861396 3.316258 28 H 5.155453 1.099058 3.494717 6.550351 3.432148 29 H 5.561202 1.092950 2.811189 6.972937 4.169132 30 H 3.824344 1.095295 2.751520 5.230648 2.913975 31 H 5.665590 2.791832 1.093415 7.100087 4.092069 32 H 3.992497 2.771989 1.095582 5.416818 2.776174 16 17 18 19 20 16 H 0.000000 17 H 5.315679 0.000000 18 H 6.681686 9.687049 0.000000 19 H 4.094219 6.206842 5.520717 0.000000 20 H 2.733747 4.603027 7.221267 2.440846 0.000000 21 H 4.016892 2.394057 8.790196 4.339613 2.427441 22 H 3.164422 2.269728 8.602908 5.059664 3.038171 23 H 5.453921 8.408146 4.353910 2.304964 4.544763 24 H 4.436753 8.431083 4.215421 2.879936 4.371710 25 H 5.381020 7.756590 2.549509 3.158308 5.099305 26 H 4.437696 7.910665 2.325815 3.635944 5.012548 27 H 2.544994 3.917912 6.587827 4.816633 3.770574 28 H 4.639337 4.095552 7.135970 2.567113 2.479609 29 H 5.068481 3.371399 7.087573 3.832887 3.697990 30 H 4.449636 4.785636 5.522063 2.402980 3.205143 31 H 4.073855 3.299858 6.699289 4.954690 4.317667 32 H 3.265003 4.733580 5.079681 3.898417 3.838252 21 22 23 24 25 21 H 0.000000 22 H 1.777401 0.000000 23 H 6.624794 7.162467 0.000000 24 H 6.653883 6.807909 1.763379 0.000000 25 H 6.623585 6.804869 2.561301 3.069274 0.000000 26 H 6.751935 6.548673 3.062806 2.456057 1.766807 27 H 3.780475 2.557452 6.385880 5.810702 5.320974 28 H 2.580960 3.788064 4.744833 5.349847 4.695022 29 H 3.024729 3.708418 5.770157 6.289056 4.891929 30 H 3.778298 4.323058 4.073559 4.634690 3.192416 31 H 3.750520 3.052217 6.624837 6.498618 5.213844 32 H 4.332490 3.761761 5.176694 4.887811 3.695118 26 27 28 29 30 26 H 0.000000 27 H 4.766650 0.000000 28 H 5.392919 4.343522 0.000000 29 H 5.617693 3.814462 1.765455 0.000000 30 H 3.998287 3.762019 1.779493 1.768358 0.000000 31 H 5.213945 1.771333 3.815710 2.631731 3.099917 32 H 3.453004 1.769761 3.771589 3.170296 2.542625 31 32 31 H 0.000000 32 H 1.776988 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.175960 2.020477 0.566470 2 8 0 -4.515183 -1.381790 -0.055046 3 8 0 4.757699 -1.186228 1.089649 4 8 0 4.887090 0.076022 -0.739480 5 8 0 0.326553 1.415508 1.032472 6 7 0 0.687687 0.594247 -1.051864 7 6 0 -2.322510 -0.366334 -0.045385 8 6 0 -1.641257 1.025041 -0.281664 9 6 0 -3.836413 -0.140091 -0.234320 10 6 0 2.143037 0.605918 -0.930005 11 6 0 2.669441 -0.411217 0.089705 12 6 0 -1.841613 -1.399345 -1.081694 13 6 0 -2.051517 -0.871884 1.382316 14 6 0 4.192059 -0.460804 0.087105 15 6 0 -0.118400 1.017908 -0.046563 16 1 0 -1.510232 2.123159 1.273650 17 1 0 -5.463466 -1.193059 -0.003489 18 1 0 4.069424 -1.529716 1.684584 19 1 0 0.267513 0.247806 -1.902086 20 1 0 -1.843271 1.326548 -1.320163 21 1 0 -4.022279 0.259323 -1.246499 22 1 0 -4.176739 0.610685 0.488967 23 1 0 2.567090 0.404758 -1.915047 24 1 0 2.464369 1.607122 -0.629250 25 1 0 2.288741 -1.417253 -0.136548 26 1 0 2.300961 -0.142454 1.086705 27 1 0 -2.351613 -0.123501 2.123117 28 1 0 -1.954034 -1.022027 -2.107813 29 1 0 -2.442773 -2.308637 -1.002101 30 1 0 -0.793011 -1.676206 -0.928547 31 1 0 -2.624057 -1.784216 1.570472 32 1 0 -0.988980 -1.089140 1.537602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625962 0.2349407 0.2239535 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.3319358485 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067041617 A.U. after 13 cycles Convg = 0.5584D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002133257 RMS 0.000385226 Step number 20 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.09D-01 RLast= 4.95D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00205 0.00233 0.00244 0.00263 0.00316 Eigenvalues --- 0.00520 0.00703 0.01212 0.01353 0.01490 Eigenvalues --- 0.02034 0.02224 0.02509 0.02648 0.03999 Eigenvalues --- 0.04379 0.04434 0.04736 0.05054 0.05145 Eigenvalues --- 0.05266 0.05385 0.05463 0.05494 0.05541 Eigenvalues --- 0.05569 0.05751 0.05964 0.06116 0.06211 Eigenvalues --- 0.08787 0.09467 0.09757 0.11319 0.12790 Eigenvalues --- 0.13056 0.13706 0.14594 0.15300 0.15872 Eigenvalues --- 0.15988 0.16000 0.16009 0.16027 0.16043 Eigenvalues --- 0.16069 0.16233 0.16438 0.17367 0.19147 Eigenvalues --- 0.21828 0.21983 0.22345 0.23120 0.23373 Eigenvalues --- 0.24777 0.25545 0.25956 0.26388 0.26516 Eigenvalues --- 0.27009 0.27560 0.28378 0.33389 0.34136 Eigenvalues --- 0.34217 0.34397 0.34449 0.34517 0.34530 Eigenvalues --- 0.34585 0.34603 0.34622 0.34653 0.34733 Eigenvalues --- 0.34767 0.36282 0.36747 0.37821 0.41447 Eigenvalues --- 0.42256 0.46277 0.51436 0.52950 0.62183 Eigenvalues --- 0.64542 0.72757 0.78363 0.93992 0.98443 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67638 0.37776 -0.17233 0.11819 Cosine: 0.994 > 0.500 Length: 1.016 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.05184722 RMS(Int)= 0.00113780 Iteration 2 RMS(Cart)= 0.00147379 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66989 0.00034 -0.00061 0.00117 0.00056 2.67045 R2 1.84560 0.00213 0.00120 0.00129 0.00249 1.84808 R3 2.69555 0.00004 -0.00001 0.00041 0.00040 2.69595 R4 1.82974 -0.00002 -0.00009 0.00018 0.00008 1.82982 R5 2.57119 -0.00082 -0.00293 0.00520 0.00228 2.57347 R6 1.83766 -0.00065 0.00016 -0.00129 -0.00113 1.83653 R7 2.27905 -0.00031 -0.00009 -0.00049 -0.00058 2.27847 R8 2.33011 0.00091 -0.00049 0.00023 -0.00025 2.32985 R9 2.75993 0.00036 -0.00071 -0.00084 -0.00154 2.75838 R10 2.56327 -0.00130 0.00007 0.00019 0.00027 2.56354 R11 1.90801 -0.00006 0.00077 -0.00129 -0.00052 1.90749 R12 2.96142 -0.00063 0.00139 -0.00436 -0.00297 2.95845 R13 2.91458 -0.00007 0.00047 -0.00071 -0.00024 2.91434 R14 2.91061 -0.00013 -0.00014 0.00027 0.00013 2.91074 R15 2.90757 -0.00014 -0.00018 0.00000 -0.00017 2.90739 R16 2.91191 0.00040 0.00108 0.00063 0.00171 2.91362 R17 2.07887 0.00031 0.00032 0.00100 0.00132 2.08019 R18 2.08606 0.00000 0.00003 -0.00019 -0.00016 2.08590 R19 2.07236 -0.00012 -0.00032 0.00014 -0.00018 2.07218 R20 2.89780 0.00008 0.00016 0.00044 0.00059 2.89840 R21 2.06196 0.00017 0.00064 0.00032 0.00096 2.06292 R22 2.06674 0.00017 -0.00114 0.00066 -0.00048 2.06626 R23 2.87886 -0.00044 0.00116 -0.00221 -0.00105 2.87782 R24 2.07718 0.00010 0.00030 -0.00007 0.00023 2.07741 R25 2.07183 -0.00026 0.00083 -0.00068 0.00015 2.07199 R26 2.07692 0.00033 0.00052 -0.00029 0.00024 2.07716 R27 2.06538 0.00006 -0.00007 0.00011 0.00004 2.06542 R28 2.06981 -0.00005 -0.00033 0.00051 0.00018 2.06999 R29 2.06916 -0.00000 -0.00012 -0.00009 -0.00021 2.06895 R30 2.06625 -0.00018 0.00002 -0.00012 -0.00010 2.06616 R31 2.07035 0.00005 -0.00003 0.00040 0.00037 2.07072 A1 1.82428 0.00043 0.00185 -0.00011 0.00173 1.82601 A2 1.87869 0.00016 0.00029 -0.00031 -0.00002 1.87867 A3 1.92290 -0.00042 0.00042 -0.00163 -0.00122 1.92168 A4 2.12686 0.00199 0.00346 0.00254 0.00598 2.13284 A5 2.08023 -0.00106 -0.00118 -0.00189 -0.00308 2.07715 A6 2.07597 -0.00093 -0.00218 -0.00062 -0.00281 2.07316 A7 1.85250 -0.00028 -0.00104 -0.00036 -0.00140 1.85110 A8 1.93724 0.00024 0.00083 0.00150 0.00233 1.93957 A9 1.93378 0.00010 0.00125 -0.00193 -0.00068 1.93310 A10 1.89909 -0.00000 -0.00089 0.00076 -0.00013 1.89896 A11 1.91213 0.00015 -0.00076 0.00106 0.00030 1.91244 A12 1.92726 -0.00021 0.00049 -0.00094 -0.00046 1.92680 A13 1.95036 -0.00036 -0.00153 -0.00297 -0.00451 1.94585 A14 1.86053 0.00077 0.00300 0.00088 0.00387 1.86440 A15 1.87978 -0.00006 0.00085 0.00206 0.00292 1.88270 A16 1.98505 -0.00047 -0.00177 0.00385 0.00208 1.98714 A17 1.88162 0.00007 -0.00091 0.00062 -0.00028 1.88134 A18 1.90369 0.00007 0.00054 -0.00460 -0.00405 1.89964 A19 1.90075 -0.00023 -0.00041 0.00031 -0.00010 1.90065 A20 1.92846 0.00011 0.00022 0.00002 0.00025 1.92870 A21 1.94484 0.00008 0.00012 -0.00046 -0.00033 1.94451 A22 1.90781 -0.00019 -0.00056 0.00012 -0.00045 1.90736 A23 1.90101 0.00017 0.00025 -0.00005 0.00020 1.90121 A24 1.88051 0.00006 0.00037 0.00006 0.00044 1.88095 A25 1.97388 -0.00023 -0.00145 -0.00143 -0.00288 1.97100 A26 1.88648 0.00037 0.00392 0.00076 0.00467 1.89115 A27 1.89973 -0.00008 -0.00632 0.00415 -0.00217 1.89756 A28 1.92263 -0.00047 0.00016 -0.00255 -0.00238 1.92025 A29 1.90021 0.00062 0.00305 0.00091 0.00398 1.90420 A30 1.87847 -0.00023 0.00061 -0.00181 -0.00120 1.87727 A31 1.94288 0.00009 0.00190 -0.00001 0.00190 1.94477 A32 1.92977 -0.00024 0.00013 -0.00107 -0.00094 1.92883 A33 1.90364 0.00010 0.00202 0.00011 0.00213 1.90577 A34 1.89233 0.00002 0.00013 -0.00128 -0.00115 1.89118 A35 1.92351 0.00010 -0.00188 0.00192 0.00005 1.92355 A36 1.87040 -0.00008 -0.00254 0.00036 -0.00217 1.86822 A37 1.94549 -0.00006 -0.00001 0.00010 0.00009 1.94557 A38 1.91479 -0.00000 0.00001 0.00032 0.00032 1.91512 A39 1.95451 -0.00035 -0.00123 -0.00025 -0.00149 1.95303 A40 1.87271 -0.00004 -0.00072 0.00078 0.00006 1.87277 A41 1.89152 0.00023 0.00056 0.00111 0.00167 1.89319 A42 1.88190 0.00024 0.00147 -0.00208 -0.00061 1.88128 A43 1.93365 -0.00033 -0.00041 -0.00072 -0.00113 1.93252 A44 1.91942 -0.00001 -0.00084 0.00164 0.00080 1.92022 A45 1.94711 0.00004 0.00034 -0.00141 -0.00107 1.94604 A46 1.88637 0.00015 0.00101 0.00006 0.00107 1.88744 A47 1.88120 0.00020 0.00049 0.00108 0.00157 1.88278 A48 1.89439 -0.00004 -0.00054 -0.00064 -0.00118 1.89321 A49 2.09757 -0.00023 0.00066 -0.00164 -0.00098 2.09659 A50 2.01706 -0.00024 0.00029 -0.00113 -0.00084 2.01622 A51 2.16841 0.00046 -0.00094 0.00278 0.00184 2.17025 A52 2.13511 0.00072 0.00255 -0.00065 0.00188 2.13700 A53 2.08134 -0.00011 0.00001 -0.00068 -0.00068 2.08066 A54 2.06653 -0.00061 -0.00255 0.00116 -0.00141 2.06512 D1 1.78096 0.00033 0.01547 0.03698 0.05245 1.83341 D2 -0.39771 0.00061 0.01660 0.03344 0.05005 -0.34766 D3 -2.43875 0.00017 0.01402 0.03731 0.05132 -2.38743 D4 2.95076 0.00018 -0.00310 0.00140 -0.00169 2.94907 D5 -1.23673 -0.00013 -0.00391 0.00175 -0.00216 -1.23889 D6 0.85334 0.00007 -0.00321 0.00155 -0.00167 0.85168 D7 3.11194 -0.00003 0.00315 -0.00285 0.00030 3.11224 D8 -0.04694 -0.00003 0.00367 -0.00248 0.00119 -0.04575 D9 1.19227 0.00077 0.10118 -0.00239 0.09878 1.29106 D10 -2.95750 0.00029 0.10321 -0.00602 0.09718 -2.86032 D11 -0.92205 0.00018 0.10264 -0.00552 0.09714 -0.82491 D12 -1.93217 0.00041 0.09507 -0.00513 0.08993 -1.84224 D13 0.20124 -0.00006 0.09711 -0.00877 0.08832 0.28956 D14 2.23669 -0.00017 0.09653 -0.00827 0.08828 2.32498 D15 -0.02107 0.00044 0.00325 0.00881 0.01207 -0.00900 D16 3.09880 0.00027 0.00320 -0.00042 0.00277 3.10158 D17 3.10341 0.00080 0.00935 0.01154 0.02090 3.12431 D18 -0.05990 0.00062 0.00930 0.00231 0.01160 -0.04829 D19 0.97009 -0.00017 -0.00550 -0.00067 -0.00617 0.96392 D20 3.07771 0.00022 -0.00403 0.00106 -0.00297 3.07475 D21 -1.09228 0.00006 -0.00510 -0.00185 -0.00696 -1.09923 D22 3.03086 -0.00021 -0.00673 0.00082 -0.00591 3.02495 D23 -1.14471 0.00018 -0.00526 0.00255 -0.00271 -1.14741 D24 0.96849 0.00002 -0.00633 -0.00036 -0.00670 0.96179 D25 -1.10443 -0.00024 -0.00464 -0.00069 -0.00534 -1.10977 D26 1.00319 0.00016 -0.00318 0.00104 -0.00213 1.00106 D27 3.11638 -0.00000 -0.00425 -0.00187 -0.00612 3.11026 D28 3.12353 -0.00009 -0.00758 0.00879 0.00121 3.12474 D29 1.01512 0.00003 -0.00727 0.00850 0.00124 1.01636 D30 -1.03536 -0.00003 -0.00753 0.00839 0.00086 -1.03450 D31 1.03764 -0.00022 -0.00752 0.00682 -0.00070 1.03694 D32 -1.07078 -0.00009 -0.00721 0.00654 -0.00067 -1.07145 D33 -3.12126 -0.00015 -0.00747 0.00642 -0.00105 -3.12231 D34 -1.07093 -0.00005 -0.00710 0.00686 -0.00024 -1.07118 D35 3.10383 0.00007 -0.00678 0.00657 -0.00021 3.10362 D36 1.05336 0.00001 -0.00705 0.00646 -0.00059 1.05277 D37 -0.91146 0.00011 0.00094 0.01262 0.01357 -0.89789 D38 -2.98324 0.00020 0.00184 0.01138 0.01323 -2.97001 D39 1.21099 0.00011 0.00078 0.01395 0.01473 1.22572 D40 1.12084 -0.00010 -0.00037 0.01349 0.01312 1.13396 D41 -0.95094 -0.00001 0.00053 0.01226 0.01278 -0.93816 D42 -3.03990 -0.00009 -0.00053 0.01482 0.01429 -3.02562 D43 -3.06310 -0.00004 -0.00157 0.01470 0.01313 -3.04997 D44 1.14830 0.00005 -0.00067 0.01346 0.01279 1.16109 D45 -0.94066 -0.00004 -0.00173 0.01603 0.01430 -0.92636 D46 0.94530 -0.00015 -0.00497 -0.00520 -0.01016 0.93513 D47 3.02958 -0.00018 -0.00451 -0.00452 -0.00903 3.02055 D48 -1.15062 -0.00020 -0.00554 -0.00514 -0.01068 -1.16130 D49 -1.09283 0.00004 -0.00397 -0.00426 -0.00824 -1.10106 D50 0.99146 0.00002 -0.00351 -0.00359 -0.00710 0.98436 D51 3.09443 -0.00001 -0.00454 -0.00421 -0.00875 3.08568 D52 3.09895 0.00007 -0.00270 -0.00528 -0.00798 3.09097 D53 -1.09994 0.00005 -0.00224 -0.00461 -0.00685 -1.10679 D54 1.00303 0.00002 -0.00327 -0.00523 -0.00850 0.99453 D55 0.44259 -0.00040 -0.00279 -0.03628 -0.03906 0.40353 D56 -2.67798 -0.00024 -0.00276 -0.02734 -0.03010 -2.70808 D57 -1.71470 -0.00019 -0.00185 -0.03565 -0.03750 -1.75220 D58 1.44792 -0.00003 -0.00181 -0.02671 -0.02854 1.41939 D59 2.46768 -0.00003 0.00007 -0.03571 -0.03563 2.43205 D60 -0.65288 0.00013 0.00011 -0.02677 -0.02667 -0.67955 D61 3.04529 -0.00016 0.00368 0.00895 0.01263 3.05792 D62 0.94075 -0.00008 0.00215 0.01130 0.01344 0.95419 D63 -1.11172 0.00009 0.00394 0.01142 0.01536 -1.09636 D64 0.93222 -0.00014 -0.00047 0.01079 0.01031 0.94252 D65 -1.17233 -0.00007 -0.00201 0.01314 0.01113 -1.16120 D66 3.05839 0.00011 -0.00022 0.01326 0.01304 3.07143 D67 -1.12384 0.00003 -0.00315 0.01392 0.01078 -1.11306 D68 3.05480 0.00011 -0.00468 0.01627 0.01160 3.06640 D69 1.00233 0.00028 -0.00289 0.01640 0.01351 1.01585 D70 2.98018 0.00017 0.01284 -0.00110 0.01175 2.99193 D71 -0.17949 0.00016 0.01341 -0.00076 0.01266 -0.16684 D72 -1.17658 -0.00006 0.01431 -0.00329 0.01102 -1.16556 D73 1.94693 -0.00007 0.01488 -0.00296 0.01192 1.95886 D74 0.86558 -0.00008 0.01029 -0.00253 0.00776 0.87334 D75 -2.29409 -0.00009 0.01086 -0.00219 0.00867 -2.28543 Item Value Threshold Converged? Maximum Force 0.002133 0.002500 YES RMS Force 0.000385 0.001667 YES Maximum Displacement 0.205988 0.010000 NO RMS Displacement 0.051962 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.164325 0.000000 3 O 7.731760 9.327821 0.000000 4 O 7.460585 9.541513 2.226322 0.000000 5 O 2.612596 5.713336 5.253461 5.092770 0.000000 6 N 3.594225 5.640855 4.929389 4.246485 2.270397 7 C 2.463487 2.416390 7.219342 7.259991 3.387319 8 C 1.413144 3.753215 6.942204 6.621722 2.398494 9 C 2.828789 1.426636 8.761274 8.744688 4.629846 10 C 4.798509 6.991840 3.761288 2.804099 2.802605 11 C 5.504130 7.238769 2.441459 2.417599 3.224082 12 C 3.808852 2.863321 6.909931 6.899194 4.158835 13 C 3.004106 2.897843 6.836859 7.319420 3.346970 14 C 6.899423 8.748186 1.361822 1.205714 4.472806 15 C 2.373879 5.009837 5.520122 5.150785 1.232906 16 H 0.977964 4.825819 7.187432 7.021237 1.971148 17 H 4.619469 0.968301 10.266905 10.456748 6.447076 18 H 7.366384 8.732543 0.971851 3.019570 4.960270 19 H 3.904986 5.356271 5.545023 4.768132 3.158464 20 H 2.040447 4.009487 7.480049 6.873795 3.192116 21 H 3.119196 2.087341 9.196391 8.929636 5.045911 22 H 2.435395 2.092832 9.159490 9.167400 4.609607 23 H 5.588602 7.546038 4.047086 2.634453 3.833075 24 H 4.802514 7.583900 4.009248 2.860833 2.654551 25 H 5.764625 6.819977 2.760237 3.060199 3.790985 26 H 5.078641 6.975667 2.671493 3.171533 2.659119 27 H 2.646217 3.323955 7.298020 7.782268 3.287871 28 H 4.051860 3.311045 7.379187 7.052615 4.590141 29 H 4.606828 2.453754 7.534857 7.720220 5.099457 30 H 4.225547 3.828593 5.875284 5.954850 3.863830 31 H 3.952072 2.523964 7.421638 8.081008 4.417536 32 H 3.473875 3.877460 5.778912 6.410660 2.919565 6 7 8 9 10 6 N 0.000000 7 C 3.302213 0.000000 8 C 2.490409 1.565545 0.000000 9 C 4.646794 1.542202 2.482982 0.000000 10 C 1.459673 4.644770 3.864117 6.058690 0.000000 11 C 2.495513 4.995559 4.589410 6.522410 1.533765 12 C 3.205600 1.540298 2.561631 2.506423 4.449870 13 C 3.925334 1.538526 2.554481 2.517008 4.996429 14 C 3.832003 6.518361 6.053096 8.043860 2.525503 15 C 1.356567 2.603939 1.541820 3.898345 2.466056 16 H 3.543504 2.953278 1.910803 3.593902 4.529564 17 H 6.479670 3.248068 4.425356 1.951956 7.861116 18 H 4.835227 6.722906 6.601553 8.254492 3.887920 19 H 1.009402 3.220984 2.617643 4.430446 2.139794 20 H 2.651844 2.171611 1.100787 2.702942 4.070727 21 H 4.722366 2.172818 2.678299 1.103811 6.179303 22 H 5.095596 2.162893 2.679259 1.096551 6.472479 23 H 2.079883 5.296416 4.552813 6.644868 1.091651 24 H 2.085859 5.178161 4.145846 6.527327 1.093419 25 H 2.730418 4.765127 4.682309 6.285174 2.177765 26 H 2.770116 4.740820 4.365062 6.262340 2.158777 27 H 4.428370 2.181269 2.750679 2.789187 5.462210 28 H 3.253022 2.195512 2.757156 2.804700 4.542144 29 H 4.255631 2.168794 3.502877 2.684014 5.422755 30 H 2.703757 2.197962 2.911620 3.477704 3.709772 31 H 4.828289 2.171249 3.503393 2.723464 5.875203 32 H 3.489799 2.191698 2.866892 3.484981 4.314329 11 12 13 14 15 11 C 0.000000 12 C 4.730600 0.000000 13 C 4.926185 2.528139 0.000000 14 C 1.522875 6.195147 6.396926 0.000000 15 C 3.185434 3.149479 3.057191 4.591701 0.000000 16 H 5.106721 4.268386 3.080897 6.427391 2.209929 17 H 8.162499 3.784362 3.696272 9.677731 5.784419 18 H 2.397409 6.466437 6.181329 1.925847 5.262876 19 H 3.151096 2.767749 4.141355 4.433130 2.043971 20 H 5.052111 2.734511 3.488768 6.460174 2.164526 21 H 6.855051 2.744436 3.474527 8.352190 4.153695 22 H 6.953846 3.458227 2.740936 8.461984 4.111513 23 H 2.165794 4.851390 5.824690 2.724535 3.325498 24 H 2.155379 5.246251 5.474320 2.788369 2.682481 25 H 1.099316 4.219861 4.700330 2.140585 3.504327 26 H 1.096447 4.768894 4.391879 2.162197 2.967543 27 H 5.448938 3.485868 1.094840 6.876429 3.305660 28 H 5.106799 1.099184 3.494069 6.513485 3.428416 29 H 5.525217 1.092971 2.817153 6.950891 4.177172 30 H 3.781728 1.095389 2.743582 5.205635 2.928175 31 H 5.665317 2.795205 1.093363 7.101829 4.094063 32 H 4.002042 2.766783 1.095779 5.423865 2.780857 16 17 18 19 20 16 H 0.000000 17 H 5.334236 0.000000 18 H 6.814507 9.666419 0.000000 19 H 4.089275 6.187193 5.467417 0.000000 20 H 2.725724 4.604098 7.242883 2.444605 0.000000 21 H 4.021426 2.395209 8.782720 4.331437 2.427940 22 H 3.178765 2.269066 8.637013 5.047188 3.040164 23 H 5.435900 8.415156 4.351701 2.314626 4.531741 24 H 4.397493 8.403622 4.225399 2.897294 4.374308 25 H 5.497242 7.774469 2.538632 3.100989 5.117999 26 H 4.544154 7.873546 2.329384 3.591291 5.036210 27 H 2.576972 3.923791 6.640974 4.784884 3.766560 28 H 4.643832 4.106178 7.058670 2.535234 2.472650 29 H 5.091711 3.364769 7.014192 3.801133 3.692537 30 H 4.472014 4.780455 5.442454 2.376042 3.211748 31 H 4.107205 3.295838 6.694121 4.923014 4.316816 32 H 3.307961 4.730964 5.097222 3.861414 3.838287 21 22 23 24 25 21 H 0.000000 22 H 1.777540 0.000000 23 H 6.623703 7.160114 0.000000 24 H 6.645602 6.782706 1.762811 0.000000 25 H 6.632252 6.855063 2.554948 3.071347 0.000000 26 H 6.740054 6.559763 3.063812 2.466586 1.765551 27 H 3.782076 2.560946 6.381060 5.745165 5.407463 28 H 2.587907 3.792961 4.743898 5.331525 4.643435 29 H 3.015668 3.704081 5.793528 6.263720 4.874435 30 H 3.780317 4.321722 4.106121 4.610987 3.168038 31 H 3.748848 3.047450 6.642067 6.444102 5.273970 32 H 4.331480 3.763637 5.188150 4.824096 3.778278 26 27 28 29 30 26 H 0.000000 27 H 4.765988 0.000000 28 H 5.320082 4.341930 0.000000 29 H 5.533782 3.820389 1.765613 0.000000 30 H 3.902572 3.753433 1.780744 1.768057 0.000000 31 H 5.160378 1.771890 3.821198 2.642647 3.093891 32 H 3.408356 1.770845 3.763908 3.172578 2.528724 31 32 31 H 0.000000 32 H 1.776350 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.221157 2.018925 0.535914 2 8 0 -4.493726 -1.420116 -0.055725 3 8 0 4.767809 -1.248994 1.041056 4 8 0 4.896773 0.148344 -0.687331 5 8 0 0.294460 1.505553 1.019421 6 7 0 0.686781 0.591970 -1.021695 7 6 0 -2.315739 -0.373617 -0.043365 8 6 0 -1.654939 1.023648 -0.292214 9 6 0 -3.830977 -0.171355 -0.247161 10 6 0 2.140632 0.621227 -0.894792 11 6 0 2.678076 -0.445499 0.067334 12 6 0 -1.812605 -1.414872 -1.060796 13 6 0 -2.048599 -0.855067 1.393264 14 6 0 4.200756 -0.462515 0.084782 15 6 0 -0.133727 1.047411 -0.042096 16 1 0 -1.546274 2.179949 1.225128 17 1 0 -5.444886 -1.243927 -0.012600 18 1 0 4.078076 -1.649741 1.596181 19 1 0 0.276295 0.214106 -1.862893 20 1 0 -1.847575 1.305247 -1.338792 21 1 0 -4.013854 0.211232 -1.266270 22 1 0 -4.187721 0.584192 0.462983 23 1 0 2.575133 0.482942 -1.886652 24 1 0 2.441931 1.609741 -0.537548 25 1 0 2.324048 -1.443634 -0.227430 26 1 0 2.289854 -0.251238 1.074182 27 1 0 -2.357438 -0.096519 2.119830 28 1 0 -1.909924 -1.048851 -2.092669 29 1 0 -2.410035 -2.326680 -0.981619 30 1 0 -0.765505 -1.684568 -0.885516 31 1 0 -2.614989 -1.768650 1.593294 32 1 0 -0.985133 -1.063253 1.555832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2479330 0.2354018 0.2226631 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1070.3402304129 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067161535 A.U. after 12 cycles Convg = 0.6613D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001602056 RMS 0.000242944 Step number 21 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.85D-01 RLast= 2.69D-01 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00229 0.00234 0.00254 0.00266 0.00329 Eigenvalues --- 0.00478 0.00657 0.01224 0.01336 0.01480 Eigenvalues --- 0.02029 0.02221 0.02487 0.02906 0.03999 Eigenvalues --- 0.04362 0.04513 0.04693 0.05035 0.05157 Eigenvalues --- 0.05299 0.05399 0.05453 0.05538 0.05544 Eigenvalues --- 0.05583 0.05731 0.05990 0.06128 0.06190 Eigenvalues --- 0.08844 0.09478 0.09751 0.11335 0.12764 Eigenvalues --- 0.13031 0.13693 0.14576 0.15249 0.15932 Eigenvalues --- 0.15972 0.15991 0.16008 0.16028 0.16052 Eigenvalues --- 0.16069 0.16201 0.16436 0.17351 0.19199 Eigenvalues --- 0.21653 0.22004 0.22340 0.23034 0.23701 Eigenvalues --- 0.24855 0.25741 0.26340 0.26385 0.26941 Eigenvalues --- 0.27018 0.27568 0.28271 0.33478 0.34128 Eigenvalues --- 0.34221 0.34394 0.34470 0.34513 0.34557 Eigenvalues --- 0.34579 0.34602 0.34628 0.34655 0.34733 Eigenvalues --- 0.34762 0.36373 0.36754 0.37727 0.41447 Eigenvalues --- 0.42361 0.46449 0.51429 0.52002 0.62347 Eigenvalues --- 0.64460 0.72704 0.78653 0.93676 0.98495 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88268 0.19826 -0.28227 -0.02599 0.22731 Cosine: 0.952 > 0.500 Length: 0.959 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02242608 RMS(Int)= 0.00017256 Iteration 2 RMS(Cart)= 0.00023276 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67045 -0.00048 -0.00054 0.00058 0.00004 2.67049 R2 1.84808 0.00121 0.00033 0.00202 0.00235 1.85044 R3 2.69595 -0.00001 0.00000 0.00011 0.00012 2.69607 R4 1.82982 -0.00007 -0.00001 -0.00008 -0.00008 1.82974 R5 2.57347 -0.00134 -0.00073 -0.00000 -0.00073 2.57274 R6 1.83653 -0.00006 -0.00004 -0.00045 -0.00049 1.83604 R7 2.27847 -0.00032 0.00007 -0.00027 -0.00021 2.27826 R8 2.32985 0.00044 0.00013 0.00063 0.00076 2.33061 R9 2.75838 -0.00023 -0.00003 -0.00012 -0.00015 2.75823 R10 2.56354 -0.00160 -0.00051 -0.00182 -0.00233 2.56121 R11 1.90749 0.00024 0.00001 0.00002 0.00003 1.90752 R12 2.95845 0.00013 -0.00052 0.00061 0.00008 2.95853 R13 2.91434 0.00014 0.00037 0.00024 0.00061 2.91495 R14 2.91074 -0.00008 -0.00013 0.00019 0.00006 2.91080 R15 2.90739 -0.00010 -0.00022 0.00007 -0.00015 2.90724 R16 2.91362 0.00013 -0.00051 0.00082 0.00031 2.91393 R17 2.08019 0.00021 0.00002 0.00068 0.00070 2.08089 R18 2.08590 0.00006 -0.00000 0.00009 0.00009 2.08599 R19 2.07218 -0.00017 -0.00006 -0.00038 -0.00044 2.07174 R20 2.89840 -0.00002 -0.00012 0.00053 0.00041 2.89880 R21 2.06292 -0.00003 0.00002 0.00002 0.00004 2.06296 R22 2.06626 -0.00012 0.00000 -0.00006 -0.00005 2.06621 R23 2.87782 -0.00014 -0.00008 -0.00087 -0.00095 2.87686 R24 2.07741 0.00003 0.00001 0.00010 0.00012 2.07752 R25 2.07199 0.00014 0.00001 -0.00007 -0.00006 2.07193 R26 2.07716 0.00028 0.00008 0.00056 0.00064 2.07780 R27 2.06542 0.00004 -0.00002 0.00002 0.00000 2.06542 R28 2.06999 -0.00016 0.00001 -0.00037 -0.00036 2.06963 R29 2.06895 -0.00004 0.00006 -0.00012 -0.00006 2.06889 R30 2.06616 -0.00013 -0.00009 -0.00016 -0.00025 2.06591 R31 2.07072 0.00007 0.00004 0.00010 0.00014 2.07086 A1 1.82601 -0.00021 -0.00153 0.00043 -0.00111 1.82491 A2 1.87867 0.00014 0.00012 0.00046 0.00058 1.87926 A3 1.92168 -0.00002 0.00068 -0.00148 -0.00080 1.92087 A4 2.13284 -0.00045 -0.00003 0.00170 0.00166 2.13451 A5 2.07715 0.00020 0.00002 -0.00112 -0.00111 2.07605 A6 2.07316 0.00026 0.00002 -0.00054 -0.00053 2.07263 A7 1.85110 -0.00007 -0.00001 -0.00040 -0.00041 1.85070 A8 1.93957 0.00029 0.00023 0.00231 0.00255 1.94212 A9 1.93310 -0.00011 -0.00062 0.00055 -0.00007 1.93303 A10 1.89896 -0.00021 0.00015 -0.00213 -0.00198 1.89698 A11 1.91244 0.00018 0.00034 -0.00041 -0.00007 1.91236 A12 1.92680 -0.00007 -0.00008 -0.00002 -0.00010 1.92670 A13 1.94585 0.00005 0.00011 -0.00052 -0.00039 1.94546 A14 1.86440 -0.00016 -0.00200 0.00250 0.00053 1.86493 A15 1.88270 0.00006 0.00031 0.00041 0.00073 1.88342 A16 1.98714 -0.00009 -0.00050 0.00030 -0.00020 1.98694 A17 1.88134 -0.00005 0.00050 -0.00109 -0.00060 1.88074 A18 1.89964 0.00021 0.00164 -0.00163 0.00001 1.89965 A19 1.90065 -0.00017 -0.00001 -0.00050 -0.00051 1.90013 A20 1.92870 0.00003 -0.00016 -0.00009 -0.00025 1.92845 A21 1.94451 0.00010 -0.00007 0.00049 0.00042 1.94493 A22 1.90736 -0.00014 -0.00017 -0.00117 -0.00134 1.90602 A23 1.90121 0.00013 0.00043 0.00051 0.00094 1.90215 A24 1.88095 0.00005 -0.00001 0.00075 0.00074 1.88168 A25 1.97100 -0.00037 -0.00012 -0.00070 -0.00082 1.97019 A26 1.89115 0.00007 0.00034 -0.00036 -0.00002 1.89113 A27 1.89756 0.00002 -0.00021 0.00053 0.00032 1.89788 A28 1.92025 0.00026 -0.00001 -0.00017 -0.00018 1.92007 A29 1.90420 0.00013 0.00016 0.00154 0.00171 1.90591 A30 1.87727 -0.00009 -0.00018 -0.00087 -0.00105 1.87622 A31 1.94477 0.00025 -0.00010 0.00125 0.00114 1.94592 A32 1.92883 -0.00020 -0.00016 -0.00190 -0.00205 1.92678 A33 1.90577 -0.00004 0.00005 0.00031 0.00036 1.90613 A34 1.89118 0.00004 0.00018 0.00009 0.00027 1.89145 A35 1.92355 -0.00011 0.00003 0.00057 0.00060 1.92415 A36 1.86822 0.00005 0.00000 -0.00040 -0.00039 1.86783 A37 1.94557 0.00001 -0.00026 0.00027 0.00001 1.94558 A38 1.91512 -0.00015 -0.00023 -0.00052 -0.00075 1.91437 A39 1.95303 -0.00011 0.00032 -0.00046 -0.00014 1.95288 A40 1.87277 -0.00004 -0.00011 -0.00081 -0.00092 1.87186 A41 1.89319 0.00007 -0.00006 0.00034 0.00028 1.89347 A42 1.88128 0.00023 0.00035 0.00120 0.00155 1.88283 A43 1.93252 -0.00024 -0.00049 -0.00109 -0.00157 1.93095 A44 1.92022 -0.00006 0.00006 -0.00023 -0.00017 1.92006 A45 1.94604 0.00009 0.00030 -0.00009 0.00021 1.94625 A46 1.88744 0.00015 0.00002 0.00099 0.00102 1.88846 A47 1.88278 0.00007 -0.00015 0.00083 0.00068 1.88346 A48 1.89321 -0.00000 0.00026 -0.00035 -0.00010 1.89311 A49 2.09659 0.00010 0.00008 -0.00002 0.00006 2.09665 A50 2.01622 0.00010 0.00026 -0.00041 -0.00015 2.01607 A51 2.17025 -0.00020 -0.00034 0.00038 0.00004 2.17029 A52 2.13700 -0.00038 0.00022 -0.00009 0.00014 2.13713 A53 2.08066 0.00031 -0.00031 0.00040 0.00009 2.08075 A54 2.06512 0.00007 0.00014 -0.00023 -0.00009 2.06503 D1 1.83341 0.00012 -0.00501 0.01738 0.01237 1.84578 D2 -0.34766 0.00031 -0.00310 0.01561 0.01251 -0.33515 D3 -2.38743 0.00012 -0.00415 0.01600 0.01186 -2.37557 D4 2.94907 0.00016 0.00013 0.00425 0.00438 2.95345 D5 -1.23889 -0.00010 -0.00018 0.00245 0.00226 -1.23662 D6 0.85168 0.00005 -0.00035 0.00364 0.00329 0.85497 D7 3.11224 0.00002 0.00007 -0.00002 0.00005 3.11229 D8 -0.04575 -0.00007 -0.00001 -0.00301 -0.00302 -0.04877 D9 1.29106 -0.00017 0.00211 -0.01202 -0.00992 1.28114 D10 -2.86032 -0.00004 0.00226 -0.01295 -0.01069 -2.87101 D11 -0.82491 -0.00011 0.00211 -0.01389 -0.01178 -0.83669 D12 -1.84224 -0.00025 0.00176 -0.01884 -0.01709 -1.85933 D13 0.28956 -0.00012 0.00191 -0.01977 -0.01786 0.27170 D14 2.32498 -0.00018 0.00175 -0.02071 -0.01895 2.30603 D15 -0.00900 -0.00019 -0.00139 0.00018 -0.00121 -0.01021 D16 3.10158 0.00012 0.00173 0.00279 0.00451 3.10609 D17 3.12431 -0.00012 -0.00103 0.00698 0.00594 3.13026 D18 -0.04829 0.00020 0.00208 0.00959 0.01167 -0.03663 D19 0.96392 0.00016 0.00145 -0.01378 -0.01232 0.95160 D20 3.07475 -0.00008 -0.00139 -0.01066 -0.01206 3.06269 D21 -1.09923 0.00009 0.00070 -0.01330 -0.01261 -1.11184 D22 3.02495 0.00002 0.00175 -0.01533 -0.01357 3.01138 D23 -1.14741 -0.00021 -0.00109 -0.01222 -0.01331 -1.16073 D24 0.96179 -0.00005 0.00100 -0.01486 -0.01386 0.94793 D25 -1.10977 0.00005 0.00138 -0.01334 -0.01196 -1.12172 D26 1.00106 -0.00019 -0.00147 -0.01023 -0.01170 0.98936 D27 3.11026 -0.00002 0.00062 -0.01287 -0.01224 3.09802 D28 3.12474 -0.00006 -0.00183 -0.01456 -0.01639 3.10835 D29 1.01636 0.00009 -0.00152 -0.01343 -0.01495 1.00140 D30 -1.03450 0.00004 -0.00166 -0.01395 -0.01562 -1.05012 D31 1.03694 -0.00025 -0.00218 -0.01594 -0.01813 1.01881 D32 -1.07145 -0.00010 -0.00188 -0.01482 -0.01669 -1.08814 D33 -3.12231 -0.00015 -0.00201 -0.01534 -0.01736 -3.13966 D34 -1.07118 -0.00014 -0.00239 -0.01435 -0.01674 -1.08791 D35 3.10362 0.00001 -0.00208 -0.01322 -0.01530 3.08832 D36 1.05277 -0.00005 -0.00222 -0.01375 -0.01597 1.03680 D37 -0.89789 -0.00004 -0.00055 -0.00066 -0.00120 -0.89909 D38 -2.97001 0.00010 -0.00010 0.00052 0.00042 -2.96959 D39 1.22572 -0.00001 -0.00059 -0.00035 -0.00093 1.22479 D40 1.13396 -0.00009 -0.00033 -0.00110 -0.00143 1.13253 D41 -0.93816 0.00005 0.00012 0.00007 0.00019 -0.93797 D42 -3.02562 -0.00006 -0.00037 -0.00079 -0.00116 -3.02678 D43 -3.04997 -0.00004 0.00014 -0.00297 -0.00282 -3.05280 D44 1.16109 0.00009 0.00059 -0.00179 -0.00121 1.15989 D45 -0.92636 -0.00002 0.00010 -0.00266 -0.00256 -0.92892 D46 0.93513 -0.00012 -0.00350 -0.00582 -0.00932 0.92581 D47 3.02055 -0.00012 -0.00373 -0.00543 -0.00916 3.01139 D48 -1.16130 -0.00011 -0.00317 -0.00608 -0.00926 -1.17056 D49 -1.10106 -0.00007 -0.00333 -0.00541 -0.00874 -1.10980 D50 0.98436 -0.00007 -0.00357 -0.00501 -0.00858 0.97578 D51 3.08568 -0.00006 -0.00301 -0.00567 -0.00868 3.07700 D52 3.09097 0.00012 -0.00369 -0.00250 -0.00619 3.08478 D53 -1.10679 0.00012 -0.00393 -0.00210 -0.00603 -1.11282 D54 0.99453 0.00013 -0.00336 -0.00276 -0.00612 0.98841 D55 0.40353 -0.00001 0.00240 -0.01268 -0.01028 0.39324 D56 -2.70808 -0.00030 -0.00062 -0.01520 -0.01582 -2.72389 D57 -1.75220 0.00010 0.00400 -0.01405 -0.01004 -1.76224 D58 1.41939 -0.00018 0.00099 -0.01656 -0.01557 1.40381 D59 2.43205 0.00008 0.00254 -0.01169 -0.00915 2.42290 D60 -0.67955 -0.00021 -0.00047 -0.01421 -0.01468 -0.69424 D61 3.05792 0.00006 -0.00297 -0.00349 -0.00646 3.05146 D62 0.95419 -0.00003 -0.00303 -0.00315 -0.00618 0.94801 D63 -1.09636 0.00005 -0.00297 -0.00174 -0.00471 -1.10107 D64 0.94252 0.00004 -0.00332 -0.00244 -0.00576 0.93677 D65 -1.16120 -0.00005 -0.00337 -0.00210 -0.00547 -1.16668 D66 3.07143 0.00003 -0.00332 -0.00069 -0.00401 3.06743 D67 -1.11306 -0.00007 -0.00320 -0.00219 -0.00539 -1.11846 D68 3.06640 -0.00016 -0.00326 -0.00186 -0.00511 3.06128 D69 1.01585 -0.00008 -0.00320 -0.00045 -0.00364 1.01220 D70 2.99193 0.00005 0.00002 -0.00055 -0.00053 2.99140 D71 -0.16684 -0.00004 -0.00006 -0.00369 -0.00375 -0.17058 D72 -1.16556 -0.00000 -0.00012 -0.00207 -0.00218 -1.16774 D73 1.95886 -0.00010 -0.00019 -0.00521 -0.00540 1.95346 D74 0.87334 0.00002 0.00001 -0.00217 -0.00216 0.87118 D75 -2.28543 -0.00008 -0.00006 -0.00532 -0.00538 -2.29081 Item Value Threshold Converged? Maximum Force 0.001602 0.002500 YES RMS Force 0.000243 0.001667 YES Maximum Displacement 0.075973 0.010000 NO RMS Displacement 0.022437 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.163956 0.000000 3 O 7.721884 9.314137 0.000000 4 O 7.468362 9.524898 2.225925 0.000000 5 O 2.611481 5.718827 5.246701 5.100038 0.000000 6 N 3.596473 5.631150 4.928239 4.246631 2.269736 7 C 2.463211 2.416264 7.208408 7.248838 3.392156 8 C 1.413163 3.752766 6.936490 6.622931 2.399036 9 C 2.821128 1.426698 8.750023 8.738598 4.628538 10 C 4.802430 6.981525 3.761363 2.805526 2.803634 11 C 5.495507 7.227448 2.440586 2.417068 3.215101 12 C 3.809404 2.850135 6.924168 6.896857 4.176125 13 C 3.010387 2.907431 6.800727 7.288736 3.349765 14 C 6.896873 8.734008 1.361433 1.205605 4.471152 15 C 2.374496 5.009692 5.516033 5.153777 1.233308 16 H 0.979209 4.833878 7.172727 7.025574 1.966154 17 H 4.619652 0.968258 10.251739 10.442735 6.451534 18 H 7.347612 8.721216 0.971590 3.018585 4.945473 19 H 3.906342 5.343257 5.548490 4.765620 3.157749 20 H 2.041270 4.007847 7.481061 6.878611 3.190844 21 H 3.094573 2.087251 9.197070 8.932447 5.037074 22 H 2.437164 2.092994 9.137365 9.163152 4.606550 23 H 5.596212 7.527205 4.045721 2.631185 3.835715 24 H 4.814288 7.582573 4.013030 2.869368 2.664598 25 H 5.743595 6.793611 2.760595 3.058243 3.772461 26 H 5.067586 6.978312 2.670396 3.172707 2.647476 27 H 2.649006 3.344084 7.241964 7.741878 3.272267 28 H 4.050236 3.291476 7.411619 7.067805 4.609391 29 H 4.605164 2.436486 7.546920 7.713496 5.114981 30 H 4.230070 3.818451 5.894396 5.947460 3.887801 31 H 3.952841 2.531651 7.390643 8.051867 4.422457 32 H 3.490069 3.881647 5.739412 6.374072 2.936418 6 7 8 9 10 6 N 0.000000 7 C 3.293324 0.000000 8 C 2.489456 1.565588 0.000000 9 C 4.645066 1.542525 2.482893 0.000000 10 C 1.459591 4.636399 3.863963 6.056164 0.000000 11 C 2.494953 4.985436 4.584157 6.514576 1.533981 12 C 3.205735 1.540331 2.563927 2.504937 4.451622 13 C 3.902474 1.538447 2.554393 2.517143 4.971821 14 C 3.831569 6.507544 6.050278 8.035635 2.526248 15 C 1.355336 2.603942 1.541984 3.897975 2.466048 16 H 3.541109 2.958707 1.910916 3.591167 4.528539 17 H 6.473225 3.248626 4.426606 1.952372 7.853655 18 H 4.832904 6.712306 6.592086 8.241306 3.886622 19 H 1.009417 3.209660 2.615700 4.430271 2.139065 20 H 2.655691 2.171465 1.101160 2.708821 4.074232 21 H 4.725746 2.172147 2.669555 1.103858 6.182660 22 H 5.098416 2.163697 2.687661 1.096315 6.472977 23 H 2.079815 5.282016 4.552863 6.640486 1.091672 24 H 2.085997 5.178064 4.150261 6.530261 1.093390 25 H 2.725307 4.740882 4.667110 6.265492 2.176510 26 H 2.771833 4.742169 4.362615 6.260375 2.159208 27 H 4.397970 2.180040 2.745047 2.792067 5.427872 28 H 3.269063 2.195802 2.760801 2.802246 4.559893 29 H 4.254041 2.168274 3.504167 2.681194 5.422209 30 H 2.696818 2.197744 2.913679 3.476504 3.706146 31 H 4.809893 2.170959 3.502646 2.719399 5.854726 32 H 3.462485 2.191836 2.871414 3.485107 4.284656 11 12 13 14 15 11 C 0.000000 12 C 4.744198 0.000000 13 C 4.891869 2.528009 0.000000 14 C 1.522369 6.202636 6.363351 0.000000 15 C 3.180382 3.160027 3.050452 4.590241 0.000000 16 H 5.092417 4.276740 3.094439 6.420265 2.207075 17 H 8.151249 3.772338 3.705039 9.664164 5.785234 18 H 2.395807 6.488500 6.143450 1.924792 5.254635 19 H 3.156465 2.760017 4.116862 4.434864 2.042563 20 H 5.053954 2.730776 3.488520 6.462941 2.164950 21 H 6.857596 2.749571 3.473751 8.354313 4.149810 22 H 6.939104 3.457490 2.734241 8.449007 4.113692 23 H 2.165872 4.839994 5.791926 2.723067 3.325989 24 H 2.156805 5.252065 5.466228 2.793426 2.687345 25 H 1.099377 4.225186 4.642887 2.140393 3.490701 26 H 1.096416 4.799703 4.373363 2.162163 2.964278 27 H 5.397526 3.484899 1.094809 6.827725 3.286471 28 H 5.138755 1.099523 3.494373 6.539319 3.444810 29 H 5.536357 1.092973 2.815812 6.955240 4.185591 30 H 3.798474 1.095199 2.744335 5.213297 2.940117 31 H 5.637797 2.797709 1.093232 7.072408 4.090606 32 H 3.961518 2.764102 1.095853 5.385051 2.779611 16 17 18 19 20 16 H 0.000000 17 H 5.341887 0.000000 18 H 6.789942 9.651819 0.000000 19 H 4.086628 6.178841 5.472895 0.000000 20 H 2.723862 4.606234 7.241521 2.448216 0.000000 21 H 4.002107 2.394649 8.782230 4.340164 2.425835 22 H 3.179760 2.270864 8.607499 5.053805 3.061019 23 H 5.438471 8.401210 4.350445 2.311590 4.537354 24 H 4.405614 8.404859 4.225899 2.892537 4.376328 25 H 5.470850 7.748235 2.539992 3.106072 5.114935 26 H 4.526513 7.873666 2.326047 3.599854 5.038663 27 H 2.582785 3.945016 6.578201 4.756907 3.764736 28 H 4.649187 4.087578 7.098063 2.547439 2.469610 29 H 5.098749 3.348029 7.035826 3.793730 3.690163 30 H 4.485270 4.770814 5.474236 2.353489 3.204169 31 H 4.116555 3.299731 6.663749 4.902581 4.316378 32 H 3.334353 4.735555 5.057196 3.829447 3.838301 21 22 23 24 25 21 H 0.000000 22 H 1.777865 0.000000 23 H 6.629143 7.162794 0.000000 24 H 6.646966 6.791569 1.762126 0.000000 25 H 6.630363 6.825300 2.555413 3.071258 0.000000 26 H 6.743893 6.545603 3.063963 2.467221 1.765319 27 H 3.779066 2.557175 6.343390 5.727364 5.334930 28 H 2.591996 3.795526 4.752215 5.345893 4.674667 29 H 3.024467 3.697568 5.778906 6.268316 4.876532 30 H 3.783493 4.321211 4.081948 4.614235 3.175779 31 H 3.748714 3.029900 6.611173 6.439161 5.223344 32 H 4.330935 3.760765 5.146171 4.816669 3.707158 26 27 28 29 30 26 H 0.000000 27 H 4.722269 0.000000 28 H 5.362156 4.341026 0.000000 29 H 5.563934 3.820072 1.765293 0.000000 30 H 3.944770 3.751915 1.781046 1.768903 0.000000 31 H 5.151217 1.772411 3.822796 2.644004 3.099544 32 H 3.392062 1.771317 3.763134 3.167108 2.526598 31 32 31 H 0.000000 32 H 1.776242 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.223601 2.018705 0.536146 2 8 0 -4.484619 -1.428496 -0.049627 3 8 0 4.761130 -1.231972 1.059716 4 8 0 4.891068 0.117308 -0.705872 5 8 0 0.297519 1.525033 1.005269 6 7 0 0.682497 0.586273 -1.025056 7 6 0 -2.310628 -0.373959 -0.042642 8 6 0 -1.656316 1.025909 -0.294260 9 6 0 -3.829345 -0.173101 -0.223021 10 6 0 2.136821 0.613095 -0.904102 11 6 0 2.672930 -0.434193 0.080212 12 6 0 -1.824254 -1.411405 -1.072092 13 6 0 -2.021593 -0.861707 1.387525 14 6 0 4.194972 -0.464812 0.087897 15 6 0 -0.134039 1.055346 -0.050288 16 1 0 -1.540561 2.190326 1.216479 17 1 0 -5.436210 -1.258271 0.005340 18 1 0 4.071340 -1.609487 1.630381 19 1 0 0.268871 0.204474 -1.862949 20 1 0 -1.854258 1.305968 -1.340653 21 1 0 -4.025156 0.228874 -1.232267 22 1 0 -4.180440 0.566237 0.506375 23 1 0 2.567157 0.450158 -1.894057 24 1 0 2.443411 1.608738 -0.572140 25 1 0 2.307558 -1.435505 -0.189058 26 1 0 2.292809 -0.213257 1.084614 27 1 0 -2.313127 -0.102447 2.120422 28 1 0 -1.939944 -1.042041 -2.101236 29 1 0 -2.420819 -2.323154 -0.985992 30 1 0 -0.774240 -1.680615 -0.915706 31 1 0 -2.590327 -1.772148 1.594398 32 1 0 -0.956808 -1.077425 1.531032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436933 0.2359266 0.2232016 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1070.6921534422 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067206444 A.U. after 11 cycles Convg = 0.8729D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001010874 RMS 0.000157766 Step number 22 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 8.87D-02 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00201 0.00233 0.00242 0.00276 0.00325 Eigenvalues --- 0.00393 0.00616 0.01254 0.01332 0.01491 Eigenvalues --- 0.02051 0.02236 0.02329 0.02876 0.03998 Eigenvalues --- 0.04351 0.04509 0.04651 0.05038 0.05198 Eigenvalues --- 0.05293 0.05403 0.05447 0.05543 0.05559 Eigenvalues --- 0.05588 0.05690 0.05944 0.06136 0.06520 Eigenvalues --- 0.08781 0.09458 0.09783 0.11351 0.12820 Eigenvalues --- 0.13058 0.13659 0.14765 0.15281 0.15863 Eigenvalues --- 0.15975 0.15997 0.16013 0.16032 0.16054 Eigenvalues --- 0.16111 0.16154 0.16528 0.17406 0.19253 Eigenvalues --- 0.21576 0.22025 0.22337 0.22965 0.23934 Eigenvalues --- 0.24886 0.25839 0.26320 0.26379 0.26962 Eigenvalues --- 0.27029 0.27997 0.28329 0.33511 0.34117 Eigenvalues --- 0.34227 0.34381 0.34438 0.34491 0.34528 Eigenvalues --- 0.34584 0.34606 0.34633 0.34655 0.34759 Eigenvalues --- 0.34772 0.36306 0.36836 0.37901 0.41444 Eigenvalues --- 0.42961 0.46479 0.50546 0.51445 0.60978 Eigenvalues --- 0.62448 0.72938 0.79701 0.93686 0.98449 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.076 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62249 -0.32657 -0.07098 -0.49054 0.13990 DIIS coeff's: 0.12570 Cosine: 0.965 > 0.500 Length: 0.999 GDIIS step was calculated using 6 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03719133 RMS(Int)= 0.00054770 Iteration 2 RMS(Cart)= 0.00077252 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67049 -0.00061 -0.00010 -0.00069 -0.00079 2.66970 R2 1.85044 0.00026 0.00218 -0.00004 0.00214 1.85257 R3 2.69607 -0.00004 0.00021 -0.00015 0.00006 2.69613 R4 1.82974 -0.00003 0.00005 -0.00011 -0.00006 1.82968 R5 2.57274 -0.00101 0.00153 -0.00142 0.00011 2.57285 R6 1.83604 0.00019 -0.00085 0.00036 -0.00049 1.83555 R7 2.27826 -0.00000 -0.00025 0.00008 -0.00018 2.27809 R8 2.33061 0.00011 0.00067 0.00030 0.00097 2.33158 R9 2.75823 -0.00006 -0.00037 0.00052 0.00015 2.75838 R10 2.56121 -0.00074 -0.00151 -0.00136 -0.00287 2.55834 R11 1.90752 0.00023 -0.00056 0.00054 -0.00002 1.90750 R12 2.95853 0.00007 -0.00283 0.00274 -0.00009 2.95844 R13 2.91495 0.00022 0.00014 0.00134 0.00148 2.91643 R14 2.91080 -0.00006 0.00003 0.00017 0.00021 2.91101 R15 2.90724 -0.00001 -0.00044 0.00073 0.00029 2.90753 R16 2.91393 0.00001 -0.00018 0.00084 0.00066 2.91458 R17 2.08089 0.00006 0.00078 0.00029 0.00107 2.08196 R18 2.08599 -0.00000 -0.00003 0.00001 -0.00002 2.08597 R19 2.07174 -0.00011 -0.00014 -0.00053 -0.00066 2.07107 R20 2.89880 -0.00021 0.00023 -0.00060 -0.00037 2.89843 R21 2.06296 -0.00006 0.00000 -0.00016 -0.00016 2.06280 R22 2.06621 -0.00002 0.00044 0.00003 0.00048 2.06668 R23 2.87686 0.00007 -0.00168 0.00019 -0.00149 2.87537 R24 2.07752 0.00000 -0.00001 0.00010 0.00008 2.07761 R25 2.07193 0.00014 -0.00040 0.00024 -0.00016 2.07176 R26 2.07780 0.00007 0.00035 0.00020 0.00055 2.07834 R27 2.06542 -0.00006 0.00004 -0.00035 -0.00030 2.06512 R28 2.06963 -0.00005 0.00008 -0.00047 -0.00040 2.06923 R29 2.06889 -0.00000 -0.00006 -0.00004 -0.00010 2.06879 R30 2.06591 0.00000 -0.00028 0.00022 -0.00006 2.06585 R31 2.07086 0.00004 0.00032 -0.00006 0.00026 2.07112 A1 1.82491 -0.00009 -0.00189 0.00206 0.00017 1.82508 A2 1.87926 0.00001 0.00040 -0.00031 0.00009 1.87934 A3 1.92087 0.00014 -0.00074 0.00036 -0.00039 1.92049 A4 2.13451 -0.00065 0.00072 -0.00065 0.00005 2.13455 A5 2.07605 0.00031 -0.00097 0.00034 -0.00065 2.07539 A6 2.07263 0.00034 0.00023 0.00032 0.00052 2.07315 A7 1.85070 -0.00006 -0.00054 -0.00069 -0.00123 1.84946 A8 1.94212 0.00006 0.00180 0.00144 0.00324 1.94536 A9 1.93303 -0.00000 -0.00150 0.00126 -0.00024 1.93279 A10 1.89698 0.00001 0.00017 -0.00153 -0.00136 1.89563 A11 1.91236 0.00002 0.00089 -0.00159 -0.00069 1.91168 A12 1.92670 -0.00003 -0.00078 0.00092 0.00015 1.92685 A13 1.94546 -0.00006 -0.00194 -0.00194 -0.00387 1.94159 A14 1.86493 -0.00024 -0.00114 0.00025 -0.00084 1.86409 A15 1.88342 0.00014 0.00196 0.00176 0.00372 1.88714 A16 1.98694 0.00006 0.00041 0.00096 0.00138 1.98832 A17 1.88074 -0.00002 0.00058 0.00004 0.00060 1.88134 A18 1.89965 0.00013 0.00022 -0.00098 -0.00077 1.89888 A19 1.90013 -0.00011 -0.00016 -0.00051 -0.00066 1.89947 A20 1.92845 0.00005 -0.00030 0.00088 0.00058 1.92903 A21 1.94493 -0.00001 0.00011 -0.00086 -0.00076 1.94417 A22 1.90602 0.00001 -0.00085 0.00038 -0.00046 1.90556 A23 1.90215 0.00008 0.00075 0.00018 0.00093 1.90308 A24 1.88168 -0.00003 0.00044 -0.00005 0.00039 1.88208 A25 1.97019 -0.00028 -0.00121 -0.00038 -0.00160 1.96859 A26 1.89113 0.00003 -0.00026 -0.00080 -0.00107 1.89007 A27 1.89788 0.00011 0.00306 0.00006 0.00313 1.90101 A28 1.92007 0.00022 -0.00070 0.00052 -0.00019 1.91989 A29 1.90591 -0.00003 0.00059 0.00028 0.00087 1.90678 A30 1.87622 -0.00002 -0.00147 0.00035 -0.00112 1.87510 A31 1.94592 0.00006 0.00048 0.00023 0.00071 1.94663 A32 1.92678 -0.00004 -0.00184 -0.00052 -0.00236 1.92442 A33 1.90613 -0.00006 -0.00039 -0.00007 -0.00046 1.90566 A34 1.89145 0.00002 -0.00017 0.00020 0.00003 1.89148 A35 1.92415 0.00000 0.00143 0.00027 0.00170 1.92585 A36 1.86783 0.00002 0.00050 -0.00013 0.00037 1.86820 A37 1.94558 -0.00003 -0.00029 0.00048 0.00019 1.94577 A38 1.91437 -0.00007 -0.00021 -0.00114 -0.00135 1.91301 A39 1.95288 -0.00005 -0.00044 0.00038 -0.00006 1.95283 A40 1.87186 0.00001 -0.00034 -0.00042 -0.00076 1.87110 A41 1.89347 0.00006 0.00076 0.00031 0.00107 1.89454 A42 1.88283 0.00008 0.00056 0.00036 0.00092 1.88376 A43 1.93095 -0.00004 -0.00146 0.00010 -0.00136 1.92959 A44 1.92006 -0.00004 0.00061 -0.00072 -0.00011 1.91995 A45 1.94625 0.00009 -0.00030 0.00057 0.00027 1.94652 A46 1.88846 0.00006 0.00056 0.00100 0.00156 1.89002 A47 1.88346 -0.00002 0.00083 -0.00006 0.00077 1.88423 A48 1.89311 -0.00004 -0.00019 -0.00088 -0.00106 1.89205 A49 2.09665 0.00013 -0.00066 0.00093 0.00027 2.09692 A50 2.01607 0.00008 -0.00037 -0.00005 -0.00041 2.01565 A51 2.17029 -0.00022 0.00099 -0.00082 0.00017 2.17046 A52 2.13713 -0.00030 -0.00085 -0.00005 -0.00089 2.13624 A53 2.08075 0.00010 0.00018 -0.00014 0.00005 2.08080 A54 2.06503 0.00020 0.00072 0.00014 0.00087 2.06590 D1 1.84578 0.00011 0.02319 0.01563 0.03882 1.88460 D2 -0.33515 0.00023 0.02466 0.01551 0.04016 -0.29499 D3 -2.37557 0.00014 0.02397 0.01564 0.03961 -2.33596 D4 2.95345 0.00003 0.00454 0.00171 0.00626 2.95971 D5 -1.23662 0.00001 0.00322 0.00240 0.00562 -1.23100 D6 0.85497 0.00001 0.00365 0.00236 0.00601 0.86097 D7 3.11229 -0.00004 -0.00149 -0.00294 -0.00444 3.10785 D8 -0.04877 -0.00001 -0.00348 0.00057 -0.00291 -0.05168 D9 1.28114 -0.00015 -0.02794 -0.00338 -0.03132 1.24981 D10 -2.87101 -0.00005 -0.02982 -0.00354 -0.03335 -2.90437 D11 -0.83669 0.00000 -0.03004 -0.00353 -0.03358 -0.87027 D12 -1.85933 -0.00026 -0.03148 -0.01568 -0.04716 -1.90649 D13 0.27170 -0.00015 -0.03335 -0.01584 -0.04919 0.22251 D14 2.30603 -0.00011 -0.03358 -0.01584 -0.04941 2.25661 D15 -0.01021 -0.00015 0.00075 -0.00279 -0.00205 -0.01226 D16 3.10609 -0.00002 0.00417 -0.00480 -0.00063 3.10546 D17 3.13026 -0.00004 0.00428 0.00949 0.01377 -3.13916 D18 -0.03663 0.00009 0.00770 0.00748 0.01519 -0.02144 D19 0.95160 0.00015 -0.00540 0.00469 -0.00070 0.95090 D20 3.06269 -0.00016 -0.00795 0.00425 -0.00371 3.05898 D21 -1.11184 0.00003 -0.00702 0.00364 -0.00338 -1.11522 D22 3.01138 0.00016 -0.00457 0.00322 -0.00134 3.01004 D23 -1.16073 -0.00015 -0.00711 0.00278 -0.00435 -1.16507 D24 0.94793 0.00004 -0.00618 0.00217 -0.00401 0.94392 D25 -1.12172 0.00017 -0.00535 0.00632 0.00098 -1.12074 D26 0.98936 -0.00015 -0.00789 0.00588 -0.00203 0.98733 D27 3.09802 0.00004 -0.00697 0.00527 -0.00170 3.09632 D28 3.10835 0.00004 -0.00590 0.00463 -0.00127 3.10708 D29 1.00140 0.00003 -0.00493 0.00363 -0.00130 1.00010 D30 -1.05012 0.00001 -0.00541 0.00337 -0.00204 -1.05216 D31 1.01881 -0.00001 -0.00780 0.00411 -0.00370 1.01512 D32 -1.08814 -0.00001 -0.00683 0.00311 -0.00372 -1.09186 D33 -3.13966 -0.00004 -0.00731 0.00285 -0.00446 3.13906 D34 -1.08791 0.00001 -0.00751 0.00488 -0.00263 -1.09055 D35 3.08832 0.00001 -0.00654 0.00388 -0.00265 3.08567 D36 1.03680 -0.00001 -0.00702 0.00362 -0.00340 1.03340 D37 -0.89909 -0.00000 0.00275 0.00300 0.00574 -0.89335 D38 -2.96959 0.00005 0.00349 0.00395 0.00744 -2.96215 D39 1.22479 0.00002 0.00321 0.00401 0.00722 1.23201 D40 1.13253 -0.00003 0.00321 0.00206 0.00527 1.13780 D41 -0.93797 0.00002 0.00395 0.00302 0.00697 -0.93100 D42 -3.02678 -0.00000 0.00367 0.00308 0.00675 -3.02003 D43 -3.05280 -0.00002 0.00395 -0.00028 0.00367 -3.04913 D44 1.15989 0.00003 0.00469 0.00067 0.00536 1.16525 D45 -0.92892 0.00000 0.00441 0.00073 0.00514 -0.92378 D46 0.92581 -0.00006 -0.01028 -0.00710 -0.01738 0.90843 D47 3.01139 -0.00004 -0.01012 -0.00625 -0.01638 2.99502 D48 -1.17056 -0.00007 -0.01015 -0.00747 -0.01761 -1.18818 D49 -1.10980 -0.00000 -0.00928 -0.00604 -0.01532 -1.12513 D50 0.97578 0.00001 -0.00912 -0.00520 -0.01432 0.96146 D51 3.07700 -0.00001 -0.00915 -0.00641 -0.01555 3.06145 D52 3.08478 -0.00000 -0.00958 -0.00373 -0.01331 3.07148 D53 -1.11282 0.00001 -0.00942 -0.00289 -0.01230 -1.12512 D54 0.98841 -0.00001 -0.00944 -0.00410 -0.01354 0.97487 D55 0.39324 -0.00010 -0.01677 -0.01243 -0.02920 0.36404 D56 -2.72389 -0.00022 -0.02009 -0.01048 -0.03056 -2.75446 D57 -1.76224 0.00011 -0.01380 -0.01076 -0.02456 -1.78680 D58 1.40381 -0.00001 -0.01712 -0.00881 -0.02592 1.37789 D59 2.42290 -0.00000 -0.01493 -0.01074 -0.02568 2.39722 D60 -0.69424 -0.00012 -0.01824 -0.00879 -0.02704 -0.72128 D61 3.05146 0.00003 -0.00198 -0.00496 -0.00693 3.04452 D62 0.94801 -0.00001 -0.00084 -0.00501 -0.00585 0.94217 D63 -1.10107 0.00002 -0.00013 -0.00451 -0.00464 -1.10571 D64 0.93677 0.00003 -0.00032 -0.00404 -0.00435 0.93241 D65 -1.16668 0.00000 0.00083 -0.00409 -0.00326 -1.16994 D66 3.06743 0.00003 0.00153 -0.00359 -0.00205 3.06537 D67 -1.11846 -0.00005 0.00153 -0.00493 -0.00340 -1.12186 D68 3.06128 -0.00008 0.00268 -0.00499 -0.00231 3.05897 D69 1.01220 -0.00005 0.00338 -0.00448 -0.00110 1.01110 D70 2.99140 -0.00005 -0.00293 -0.00395 -0.00688 2.98452 D71 -0.17058 -0.00002 -0.00503 -0.00026 -0.00528 -0.17586 D72 -1.16774 -0.00005 -0.00503 -0.00432 -0.00935 -1.17710 D73 1.95346 -0.00002 -0.00713 -0.00062 -0.00776 1.94570 D74 0.87118 -0.00001 -0.00373 -0.00421 -0.00794 0.86323 D75 -2.29081 0.00002 -0.00583 -0.00051 -0.00634 -2.29715 Item Value Threshold Converged? Maximum Force 0.001011 0.002500 YES RMS Force 0.000158 0.001667 YES Maximum Displacement 0.151378 0.010000 NO RMS Displacement 0.037226 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.158123 0.000000 3 O 7.682502 9.315757 0.000000 4 O 7.468627 9.510969 2.226072 0.000000 5 O 2.604821 5.731090 5.208715 5.097931 0.000000 6 N 3.600083 5.620321 4.926032 4.245914 2.268274 7 C 2.459593 2.416366 7.202976 7.237015 3.404916 8 C 1.412745 3.752086 6.921673 6.621567 2.399804 9 C 2.815177 1.426730 8.743907 8.730717 4.635237 10 C 4.805017 6.973155 3.760437 2.806187 2.801509 11 C 5.466531 7.225651 2.439635 2.416373 3.180900 12 C 3.808811 2.846437 6.956759 6.891309 4.196115 13 C 3.005402 2.908310 6.772709 7.264394 3.370258 14 C 6.876443 8.728202 1.361491 1.205512 4.449262 15 C 2.373714 5.010877 5.496843 5.152193 1.233820 16 H 0.980340 4.851974 7.116967 7.012011 1.950958 17 H 4.615162 0.968225 10.250319 10.430192 6.462779 18 H 7.290926 8.730803 0.971329 3.018195 4.890783 19 H 3.911903 5.328897 5.563851 4.765081 3.156868 20 H 2.044032 4.008408 7.481569 6.884779 3.185542 21 H 3.088352 2.087683 9.202307 8.932077 5.038017 22 H 2.432358 2.092223 9.112724 9.154806 4.610243 23 H 5.609155 7.500419 4.045176 2.627559 3.838465 24 H 4.833539 7.589388 4.012465 2.875466 2.687944 25 H 5.697348 6.773491 2.763597 3.055195 3.721929 26 H 5.025910 6.999345 2.667944 3.174602 2.601085 27 H 2.635489 3.356311 7.178148 7.702606 3.271192 28 H 4.050356 3.290790 7.453651 7.068344 4.621239 29 H 4.600589 2.427265 7.590613 7.708800 5.138085 30 H 4.233666 3.812649 5.937457 5.942271 3.916545 31 H 3.941217 2.526261 7.381389 8.034525 4.446053 32 H 3.498763 3.876835 5.711578 6.348383 2.977974 6 7 8 9 10 6 N 0.000000 7 C 3.281453 0.000000 8 C 2.489130 1.565539 0.000000 9 C 4.639261 1.543308 2.482323 0.000000 10 C 1.459672 4.627999 3.863698 6.051861 0.000000 11 C 2.493533 4.978464 4.572419 6.508992 1.533785 12 C 3.197400 1.540441 2.566809 2.504443 4.448311 13 C 3.882433 1.538601 2.554265 2.517296 4.955308 14 C 3.830031 6.498985 6.041757 8.028863 2.526048 15 C 1.353816 2.605361 1.542332 3.898643 2.464835 16 H 3.532599 2.973539 1.911463 3.604410 4.517103 17 H 6.464238 3.249423 4.426388 1.952435 7.846617 18 H 4.829664 6.710212 6.571143 8.236382 3.884430 19 H 1.009407 3.193884 2.615760 4.423470 2.138735 20 H 2.663707 2.172286 1.101726 2.710351 4.079503 21 H 4.725745 2.172485 2.667722 1.103850 6.183201 22 H 5.094527 2.164814 2.688592 1.095965 6.469411 23 H 2.079047 5.259062 4.554013 6.627062 1.091588 24 H 2.088521 5.186130 4.159314 6.537655 1.093642 25 H 2.718929 4.714009 4.643406 6.244775 2.174655 26 H 2.771730 4.754461 4.350304 6.266689 2.158631 27 H 4.367746 2.179153 2.736068 2.798125 5.397862 28 H 3.266289 2.196252 2.762471 2.804192 4.560042 29 H 4.245676 2.167262 3.504897 2.675764 5.419946 30 H 2.689043 2.197641 2.920413 3.475810 3.704671 31 H 4.795524 2.170993 3.501507 2.712630 5.845238 32 H 3.443214 2.192266 2.879991 3.485233 4.269360 11 12 13 14 15 11 C 0.000000 12 C 4.768557 0.000000 13 C 4.864120 2.528357 0.000000 14 C 1.521579 6.217118 6.336996 0.000000 15 C 3.162457 3.167804 3.050839 4.578737 0.000000 16 H 5.047476 4.289394 3.118690 6.384607 2.198068 17 H 8.147841 3.767776 3.708041 9.657566 5.786659 18 H 2.394552 6.538426 6.114862 1.924397 5.227370 19 H 3.172436 2.742222 4.092746 4.443834 2.041489 20 H 5.056977 2.733393 3.489246 6.466275 2.165104 21 H 6.862229 2.750255 3.473708 8.356994 4.149820 22 H 6.920703 3.457353 2.733338 8.432707 4.113988 23 H 2.165502 4.809695 5.755169 2.721139 3.326935 24 H 2.157461 5.256298 5.482606 2.795948 2.700643 25 H 1.099421 4.242585 4.575051 2.139756 3.459629 26 H 1.096330 4.852856 4.375814 2.162636 2.944285 27 H 5.340783 3.484183 1.094757 6.776135 3.270948 28 H 5.172128 1.099812 3.494894 6.562093 3.450047 29 H 5.566699 1.092812 2.817561 6.975213 4.193607 30 H 3.833308 1.094988 2.742370 5.233795 2.953978 31 H 5.626048 2.803830 1.093201 7.059119 4.094764 32 H 3.932364 2.758764 1.095990 5.357867 2.791281 16 17 18 19 20 16 H 0.000000 17 H 5.361402 0.000000 18 H 6.715610 9.656262 0.000000 19 H 4.080672 6.166872 5.493895 0.000000 20 H 2.716838 4.606472 7.238998 2.459889 0.000000 21 H 4.006059 2.393066 8.789711 4.341554 2.426010 22 H 3.196007 2.271990 8.576191 5.050546 3.064950 23 H 5.436512 8.378399 4.350469 2.305203 4.549834 24 H 4.413854 8.412389 4.221694 2.882607 4.375017 25 H 5.408962 7.727041 2.546581 3.128353 5.119016 26 H 4.468270 7.889811 2.320121 3.617980 5.035278 27 H 2.599187 3.961868 6.503757 4.727356 3.758920 28 H 4.654698 4.085078 7.157143 2.538473 2.471094 29 H 5.113348 3.336979 7.101922 3.775966 3.690008 30 H 4.500592 4.764710 5.539950 2.331690 3.210815 31 H 4.136859 3.294164 6.659986 4.883268 4.316618 32 H 3.370924 4.733701 5.029885 3.802082 3.844753 21 22 23 24 25 21 H 0.000000 22 H 1.777830 0.000000 23 H 6.626047 7.156013 0.000000 24 H 6.648419 6.804310 1.761535 0.000000 25 H 6.630673 6.786961 2.554347 3.070566 0.000000 26 H 6.753508 6.532227 3.063276 2.467073 1.765526 27 H 3.782133 2.563339 6.301903 5.732650 5.239102 28 H 2.595318 3.798063 4.731859 5.340109 4.716118 29 H 3.019866 3.691911 5.744775 6.275679 4.898587 30 H 3.785003 4.321214 4.043711 4.624154 3.201463 31 H 3.744088 3.017117 6.576254 6.460852 5.172411 32 H 4.331307 3.763747 5.103364 4.843636 3.622339 26 27 28 29 30 26 H 0.000000 27 H 4.682120 0.000000 28 H 5.413119 4.339998 0.000000 29 H 5.629204 3.823548 1.764904 0.000000 30 H 4.017995 3.746761 1.781795 1.769197 0.000000 31 H 5.175982 1.773343 3.828573 2.652365 3.105067 32 H 3.408151 1.771882 3.758804 3.161399 2.518161 31 32 31 H 0.000000 32 H 1.775647 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.209993 2.014607 0.542839 2 8 0 -4.487209 -1.418050 -0.023850 3 8 0 4.756157 -1.174837 1.109440 4 8 0 4.881530 0.054951 -0.741857 5 8 0 0.316538 1.545608 0.969193 6 7 0 0.675873 0.556258 -1.040068 7 6 0 -2.308836 -0.372488 -0.041633 8 6 0 -1.653476 1.025817 -0.298845 9 6 0 -3.829682 -0.164376 -0.201378 10 6 0 2.131479 0.579456 -0.933696 11 6 0 2.667318 -0.414838 0.103971 12 6 0 -1.843339 -1.412363 -1.078421 13 6 0 -2.003791 -0.863200 1.384355 14 6 0 4.188032 -0.465474 0.095687 15 6 0 -0.128321 1.053134 -0.070942 16 1 0 -1.504131 2.209355 1.194682 17 1 0 -5.437834 -1.245229 0.038632 18 1 0 4.068743 -1.502004 1.712684 19 1 0 0.253377 0.167639 -1.870354 20 1 0 -1.861472 1.308107 -1.343283 21 1 0 -4.036485 0.242204 -1.206569 22 1 0 -4.168960 0.572818 0.535219 23 1 0 2.550446 0.355531 -1.916492 24 1 0 2.451240 1.589839 -0.663636 25 1 0 2.285805 -1.424756 -0.103972 26 1 0 2.300824 -0.131228 1.097544 27 1 0 -2.268256 -0.096389 2.119577 28 1 0 -1.966976 -1.040007 -2.105870 29 1 0 -2.449035 -2.317406 -0.987499 30 1 0 -0.794783 -1.692455 -0.933236 31 1 0 -2.585224 -1.762847 1.602667 32 1 0 -0.940878 -1.099217 1.509684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2456355 0.2360824 0.2240207 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.2790829461 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067247313 A.U. after 12 cycles Convg = 0.4446D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001043574 RMS 0.000133563 Step number 23 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.52D-01 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00194 0.00234 0.00245 0.00266 0.00311 Eigenvalues --- 0.00409 0.00632 0.01197 0.01319 0.01465 Eigenvalues --- 0.02067 0.02168 0.02385 0.02901 0.04009 Eigenvalues --- 0.04358 0.04534 0.04670 0.05097 0.05185 Eigenvalues --- 0.05298 0.05394 0.05448 0.05542 0.05550 Eigenvalues --- 0.05603 0.05715 0.05939 0.06130 0.06415 Eigenvalues --- 0.08742 0.09460 0.09777 0.11352 0.12812 Eigenvalues --- 0.13033 0.13691 0.14718 0.15220 0.15858 Eigenvalues --- 0.15983 0.15996 0.16019 0.16028 0.16057 Eigenvalues --- 0.16087 0.16147 0.16550 0.17386 0.19219 Eigenvalues --- 0.21771 0.22081 0.22502 0.23127 0.23775 Eigenvalues --- 0.24964 0.25881 0.26339 0.26375 0.26788 Eigenvalues --- 0.26980 0.27778 0.28348 0.33543 0.34154 Eigenvalues --- 0.34245 0.34388 0.34440 0.34494 0.34524 Eigenvalues --- 0.34579 0.34609 0.34632 0.34654 0.34753 Eigenvalues --- 0.34782 0.36326 0.36930 0.38213 0.41446 Eigenvalues --- 0.42721 0.46414 0.51418 0.51521 0.60010 Eigenvalues --- 0.62413 0.73566 0.81907 0.94049 0.98602 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.157 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.94210 0.21572 -0.14668 0.03883 -0.13405 DIIS coeff's: 0.01635 0.06774 Cosine: 0.981 > 0.500 Length: 0.827 GDIIS step was calculated using 7 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00939340 RMS(Int)= 0.00002035 Iteration 2 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66970 -0.00049 -0.00009 -0.00090 -0.00099 2.66871 R2 1.85257 -0.00050 0.00041 -0.00056 -0.00016 1.85242 R3 2.69613 -0.00002 0.00003 -0.00005 -0.00002 2.69611 R4 1.82968 0.00001 0.00000 0.00001 0.00001 1.82969 R5 2.57285 -0.00104 -0.00000 -0.00107 -0.00107 2.57178 R6 1.83555 0.00042 -0.00013 0.00038 0.00024 1.83579 R7 2.27809 0.00029 -0.00002 0.00023 0.00021 2.27830 R8 2.33158 -0.00009 0.00012 0.00004 0.00016 2.33174 R9 2.75838 0.00022 -0.00007 0.00052 0.00045 2.75883 R10 2.55834 0.00026 -0.00031 -0.00010 -0.00042 2.55793 R11 1.90750 0.00016 -0.00007 0.00022 0.00014 1.90765 R12 2.95844 0.00005 -0.00051 0.00075 0.00024 2.95868 R13 2.91643 0.00005 0.00005 0.00031 0.00037 2.91680 R14 2.91101 -0.00007 -0.00003 -0.00019 -0.00022 2.91079 R15 2.90753 -0.00013 -0.00014 -0.00021 -0.00035 2.90718 R16 2.91458 0.00009 -0.00017 0.00055 0.00038 2.91497 R17 2.08196 -0.00008 0.00009 -0.00006 0.00004 2.08200 R18 2.08597 -0.00001 0.00000 -0.00003 -0.00003 2.08595 R19 2.07107 0.00007 -0.00002 0.00002 -0.00000 2.07107 R20 2.89843 -0.00016 0.00005 -0.00050 -0.00045 2.89798 R21 2.06280 -0.00003 0.00001 -0.00006 -0.00005 2.06275 R22 2.06668 0.00004 0.00004 0.00016 0.00019 2.06688 R23 2.87537 0.00038 -0.00023 0.00070 0.00046 2.87583 R24 2.07761 -0.00001 0.00000 0.00001 0.00001 2.07761 R25 2.07176 0.00006 -0.00005 0.00012 0.00006 2.07183 R26 2.07834 -0.00008 0.00008 -0.00011 -0.00003 2.07831 R27 2.06512 0.00002 0.00002 0.00002 0.00004 2.06515 R28 2.06923 0.00002 0.00001 -0.00005 -0.00004 2.06919 R29 2.06879 -0.00003 0.00001 -0.00010 -0.00009 2.06870 R30 2.06585 0.00001 -0.00007 0.00005 -0.00003 2.06583 R31 2.07112 0.00006 0.00005 0.00015 0.00020 2.07132 A1 1.82508 -0.00012 -0.00069 0.00022 -0.00048 1.82460 A2 1.87934 -0.00001 0.00012 -0.00010 0.00002 1.87936 A3 1.92049 0.00016 0.00001 0.00059 0.00060 1.92109 A4 2.13455 -0.00033 0.00015 -0.00063 -0.00050 2.13405 A5 2.07539 0.00018 -0.00015 0.00030 0.00014 2.07553 A6 2.07315 0.00015 0.00000 0.00021 0.00019 2.07334 A7 1.84946 0.00002 -0.00003 -0.00011 -0.00014 1.84932 A8 1.94536 -0.00001 0.00027 0.00020 0.00047 1.94583 A9 1.93279 -0.00008 -0.00034 -0.00062 -0.00095 1.93184 A10 1.89563 0.00002 0.00002 0.00004 0.00007 1.89570 A11 1.91168 0.00003 0.00024 0.00012 0.00036 1.91204 A12 1.92685 0.00003 -0.00015 0.00035 0.00020 1.92705 A13 1.94159 -0.00000 -0.00005 -0.00054 -0.00059 1.94100 A14 1.86409 -0.00003 -0.00053 0.00020 -0.00032 1.86377 A15 1.88714 0.00003 0.00018 0.00079 0.00097 1.88811 A16 1.98832 -0.00005 -0.00018 0.00000 -0.00017 1.98815 A17 1.88134 0.00003 0.00012 0.00019 0.00031 1.88165 A18 1.89888 0.00002 0.00048 -0.00060 -0.00013 1.89876 A19 1.89947 0.00005 -0.00002 -0.00002 -0.00004 1.89942 A20 1.92903 -0.00004 -0.00013 -0.00013 -0.00026 1.92877 A21 1.94417 0.00002 0.00008 0.00019 0.00027 1.94443 A22 1.90556 0.00004 -0.00022 0.00013 -0.00009 1.90547 A23 1.90308 -0.00005 0.00021 -0.00016 0.00005 1.90313 A24 1.88208 -0.00000 0.00009 -0.00001 0.00008 1.88215 A25 1.96859 0.00005 -0.00015 0.00001 -0.00015 1.96844 A26 1.89007 -0.00003 0.00006 -0.00017 -0.00011 1.88995 A27 1.90101 -0.00001 0.00027 -0.00011 0.00016 1.90117 A28 1.91989 0.00002 -0.00008 -0.00003 -0.00011 1.91978 A29 1.90678 -0.00009 0.00015 -0.00025 -0.00010 1.90669 A30 1.87510 0.00006 -0.00025 0.00059 0.00034 1.87544 A31 1.94663 -0.00020 0.00007 -0.00067 -0.00059 1.94604 A32 1.92442 0.00009 -0.00030 0.00019 -0.00010 1.92431 A33 1.90566 0.00004 -0.00002 0.00015 0.00013 1.90579 A34 1.89148 0.00007 0.00004 0.00031 0.00035 1.89183 A35 1.92585 0.00006 0.00016 0.00038 0.00054 1.92639 A36 1.86820 -0.00005 0.00005 -0.00035 -0.00030 1.86790 A37 1.94577 -0.00005 -0.00011 -0.00015 -0.00026 1.94551 A38 1.91301 0.00003 -0.00005 -0.00007 -0.00012 1.91290 A39 1.95283 0.00005 -0.00001 0.00025 0.00024 1.95307 A40 1.87110 0.00003 -0.00009 0.00013 0.00003 1.87113 A41 1.89454 0.00000 0.00005 0.00020 0.00025 1.89479 A42 1.88376 -0.00005 0.00022 -0.00037 -0.00015 1.88361 A43 1.92959 0.00004 -0.00033 0.00015 -0.00019 1.92940 A44 1.91995 -0.00002 0.00009 -0.00018 -0.00009 1.91986 A45 1.94652 -0.00002 0.00002 -0.00009 -0.00007 1.94645 A46 1.89002 0.00000 0.00006 0.00034 0.00040 1.89041 A47 1.88423 -0.00001 0.00008 0.00012 0.00020 1.88443 A48 1.89205 0.00001 0.00009 -0.00033 -0.00024 1.89181 A49 2.09692 0.00003 -0.00008 0.00012 0.00003 2.09696 A50 2.01565 0.00018 0.00002 0.00046 0.00048 2.01614 A51 2.17046 -0.00021 0.00005 -0.00063 -0.00058 2.16988 A52 2.13624 -0.00006 -0.00004 -0.00004 -0.00008 2.13617 A53 2.08080 -0.00014 -0.00002 -0.00065 -0.00067 2.08013 A54 2.06590 0.00020 0.00008 0.00070 0.00079 2.06669 D1 1.88460 -0.00004 0.00071 0.00493 0.00564 1.89024 D2 -0.29499 0.00004 0.00132 0.00513 0.00645 -0.28855 D3 -2.33596 0.00001 0.00094 0.00533 0.00627 -2.32969 D4 2.95971 -0.00002 0.00065 0.00057 0.00122 2.96093 D5 -1.23100 0.00002 0.00029 0.00064 0.00092 -1.23008 D6 0.86097 0.00000 0.00036 0.00066 0.00102 0.86199 D7 3.10785 0.00008 0.00006 0.00183 0.00188 3.10973 D8 -0.05168 -0.00000 -0.00055 -0.00095 -0.00151 -0.05319 D9 1.24981 0.00002 -0.00329 0.00209 -0.00119 1.24862 D10 -2.90437 0.00005 -0.00345 0.00194 -0.00151 -2.90588 D11 -0.87027 0.00011 -0.00357 0.00248 -0.00108 -0.87135 D12 -1.90649 -0.00015 -0.00335 -0.00795 -0.01130 -1.91780 D13 0.22251 -0.00011 -0.00351 -0.00811 -0.01162 0.21089 D14 2.25661 -0.00006 -0.00363 -0.00757 -0.01119 2.24542 D15 -0.01226 -0.00016 -0.00024 -0.00494 -0.00518 -0.01744 D16 3.10546 -0.00010 0.00132 -0.00436 -0.00304 3.10242 D17 -3.13916 0.00001 -0.00018 0.00509 0.00491 -3.13425 D18 -0.02144 0.00006 0.00138 0.00567 0.00706 -0.01438 D19 0.95090 0.00002 -0.00121 -0.00195 -0.00316 0.94775 D20 3.05898 -0.00005 -0.00204 -0.00209 -0.00414 3.05484 D21 -1.11522 -0.00003 -0.00147 -0.00272 -0.00419 -1.11941 D22 3.01004 0.00005 -0.00105 -0.00186 -0.00291 3.00713 D23 -1.16507 -0.00002 -0.00189 -0.00200 -0.00389 -1.16896 D24 0.94392 -0.00000 -0.00132 -0.00262 -0.00394 0.93998 D25 -1.12074 0.00003 -0.00129 -0.00171 -0.00300 -1.12374 D26 0.98733 -0.00005 -0.00213 -0.00185 -0.00398 0.98335 D27 3.09632 -0.00003 -0.00156 -0.00247 -0.00403 3.09229 D28 3.10708 0.00003 -0.00226 0.00016 -0.00210 3.10498 D29 1.00010 0.00003 -0.00196 0.00025 -0.00171 0.99840 D30 -1.05216 0.00004 -0.00205 0.00028 -0.00177 -1.05393 D31 1.01512 0.00002 -0.00257 -0.00004 -0.00262 1.01250 D32 -1.09186 0.00002 -0.00227 0.00005 -0.00222 -1.09408 D33 3.13906 0.00004 -0.00237 0.00008 -0.00229 3.13678 D34 -1.09055 -0.00005 -0.00256 -0.00057 -0.00312 -1.09367 D35 3.08567 -0.00004 -0.00225 -0.00048 -0.00273 3.08294 D36 1.03340 -0.00003 -0.00235 -0.00045 -0.00280 1.03061 D37 -0.89335 -0.00003 -0.00024 0.00339 0.00315 -0.89020 D38 -2.96215 -0.00005 -0.00002 0.00336 0.00334 -2.95881 D39 1.23201 -0.00003 -0.00026 0.00372 0.00345 1.23546 D40 1.13780 -0.00000 -0.00011 0.00340 0.00329 1.14109 D41 -0.93100 -0.00002 0.00010 0.00337 0.00348 -0.92752 D42 -3.02003 -0.00000 -0.00013 0.00373 0.00359 -3.01644 D43 -3.04913 0.00006 0.00011 0.00379 0.00390 -3.04523 D44 1.16525 0.00005 0.00033 0.00376 0.00409 1.16934 D45 -0.92378 0.00006 0.00009 0.00411 0.00420 -0.91957 D46 0.90843 0.00002 -0.00182 0.00370 0.00188 0.91031 D47 2.99502 0.00004 -0.00190 0.00410 0.00220 2.99722 D48 -1.18818 0.00002 -0.00171 0.00351 0.00179 -1.18638 D49 -1.12513 0.00004 -0.00172 0.00411 0.00239 -1.12274 D50 0.96146 0.00005 -0.00180 0.00452 0.00271 0.96417 D51 3.06145 0.00003 -0.00162 0.00392 0.00231 3.06376 D52 3.07148 -0.00003 -0.00181 0.00377 0.00195 3.07343 D53 -1.12512 -0.00001 -0.00190 0.00417 0.00227 -1.12285 D54 0.97487 -0.00003 -0.00171 0.00358 0.00187 0.97674 D55 0.36404 -0.00002 -0.00063 -0.00607 -0.00671 0.35733 D56 -2.75446 -0.00007 -0.00214 -0.00664 -0.00879 -2.76324 D57 -1.78680 0.00004 -0.00008 -0.00553 -0.00561 -1.79241 D58 1.37789 -0.00002 -0.00159 -0.00610 -0.00769 1.37020 D59 2.39722 0.00001 -0.00045 -0.00535 -0.00581 2.39141 D60 -0.72128 -0.00004 -0.00196 -0.00592 -0.00789 -0.72916 D61 3.04452 0.00004 -0.00101 0.00487 0.00386 3.04838 D62 0.94217 0.00003 -0.00091 0.00479 0.00388 0.94605 D63 -1.10571 0.00002 -0.00078 0.00501 0.00423 -1.10148 D64 0.93241 0.00003 -0.00093 0.00510 0.00418 0.93659 D65 -1.16994 0.00002 -0.00083 0.00503 0.00420 -1.16574 D66 3.06537 0.00001 -0.00070 0.00525 0.00455 3.06992 D67 -1.12186 -0.00000 -0.00067 0.00456 0.00389 -1.11797 D68 3.05897 -0.00001 -0.00057 0.00448 0.00391 3.06288 D69 1.01110 -0.00003 -0.00044 0.00470 0.00426 1.01536 D70 2.98452 0.00001 -0.00014 0.00066 0.00052 2.98504 D71 -0.17586 -0.00006 -0.00078 -0.00224 -0.00302 -0.17888 D72 -1.17710 0.00004 -0.00044 0.00069 0.00025 -1.17685 D73 1.94570 -0.00004 -0.00108 -0.00221 -0.00329 1.94241 D74 0.86323 0.00005 -0.00027 0.00066 0.00039 0.86362 D75 -2.29715 -0.00002 -0.00091 -0.00224 -0.00315 -2.30030 Item Value Threshold Converged? Maximum Force 0.001044 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.032782 0.010000 NO RMS Displacement 0.009393 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.156609 0.000000 3 O 7.675636 9.322736 0.000000 4 O 7.464900 9.512716 2.225688 0.000000 5 O 2.602370 5.732705 5.201917 5.093324 0.000000 6 N 3.601144 5.617849 4.925879 4.245559 2.268105 7 C 2.458787 2.416482 7.207280 7.237141 3.407152 8 C 1.412221 3.752162 6.921810 6.620813 2.399592 9 C 2.812545 1.426721 8.747689 8.732047 4.634985 10 C 4.805021 6.972442 3.759755 2.805220 2.800835 11 C 5.462620 7.228786 2.439749 2.416328 3.176463 12 C 3.808074 2.845031 6.974019 6.898983 4.201871 13 C 3.005177 2.910592 6.767847 7.256528 3.371210 14 C 6.871306 8.732360 1.360925 1.205623 4.443317 15 C 2.373186 5.011045 5.494730 5.150014 1.233904 16 H 0.980258 4.853401 7.105483 7.004110 1.946606 17 H 4.613632 0.968230 10.255947 10.431780 6.463581 18 H 7.283996 8.739848 0.971459 3.018302 4.884410 19 H 3.913589 5.327290 5.568898 4.767007 3.156883 20 H 2.044297 4.009564 7.484405 6.885847 3.183989 21 H 3.083343 2.087480 9.210121 8.937189 5.036697 22 H 2.430831 2.092400 9.109367 9.152565 4.608017 23 H 5.610874 7.497165 4.045251 2.628303 3.838349 24 H 4.834077 7.589050 4.010306 2.872175 2.689579 25 H 5.696227 6.779887 2.764079 3.054397 3.719293 26 H 5.017583 7.001146 2.668985 3.175767 2.594155 27 H 2.635857 3.357578 7.166493 7.692136 3.270377 28 H 4.048037 3.290907 7.472686 7.077939 4.624242 29 H 4.599088 2.423930 7.612268 7.718707 5.144724 30 H 4.235318 3.810336 5.958586 5.951921 3.926273 31 H 3.941401 2.530174 7.377030 8.025904 4.446993 32 H 3.498050 3.879539 5.705676 6.337659 2.979412 6 7 8 9 10 6 N 0.000000 7 C 3.278142 0.000000 8 C 2.489703 1.565664 0.000000 9 C 4.639022 1.543502 2.482445 0.000000 10 C 1.459909 4.626662 3.864113 6.052423 0.000000 11 C 2.493404 4.980350 4.573038 6.511300 1.533545 12 C 3.195979 1.540322 2.567229 2.504565 4.450672 13 C 3.872353 1.538416 2.553375 2.517626 4.947064 14 C 3.830074 6.501178 6.041655 8.031466 2.525543 15 C 1.353596 2.605491 1.542534 3.898726 2.464515 16 H 3.530844 2.974965 1.910617 3.603781 4.513959 17 H 6.462719 3.249668 4.426653 1.952443 7.846378 18 H 4.830338 6.716540 6.572437 8.241467 3.884731 19 H 1.009483 3.190848 2.616768 4.424929 2.139095 20 H 2.666907 2.172645 1.101745 2.712850 4.081377 21 H 4.728927 2.172577 2.666870 1.103835 6.186854 22 H 5.094294 2.165022 2.689609 1.095964 6.468857 23 H 2.079149 5.255317 4.554612 6.626983 1.091559 24 H 2.088916 5.185597 4.158940 6.537605 1.093744 25 H 2.720208 4.718746 4.647660 6.251059 2.174373 26 H 2.769742 4.755408 4.347850 6.265914 2.158537 27 H 4.359054 2.178816 2.735496 2.797149 5.389672 28 H 3.267164 2.195948 2.761420 2.805655 4.563848 29 H 4.244115 2.167088 3.504930 2.674182 5.422808 30 H 2.687539 2.197689 2.922716 3.475838 3.708214 31 H 4.784611 2.170757 3.500966 2.714136 5.835924 32 H 3.428725 2.192134 2.878033 3.485662 4.257203 11 12 13 14 15 11 C 0.000000 12 C 4.780182 0.000000 13 C 4.856524 2.528286 0.000000 14 C 1.521825 6.229693 6.330170 0.000000 15 C 3.161209 3.170580 3.047443 4.576660 0.000000 16 H 5.039630 4.290909 3.121693 6.374965 2.195610 17 H 8.150412 3.766448 3.710407 9.661020 5.786832 18 H 2.395371 6.559201 6.111678 1.924383 5.226260 19 H 3.176631 2.739150 4.083539 4.448053 2.041467 20 H 5.060298 2.732505 3.488660 6.468683 2.165202 21 H 6.868501 2.751432 3.473784 8.363617 4.150330 22 H 6.918391 3.457444 2.732524 8.430067 4.113420 23 H 2.165188 4.807254 5.743426 2.722092 3.326743 24 H 2.157254 5.257865 5.478896 2.793405 2.700800 25 H 1.099426 4.259068 4.566679 2.140231 3.460862 26 H 1.096364 4.864658 4.369539 2.163268 2.940744 27 H 5.329429 3.484002 1.094708 6.764792 3.267309 28 H 5.185787 1.099795 3.494487 6.576734 3.451619 29 H 5.580200 1.092833 2.819444 6.990692 4.196525 30 H 3.848401 1.094967 2.740802 5.249523 2.959370 31 H 5.618093 2.802646 1.093188 7.052131 4.091441 32 H 3.921580 2.759563 1.096097 5.348640 2.786112 16 17 18 19 20 16 H 0.000000 17 H 5.362582 0.000000 18 H 6.704118 9.663524 0.000000 19 H 4.079550 6.166665 5.500495 0.000000 20 H 2.715022 4.608332 7.243284 2.463915 0.000000 21 H 4.002356 2.392512 8.798814 4.347184 2.427945 22 H 3.195636 2.272552 8.573079 5.052625 3.069588 23 H 5.434913 8.376412 4.351022 2.304478 4.553002 24 H 4.412156 8.412211 4.221147 2.880340 4.373175 25 H 5.403588 7.733085 2.548101 3.136125 5.127707 26 H 4.456557 7.890213 2.321428 3.619880 5.034580 27 H 2.603157 3.963300 6.492268 4.720095 3.759151 28 H 4.653439 4.085363 7.179390 2.538782 2.468581 29 H 5.115213 3.333388 7.127598 3.772828 3.688574 30 H 4.504540 4.762546 5.565304 2.326371 3.211358 31 H 4.140288 3.298406 6.657668 4.873075 4.316660 32 H 3.373229 4.736434 5.026467 3.788484 3.842177 21 22 23 24 25 21 H 0.000000 22 H 1.777867 0.000000 23 H 6.630524 7.156023 0.000000 24 H 6.648946 6.804035 1.761814 0.000000 25 H 6.642829 6.787788 2.552342 3.070488 0.000000 26 H 6.755186 6.525799 3.063229 2.468512 1.765359 27 H 3.780561 2.561072 6.291727 5.729437 5.226758 28 H 2.598142 3.799656 4.732620 5.340075 4.736955 29 H 3.019007 3.690201 5.742082 6.278200 4.916767 30 H 3.786642 4.321221 4.039877 4.628338 3.220485 31 H 3.745714 3.017452 6.562371 6.456362 5.163010 32 H 4.331414 3.762843 5.086553 4.837759 3.608668 26 27 28 29 30 26 H 0.000000 27 H 4.670144 0.000000 28 H 5.424816 4.339374 0.000000 29 H 5.643612 3.824385 1.764928 0.000000 30 H 4.035327 3.746127 1.781923 1.769101 0.000000 31 H 5.170261 1.773548 3.828289 2.653312 3.100657 32 H 3.401591 1.772060 3.758155 3.165589 2.517482 31 32 31 H 0.000000 32 H 1.775568 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.205177 2.014341 0.543060 2 8 0 -4.490997 -1.412192 -0.014876 3 8 0 4.759221 -1.160849 1.118138 4 8 0 4.880280 0.049608 -0.745682 5 8 0 0.320808 1.547549 0.959995 6 7 0 0.674061 0.543692 -1.042948 7 6 0 -2.310210 -0.371598 -0.041656 8 6 0 -1.653061 1.025657 -0.300765 9 6 0 -3.831671 -0.159375 -0.191709 10 6 0 2.130150 0.567519 -0.940136 11 6 0 2.667731 -0.415621 0.106862 12 6 0 -1.853807 -1.411460 -1.082317 13 6 0 -1.996966 -0.863895 1.381807 14 6 0 4.188815 -0.462427 0.098843 15 6 0 -0.127100 1.050159 -0.076587 16 1 0 -1.494792 2.211118 1.189232 17 1 0 -5.440948 -1.237574 0.052722 18 1 0 4.073463 -1.483725 1.725772 19 1 0 0.249543 0.155273 -1.872389 20 1 0 -1.862975 1.308402 -1.344716 21 1 0 -4.043369 0.250961 -1.194335 22 1 0 -4.164895 0.576146 0.549309 23 1 0 2.546672 0.332528 -1.921354 24 1 0 2.451050 1.580660 -0.681592 25 1 0 2.288436 -1.428252 -0.091759 26 1 0 2.300049 -0.123768 1.097643 27 1 0 -2.256918 -0.097715 2.119221 28 1 0 -1.979845 -1.036174 -2.108389 29 1 0 -2.463638 -2.313693 -0.990864 30 1 0 -0.806152 -1.697206 -0.941886 31 1 0 -2.577167 -1.763776 1.602352 32 1 0 -0.933306 -1.100452 1.500538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483936 0.2359262 0.2240544 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.3794392485 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067255300 A.U. after 9 cycles Convg = 0.6357D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000719445 RMS 0.000092318 Step number 24 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.83D-02 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00171 0.00232 0.00246 0.00267 0.00317 Eigenvalues --- 0.00411 0.00631 0.01144 0.01305 0.01433 Eigenvalues --- 0.01746 0.02307 0.02546 0.03082 0.04005 Eigenvalues --- 0.04356 0.04548 0.04673 0.05066 0.05193 Eigenvalues --- 0.05330 0.05413 0.05522 0.05536 0.05568 Eigenvalues --- 0.05617 0.05781 0.05988 0.06212 0.06443 Eigenvalues --- 0.08737 0.09502 0.09774 0.11354 0.12898 Eigenvalues --- 0.13055 0.13679 0.14794 0.15474 0.15919 Eigenvalues --- 0.15984 0.15998 0.16010 0.16033 0.16084 Eigenvalues --- 0.16133 0.16266 0.16497 0.17728 0.19287 Eigenvalues --- 0.21698 0.21841 0.22107 0.23041 0.23751 Eigenvalues --- 0.24566 0.25892 0.26232 0.26425 0.26795 Eigenvalues --- 0.27279 0.27809 0.28397 0.33580 0.34137 Eigenvalues --- 0.34240 0.34394 0.34461 0.34484 0.34524 Eigenvalues --- 0.34578 0.34599 0.34617 0.34673 0.34755 Eigenvalues --- 0.34846 0.36443 0.36526 0.37694 0.41441 Eigenvalues --- 0.42481 0.46558 0.51389 0.51521 0.58605 Eigenvalues --- 0.62389 0.72147 0.76874 0.93737 0.98486 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.63182 -0.33325 -0.86325 0.41479 0.05574 DIIS coeff's: 0.17874 -0.03299 -0.20188 0.18756 -0.04469 DIIS coeff's: 0.15690 -0.22292 0.18064 -0.06515 -0.00074 DIIS coeff's: -0.04113 0.04339 -0.04359 Cosine: 0.672 > 0.500 Length: 1.362 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00616569 RMS(Int)= 0.00001548 Iteration 2 RMS(Cart)= 0.00002226 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66871 -0.00018 -0.00107 -0.00018 -0.00125 2.66746 R2 1.85242 -0.00033 -0.00054 0.00013 -0.00041 1.85201 R3 2.69611 -0.00001 -0.00010 0.00008 -0.00001 2.69610 R4 1.82969 0.00001 -0.00002 0.00003 0.00001 1.82970 R5 2.57178 -0.00072 -0.00199 -0.00060 -0.00259 2.56919 R6 1.83579 0.00030 0.00045 0.00013 0.00059 1.83638 R7 2.27830 0.00021 0.00032 0.00011 0.00043 2.27873 R8 2.33174 -0.00010 0.00009 0.00002 0.00011 2.33185 R9 2.75883 0.00017 0.00059 0.00020 0.00079 2.75962 R10 2.55793 0.00036 -0.00045 0.00039 -0.00007 2.55786 R11 1.90765 0.00007 0.00036 -0.00014 0.00022 1.90787 R12 2.95868 0.00008 0.00149 -0.00045 0.00104 2.95971 R13 2.91680 -0.00004 0.00098 -0.00107 -0.00009 2.91670 R14 2.91079 -0.00001 -0.00006 -0.00028 -0.00034 2.91045 R15 2.90718 -0.00002 0.00000 -0.00044 -0.00043 2.90675 R16 2.91497 0.00011 0.00031 0.00029 0.00060 2.91556 R17 2.08200 -0.00005 -0.00022 0.00010 -0.00012 2.08188 R18 2.08595 -0.00000 -0.00004 0.00003 -0.00001 2.08594 R19 2.07107 0.00004 -0.00012 0.00021 0.00009 2.07116 R20 2.89798 -0.00006 -0.00064 0.00027 -0.00037 2.89761 R21 2.06275 -0.00002 -0.00006 0.00001 -0.00006 2.06269 R22 2.06688 0.00000 0.00003 -0.00005 -0.00002 2.06686 R23 2.87583 0.00025 0.00086 0.00038 0.00124 2.87707 R24 2.07761 -0.00002 0.00003 -0.00006 -0.00003 2.07759 R25 2.07183 0.00003 0.00022 -0.00007 0.00015 2.07198 R26 2.07831 -0.00006 -0.00007 -0.00010 -0.00017 2.07814 R27 2.06515 0.00000 -0.00010 0.00022 0.00012 2.06527 R28 2.06919 0.00003 -0.00013 0.00017 0.00003 2.06922 R29 2.06870 -0.00001 0.00000 -0.00007 -0.00007 2.06863 R30 2.06583 0.00005 0.00006 0.00004 0.00010 2.06592 R31 2.07132 -0.00000 0.00007 0.00001 0.00008 2.07140 A1 1.82460 0.00005 -0.00019 -0.00059 -0.00077 1.82382 A2 1.87936 -0.00002 -0.00015 0.00008 -0.00006 1.87930 A3 1.92109 0.00008 0.00133 -0.00023 0.00110 1.92219 A4 2.13405 -0.00019 -0.00056 0.00003 -0.00059 2.13346 A5 2.07553 0.00011 0.00041 -0.00008 0.00027 2.07580 A6 2.07334 0.00008 0.00002 -0.00015 -0.00019 2.07315 A7 1.84932 0.00002 -0.00005 -0.00006 -0.00010 1.84922 A8 1.94583 -0.00007 0.00005 0.00005 0.00010 1.94593 A9 1.93184 0.00001 -0.00038 -0.00032 -0.00071 1.93113 A10 1.89570 0.00005 -0.00002 0.00003 0.00001 1.89571 A11 1.91204 -0.00004 -0.00010 0.00015 0.00005 1.91209 A12 1.92705 0.00003 0.00049 0.00014 0.00062 1.92767 A13 1.94100 0.00001 0.00018 0.00064 0.00082 1.94182 A14 1.86377 0.00003 -0.00064 0.00040 -0.00027 1.86349 A15 1.88811 -0.00000 0.00037 0.00008 0.00043 1.88854 A16 1.98815 -0.00005 -0.00040 -0.00006 -0.00045 1.98770 A17 1.88165 0.00001 0.00013 -0.00027 -0.00012 1.88153 A18 1.89876 -0.00001 0.00046 -0.00080 -0.00037 1.89838 A19 1.89942 0.00001 0.00022 -0.00030 -0.00008 1.89934 A20 1.92877 0.00000 -0.00015 0.00022 0.00007 1.92884 A21 1.94443 -0.00001 -0.00021 0.00038 0.00018 1.94461 A22 1.90547 0.00004 0.00027 -0.00012 0.00015 1.90562 A23 1.90313 -0.00004 0.00008 -0.00037 -0.00030 1.90283 A24 1.88215 -0.00001 -0.00020 0.00018 -0.00002 1.88214 A25 1.96844 0.00001 0.00012 -0.00005 0.00007 1.96851 A26 1.88995 -0.00004 0.00010 -0.00041 -0.00031 1.88964 A27 1.90117 0.00003 -0.00080 0.00020 -0.00061 1.90056 A28 1.91978 0.00003 0.00008 -0.00001 0.00008 1.91985 A29 1.90669 -0.00007 -0.00016 0.00005 -0.00011 1.90658 A30 1.87544 0.00004 0.00068 0.00023 0.00091 1.87635 A31 1.94604 -0.00012 -0.00054 -0.00063 -0.00116 1.94487 A32 1.92431 0.00010 0.00034 0.00053 0.00087 1.92518 A33 1.90579 0.00001 0.00013 0.00033 0.00046 1.90624 A34 1.89183 -0.00001 0.00042 -0.00048 -0.00006 1.89177 A35 1.92639 0.00005 0.00008 0.00019 0.00027 1.92666 A36 1.86790 -0.00002 -0.00041 0.00008 -0.00033 1.86757 A37 1.94551 -0.00001 -0.00007 -0.00015 -0.00022 1.94528 A38 1.91290 0.00003 -0.00037 0.00045 0.00008 1.91298 A39 1.95307 0.00002 0.00062 -0.00015 0.00047 1.95354 A40 1.87113 0.00001 -0.00001 0.00026 0.00025 1.87138 A41 1.89479 -0.00001 -0.00004 -0.00004 -0.00009 1.89470 A42 1.88361 -0.00005 -0.00016 -0.00036 -0.00051 1.88310 A43 1.92940 0.00007 0.00028 -0.00031 -0.00003 1.92937 A44 1.91986 0.00003 -0.00037 0.00065 0.00028 1.92014 A45 1.94645 -0.00003 0.00033 -0.00055 -0.00022 1.94623 A46 1.89041 -0.00004 0.00026 -0.00028 -0.00002 1.89039 A47 1.88443 -0.00002 -0.00023 0.00033 0.00010 1.88453 A48 1.89181 -0.00001 -0.00027 0.00016 -0.00011 1.89170 A49 2.09696 0.00004 0.00042 -0.00017 0.00025 2.09721 A50 2.01614 0.00011 0.00061 0.00059 0.00120 2.01734 A51 2.16988 -0.00015 -0.00104 -0.00035 -0.00139 2.16848 A52 2.13617 -0.00006 0.00025 -0.00001 0.00025 2.13642 A53 2.08013 -0.00002 -0.00100 -0.00019 -0.00117 2.07896 A54 2.06669 0.00008 0.00071 0.00022 0.00095 2.06764 D1 1.89024 -0.00002 -0.00596 0.00153 -0.00443 1.88580 D2 -0.28855 0.00001 -0.00518 0.00093 -0.00421 -0.29276 D3 -2.32969 0.00000 -0.00542 0.00162 -0.00385 -2.33353 D4 2.96093 -0.00004 -0.00089 0.00035 -0.00054 2.96038 D5 -1.23008 0.00002 -0.00052 0.00014 -0.00037 -1.23045 D6 0.86199 0.00000 -0.00100 0.00077 -0.00023 0.86176 D7 3.10973 -0.00003 0.00107 -0.00162 -0.00055 3.10918 D8 -0.05319 0.00006 0.00054 0.00202 0.00256 -0.05063 D9 1.24862 0.00004 0.01024 0.00146 0.01170 1.26032 D10 -2.90588 0.00006 0.01050 0.00113 0.01163 -2.89425 D11 -0.87135 0.00010 0.01092 0.00129 0.01221 -0.85914 D12 -1.91780 -0.00011 0.00204 -0.00823 -0.00619 -1.92399 D13 0.21089 -0.00009 0.00229 -0.00856 -0.00627 0.20463 D14 2.24542 -0.00005 0.00272 -0.00840 -0.00568 2.23974 D15 -0.01744 -0.00011 -0.00392 -0.00543 -0.00935 -0.02680 D16 3.10242 -0.00011 -0.00379 -0.00393 -0.00772 3.09470 D17 -3.13425 0.00004 0.00428 0.00424 0.00851 -3.12573 D18 -0.01438 0.00004 0.00441 0.00574 0.01014 -0.00424 D19 0.94775 -0.00002 0.00104 -0.00147 -0.00044 0.94731 D20 3.05484 -0.00000 0.00001 -0.00052 -0.00051 3.05433 D21 -1.11941 -0.00003 0.00042 -0.00176 -0.00135 -1.12076 D22 3.00713 0.00001 0.00101 -0.00144 -0.00043 3.00670 D23 -1.16896 0.00004 -0.00002 -0.00049 -0.00050 -1.16946 D24 0.93998 0.00000 0.00039 -0.00173 -0.00134 0.93864 D25 -1.12374 0.00001 0.00138 -0.00145 -0.00007 -1.12381 D26 0.98335 0.00003 0.00035 -0.00050 -0.00013 0.98322 D27 3.09229 0.00000 0.00077 -0.00174 -0.00098 3.09131 D28 3.10498 0.00002 0.00090 0.00060 0.00151 3.10648 D29 0.99840 -0.00001 0.00080 0.00059 0.00139 0.99979 D30 -1.05393 -0.00000 0.00084 0.00065 0.00149 -1.05244 D31 1.01250 0.00007 0.00088 0.00055 0.00144 1.01394 D32 -1.09408 0.00003 0.00077 0.00054 0.00132 -1.09276 D33 3.13678 0.00004 0.00081 0.00061 0.00142 3.13820 D34 -1.09367 0.00003 0.00037 0.00027 0.00064 -1.09303 D35 3.08294 -0.00001 0.00026 0.00025 0.00052 3.08346 D36 1.03061 0.00000 0.00031 0.00032 0.00062 1.03123 D37 -0.89020 0.00000 0.00112 0.00197 0.00309 -0.88710 D38 -2.95881 -0.00003 0.00141 0.00146 0.00288 -2.95593 D39 1.23546 -0.00001 0.00145 0.00170 0.00316 1.23862 D40 1.14109 0.00001 0.00109 0.00195 0.00304 1.14413 D41 -0.92752 -0.00001 0.00138 0.00144 0.00282 -0.92470 D42 -3.01644 0.00001 0.00142 0.00168 0.00310 -3.01334 D43 -3.04523 0.00001 0.00124 0.00225 0.00349 -3.04174 D44 1.16934 -0.00002 0.00153 0.00174 0.00327 1.17261 D45 -0.91957 0.00001 0.00157 0.00198 0.00355 -0.91602 D46 0.91031 0.00002 0.00174 0.00129 0.00303 0.91334 D47 2.99722 0.00003 0.00200 0.00116 0.00316 3.00038 D48 -1.18638 0.00002 0.00162 0.00145 0.00307 -1.18331 D49 -1.12274 0.00002 0.00208 0.00146 0.00354 -1.11920 D50 0.96417 0.00003 0.00234 0.00133 0.00367 0.96784 D51 3.06376 0.00002 0.00196 0.00161 0.00357 3.06733 D52 3.07343 -0.00003 0.00187 0.00124 0.00310 3.07653 D53 -1.12285 -0.00003 0.00213 0.00111 0.00323 -1.11962 D54 0.97674 -0.00004 0.00175 0.00139 0.00314 0.97988 D55 0.35733 -0.00000 -0.00280 -0.00074 -0.00354 0.35379 D56 -2.76324 -0.00000 -0.00294 -0.00219 -0.00514 -2.76838 D57 -1.79241 -0.00001 -0.00230 -0.00180 -0.00409 -1.79650 D58 1.37020 -0.00001 -0.00244 -0.00325 -0.00569 1.36451 D59 2.39141 0.00001 -0.00253 -0.00085 -0.00338 2.38803 D60 -0.72916 0.00001 -0.00268 -0.00230 -0.00497 -0.73413 D61 3.04838 -0.00001 0.00162 -0.00176 -0.00014 3.04823 D62 0.94605 0.00002 0.00122 -0.00110 0.00011 0.94616 D63 -1.10148 -0.00003 0.00145 -0.00171 -0.00026 -1.10174 D64 0.93659 0.00001 0.00135 -0.00120 0.00015 0.93674 D65 -1.16574 0.00004 0.00095 -0.00054 0.00041 -1.16533 D66 3.06992 -0.00000 0.00118 -0.00115 0.00003 3.06996 D67 -1.11797 -0.00001 0.00056 -0.00150 -0.00094 -1.11891 D68 3.06288 0.00001 0.00016 -0.00085 -0.00068 3.06220 D69 1.01536 -0.00003 0.00039 -0.00145 -0.00106 1.01430 D70 2.98504 -0.00007 0.00062 -0.00297 -0.00235 2.98269 D71 -0.17888 0.00001 0.00009 0.00084 0.00093 -0.17795 D72 -1.17685 -0.00003 0.00098 -0.00302 -0.00205 -1.17889 D73 1.94241 0.00005 0.00045 0.00079 0.00124 1.94365 D74 0.86362 -0.00004 0.00076 -0.00309 -0.00233 0.86129 D75 -2.30030 0.00005 0.00024 0.00072 0.00096 -2.29935 Item Value Threshold Converged? Maximum Force 0.000719 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.032519 0.010000 NO RMS Displacement 0.006164 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.156986 0.000000 3 O 7.682586 9.339866 0.000000 4 O 7.462267 9.519595 2.224830 0.000000 5 O 2.600105 5.733382 5.209339 5.093130 0.000000 6 N 3.601819 5.616387 4.926149 4.243696 2.268280 7 C 2.459402 2.416364 7.221496 7.241943 3.408562 8 C 1.411560 3.752545 6.930734 6.621001 2.399109 9 C 2.813219 1.426714 8.761812 8.735954 4.635346 10 C 4.804115 6.974533 3.758415 2.802746 2.800748 11 C 5.468073 7.238020 2.440106 2.416249 3.183264 12 C 3.808156 2.845657 6.990045 6.906639 4.204016 13 C 3.005272 2.910005 6.784432 7.263017 3.372664 14 C 6.874850 8.743481 1.359557 1.205851 4.448459 15 C 2.372689 5.011256 5.500730 5.149222 1.233960 16 H 0.980040 4.850615 7.110556 7.001315 1.943903 17 H 4.613822 0.968235 10.272700 10.437945 6.463666 18 H 7.296318 8.760644 0.971770 3.018367 4.896393 19 H 3.913956 5.328487 5.572035 4.765869 3.157016 20 H 2.043989 4.010788 7.490729 6.883600 3.182608 21 H 3.084632 2.087517 9.222770 8.940010 5.037295 22 H 2.430661 2.092555 9.121960 9.154315 4.606952 23 H 5.608536 7.499968 4.043629 2.625477 3.837176 24 H 4.827191 7.586069 4.007832 2.869698 2.683574 25 H 5.706642 6.795025 2.765685 3.054747 3.729256 26 H 5.025231 7.009685 2.669462 3.175880 2.604128 27 H 2.636950 3.354214 7.184067 7.699443 3.273902 28 H 4.046689 3.294124 7.483716 7.080860 4.623361 29 H 4.599243 2.423537 7.633009 7.729926 5.148118 30 H 4.236822 3.809676 5.975928 5.962950 3.930935 31 H 3.943097 2.531281 7.393398 8.032107 4.448167 32 H 3.495407 3.880302 5.722381 6.344393 2.978571 6 7 8 9 10 6 N 0.000000 7 C 3.276223 0.000000 8 C 2.490649 1.566214 0.000000 9 C 4.638497 1.543453 2.482754 0.000000 10 C 1.460327 4.628186 3.864897 6.053967 0.000000 11 C 2.493641 4.989093 4.580071 6.519862 1.533347 12 C 3.193504 1.540142 2.567624 2.504391 4.453486 13 C 3.867578 1.538186 2.553015 2.517445 4.947243 14 C 3.830287 6.510603 6.047313 8.040452 2.524919 15 C 1.353561 2.605837 1.542850 3.899044 2.464454 16 H 3.531090 2.972976 1.909347 3.601986 4.512831 17 H 6.461712 3.249504 4.426851 1.952399 7.848302 18 H 4.832793 6.734794 6.586027 8.259988 3.885402 19 H 1.009599 3.190956 2.617880 4.426023 2.139732 20 H 2.669324 2.172988 1.101682 2.713751 4.081776 21 H 4.730420 2.172639 2.667845 1.103829 6.189177 22 H 5.093255 2.164794 2.688791 1.096011 6.468977 23 H 2.079261 5.256795 4.554282 6.628352 1.091529 24 H 2.088835 5.182311 4.154293 6.533843 1.093735 25 H 2.721185 4.732984 4.659581 6.265395 2.174820 26 H 2.770452 4.764401 4.356322 6.274810 2.158759 27 H 4.357292 2.178566 2.736081 2.795236 5.391730 28 H 3.264005 2.195560 2.760171 2.806730 4.564116 29 H 4.241777 2.167036 3.505238 2.672832 5.426762 30 H 2.685921 2.197879 2.924933 3.475725 3.713500 31 H 4.778196 2.170795 3.501219 2.715887 5.834691 32 H 3.420904 2.191807 2.875809 3.485550 4.255589 11 12 13 14 15 11 C 0.000000 12 C 4.789744 0.000000 13 C 4.864768 2.528496 0.000000 14 C 1.522482 6.240964 6.340745 0.000000 15 C 3.166689 3.171069 3.046575 4.580623 0.000000 16 H 5.043642 4.289050 3.117916 6.377486 2.194806 17 H 8.159427 3.767024 3.709719 9.671689 5.786911 18 H 2.396923 6.578206 6.132128 1.924121 5.236316 19 H 3.179373 2.738992 4.081957 4.450058 2.041419 20 H 5.065945 2.732275 3.488257 6.472208 2.165154 21 H 6.877056 2.750769 3.473651 8.371785 4.151465 22 H 6.925807 3.457164 2.732449 8.437446 4.112757 23 H 2.165048 4.810657 5.744292 2.721136 3.325594 24 H 2.156996 5.256810 5.474544 2.792779 2.695958 25 H 1.099411 4.274076 4.580279 2.140749 3.469765 26 H 1.096444 4.873318 4.377656 2.164098 2.948003 27 H 5.339445 3.484116 1.094672 6.776613 3.268681 28 H 5.191955 1.099704 3.494226 6.583613 3.449816 29 H 5.591833 1.092896 2.821473 7.005323 4.197625 30 H 3.859464 1.094984 2.740138 5.263005 2.961970 31 H 5.624331 2.801713 1.093239 7.061756 4.090093 32 H 3.928647 2.761160 1.096139 5.359008 2.782555 16 17 18 19 20 16 H 0.000000 17 H 5.359718 0.000000 18 H 6.713951 9.684146 0.000000 19 H 4.079499 6.168159 5.506384 0.000000 20 H 2.715143 4.609621 7.254426 2.465399 0.000000 21 H 4.002247 2.392652 8.815994 4.349426 2.429708 22 H 3.193032 2.272605 8.590598 5.052921 3.069446 23 H 5.432665 8.378963 4.351304 2.304349 4.551723 24 H 4.405927 8.408768 4.220665 2.879092 4.368497 25 H 5.411419 7.748118 2.550531 3.141214 5.138083 26 H 4.462696 7.898637 2.323074 3.622991 5.041812 27 H 2.600920 3.959389 6.514059 4.720460 3.759526 28 H 4.650662 4.088729 7.193714 2.536991 2.466728 29 H 5.113420 3.332743 7.151091 3.772724 3.687691 30 H 4.504166 4.761978 5.584463 2.327728 3.213129 31 H 4.137605 3.299991 6.677346 4.870193 4.316970 32 H 3.366479 4.736869 5.046823 3.785181 3.840055 21 22 23 24 25 21 H 0.000000 22 H 1.777890 0.000000 23 H 6.632200 7.155695 0.000000 24 H 6.646155 6.798343 1.762372 0.000000 25 H 6.656864 6.801101 2.552771 3.070688 0.000000 26 H 6.764376 6.534048 3.063405 2.468282 1.765195 27 H 3.779287 2.558949 6.293917 5.726691 5.241487 28 H 2.598874 3.799926 4.733083 5.336511 4.748386 29 H 3.016002 3.689498 5.746909 6.278340 4.934029 30 H 3.786814 4.321096 4.046295 4.630725 3.236237 31 H 3.746964 3.020479 6.562135 6.451195 5.174211 32 H 4.331233 3.761964 5.086467 4.831844 3.621538 26 27 28 29 30 26 H 0.000000 27 H 4.680893 0.000000 28 H 5.430590 4.338914 0.000000 29 H 5.654028 3.825212 1.765066 0.000000 30 H 4.044455 3.746619 1.781808 1.768838 0.000000 31 H 5.175811 1.773544 3.828173 2.654375 3.096864 32 H 3.407680 1.772130 3.758128 3.170511 2.518419 31 32 31 H 0.000000 32 H 1.775573 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.203478 2.017218 0.534435 2 8 0 -4.496734 -1.407175 -0.008740 3 8 0 4.771301 -1.150347 1.118497 4 8 0 4.880823 0.054580 -0.748593 5 8 0 0.319704 1.550293 0.954053 6 7 0 0.673742 0.528486 -1.039853 7 6 0 -2.313847 -0.371420 -0.040794 8 6 0 -1.653740 1.024160 -0.304687 9 6 0 -3.834807 -0.156628 -0.191762 10 6 0 2.130247 0.558204 -0.938533 11 6 0 2.672730 -0.420436 0.109859 12 6 0 -1.859479 -1.415694 -1.077655 13 6 0 -2.001617 -0.858240 1.384526 14 6 0 4.194652 -0.460239 0.098878 15 6 0 -0.127564 1.045990 -0.079527 16 1 0 -1.494041 2.211417 1.182096 17 1 0 -5.446261 -1.230130 0.058579 18 1 0 4.089502 -1.476646 1.729247 19 1 0 0.249675 0.141592 -1.870377 20 1 0 -1.861860 1.302975 -1.349987 21 1 0 -4.045845 0.249378 -1.196282 22 1 0 -4.166078 0.583278 0.545828 23 1 0 2.546370 0.322637 -1.919749 24 1 0 2.446792 1.573204 -0.681961 25 1 0 2.297799 -1.435309 -0.085498 26 1 0 2.305383 -0.128115 1.100715 27 1 0 -2.263271 -0.089773 2.118898 28 1 0 -1.981830 -1.042367 -2.104790 29 1 0 -2.473029 -2.315370 -0.985127 30 1 0 -0.813344 -1.705717 -0.934557 31 1 0 -2.580803 -1.758148 1.607864 32 1 0 -0.937723 -1.093036 1.505030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519837 0.2354284 0.2236467 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.1671451167 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067260521 A.U. after 10 cycles Convg = 0.4123D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000301145 RMS 0.000063117 Step number 25 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.52D+00 RLast= 3.60D-02 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00168 0.00231 0.00247 0.00278 0.00328 Eigenvalues --- 0.00412 0.00631 0.00803 0.01291 0.01386 Eigenvalues --- 0.01602 0.02330 0.02515 0.03125 0.04011 Eigenvalues --- 0.04371 0.04569 0.04695 0.05055 0.05194 Eigenvalues --- 0.05336 0.05415 0.05509 0.05542 0.05580 Eigenvalues --- 0.05608 0.05718 0.05954 0.06177 0.06572 Eigenvalues --- 0.08759 0.09461 0.09800 0.11370 0.12838 Eigenvalues --- 0.13075 0.13670 0.14769 0.15410 0.15894 Eigenvalues --- 0.15955 0.15997 0.16005 0.16033 0.16087 Eigenvalues --- 0.16120 0.16272 0.16492 0.17716 0.19333 Eigenvalues --- 0.21785 0.22091 0.22445 0.23029 0.23772 Eigenvalues --- 0.24913 0.25866 0.26232 0.26476 0.26740 Eigenvalues --- 0.27356 0.27947 0.28441 0.33587 0.34130 Eigenvalues --- 0.34252 0.34383 0.34441 0.34491 0.34528 Eigenvalues --- 0.34576 0.34606 0.34634 0.34687 0.34759 Eigenvalues --- 0.34817 0.36279 0.36679 0.37752 0.41448 Eigenvalues --- 0.44074 0.46522 0.50970 0.51453 0.61988 Eigenvalues --- 0.62617 0.69279 0.76581 0.93653 0.98415 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.01658 0.56815 -0.24127 -0.62074 0.28436 DIIS coeff's: -0.00800 0.09585 -0.00446 -0.10486 0.09043 DIIS coeff's: -0.04869 0.07855 -0.08833 0.00326 -0.02124 DIIS coeff's: 0.00196 -0.00058 -0.01700 0.01605 Cosine: 0.774 > 0.500 Length: 1.780 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02189959 RMS(Int)= 0.00017049 Iteration 2 RMS(Cart)= 0.00025156 RMS(Int)= 0.00001375 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66746 0.00013 -0.00063 0.00016 -0.00047 2.66699 R2 1.85201 -0.00006 -0.00048 0.00033 -0.00014 1.85187 R3 2.69610 0.00000 -0.00013 0.00010 -0.00003 2.69607 R4 1.82970 0.00001 0.00000 0.00002 0.00002 1.82972 R5 2.56919 0.00010 -0.00082 -0.00015 -0.00096 2.56823 R6 1.83638 -0.00000 0.00027 -0.00000 0.00027 1.83665 R7 2.27873 0.00004 0.00022 0.00006 0.00028 2.27901 R8 2.33185 -0.00015 0.00020 -0.00004 0.00016 2.33201 R9 2.75962 -0.00004 0.00071 0.00003 0.00074 2.76036 R10 2.55786 0.00030 -0.00051 0.00048 -0.00003 2.55783 R11 1.90787 -0.00005 0.00015 -0.00017 -0.00002 1.90785 R12 2.95971 -0.00007 0.00031 -0.00023 0.00009 2.95980 R13 2.91670 -0.00002 0.00046 -0.00057 -0.00011 2.91659 R14 2.91045 0.00004 -0.00010 0.00005 -0.00005 2.91040 R15 2.90675 0.00009 0.00005 -0.00006 -0.00001 2.90674 R16 2.91556 0.00011 0.00026 0.00018 0.00044 2.91601 R17 2.08188 0.00001 -0.00000 0.00013 0.00013 2.08201 R18 2.08594 -0.00000 -0.00003 0.00003 0.00000 2.08594 R19 2.07116 0.00002 -0.00004 0.00011 0.00007 2.07123 R20 2.89761 -0.00004 -0.00061 0.00019 -0.00042 2.89718 R21 2.06269 -0.00002 -0.00025 -0.00001 -0.00025 2.06244 R22 2.06686 -0.00001 0.00046 -0.00011 0.00035 2.06721 R23 2.87707 0.00004 0.00023 0.00015 0.00038 2.87746 R24 2.07759 -0.00001 -0.00003 -0.00003 -0.00006 2.07752 R25 2.07198 -0.00000 -0.00008 -0.00011 -0.00019 2.07179 R26 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 R27 2.06527 -0.00002 -0.00008 0.00009 0.00000 2.06528 R28 2.06922 0.00002 -0.00009 0.00010 0.00000 2.06922 R29 2.06863 0.00002 -0.00005 0.00002 -0.00002 2.06861 R30 2.06592 0.00002 0.00004 -0.00000 0.00003 2.06596 R31 2.07140 -0.00003 0.00008 -0.00004 0.00004 2.07144 A1 1.82382 0.00022 0.00102 -0.00011 0.00091 1.82474 A2 1.87930 -0.00001 -0.00009 0.00009 0.00000 1.87930 A3 1.92219 -0.00004 0.00037 -0.00039 -0.00002 1.92217 A4 2.13346 -0.00021 -0.00129 -0.00023 -0.00161 2.13185 A5 2.07580 0.00009 0.00046 -0.00007 0.00029 2.07608 A6 2.07315 0.00011 0.00069 0.00004 0.00063 2.07379 A7 1.84922 -0.00002 -0.00026 -0.00001 -0.00027 1.84895 A8 1.94593 -0.00007 -0.00018 0.00005 -0.00012 1.94580 A9 1.93113 0.00008 -0.00018 -0.00000 -0.00018 1.93095 A10 1.89571 0.00008 0.00033 0.00015 0.00047 1.89618 A11 1.91209 -0.00004 -0.00001 0.00006 0.00005 1.91214 A12 1.92767 -0.00002 0.00029 -0.00023 0.00006 1.92773 A13 1.94182 -0.00003 -0.00110 0.00044 -0.00066 1.94116 A14 1.86349 0.00011 0.00044 -0.00006 0.00038 1.86387 A15 1.88854 -0.00005 0.00103 -0.00026 0.00078 1.88931 A16 1.98770 -0.00006 -0.00048 0.00033 -0.00016 1.98754 A17 1.88153 0.00001 0.00012 -0.00019 -0.00007 1.88146 A18 1.89838 0.00002 0.00009 -0.00030 -0.00021 1.89818 A19 1.89934 0.00005 -0.00015 0.00015 -0.00000 1.89933 A20 1.92884 -0.00000 0.00012 0.00001 0.00013 1.92897 A21 1.94461 -0.00004 -0.00009 -0.00005 -0.00014 1.94447 A22 1.90562 0.00002 0.00016 -0.00000 0.00015 1.90577 A23 1.90283 -0.00001 0.00001 -0.00013 -0.00012 1.90272 A24 1.88214 -0.00001 -0.00004 0.00002 -0.00002 1.88211 A25 1.96851 -0.00017 0.00009 -0.00059 -0.00051 1.96800 A26 1.88964 0.00004 -0.00136 0.00014 -0.00121 1.88843 A27 1.90056 0.00012 0.00174 0.00055 0.00229 1.90285 A28 1.91985 0.00008 0.00003 0.00015 0.00018 1.92003 A29 1.90658 -0.00005 -0.00067 -0.00026 -0.00094 1.90564 A30 1.87635 -0.00001 0.00020 0.00005 0.00026 1.87660 A31 1.94487 0.00007 -0.00066 0.00005 -0.00061 1.94426 A32 1.92518 -0.00002 -0.00035 0.00023 -0.00013 1.92506 A33 1.90624 -0.00004 -0.00044 -0.00011 -0.00055 1.90569 A34 1.89177 -0.00001 0.00024 0.00002 0.00026 1.89203 A35 1.92666 -0.00004 0.00095 -0.00046 0.00048 1.92714 A36 1.86757 0.00003 0.00031 0.00029 0.00061 1.86817 A37 1.94528 0.00003 -0.00012 0.00013 0.00002 1.94530 A38 1.91298 0.00002 -0.00019 0.00027 0.00008 1.91306 A39 1.95354 -0.00005 0.00009 -0.00033 -0.00025 1.95329 A40 1.87138 -0.00001 -0.00001 0.00005 0.00004 1.87142 A41 1.89470 0.00001 0.00010 0.00005 0.00015 1.89485 A42 1.88310 0.00001 0.00015 -0.00017 -0.00003 1.88307 A43 1.92937 0.00009 0.00021 -0.00000 0.00020 1.92957 A44 1.92014 0.00002 -0.00031 0.00046 0.00015 1.92029 A45 1.94623 -0.00001 0.00014 -0.00035 -0.00020 1.94603 A46 1.89039 -0.00006 0.00035 -0.00037 -0.00002 1.89037 A47 1.88453 -0.00003 -0.00003 0.00018 0.00014 1.88468 A48 1.89170 -0.00001 -0.00036 0.00007 -0.00028 1.89141 A49 2.09721 0.00004 0.00021 -0.00008 0.00013 2.09734 A50 2.01734 -0.00007 0.00022 0.00004 0.00026 2.01760 A51 2.16848 0.00003 -0.00045 0.00001 -0.00044 2.16804 A52 2.13642 -0.00021 -0.00072 -0.00039 -0.00112 2.13530 A53 2.07896 0.00025 0.00021 0.00025 0.00046 2.07941 A54 2.06764 -0.00003 0.00054 0.00014 0.00067 2.06831 D1 1.88580 0.00007 0.00920 0.00050 0.00970 1.89550 D2 -0.29276 0.00009 0.01023 -0.00015 0.01006 -0.28270 D3 -2.33353 0.00004 0.00934 0.00036 0.00971 -2.32383 D4 2.96038 -0.00002 0.00287 -0.00018 0.00269 2.96308 D5 -1.23045 0.00003 0.00304 -0.00008 0.00296 -1.22750 D6 0.86176 -0.00001 0.00301 -0.00008 0.00293 0.86469 D7 3.10918 0.00005 -0.00037 0.00151 0.00114 3.11032 D8 -0.05063 -0.00001 -0.00138 -0.00021 -0.00160 -0.05222 D9 1.26032 -0.00004 -0.02688 0.00198 -0.02490 1.23543 D10 -2.89425 -0.00002 -0.02774 0.00188 -0.02585 -2.92010 D11 -0.85914 0.00005 -0.02728 0.00232 -0.02497 -0.88411 D12 -1.92399 -0.00011 -0.03580 -0.00529 -0.04108 -1.96507 D13 0.20463 -0.00010 -0.03666 -0.00538 -0.04204 0.16259 D14 2.23974 -0.00003 -0.03620 -0.00495 -0.04116 2.19858 D15 -0.02680 -0.00008 -0.00465 -0.00351 -0.00815 -0.03495 D16 3.09470 -0.00006 -0.00397 -0.00369 -0.00766 3.08703 D17 -3.12573 -0.00000 0.00427 0.00375 0.00802 -3.11771 D18 -0.00424 0.00002 0.00495 0.00357 0.00851 0.00427 D19 0.94731 -0.00006 0.00015 -0.00025 -0.00011 0.94720 D20 3.05433 0.00001 -0.00045 0.00023 -0.00022 3.05412 D21 -1.12076 0.00000 -0.00056 -0.00007 -0.00063 -1.12138 D22 3.00670 -0.00002 0.00029 -0.00005 0.00024 3.00694 D23 -1.16946 0.00006 -0.00031 0.00043 0.00012 -1.16933 D24 0.93864 0.00005 -0.00041 0.00013 -0.00029 0.93835 D25 -1.12381 -0.00004 0.00041 -0.00032 0.00009 -1.12372 D26 0.98322 0.00003 -0.00019 0.00017 -0.00002 0.98320 D27 3.09131 0.00002 -0.00029 -0.00014 -0.00043 3.09088 D28 3.10648 -0.00000 0.00199 0.00100 0.00299 3.10947 D29 0.99979 -0.00004 0.00183 0.00090 0.00274 1.00252 D30 -1.05244 -0.00003 0.00179 0.00096 0.00274 -1.04970 D31 1.01394 0.00005 0.00217 0.00087 0.00303 1.01697 D32 -1.09276 0.00002 0.00201 0.00077 0.00278 -1.08998 D33 3.13820 0.00003 0.00197 0.00082 0.00279 3.14099 D34 -1.09303 0.00006 0.00162 0.00103 0.00264 -1.09039 D35 3.08346 0.00002 0.00147 0.00093 0.00239 3.08585 D36 1.03123 0.00003 0.00142 0.00098 0.00240 1.03363 D37 -0.88710 0.00001 -0.00019 -0.00099 -0.00118 -0.88828 D38 -2.95593 -0.00000 0.00002 -0.00131 -0.00129 -2.95723 D39 1.23862 0.00000 -0.00009 -0.00106 -0.00115 1.23747 D40 1.14413 -0.00000 -0.00041 -0.00088 -0.00129 1.14284 D41 -0.92470 -0.00002 -0.00020 -0.00120 -0.00140 -0.92611 D42 -3.01334 -0.00001 -0.00031 -0.00095 -0.00126 -3.01460 D43 -3.04174 -0.00002 -0.00004 -0.00085 -0.00090 -3.04264 D44 1.17261 -0.00003 0.00017 -0.00118 -0.00101 1.17160 D45 -0.91602 -0.00003 0.00006 -0.00093 -0.00087 -0.91689 D46 0.91334 0.00002 0.00003 -0.00155 -0.00152 0.91182 D47 3.00038 0.00002 0.00041 -0.00172 -0.00131 2.99907 D48 -1.18331 0.00001 -0.00016 -0.00154 -0.00170 -1.18502 D49 -1.11920 0.00002 0.00046 -0.00158 -0.00111 -1.12031 D50 0.96784 0.00002 0.00083 -0.00174 -0.00091 0.96693 D51 3.06733 0.00001 0.00027 -0.00157 -0.00130 3.06603 D52 3.07653 -0.00004 -0.00011 -0.00165 -0.00177 3.07477 D53 -1.11962 -0.00004 0.00026 -0.00182 -0.00156 -1.12118 D54 0.97988 -0.00005 -0.00031 -0.00164 -0.00195 0.97793 D55 0.35379 0.00003 -0.00412 -0.00023 -0.00434 0.34945 D56 -2.76838 0.00002 -0.00474 -0.00005 -0.00479 -2.77317 D57 -1.79650 0.00003 -0.00271 -0.00096 -0.00367 -1.80017 D58 1.36451 0.00002 -0.00333 -0.00078 -0.00412 1.36039 D59 2.38803 0.00005 -0.00262 -0.00072 -0.00333 2.38470 D60 -0.73413 0.00003 -0.00324 -0.00054 -0.00378 -0.73792 D61 3.04823 0.00001 0.00105 -0.00209 -0.00103 3.04720 D62 0.94616 -0.00001 0.00142 -0.00229 -0.00087 0.94529 D63 -1.10174 -0.00002 0.00151 -0.00272 -0.00121 -1.10294 D64 0.93674 0.00002 0.00271 -0.00198 0.00073 0.93748 D65 -1.16533 -0.00001 0.00307 -0.00218 0.00089 -1.16444 D66 3.06996 -0.00001 0.00316 -0.00261 0.00056 3.07052 D67 -1.11891 0.00002 0.00285 -0.00197 0.00088 -1.11803 D68 3.06220 -0.00001 0.00322 -0.00218 0.00104 3.06324 D69 1.01430 -0.00001 0.00331 -0.00260 0.00071 1.01501 D70 2.98269 0.00001 -0.00382 0.00009 -0.00373 2.97896 D71 -0.17795 -0.00005 -0.00487 -0.00172 -0.00659 -0.18454 D72 -1.17889 0.00003 -0.00451 0.00041 -0.00410 -1.18300 D73 1.94365 -0.00003 -0.00556 -0.00139 -0.00696 1.93669 D74 0.86129 0.00004 -0.00347 0.00052 -0.00295 0.85834 D75 -2.29935 -0.00002 -0.00452 -0.00129 -0.00580 -2.30515 Item Value Threshold Converged? Maximum Force 0.000301 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.089354 0.010000 NO RMS Displacement 0.021925 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.154784 0.000000 3 O 7.658483 9.357653 0.000000 4 O 7.457909 9.523140 2.224590 0.000000 5 O 2.600419 5.734616 5.173951 5.085501 0.000000 6 N 3.603078 5.615716 4.925662 4.243046 2.267640 7 C 2.458687 2.416300 7.229774 7.243221 3.410623 8 C 1.411312 3.752413 6.923009 6.619521 2.399705 9 C 2.812010 1.426698 8.768761 8.737017 4.636687 10 C 4.803294 6.977253 3.757338 2.802216 2.797998 11 C 5.450543 7.248983 2.440058 2.416280 3.152223 12 C 3.807517 2.847911 7.019431 6.911687 4.205695 13 C 3.004244 2.908415 6.787038 7.262727 3.375589 14 C 6.860261 8.754007 1.359047 1.205999 4.425165 15 C 2.373020 5.011210 5.485764 5.146034 1.234044 16 H 0.979965 4.853801 7.077041 6.993400 1.943544 17 H 4.611977 0.968245 10.288163 10.440920 6.465207 18 H 7.264641 8.784088 0.971911 3.018295 4.849985 19 H 3.915477 5.331331 5.587523 4.767782 3.156807 20 H 2.044389 4.011730 7.488215 6.883085 3.182215 21 H 3.085894 2.087599 9.232203 8.942178 5.039370 22 H 2.427554 2.092473 9.116812 9.152244 4.607078 23 H 5.613284 7.492946 4.043395 2.623480 3.838238 24 H 4.834106 7.594102 4.004245 2.869992 2.701435 25 H 5.683851 6.802290 2.767728 3.052759 3.687864 26 H 4.999483 7.030598 2.668965 3.177595 2.561817 27 H 2.635455 3.352825 7.170112 7.695147 3.275215 28 H 4.046532 3.296391 7.515643 7.087775 4.625028 29 H 4.598731 2.427071 7.669179 7.735374 5.149808 30 H 4.235584 3.811864 6.011488 5.968347 3.931950 31 H 3.941582 2.529107 7.406219 8.034158 4.451315 32 H 3.495644 3.878611 5.726611 6.344366 2.983157 6 7 8 9 10 6 N 0.000000 7 C 3.274759 0.000000 8 C 2.491336 1.566260 0.000000 9 C 4.637858 1.543396 2.482494 0.000000 10 C 1.460720 4.629795 3.865021 6.055175 0.000000 11 C 2.493353 4.994207 4.574000 6.524041 1.533123 12 C 3.191095 1.540117 2.567533 2.504750 4.456222 13 C 3.864515 1.538179 2.552886 2.517436 4.948581 14 C 3.830011 6.515476 6.042605 8.044525 2.524376 15 C 1.353545 2.605937 1.543084 3.898976 2.463692 16 H 3.530529 2.977105 1.909718 3.605299 4.509502 17 H 6.461012 3.249647 4.426592 1.952392 7.850506 18 H 4.832483 6.745960 6.575938 8.269257 3.884369 19 H 1.009588 3.192134 2.619421 4.427613 2.140253 20 H 2.671237 2.173025 1.101751 2.713750 4.081632 21 H 4.731413 2.172704 2.669000 1.103831 6.190901 22 H 5.091695 2.164684 2.686991 1.096048 6.468270 23 H 2.078621 5.250281 4.555619 6.624331 1.091394 24 H 2.090973 5.190973 4.158560 6.539164 1.093921 25 H 2.720182 4.732042 4.650833 6.266842 2.174507 26 H 2.770005 4.777923 4.347824 6.283799 2.158083 27 H 4.353827 2.178699 2.735413 2.795948 5.390834 28 H 3.264091 2.195550 2.760543 2.806575 4.567780 29 H 4.238676 2.167071 3.505323 2.674026 5.429316 30 H 2.681101 2.197682 2.924066 3.475942 3.715924 31 H 4.775456 2.170912 3.501144 2.715632 5.837314 32 H 3.417106 2.191669 2.876300 3.485413 4.257466 11 12 13 14 15 11 C 0.000000 12 C 4.810849 0.000000 13 C 4.864045 2.528520 0.000000 14 C 1.522684 6.258842 6.341521 0.000000 15 C 3.152878 3.170858 3.046334 4.570743 0.000000 16 H 5.018528 4.291926 3.124558 6.356193 2.194234 17 H 8.168634 3.768422 3.709681 9.680727 5.786919 18 H 2.396904 6.617247 6.136062 1.923764 5.216902 19 H 3.194214 2.739577 4.082286 4.460549 2.041766 20 H 5.064880 2.731994 3.488187 6.470968 2.165257 21 H 6.883894 2.749991 3.473769 8.377887 4.152585 22 H 6.921221 3.457393 2.733492 8.433793 4.111459 23 H 2.164881 4.799355 5.733450 2.720801 3.326573 24 H 2.156245 5.261339 5.492300 2.790932 2.705385 25 H 1.099379 4.297053 4.561322 2.141094 3.449859 26 H 1.096345 4.906818 4.392850 2.164549 2.930892 27 H 5.326900 3.484156 1.094659 6.767135 3.267330 28 H 5.216019 1.099703 3.494284 6.604121 3.450496 29 H 5.615772 1.092897 2.821083 7.026351 4.197184 30 H 3.885881 1.094985 2.740323 5.284486 2.960693 31 H 5.630404 2.802629 1.093256 7.068613 4.090180 32 H 3.928368 2.760167 1.096158 5.360580 2.783006 16 17 18 19 20 16 H 0.000000 17 H 5.363291 0.000000 18 H 6.670505 9.704462 0.000000 19 H 4.079206 6.170330 5.526550 0.000000 20 H 2.713310 4.609791 7.251249 2.467135 0.000000 21 H 4.005529 2.391639 8.828157 4.351599 2.431082 22 H 3.195276 2.273413 8.584246 5.053213 3.067513 23 H 5.434998 8.372773 4.351657 2.300673 4.556569 24 H 4.414313 8.415735 4.216454 2.870700 4.363529 25 H 5.378781 7.754181 2.554358 3.165323 5.141989 26 H 4.427784 7.916238 2.321276 3.637336 5.034962 27 H 2.607705 3.960041 6.495795 4.720107 3.759207 28 H 4.652244 4.089402 7.234786 2.539168 2.466845 29 H 5.117298 3.335452 7.199621 3.772994 3.687921 30 H 4.506250 4.763646 5.632277 2.326222 3.211864 31 H 4.144082 3.299662 6.695039 4.871231 4.317039 32 H 3.373945 4.736560 5.053171 3.784779 3.840235 21 22 23 24 25 21 H 0.000000 22 H 1.777906 0.000000 23 H 6.631678 7.152558 0.000000 24 H 6.646569 6.804088 1.762579 0.000000 25 H 6.666486 6.791265 2.552185 3.070128 0.000000 26 H 6.772314 6.531309 3.062849 2.467075 1.765485 27 H 3.780594 2.560837 6.285064 5.744633 5.209340 28 H 2.597486 3.799155 4.726920 5.334732 4.781948 29 H 3.015627 3.691118 5.732542 6.284024 4.958986 30 H 3.785983 4.321122 4.029533 4.636886 3.264108 31 H 3.746375 3.021657 6.549449 6.469766 5.162462 32 H 4.331175 3.762959 5.072701 4.854223 3.595222 26 27 28 29 30 26 H 0.000000 27 H 4.677923 0.000000 28 H 5.460777 4.338992 0.000000 29 H 5.693978 3.825373 1.765093 0.000000 30 H 4.087867 3.746257 1.781903 1.768822 0.000000 31 H 5.201733 1.773538 3.828748 2.654882 3.098582 32 H 3.431004 1.772228 3.757623 3.168434 2.517443 31 32 31 H 0.000000 32 H 1.775420 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.189069 2.019142 0.530271 2 8 0 -4.508396 -1.388444 0.009395 3 8 0 4.775542 -1.105932 1.147087 4 8 0 4.877745 0.020655 -0.768417 5 8 0 0.334128 1.539760 0.937510 6 7 0 0.671710 0.503246 -1.050924 7 6 0 -2.318110 -0.369230 -0.039087 8 6 0 -1.649597 1.021185 -0.309284 9 6 0 -3.838118 -0.143860 -0.183493 10 6 0 2.129161 0.532389 -0.957708 11 6 0 2.673319 -0.409708 0.122484 12 6 0 -1.875380 -1.418945 -1.075451 13 6 0 -2.002632 -0.854609 1.386001 14 6 0 4.195214 -0.455300 0.104539 15 6 0 -0.122082 1.032797 -0.090947 16 1 0 -1.472802 2.217052 1.169116 17 1 0 -5.456464 -1.204213 0.078121 18 1 0 4.096376 -1.404085 1.775140 19 1 0 0.242645 0.120708 -1.880885 20 1 0 -1.860202 1.298718 -1.354500 21 1 0 -4.051367 0.258748 -1.188916 22 1 0 -4.160042 0.602170 0.552119 23 1 0 2.538556 0.259572 -1.931929 24 1 0 2.452157 1.554450 -0.739239 25 1 0 2.293629 -1.429451 -0.034336 26 1 0 2.312113 -0.079773 1.103629 27 1 0 -2.254137 -0.082102 2.119660 28 1 0 -2.000797 -1.047638 -2.102947 29 1 0 -2.493702 -2.314755 -0.977330 30 1 0 -0.830261 -1.714714 -0.936742 31 1 0 -2.587840 -1.749228 1.614911 32 1 0 -0.940086 -1.097950 1.501507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596187 0.2349394 0.2238563 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.3722929346 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067261617 A.U. after 11 cycles Convg = 0.7408D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000410841 RMS 0.000077228 Step number 26 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.24D-01 RLast= 8.96D-02 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00152 0.00231 0.00249 0.00271 0.00328 Eigenvalues --- 0.00411 0.00635 0.00787 0.01286 0.01368 Eigenvalues --- 0.01542 0.02315 0.02686 0.03079 0.04009 Eigenvalues --- 0.04359 0.04575 0.04689 0.05045 0.05201 Eigenvalues --- 0.05335 0.05417 0.05507 0.05544 0.05586 Eigenvalues --- 0.05610 0.05703 0.05948 0.06175 0.06589 Eigenvalues --- 0.08802 0.09448 0.09784 0.11374 0.12860 Eigenvalues --- 0.13063 0.13666 0.14782 0.15338 0.15870 Eigenvalues --- 0.15962 0.15991 0.16008 0.16032 0.16092 Eigenvalues --- 0.16127 0.16216 0.16513 0.17606 0.19361 Eigenvalues --- 0.21841 0.22127 0.22618 0.23034 0.23924 Eigenvalues --- 0.25080 0.25873 0.26357 0.26485 0.27244 Eigenvalues --- 0.27338 0.28330 0.28475 0.33652 0.34135 Eigenvalues --- 0.34254 0.34378 0.34437 0.34498 0.34527 Eigenvalues --- 0.34582 0.34612 0.34658 0.34704 0.34761 Eigenvalues --- 0.34808 0.36310 0.36921 0.37863 0.41451 Eigenvalues --- 0.44399 0.46571 0.50877 0.51454 0.62411 Eigenvalues --- 0.64642 0.69541 0.77807 0.93555 0.98417 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.417 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.88320 0.29965 -0.27529 0.07797 0.01327 DIIS coeff's: 0.04560 -0.06011 0.01357 -0.01407 0.01621 Cosine: 0.956 > 0.500 Length: 1.215 GDIIS step was calculated using 10 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00914500 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00005090 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66699 0.00023 -0.00009 0.00016 0.00007 2.66706 R2 1.85187 -0.00001 0.00013 -0.00022 -0.00010 1.85177 R3 2.69607 0.00001 0.00002 0.00000 0.00003 2.69609 R4 1.82972 -0.00000 -0.00000 -0.00001 -0.00001 1.82971 R5 2.56823 0.00039 -0.00036 0.00044 0.00008 2.56830 R6 1.83665 -0.00013 0.00001 0.00001 0.00002 1.83667 R7 2.27901 -0.00002 -0.00000 -0.00002 -0.00002 2.27899 R8 2.33201 -0.00008 -0.00006 -0.00016 -0.00022 2.33178 R9 2.76036 0.00003 -0.00010 0.00001 -0.00009 2.76027 R10 2.55783 0.00033 0.00006 0.00051 0.00057 2.55840 R11 1.90785 -0.00009 0.00005 -0.00005 -0.00000 1.90784 R12 2.95980 -0.00004 0.00010 -0.00010 -0.00000 2.95980 R13 2.91659 -0.00001 -0.00002 0.00006 0.00004 2.91663 R14 2.91040 0.00003 -0.00005 0.00008 0.00004 2.91044 R15 2.90674 0.00008 -0.00007 0.00022 0.00015 2.90689 R16 2.91601 -0.00005 0.00014 -0.00002 0.00012 2.91613 R17 2.08201 0.00002 0.00003 0.00006 0.00008 2.08209 R18 2.08594 0.00000 -0.00001 0.00001 0.00000 2.08594 R19 2.07123 -0.00000 -0.00002 0.00002 0.00000 2.07123 R20 2.89718 0.00005 0.00006 -0.00006 0.00001 2.89719 R21 2.06244 0.00004 0.00012 0.00002 0.00014 2.06257 R22 2.06721 0.00004 -0.00016 0.00008 -0.00008 2.06713 R23 2.87746 -0.00010 0.00018 0.00001 0.00018 2.87764 R24 2.07752 -0.00001 0.00003 -0.00004 -0.00000 2.07752 R25 2.07179 -0.00008 0.00010 -0.00008 0.00003 2.07182 R26 2.07814 -0.00001 0.00001 -0.00005 -0.00004 2.07809 R27 2.06528 -0.00001 0.00002 -0.00002 -0.00000 2.06527 R28 2.06922 -0.00000 0.00000 -0.00001 -0.00000 2.06922 R29 2.06861 0.00003 -0.00001 0.00005 0.00003 2.06864 R30 2.06596 -0.00001 0.00001 -0.00002 -0.00001 2.06595 R31 2.07144 -0.00002 0.00000 -0.00001 -0.00000 2.07144 A1 1.82474 0.00012 -0.00008 0.00043 0.00035 1.82508 A2 1.87930 -0.00002 0.00000 -0.00008 -0.00008 1.87922 A3 1.92217 -0.00002 0.00015 0.00001 0.00016 1.92233 A4 2.13185 0.00041 0.00066 0.00003 0.00065 2.13250 A5 2.07608 -0.00021 -0.00022 -0.00016 -0.00041 2.07568 A6 2.07379 -0.00021 -0.00042 -0.00013 -0.00058 2.07320 A7 1.84895 0.00001 -0.00008 0.00025 0.00017 1.84912 A8 1.94580 -0.00004 0.00013 -0.00034 -0.00021 1.94559 A9 1.93095 0.00004 0.00000 0.00005 0.00005 1.93100 A10 1.89618 0.00002 -0.00012 0.00010 -0.00003 1.89616 A11 1.91214 -0.00001 -0.00004 0.00023 0.00018 1.91232 A12 1.92773 -0.00001 0.00010 -0.00025 -0.00015 1.92758 A13 1.94116 0.00000 0.00006 -0.00007 -0.00001 1.94115 A14 1.86387 0.00001 0.00023 -0.00044 -0.00021 1.86367 A15 1.88931 -0.00002 0.00003 0.00005 0.00008 1.88939 A16 1.98754 0.00005 -0.00006 0.00051 0.00045 1.98799 A17 1.88146 -0.00001 -0.00010 0.00010 -0.00001 1.88145 A18 1.89818 -0.00003 -0.00015 -0.00017 -0.00032 1.89785 A19 1.89933 0.00003 -0.00003 0.00018 0.00015 1.89949 A20 1.92897 -0.00001 0.00003 -0.00018 -0.00015 1.92882 A21 1.94447 -0.00002 0.00002 -0.00008 -0.00006 1.94441 A22 1.90577 -0.00000 -0.00004 0.00011 0.00007 1.90584 A23 1.90272 0.00002 -0.00001 0.00011 0.00010 1.90281 A24 1.88211 -0.00001 0.00003 -0.00013 -0.00010 1.88201 A25 1.96800 0.00010 -0.00011 0.00003 -0.00008 1.96792 A26 1.88843 0.00003 0.00060 0.00020 0.00080 1.88923 A27 1.90285 -0.00004 -0.00095 0.00025 -0.00071 1.90215 A28 1.92003 -0.00014 -0.00012 -0.00034 -0.00046 1.91957 A29 1.90564 0.00005 0.00049 -0.00016 0.00033 1.90597 A30 1.87660 0.00000 0.00009 0.00003 0.00012 1.87672 A31 1.94426 -0.00004 0.00010 -0.00021 -0.00011 1.94415 A32 1.92506 0.00002 0.00018 0.00013 0.00031 1.92537 A33 1.90569 0.00003 0.00039 -0.00003 0.00035 1.90605 A34 1.89203 -0.00002 -0.00012 -0.00001 -0.00012 1.89191 A35 1.92714 0.00002 -0.00019 -0.00000 -0.00020 1.92694 A36 1.86817 -0.00001 -0.00038 0.00014 -0.00024 1.86793 A37 1.94530 0.00002 -0.00002 0.00011 0.00009 1.94539 A38 1.91306 -0.00001 0.00003 -0.00012 -0.00009 1.91297 A39 1.95329 -0.00001 -0.00001 -0.00001 -0.00002 1.95327 A40 1.87142 -0.00000 0.00001 0.00006 0.00007 1.87149 A41 1.89485 -0.00001 0.00003 -0.00002 0.00001 1.89486 A42 1.88307 0.00001 -0.00003 -0.00003 -0.00006 1.88301 A43 1.92957 0.00004 -0.00010 0.00034 0.00024 1.92982 A44 1.92029 -0.00001 0.00004 -0.00008 -0.00004 1.92025 A45 1.94603 -0.00000 -0.00003 -0.00004 -0.00007 1.94596 A46 1.89037 -0.00002 0.00005 -0.00013 -0.00008 1.89029 A47 1.88468 -0.00002 0.00006 -0.00012 -0.00006 1.88462 A48 1.89141 0.00000 -0.00002 0.00002 -0.00001 1.89141 A49 2.09734 -0.00001 0.00002 0.00005 0.00007 2.09741 A50 2.01760 -0.00009 0.00014 -0.00022 -0.00008 2.01751 A51 2.16804 0.00010 -0.00013 0.00018 0.00005 2.16809 A52 2.13530 0.00024 0.00047 0.00014 0.00061 2.13591 A53 2.07941 -0.00004 -0.00028 0.00015 -0.00013 2.07928 A54 2.06831 -0.00021 -0.00020 -0.00027 -0.00048 2.06783 D1 1.89550 0.00003 -0.00001 0.00157 0.00156 1.89706 D2 -0.28270 -0.00004 -0.00013 0.00127 0.00114 -0.28156 D3 -2.32383 -0.00000 -0.00008 0.00167 0.00159 -2.32224 D4 2.96308 -0.00000 -0.00091 0.00002 -0.00090 2.96218 D5 -1.22750 0.00001 -0.00096 0.00015 -0.00081 -1.22830 D6 0.86469 -0.00002 -0.00089 -0.00019 -0.00108 0.86361 D7 3.11032 -0.00004 -0.00014 0.00007 -0.00007 3.11025 D8 -0.05222 0.00004 0.00112 0.00047 0.00159 -0.05063 D9 1.23543 0.00018 0.01697 0.00152 0.01850 1.25392 D10 -2.92010 0.00009 0.01717 0.00125 0.01842 -2.90167 D11 -0.88411 0.00008 0.01709 0.00153 0.01862 -0.86548 D12 -1.96507 0.00007 0.01589 -0.00386 0.01204 -1.95303 D13 0.16259 -0.00002 0.01609 -0.00413 0.01196 0.17456 D14 2.19858 -0.00003 0.01601 -0.00385 0.01216 2.21075 D15 -0.03495 0.00002 0.00050 -0.00326 -0.00276 -0.03770 D16 3.08703 -0.00001 0.00015 -0.00253 -0.00239 3.08465 D17 -3.11771 0.00014 0.00158 0.00211 0.00369 -3.11402 D18 0.00427 0.00010 0.00122 0.00284 0.00406 0.00833 D19 0.94720 -0.00002 -0.00035 -0.00123 -0.00157 0.94563 D20 3.05412 0.00002 -0.00005 -0.00148 -0.00153 3.05258 D21 -1.12138 0.00000 -0.00035 -0.00130 -0.00166 -1.12304 D22 3.00694 -0.00002 -0.00047 -0.00114 -0.00161 3.00532 D23 -1.16933 0.00002 -0.00017 -0.00140 -0.00157 -1.17091 D24 0.93835 0.00001 -0.00048 -0.00122 -0.00170 0.93665 D25 -1.12372 -0.00003 -0.00025 -0.00167 -0.00192 -1.12564 D26 0.98320 0.00001 0.00004 -0.00192 -0.00188 0.98132 D27 3.09088 -0.00001 -0.00026 -0.00175 -0.00201 3.08888 D28 3.10947 -0.00003 -0.00036 -0.00094 -0.00130 3.10817 D29 1.00252 -0.00003 -0.00036 -0.00089 -0.00125 1.00127 D30 -1.04970 -0.00003 -0.00036 -0.00086 -0.00122 -1.05092 D31 1.01697 0.00001 -0.00041 -0.00072 -0.00113 1.01584 D32 -1.08998 0.00000 -0.00041 -0.00068 -0.00108 -1.09106 D33 3.14099 0.00000 -0.00041 -0.00065 -0.00106 3.13993 D34 -1.09039 0.00002 -0.00043 -0.00062 -0.00104 -1.09143 D35 3.08585 0.00002 -0.00042 -0.00057 -0.00099 3.08486 D36 1.03363 0.00002 -0.00043 -0.00054 -0.00097 1.03266 D37 -0.88828 0.00001 0.00107 -0.00213 -0.00106 -0.88934 D38 -2.95723 0.00000 0.00105 -0.00219 -0.00114 -2.95837 D39 1.23747 0.00000 0.00108 -0.00208 -0.00100 1.23647 D40 1.14284 0.00000 0.00097 -0.00196 -0.00099 1.14185 D41 -0.92611 -0.00000 0.00096 -0.00203 -0.00107 -0.92718 D42 -3.01460 -0.00000 0.00099 -0.00191 -0.00093 -3.01553 D43 -3.04264 -0.00002 0.00090 -0.00177 -0.00087 -3.04351 D44 1.17160 -0.00002 0.00089 -0.00184 -0.00095 1.17065 D45 -0.91689 -0.00002 0.00092 -0.00173 -0.00081 -0.91770 D46 0.91182 0.00002 -0.00011 0.00050 0.00040 0.91222 D47 2.99907 0.00001 -0.00008 0.00051 0.00043 2.99949 D48 -1.18502 0.00001 -0.00011 0.00045 0.00035 -1.18467 D49 -1.12031 -0.00000 0.00001 0.00004 0.00005 -1.12026 D50 0.96693 -0.00001 0.00004 0.00004 0.00008 0.96701 D51 3.06603 -0.00001 0.00001 -0.00001 0.00000 3.06603 D52 3.07477 -0.00001 0.00013 -0.00007 0.00006 3.07483 D53 -1.12118 -0.00001 0.00015 -0.00007 0.00009 -1.12109 D54 0.97793 -0.00001 0.00013 -0.00012 0.00001 0.97794 D55 0.34945 0.00002 -0.00113 -0.00035 -0.00149 0.34796 D56 -2.77317 0.00005 -0.00080 -0.00106 -0.00186 -2.77503 D57 -1.80017 -0.00002 -0.00134 -0.00028 -0.00162 -1.80179 D58 1.36039 0.00001 -0.00100 -0.00098 -0.00199 1.35841 D59 2.38470 -0.00002 -0.00106 -0.00061 -0.00167 2.38303 D60 -0.73792 0.00001 -0.00072 -0.00132 -0.00204 -0.73996 D61 3.04720 -0.00004 0.00051 -0.00142 -0.00091 3.04629 D62 0.94529 -0.00000 0.00047 -0.00136 -0.00089 0.94440 D63 -1.10294 -0.00002 0.00060 -0.00159 -0.00099 -1.10394 D64 0.93748 -0.00004 -0.00009 -0.00146 -0.00156 0.93592 D65 -1.16444 -0.00001 -0.00013 -0.00140 -0.00153 -1.16597 D66 3.07052 -0.00002 -0.00001 -0.00163 -0.00164 3.06888 D67 -1.11803 0.00001 -0.00043 -0.00120 -0.00163 -1.11966 D68 3.06324 0.00005 -0.00047 -0.00114 -0.00161 3.06163 D69 1.01501 0.00003 -0.00034 -0.00137 -0.00171 1.01330 D70 2.97896 -0.00003 0.00142 -0.00085 0.00058 2.97954 D71 -0.18454 0.00005 0.00274 -0.00043 0.00231 -0.18223 D72 -1.18300 -0.00004 0.00163 -0.00082 0.00081 -1.18219 D73 1.93669 0.00004 0.00295 -0.00041 0.00254 1.93924 D74 0.85834 -0.00005 0.00100 -0.00066 0.00034 0.85868 D75 -2.30515 0.00003 0.00232 -0.00025 0.00207 -2.30308 Item Value Threshold Converged? Maximum Force 0.000411 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.034957 0.010000 NO RMS Displacement 0.009149 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.154809 0.000000 3 O 7.674511 9.361676 0.000000 4 O 7.460925 9.526884 2.224661 0.000000 5 O 2.599756 5.735639 5.194963 5.091478 0.000000 6 N 3.603398 5.615202 4.925634 4.242795 2.268190 7 C 2.458709 2.416457 7.235567 7.246628 3.411602 8 C 1.411350 3.752605 6.931974 6.621317 2.399575 9 C 2.811346 1.426712 8.775064 8.740009 4.636760 10 C 4.803815 6.977933 3.757383 2.801995 2.799698 11 C 5.462428 7.251586 2.440111 2.416387 3.170464 12 C 3.807334 2.847415 7.017652 6.914761 4.207809 13 C 3.005448 2.909470 6.796093 7.267640 3.376726 14 C 6.870209 8.757510 1.359088 1.205987 4.439738 15 C 2.372920 5.011769 5.496256 5.148689 1.233927 16 H 0.979913 4.854677 7.097745 6.997864 1.942905 17 H 4.611557 0.968239 10.292935 10.444471 6.465523 18 H 7.285954 8.787701 0.971921 3.018429 4.877142 19 H 3.914808 5.330901 5.582468 4.766042 3.156932 20 H 2.044512 4.012132 7.492698 6.881913 3.181529 21 H 3.083727 2.087506 9.236715 8.944020 5.038814 22 H 2.427743 2.092440 9.127222 9.155721 4.606709 23 H 5.610606 7.497882 4.042342 2.622349 3.837829 24 H 4.828402 7.589838 4.005274 2.870439 2.691141 25 H 5.699589 6.808989 2.767313 3.053575 3.711419 26 H 5.017047 7.030303 2.668937 3.177072 2.586998 27 H 2.637402 3.354225 7.183987 7.700093 3.275331 28 H 4.046163 3.294785 7.512719 7.090384 4.627590 29 H 4.598616 2.426820 7.664861 7.738474 5.151544 30 H 4.235446 3.811903 6.007372 5.971486 3.934487 31 H 3.942620 2.530426 7.412823 8.039440 4.452583 32 H 3.497057 3.879497 5.735425 6.349838 2.985235 6 7 8 9 10 6 N 0.000000 7 C 3.274050 0.000000 8 C 2.491297 1.566259 0.000000 9 C 4.637927 1.543415 2.482669 0.000000 10 C 1.460672 4.630342 3.865219 6.055911 0.000000 11 C 2.493250 4.998434 4.581107 6.528547 1.533126 12 C 3.190797 1.540137 2.567366 2.504759 4.457429 13 C 3.862073 1.538259 2.552997 2.517681 4.948130 14 C 3.829908 6.519924 6.048321 8.049044 2.524361 15 C 1.353849 2.606373 1.543149 3.899316 2.464356 16 H 3.530919 2.977984 1.909958 3.605113 4.510353 17 H 6.460761 3.249668 4.426750 1.952350 7.851193 18 H 4.832658 6.752409 6.587809 8.276668 3.884637 19 H 1.009587 3.191418 2.618641 4.427757 2.139961 20 H 2.671329 2.173051 1.101795 2.714819 4.080938 21 H 4.732372 2.172777 2.668662 1.103834 6.191945 22 H 5.092060 2.164773 2.687904 1.096048 6.469100 23 H 2.079218 5.254039 4.554611 6.627121 1.091467 24 H 2.090387 5.186093 4.154256 6.535247 1.093876 25 H 2.719980 4.740941 4.660838 6.274974 2.174731 26 H 2.770654 4.780273 4.357923 6.287832 2.158356 27 H 4.351618 2.178959 2.735945 2.796420 5.390155 28 H 3.266203 2.195612 2.760832 2.806158 4.570526 29 H 4.237871 2.167025 3.505254 2.674429 5.430082 30 H 2.679179 2.197683 2.923370 3.475995 3.716387 31 H 4.772969 2.170951 3.501238 2.715924 5.836894 32 H 3.413595 2.191691 2.876201 3.485579 4.256507 11 12 13 14 15 11 C 0.000000 12 C 4.809448 0.000000 13 C 4.869856 2.528468 0.000000 14 C 1.522781 6.259049 6.348089 0.000000 15 C 3.162497 3.172079 3.045942 4.578005 0.000000 16 H 5.033951 4.292904 3.126814 6.369277 2.194164 17 H 8.171755 3.768210 3.710190 9.684542 5.787253 18 H 2.397015 6.613019 6.146290 1.923913 5.230542 19 H 3.189554 2.739297 4.080315 4.456765 2.041697 20 H 5.068382 2.731023 3.488282 6.473024 2.165107 21 H 6.887402 2.750587 3.473986 8.381074 4.152903 22 H 6.928560 3.457453 2.733392 8.440680 4.111807 23 H 2.164603 4.806428 5.738247 2.719679 3.326100 24 H 2.156459 5.259719 5.483092 2.791911 2.699212 25 H 1.099376 4.297315 4.576294 2.141087 3.463092 26 H 1.096359 4.901302 4.393677 2.164501 2.943406 27 H 5.335929 3.484262 1.094677 6.776170 3.266577 28 H 5.214422 1.099680 3.494325 6.603623 3.452842 29 H 5.612478 1.092896 2.820459 7.025191 4.198002 30 H 3.882009 1.094983 2.740539 5.283320 2.961446 31 H 5.634086 2.802473 1.093253 7.073933 4.089928 32 H 3.933795 2.760026 1.096157 5.367225 2.782459 16 17 18 19 20 16 H 0.000000 17 H 5.363410 0.000000 18 H 6.697852 9.709268 0.000000 19 H 4.078723 6.170328 5.520509 0.000000 20 H 2.713146 4.610677 7.258156 2.466001 0.000000 21 H 4.003828 2.391778 8.833682 4.352659 2.431824 22 H 3.195259 2.272964 8.597314 5.053647 3.069929 23 H 5.432477 8.377125 4.350815 2.301888 4.552663 24 H 4.406516 8.411500 4.217770 2.873107 4.362165 25 H 5.399345 7.761260 2.553206 3.157786 5.145364 26 H 4.449968 7.917143 2.321873 3.633741 5.042976 27 H 2.610271 3.960786 6.513171 4.718373 3.760133 28 H 4.652989 4.088269 7.229564 2.541322 2.466198 29 H 5.118221 3.335667 7.191575 3.772676 3.687590 30 H 4.507485 4.763804 5.624465 2.324024 3.209756 31 H 4.146197 3.300352 6.701265 4.869338 4.317169 32 H 3.376797 4.737011 5.062667 3.781904 3.839639 21 22 23 24 25 21 H 0.000000 22 H 1.777842 0.000000 23 H 6.633377 7.154218 0.000000 24 H 6.645042 6.799112 1.762678 0.000000 25 H 6.671476 6.803170 2.552683 3.070375 0.000000 26 H 6.776858 6.539521 3.062838 2.467034 1.765339 27 H 3.780810 2.561013 6.287889 5.733937 5.227971 28 H 2.597656 3.799168 4.733649 5.337463 4.778745 29 H 3.017191 3.691167 5.740784 6.281617 4.957604 30 H 3.786302 4.321202 4.038025 4.634256 3.262230 31 H 3.746854 3.021335 6.555817 6.460828 5.175277 32 H 4.331311 3.762925 5.078408 4.843651 3.612268 26 27 28 29 30 26 H 0.000000 27 H 4.684550 0.000000 28 H 5.457511 4.339280 0.000000 29 H 5.684814 3.824952 1.765117 0.000000 30 H 4.077783 3.746479 1.781889 1.768781 0.000000 31 H 5.198395 1.773498 3.828456 2.654056 3.098912 32 H 3.428533 1.772205 3.757743 3.167557 2.517559 31 32 31 H 0.000000 32 H 1.775413 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.195702 2.019559 0.525431 2 8 0 -4.507487 -1.393287 0.005267 3 8 0 4.781578 -1.117797 1.135910 4 8 0 4.880164 0.035745 -0.763758 5 8 0 0.326973 1.547912 0.940634 6 7 0 0.672526 0.503800 -1.043077 7 6 0 -2.318701 -0.370294 -0.039124 8 6 0 -1.651758 1.020699 -0.310220 9 6 0 -3.838838 -0.147651 -0.186588 10 6 0 2.129725 0.537921 -0.948365 11 6 0 2.676991 -0.415735 0.120053 12 6 0 -1.872383 -1.420703 -1.073273 13 6 0 -2.004719 -0.853359 1.387166 14 6 0 4.199141 -0.455578 0.101814 15 6 0 -0.124885 1.036132 -0.087219 16 1 0 -1.481565 2.221390 1.165354 17 1 0 -5.455895 -1.210422 0.072863 18 1 0 4.103339 -1.427920 1.759165 19 1 0 0.246005 0.120426 -1.873962 20 1 0 -1.859419 1.295534 -1.356783 21 1 0 -4.050899 0.254281 -1.192535 22 1 0 -4.163621 0.598040 0.548110 23 1 0 2.541818 0.279419 -1.925429 24 1 0 2.447454 1.558605 -0.716376 25 1 0 2.301155 -1.434880 -0.049410 26 1 0 2.314650 -0.099681 1.105356 27 1 0 -2.258735 -0.080532 2.119650 28 1 0 -1.997472 -1.051469 -2.101531 29 1 0 -2.488735 -2.317767 -0.974237 30 1 0 -0.826758 -1.713856 -0.932857 31 1 0 -2.588714 -1.748740 1.616173 32 1 0 -0.941934 -1.094697 1.504658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584469 0.2347859 0.2234594 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.0706521203 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067266438 A.U. after 10 cycles Convg = 0.7662D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000364648 RMS 0.000044890 Step number 27 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 4.03D-02 DXMaxT set to 8.08D-01 Eigenvalues --- 0.00148 0.00232 0.00251 0.00268 0.00363 Eigenvalues --- 0.00410 0.00603 0.00628 0.01293 0.01380 Eigenvalues --- 0.01520 0.02286 0.02626 0.03063 0.04018 Eigenvalues --- 0.04373 0.04548 0.04671 0.05071 0.05175 Eigenvalues --- 0.05327 0.05413 0.05504 0.05542 0.05567 Eigenvalues --- 0.05592 0.05703 0.05942 0.06178 0.06534 Eigenvalues --- 0.08771 0.09439 0.09778 0.11372 0.12871 Eigenvalues --- 0.13084 0.13683 0.14786 0.15292 0.15866 Eigenvalues --- 0.15938 0.15984 0.15998 0.16041 0.16098 Eigenvalues --- 0.16122 0.16176 0.16516 0.17805 0.19680 Eigenvalues --- 0.21897 0.22114 0.22695 0.23083 0.23754 Eigenvalues --- 0.25014 0.25920 0.26321 0.26482 0.27228 Eigenvalues --- 0.27979 0.28174 0.28636 0.33440 0.34135 Eigenvalues --- 0.34259 0.34371 0.34434 0.34502 0.34531 Eigenvalues --- 0.34586 0.34609 0.34636 0.34689 0.34755 Eigenvalues --- 0.34807 0.36213 0.36898 0.37986 0.41450 Eigenvalues --- 0.44218 0.46565 0.50653 0.51446 0.61220 Eigenvalues --- 0.62375 0.72043 0.79582 0.93399 0.98707 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.28218 0.19997 -0.42556 -0.31476 0.19855 DIIS coeff's: 0.20664 -0.04722 -0.03872 -0.05615 -0.02378 DIIS coeff's: 0.12462 -0.08129 -0.01611 0.01309 0.04601 DIIS coeff's: -0.06384 0.01032 -0.01356 0.00498 -0.00542 DIIS coeff's: 0.00006 Cosine: 0.501 > 0.500 Length: 3.224 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01683826 RMS(Int)= 0.00010309 Iteration 2 RMS(Cart)= 0.00015477 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66706 0.00017 0.00012 0.00016 0.00029 2.66735 R2 1.85177 0.00002 0.00015 -0.00001 0.00014 1.85190 R3 2.69609 0.00001 0.00002 0.00000 0.00002 2.69612 R4 1.82971 0.00000 0.00002 -0.00001 0.00000 1.82971 R5 2.56830 0.00036 -0.00010 0.00034 0.00024 2.56855 R6 1.83667 -0.00015 -0.00007 -0.00007 -0.00014 1.83652 R7 2.27899 -0.00007 0.00012 -0.00009 0.00003 2.27902 R8 2.33178 -0.00010 0.00021 -0.00013 0.00007 2.33186 R9 2.76027 -0.00010 0.00026 -0.00017 0.00009 2.76036 R10 2.55840 0.00006 -0.00010 -0.00001 -0.00011 2.55829 R11 1.90784 -0.00008 -0.00020 0.00002 -0.00019 1.90766 R12 2.95980 -0.00006 -0.00026 -0.00007 -0.00033 2.95947 R13 2.91663 -0.00006 -0.00046 0.00022 -0.00024 2.91640 R14 2.91044 0.00003 -0.00002 0.00013 0.00011 2.91055 R15 2.90689 0.00003 0.00007 0.00001 0.00008 2.90697 R16 2.91613 -0.00002 -0.00006 -0.00002 -0.00009 2.91604 R17 2.08209 0.00001 0.00005 -0.00004 0.00001 2.08210 R18 2.08594 -0.00000 0.00001 -0.00001 -0.00000 2.08594 R19 2.07123 -0.00001 0.00008 -0.00007 0.00001 2.07124 R20 2.89719 0.00004 0.00002 0.00003 0.00005 2.89723 R21 2.06257 0.00000 -0.00017 -0.00000 -0.00017 2.06240 R22 2.06713 0.00000 0.00024 0.00004 0.00027 2.06740 R23 2.87764 -0.00009 -0.00019 -0.00006 -0.00025 2.87739 R24 2.07752 -0.00001 -0.00007 -0.00003 -0.00010 2.07742 R25 2.07182 -0.00001 -0.00024 0.00008 -0.00015 2.07166 R26 2.07809 0.00000 -0.00000 -0.00002 -0.00002 2.07808 R27 2.06527 -0.00001 0.00005 -0.00006 -0.00001 2.06526 R28 2.06922 -0.00001 0.00003 -0.00008 -0.00004 2.06918 R29 2.06864 0.00002 0.00003 0.00005 0.00007 2.06871 R30 2.06595 0.00000 -0.00001 0.00000 -0.00001 2.06594 R31 2.07144 -0.00002 -0.00001 -0.00000 -0.00001 2.07142 A1 1.82508 0.00003 0.00001 -0.00042 -0.00041 1.82468 A2 1.87922 -0.00001 -0.00000 -0.00008 -0.00008 1.87914 A3 1.92233 -0.00005 -0.00031 0.00005 -0.00026 1.92207 A4 2.13250 0.00001 -0.00048 -0.00029 -0.00080 2.13170 A5 2.07568 -0.00001 -0.00012 0.00012 -0.00003 2.07565 A6 2.07320 -0.00001 0.00021 0.00000 0.00018 2.07339 A7 1.84912 -0.00001 -0.00011 0.00012 0.00000 1.84913 A8 1.94559 -0.00001 -0.00001 -0.00004 -0.00006 1.94554 A9 1.93100 0.00004 0.00015 0.00004 0.00020 1.93119 A10 1.89616 0.00002 0.00011 0.00001 0.00013 1.89628 A11 1.91232 -0.00002 0.00004 -0.00007 -0.00004 1.91229 A12 1.92758 -0.00001 -0.00017 -0.00005 -0.00022 1.92736 A13 1.94115 -0.00003 0.00036 -0.00008 0.00028 1.94142 A14 1.86367 0.00005 -0.00015 0.00013 -0.00002 1.86365 A15 1.88939 -0.00003 -0.00034 -0.00011 -0.00044 1.88895 A16 1.98799 0.00001 0.00020 0.00009 0.00029 1.98828 A17 1.88145 0.00000 -0.00002 -0.00008 -0.00010 1.88135 A18 1.89785 -0.00002 -0.00009 0.00005 -0.00005 1.89781 A19 1.89949 -0.00002 -0.00006 -0.00002 -0.00008 1.89941 A20 1.92882 0.00002 0.00006 0.00006 0.00012 1.92893 A21 1.94441 -0.00000 0.00000 -0.00007 -0.00007 1.94434 A22 1.90584 -0.00000 0.00003 -0.00002 0.00001 1.90585 A23 1.90281 0.00001 -0.00006 0.00013 0.00007 1.90288 A24 1.88201 -0.00000 0.00003 -0.00008 -0.00005 1.88196 A25 1.96792 -0.00006 -0.00009 -0.00012 -0.00021 1.96771 A26 1.88923 0.00002 -0.00102 0.00028 -0.00074 1.88850 A27 1.90215 0.00003 0.00184 -0.00023 0.00162 1.90376 A28 1.91957 0.00001 -0.00017 0.00012 -0.00005 1.91953 A29 1.90597 0.00001 -0.00048 -0.00010 -0.00059 1.90538 A30 1.87672 -0.00002 -0.00006 0.00005 -0.00000 1.87672 A31 1.94415 0.00008 -0.00028 0.00026 -0.00002 1.94413 A32 1.92537 -0.00004 -0.00023 -0.00027 -0.00051 1.92486 A33 1.90605 -0.00001 -0.00036 -0.00002 -0.00038 1.90567 A34 1.89191 -0.00002 -0.00005 0.00008 0.00003 1.89194 A35 1.92694 -0.00003 0.00045 0.00005 0.00049 1.92744 A36 1.86793 0.00002 0.00052 -0.00012 0.00040 1.86833 A37 1.94539 0.00001 0.00002 -0.00005 -0.00003 1.94536 A38 1.91297 0.00001 0.00014 -0.00009 0.00005 1.91302 A39 1.95327 -0.00002 -0.00022 0.00006 -0.00016 1.95311 A40 1.87149 -0.00000 0.00005 -0.00003 0.00002 1.87151 A41 1.89486 0.00000 0.00004 -0.00007 -0.00003 1.89484 A42 1.88301 0.00001 -0.00002 0.00019 0.00016 1.88317 A43 1.92982 0.00001 0.00013 0.00004 0.00017 1.92999 A44 1.92025 -0.00000 0.00027 -0.00031 -0.00003 1.92022 A45 1.94596 0.00001 -0.00016 0.00015 -0.00001 1.94595 A46 1.89029 -0.00001 -0.00027 0.00013 -0.00014 1.89015 A47 1.88462 -0.00001 0.00011 -0.00006 0.00006 1.88468 A48 1.89141 0.00000 -0.00010 0.00005 -0.00005 1.89136 A49 2.09741 -0.00002 -0.00007 -0.00002 -0.00009 2.09732 A50 2.01751 -0.00005 -0.00001 -0.00011 -0.00012 2.01740 A51 2.16809 0.00008 0.00008 0.00013 0.00021 2.16830 A52 2.13591 -0.00007 -0.00055 -0.00022 -0.00078 2.13513 A53 2.07928 0.00013 0.00005 0.00031 0.00036 2.07964 A54 2.06783 -0.00006 0.00051 -0.00008 0.00043 2.06826 D1 1.89706 0.00001 -0.00219 -0.00049 -0.00268 1.89438 D2 -0.28156 -0.00002 -0.00257 -0.00063 -0.00320 -0.28476 D3 -2.32224 -0.00002 -0.00221 -0.00070 -0.00292 -2.32515 D4 2.96218 -0.00000 0.00135 -0.00035 0.00100 2.96317 D5 -1.22830 -0.00001 0.00138 -0.00034 0.00103 -1.22727 D6 0.86361 -0.00000 0.00146 -0.00045 0.00100 0.86461 D7 3.11025 0.00001 -0.00028 0.00001 -0.00027 3.10999 D8 -0.05063 0.00001 -0.00066 0.00043 -0.00023 -0.05086 D9 1.25392 0.00002 -0.02201 0.00114 -0.02087 1.23305 D10 -2.90167 0.00001 -0.02300 0.00142 -0.02158 -2.92326 D11 -0.86548 0.00002 -0.02261 0.00151 -0.02112 -0.88660 D12 -1.95303 -0.00003 -0.02968 -0.00199 -0.03166 -1.98470 D13 0.17456 -0.00003 -0.03067 -0.00171 -0.03237 0.14218 D14 2.21075 -0.00002 -0.03029 -0.00162 -0.03191 2.17884 D15 -0.03770 -0.00000 -0.00330 -0.00170 -0.00500 -0.04271 D16 3.08465 -0.00001 -0.00299 -0.00137 -0.00436 3.08029 D17 -3.11402 0.00005 0.00437 0.00141 0.00578 -3.10824 D18 0.00833 0.00004 0.00468 0.00175 0.00643 0.01476 D19 0.94563 -0.00003 -0.00046 -0.00009 -0.00055 0.94508 D20 3.05258 0.00002 -0.00023 0.00008 -0.00016 3.05243 D21 -1.12304 0.00001 -0.00024 0.00013 -0.00011 -1.12315 D22 3.00532 -0.00003 -0.00040 -0.00003 -0.00043 3.00490 D23 -1.17091 0.00003 -0.00017 0.00014 -0.00004 -1.17094 D24 0.93665 0.00002 -0.00018 0.00019 0.00002 0.93667 D25 -1.12564 -0.00003 -0.00052 -0.00009 -0.00061 -1.12625 D26 0.98132 0.00003 -0.00029 0.00007 -0.00022 0.98109 D27 3.08888 0.00002 -0.00030 0.00013 -0.00017 3.08870 D28 3.10817 -0.00000 0.00106 -0.00044 0.00063 3.10880 D29 1.00127 -0.00001 0.00101 -0.00049 0.00052 1.00180 D30 -1.05092 -0.00002 0.00100 -0.00046 0.00054 -1.05038 D31 1.01584 0.00001 0.00108 -0.00046 0.00063 1.01646 D32 -1.09106 -0.00000 0.00103 -0.00051 0.00052 -1.09054 D33 3.13993 -0.00000 0.00102 -0.00048 0.00054 3.14047 D34 -1.09143 0.00002 0.00120 -0.00036 0.00084 -1.09059 D35 3.08486 0.00001 0.00115 -0.00041 0.00074 3.08560 D36 1.03266 0.00001 0.00114 -0.00038 0.00076 1.03342 D37 -0.88934 0.00001 -0.00111 0.00003 -0.00108 -0.89042 D38 -2.95837 0.00001 -0.00127 0.00015 -0.00112 -2.95949 D39 1.23647 0.00001 -0.00119 -0.00005 -0.00125 1.23522 D40 1.14185 0.00001 -0.00118 0.00015 -0.00103 1.14082 D41 -0.92718 0.00000 -0.00135 0.00028 -0.00107 -0.92825 D42 -3.01553 0.00000 -0.00127 0.00007 -0.00120 -3.01672 D43 -3.04351 -0.00002 -0.00117 0.00004 -0.00113 -3.04464 D44 1.17065 -0.00002 -0.00133 0.00016 -0.00117 1.16948 D45 -0.91770 -0.00002 -0.00126 -0.00004 -0.00130 -0.91900 D46 0.91222 -0.00000 -0.00116 -0.00020 -0.00136 0.91086 D47 2.99949 -0.00001 -0.00124 -0.00021 -0.00145 2.99804 D48 -1.18467 -0.00000 -0.00129 -0.00025 -0.00154 -1.18621 D49 -1.12026 -0.00000 -0.00114 -0.00032 -0.00146 -1.12172 D50 0.96701 -0.00001 -0.00122 -0.00033 -0.00155 0.96545 D51 3.06603 -0.00000 -0.00126 -0.00038 -0.00164 3.06439 D52 3.07483 -0.00000 -0.00119 -0.00026 -0.00145 3.07337 D53 -1.12109 -0.00001 -0.00128 -0.00027 -0.00155 -1.12263 D54 0.97794 -0.00000 -0.00132 -0.00031 -0.00163 0.97630 D55 0.34796 0.00002 -0.00128 0.00038 -0.00090 0.34706 D56 -2.77503 0.00003 -0.00157 0.00006 -0.00152 -2.77654 D57 -1.80179 0.00001 -0.00176 0.00033 -0.00143 -1.80322 D58 1.35841 0.00002 -0.00206 0.00001 -0.00204 1.35636 D59 2.38303 0.00001 -0.00179 0.00034 -0.00145 2.38158 D60 -0.73996 0.00002 -0.00209 0.00002 -0.00207 -0.74202 D61 3.04629 -0.00000 -0.00180 0.00121 -0.00059 3.04570 D62 0.94440 -0.00001 -0.00140 0.00112 -0.00028 0.94412 D63 -1.10394 0.00000 -0.00167 0.00143 -0.00024 -1.10418 D64 0.93592 -0.00000 -0.00032 0.00084 0.00052 0.93644 D65 -1.16597 -0.00001 0.00009 0.00075 0.00084 -1.16514 D66 3.06888 0.00000 -0.00019 0.00106 0.00087 3.06975 D67 -1.11966 0.00001 0.00014 0.00077 0.00091 -1.11875 D68 3.06163 -0.00000 0.00054 0.00068 0.00122 3.06285 D69 1.01330 0.00001 0.00027 0.00099 0.00126 1.01456 D70 2.97954 0.00000 -0.00388 -0.00030 -0.00418 2.97535 D71 -0.18223 0.00000 -0.00429 0.00013 -0.00415 -0.18638 D72 -1.18219 -0.00000 -0.00438 -0.00042 -0.00480 -1.18699 D73 1.93924 -0.00001 -0.00479 0.00001 -0.00477 1.93446 D74 0.85868 -0.00001 -0.00354 -0.00049 -0.00403 0.85466 D75 -2.30308 -0.00001 -0.00395 -0.00005 -0.00399 -2.30707 Item Value Threshold Converged? Maximum Force 0.000365 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.070613 0.010000 NO RMS Displacement 0.016855 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.154561 0.000000 3 O 7.654736 9.372715 0.000000 4 O 7.457835 9.528648 2.224731 0.000000 5 O 2.599992 5.736289 5.166518 5.086015 0.000000 6 N 3.603848 5.614700 4.925339 4.242962 2.267688 7 C 2.458914 2.416297 7.239859 7.247329 3.412557 8 C 1.411501 3.752348 6.924340 6.620303 2.399817 9 C 2.811199 1.426725 8.778145 8.740604 4.637297 10 C 4.802897 6.979271 3.757050 2.802474 2.797987 11 C 5.448481 7.258566 2.440015 2.416413 3.146273 12 C 3.807492 2.847770 7.038308 6.918431 4.208751 13 C 3.006248 2.908766 6.795965 7.266908 3.378509 14 C 6.858559 8.763641 1.359218 1.206003 4.421656 15 C 2.372985 5.011642 5.483813 5.146664 1.233966 16 H 0.979985 4.852690 7.069852 6.993728 1.943281 17 H 4.611362 0.968241 10.301976 10.445923 6.466247 18 H 7.259556 8.802433 0.971845 3.018313 4.839344 19 H 3.915110 5.332851 5.594438 4.768315 3.156527 20 H 2.044328 4.012049 7.489448 6.882172 3.181331 21 H 3.083764 2.087598 9.241700 8.945467 5.039285 22 H 2.427298 2.092407 9.121275 9.154555 4.606996 23 H 5.614025 7.491598 4.043098 2.622097 3.839060 24 H 4.834106 7.595951 4.002892 2.871295 2.706275 25 H 5.681123 6.812474 2.769230 3.052055 3.678692 26 H 4.996688 7.044741 2.667760 3.178279 2.553910 27 H 2.638054 3.354515 7.170855 7.696126 3.275658 28 H 4.046390 3.294609 7.535715 7.096000 4.628836 29 H 4.598942 2.427824 7.690470 7.742240 5.152321 30 H 4.235101 3.812533 6.032865 5.975158 3.934901 31 H 3.942743 2.528894 7.420912 8.040743 4.454623 32 H 3.499073 3.878311 5.736826 6.349394 2.988822 6 7 8 9 10 6 N 0.000000 7 C 3.273464 0.000000 8 C 2.491522 1.566082 0.000000 9 C 4.637653 1.543290 2.482432 0.000000 10 C 1.460717 4.631356 3.864964 6.056517 0.000000 11 C 2.493133 5.001326 4.575404 6.530592 1.533150 12 C 3.190032 1.540194 2.567216 2.504816 4.459440 13 C 3.860861 1.538301 2.553058 2.517580 4.949391 14 C 3.829696 6.522323 6.043740 8.050764 2.524257 15 C 1.353791 2.606428 1.543103 3.899175 2.463800 16 H 3.531590 2.976785 1.909854 3.603659 4.509687 17 H 6.460293 3.249554 4.426476 1.952305 7.852250 18 H 4.831925 6.758104 6.577414 8.280621 3.883769 19 H 1.009489 3.192933 2.619247 4.429144 2.139907 20 H 2.672296 2.172824 1.101802 2.714569 4.080544 21 H 4.732702 2.172673 2.668722 1.103832 6.192486 22 H 5.091674 2.164718 2.687485 1.096051 6.469001 23 H 2.078652 5.248974 4.555506 6.623892 1.091376 24 H 2.091702 5.193055 4.158001 6.539672 1.094021 25 H 2.719208 4.738674 4.652382 6.274278 2.174344 26 H 2.770235 4.789132 4.350036 6.293124 2.158037 27 H 4.349673 2.179146 2.735679 2.797195 5.389536 28 H 3.267114 2.195635 2.761132 2.805740 4.573287 29 H 4.236679 2.167106 3.505200 2.675074 5.431993 30 H 2.676813 2.197601 2.922502 3.475982 3.718115 31 H 4.772308 2.170959 3.501123 2.715108 5.839430 32 H 3.412487 2.191719 2.877063 3.485409 4.258680 11 12 13 14 15 11 C 0.000000 12 C 4.824571 0.000000 13 C 4.868780 2.528354 0.000000 14 C 1.522650 6.271301 6.347496 0.000000 15 C 3.151467 3.172192 3.046214 4.570056 0.000000 16 H 5.013988 4.292096 3.125372 6.352973 2.194442 17 H 8.177330 3.768287 3.710004 9.689518 5.787127 18 H 2.396666 6.640280 6.146604 1.923803 5.213885 19 H 3.200765 2.741250 4.081736 4.464644 2.041673 20 H 5.066579 2.730748 3.488270 6.471365 2.165037 21 H 6.891157 2.750401 3.473934 8.384197 4.152961 22 H 6.924417 3.457536 2.733686 8.437081 4.111446 23 H 2.164523 4.797865 5.730071 2.719750 3.327012 24 H 2.156153 5.263450 5.497433 2.790959 2.707134 25 H 1.099321 4.313296 4.560912 2.140955 3.446898 26 H 1.096278 4.925358 4.404444 2.164682 2.929607 27 H 5.325634 3.484271 1.094716 6.767653 3.265764 28 H 5.231853 1.099672 3.494286 6.618171 3.453683 29 H 5.629779 1.092890 2.819771 7.039668 4.197896 30 H 3.901222 1.094960 2.740757 5.298215 2.960757 31 H 5.638662 2.803014 1.093249 7.078304 4.090510 32 H 3.933561 2.759117 1.096150 5.367505 2.783874 16 17 18 19 20 16 H 0.000000 17 H 5.361646 0.000000 18 H 6.660419 9.721256 0.000000 19 H 4.079226 6.171937 5.535398 0.000000 20 H 2.713627 4.610350 7.253310 2.466361 0.000000 21 H 4.003274 2.391431 8.839763 4.353953 2.431831 22 H 3.193422 2.273166 8.589396 5.054561 3.069416 23 H 5.436657 8.371737 4.351393 2.299056 4.556467 24 H 4.417150 8.416930 4.214399 2.865945 4.358887 25 H 5.371849 7.763741 2.556449 3.176044 5.146533 26 H 4.421496 7.928844 2.319281 3.644184 5.036370 27 H 2.607833 3.961852 6.496121 4.718808 3.760034 28 H 4.652961 4.087517 7.258634 2.544158 2.466344 29 H 5.117081 3.336444 7.225925 3.774573 3.687679 30 H 4.506255 4.764235 5.658715 2.324756 3.208588 31 H 4.144149 3.299248 6.712647 4.871660 4.316969 32 H 3.377168 4.736370 5.065255 3.783346 3.840188 21 22 23 24 25 21 H 0.000000 22 H 1.777810 0.000000 23 H 6.632596 7.152444 0.000000 24 H 6.645059 6.804846 1.762718 0.000000 25 H 6.676822 6.794193 2.551849 3.069938 0.000000 26 H 6.780886 6.536334 3.062503 2.466700 1.765490 27 H 3.781632 2.562291 6.281085 5.748375 5.202283 28 H 2.596925 3.798756 4.729205 5.336448 4.802670 29 H 3.017725 3.691824 5.729888 6.286191 4.975236 30 H 3.785869 4.321184 4.025117 4.639013 3.282137 31 H 3.746085 3.020690 6.546495 6.475944 5.166052 32 H 4.331210 3.763458 5.068310 4.861943 3.591798 26 27 28 29 30 26 H 0.000000 27 H 4.681341 0.000000 28 H 5.479103 4.339401 0.000000 29 H 5.713752 3.824846 1.765121 0.000000 30 H 4.109466 3.746257 1.781847 1.768862 0.000000 31 H 5.217785 1.773435 3.828618 2.653969 3.100580 32 H 3.446109 1.772269 3.757373 3.165412 2.516868 31 32 31 H 0.000000 32 H 1.775374 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.184246 2.022343 0.520771 2 8 0 -4.515325 -1.379706 0.018272 3 8 0 4.783039 -1.083311 1.158603 4 8 0 4.878055 0.008094 -0.777691 5 8 0 0.337940 1.539805 0.927822 6 7 0 0.671033 0.485901 -1.052266 7 6 0 -2.321506 -0.368485 -0.037228 8 6 0 -1.648283 1.018173 -0.313928 9 6 0 -3.840845 -0.138170 -0.179733 10 6 0 2.128712 0.518305 -0.963846 11 6 0 2.676914 -0.406947 0.128826 12 6 0 -1.884272 -1.423650 -1.070500 13 6 0 -2.005017 -0.850213 1.389005 14 6 0 4.198704 -0.452655 0.105846 15 6 0 -0.120618 1.026528 -0.096358 16 1 0 -1.467619 2.220031 1.159314 17 1 0 -5.462575 -1.191666 0.087914 18 1 0 4.106121 -1.370471 1.794058 19 1 0 0.240559 0.106060 -1.882615 20 1 0 -1.858226 1.291538 -1.360428 21 1 0 -4.054479 0.262043 -1.186031 22 1 0 -4.159013 0.611327 0.553992 23 1 0 2.535641 0.230686 -1.934817 24 1 0 2.451982 1.543754 -0.761774 25 1 0 2.296907 -1.428960 -0.011145 26 1 0 2.319073 -0.062017 1.105964 27 1 0 -2.250933 -0.074047 2.120781 28 1 0 -2.012044 -1.056534 -2.099178 29 1 0 -2.504177 -2.317693 -0.966510 30 1 0 -0.839352 -1.720906 -0.933680 31 1 0 -2.594091 -1.741091 1.622505 32 1 0 -0.943433 -1.098480 1.502788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2635866 0.2344845 0.2236707 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.2433102426 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067261257 A.U. after 10 cycles Convg = 0.8977D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000457518 RMS 0.000072098 Step number 28 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.02D-01 RLast= 6.89D-02 DXMaxT set to 4.04D-01 Eigenvalues --- 0.00130 0.00232 0.00236 0.00267 0.00342 Eigenvalues --- 0.00407 0.00559 0.00635 0.01275 0.01370 Eigenvalues --- 0.01516 0.02352 0.02792 0.03212 0.04024 Eigenvalues --- 0.04389 0.04572 0.04670 0.05073 0.05187 Eigenvalues --- 0.05331 0.05413 0.05516 0.05540 0.05559 Eigenvalues --- 0.05595 0.05711 0.05950 0.06186 0.06548 Eigenvalues --- 0.08696 0.09436 0.09761 0.11372 0.12914 Eigenvalues --- 0.13086 0.13688 0.14770 0.15256 0.15853 Eigenvalues --- 0.15928 0.15989 0.15999 0.16050 0.16104 Eigenvalues --- 0.16110 0.16163 0.16517 0.17842 0.19671 Eigenvalues --- 0.21499 0.22048 0.22270 0.23040 0.23820 Eigenvalues --- 0.24649 0.25895 0.26266 0.26419 0.27223 Eigenvalues --- 0.27833 0.28058 0.28639 0.33512 0.34134 Eigenvalues --- 0.34263 0.34374 0.34441 0.34501 0.34529 Eigenvalues --- 0.34593 0.34609 0.34623 0.34684 0.34750 Eigenvalues --- 0.34821 0.36169 0.36411 0.37809 0.41447 Eigenvalues --- 0.42489 0.46595 0.50653 0.51441 0.56359 Eigenvalues --- 0.62486 0.71090 0.76456 0.93381 0.98494 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.11744 0.65680 -0.62627 -0.31987 0.25929 DIIS coeff's: -0.13117 0.16870 -0.08959 -0.01264 -0.04171 DIIS coeff's: -0.07650 0.23183 -0.11089 0.00015 -0.11514 DIIS coeff's: 0.11587 -0.10092 0.04303 0.00943 0.02672 DIIS coeff's: -0.03091 0.02633 Cosine: 0.575 > 0.500 Length: 0.886 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00431559 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66735 0.00012 0.00024 0.00003 0.00027 2.66762 R2 1.85190 -0.00004 -0.00010 -0.00001 -0.00011 1.85180 R3 2.69612 0.00000 0.00001 0.00002 0.00003 2.69615 R4 1.82971 0.00000 -0.00000 0.00001 0.00000 1.82971 R5 2.56855 0.00028 0.00030 0.00022 0.00052 2.56907 R6 1.83652 -0.00008 -0.00009 -0.00004 -0.00013 1.83639 R7 2.27902 -0.00003 -0.00004 -0.00008 -0.00011 2.27890 R8 2.33186 -0.00000 -0.00022 -0.00002 -0.00024 2.33162 R9 2.76036 0.00009 -0.00017 -0.00004 -0.00021 2.76015 R10 2.55829 0.00017 0.00050 -0.00007 0.00043 2.55872 R11 1.90766 -0.00001 -0.00006 0.00004 -0.00002 1.90763 R12 2.95947 -0.00001 -0.00046 0.00008 -0.00038 2.95908 R13 2.91640 0.00001 -0.00019 0.00013 -0.00007 2.91633 R14 2.91055 0.00001 0.00000 0.00010 0.00011 2.91065 R15 2.90697 0.00002 0.00018 -0.00013 0.00005 2.90701 R16 2.91604 -0.00004 0.00005 -0.00011 -0.00006 2.91598 R17 2.08210 -0.00001 0.00016 -0.00007 0.00009 2.08219 R18 2.08594 -0.00000 -0.00001 0.00001 0.00000 2.08594 R19 2.07124 -0.00000 0.00002 -0.00004 -0.00002 2.07122 R20 2.89723 0.00002 0.00004 -0.00006 -0.00002 2.89721 R21 2.06240 0.00004 0.00009 0.00001 0.00010 2.06250 R22 2.06740 0.00005 0.00003 0.00004 0.00007 2.06747 R23 2.87739 -0.00010 -0.00006 -0.00013 -0.00019 2.87720 R24 2.07742 0.00003 -0.00001 0.00004 0.00003 2.07745 R25 2.07166 -0.00008 -0.00005 0.00005 -0.00000 2.07166 R26 2.07808 0.00001 0.00001 0.00000 0.00001 2.07809 R27 2.06526 -0.00000 -0.00001 -0.00001 -0.00001 2.06525 R28 2.06918 -0.00001 -0.00001 -0.00003 -0.00005 2.06913 R29 2.06871 0.00001 0.00004 -0.00005 -0.00001 2.06871 R30 2.06594 -0.00000 -0.00002 0.00002 -0.00000 2.06594 R31 2.07142 -0.00001 -0.00001 -0.00000 -0.00001 2.07142 A1 1.82468 0.00012 0.00079 -0.00003 0.00076 1.82543 A2 1.87914 0.00000 -0.00009 0.00009 -0.00000 1.87914 A3 1.92207 -0.00001 -0.00017 0.00010 -0.00007 1.92200 A4 2.13170 0.00046 0.00054 -0.00017 0.00031 2.13201 A5 2.07565 -0.00022 -0.00045 0.00013 -0.00037 2.07528 A6 2.07339 -0.00024 -0.00042 -0.00002 -0.00049 2.07289 A7 1.84913 0.00001 0.00011 -0.00004 0.00006 1.84919 A8 1.94554 -0.00001 -0.00020 0.00005 -0.00015 1.94539 A9 1.93119 0.00001 0.00014 0.00009 0.00023 1.93142 A10 1.89628 -0.00000 0.00002 0.00010 0.00012 1.89640 A11 1.91229 -0.00001 0.00013 -0.00014 -0.00001 1.91227 A12 1.92736 0.00000 -0.00018 -0.00006 -0.00024 1.92712 A13 1.94142 0.00000 -0.00062 0.00012 -0.00050 1.94092 A14 1.86365 0.00004 0.00026 0.00006 0.00033 1.86398 A15 1.88895 -0.00003 0.00013 -0.00007 0.00007 1.88902 A16 1.98828 -0.00002 0.00025 -0.00011 0.00013 1.98841 A17 1.88135 0.00001 0.00015 -0.00014 0.00001 1.88136 A18 1.89781 -0.00000 -0.00019 0.00014 -0.00003 1.89778 A19 1.89941 0.00000 -0.00006 -0.00004 -0.00011 1.89930 A20 1.92893 0.00000 -0.00002 0.00010 0.00009 1.92902 A21 1.94434 -0.00001 -0.00005 0.00002 -0.00003 1.94432 A22 1.90585 -0.00001 0.00002 -0.00000 0.00001 1.90586 A23 1.90288 0.00001 0.00014 -0.00007 0.00006 1.90295 A24 1.88196 -0.00000 -0.00002 -0.00001 -0.00003 1.88193 A25 1.96771 0.00014 -0.00025 -0.00001 -0.00026 1.96745 A26 1.88850 -0.00000 0.00040 -0.00008 0.00032 1.88882 A27 1.90376 -0.00006 0.00003 0.00015 0.00018 1.90394 A28 1.91953 -0.00015 -0.00042 0.00001 -0.00041 1.91912 A29 1.90538 0.00006 0.00027 -0.00003 0.00024 1.90562 A30 1.87672 0.00000 -0.00003 -0.00005 -0.00007 1.87665 A31 1.94413 -0.00010 0.00007 -0.00013 -0.00007 1.94407 A32 1.92486 0.00002 -0.00010 0.00003 -0.00007 1.92479 A33 1.90567 0.00006 0.00030 -0.00003 0.00027 1.90594 A34 1.89194 0.00002 -0.00008 0.00003 -0.00005 1.89189 A35 1.92744 0.00003 -0.00009 0.00017 0.00008 1.92752 A36 1.86833 -0.00003 -0.00011 -0.00006 -0.00017 1.86816 A37 1.94536 0.00000 0.00006 -0.00011 -0.00005 1.94531 A38 1.91302 -0.00001 0.00002 0.00002 0.00004 1.91306 A39 1.95311 0.00000 -0.00031 -0.00000 -0.00031 1.95279 A40 1.87151 0.00000 0.00006 -0.00005 0.00001 1.87152 A41 1.89484 -0.00000 0.00010 -0.00000 0.00010 1.89493 A42 1.88317 0.00000 0.00009 0.00015 0.00024 1.88342 A43 1.92999 -0.00001 0.00018 -0.00002 0.00016 1.93015 A44 1.92022 -0.00001 -0.00003 -0.00016 -0.00019 1.92003 A45 1.94595 0.00000 -0.00012 0.00005 -0.00007 1.94588 A46 1.89015 0.00001 0.00000 0.00008 0.00009 1.89024 A47 1.88468 0.00000 0.00002 0.00004 0.00006 1.88473 A48 1.89136 0.00001 -0.00005 0.00001 -0.00004 1.89132 A49 2.09732 -0.00003 0.00003 -0.00014 -0.00011 2.09721 A50 2.01740 -0.00003 -0.00026 0.00018 -0.00009 2.01731 A51 2.16830 0.00006 0.00023 -0.00004 0.00019 2.16849 A52 2.13513 0.00030 0.00030 -0.00003 0.00026 2.13540 A53 2.07964 -0.00010 0.00038 0.00002 0.00039 2.08003 A54 2.06826 -0.00020 -0.00065 0.00001 -0.00064 2.06761 D1 1.89438 0.00003 0.00665 -0.00011 0.00655 1.90093 D2 -0.28476 0.00003 0.00660 -0.00009 0.00649 -0.27827 D3 -2.32515 0.00003 0.00654 -0.00025 0.00631 -2.31884 D4 2.96317 -0.00000 0.00058 -0.00060 -0.00002 2.96315 D5 -1.22727 -0.00001 0.00055 -0.00057 -0.00002 -1.22729 D6 0.86461 -0.00001 0.00048 -0.00050 -0.00002 0.86460 D7 3.10999 0.00000 0.00038 0.00022 0.00060 3.11058 D8 -0.05086 0.00000 0.00028 0.00008 0.00036 -0.05050 D9 1.23305 0.00020 0.00871 0.00044 0.00914 1.24219 D10 -2.92326 0.00010 0.00829 0.00039 0.00868 -2.91458 D11 -0.88660 0.00007 0.00851 0.00037 0.00888 -0.87773 D12 -1.98470 0.00011 0.00152 -0.00054 0.00098 -1.98372 D13 0.14218 0.00001 0.00110 -0.00058 0.00052 0.14270 D14 2.17884 -0.00002 0.00132 -0.00060 0.00072 2.17955 D15 -0.04271 0.00005 -0.00236 -0.00040 -0.00276 -0.04547 D16 3.08029 0.00002 -0.00190 -0.00035 -0.00225 3.07805 D17 -3.10824 0.00013 0.00482 0.00056 0.00538 -3.10286 D18 0.01476 0.00010 0.00529 0.00062 0.00590 0.02066 D19 0.94508 -0.00002 -0.00110 -0.00029 -0.00138 0.94370 D20 3.05243 0.00002 -0.00103 -0.00020 -0.00123 3.05119 D21 -1.12315 0.00001 -0.00100 -0.00019 -0.00119 -1.12434 D22 3.00490 -0.00002 -0.00112 -0.00016 -0.00128 3.00362 D23 -1.17094 0.00001 -0.00106 -0.00007 -0.00113 -1.17207 D24 0.93667 0.00000 -0.00102 -0.00006 -0.00108 0.93559 D25 -1.12625 -0.00002 -0.00138 -0.00014 -0.00153 -1.12778 D26 0.98109 0.00002 -0.00132 -0.00005 -0.00138 0.97972 D27 3.08870 0.00001 -0.00129 -0.00004 -0.00133 3.08737 D28 3.10880 -0.00001 -0.00107 0.00015 -0.00092 3.10788 D29 1.00180 -0.00001 -0.00103 0.00005 -0.00097 1.00083 D30 -1.05038 -0.00001 -0.00109 0.00010 -0.00098 -1.05136 D31 1.01646 -0.00000 -0.00091 0.00006 -0.00085 1.01562 D32 -1.09054 -0.00000 -0.00086 -0.00004 -0.00090 -1.09143 D33 3.14047 -0.00000 -0.00092 0.00001 -0.00091 3.13956 D34 -1.09059 0.00000 -0.00078 0.00016 -0.00062 -1.09121 D35 3.08560 0.00000 -0.00073 0.00006 -0.00067 3.08493 D36 1.03342 -0.00000 -0.00079 0.00011 -0.00068 1.03274 D37 -0.89042 0.00000 -0.00115 0.00022 -0.00092 -0.89134 D38 -2.95949 0.00001 -0.00127 0.00034 -0.00093 -2.96041 D39 1.23522 0.00000 -0.00120 0.00014 -0.00106 1.23416 D40 1.14082 0.00000 -0.00112 0.00026 -0.00086 1.13996 D41 -0.92825 0.00001 -0.00124 0.00038 -0.00086 -0.92911 D42 -3.01672 0.00000 -0.00117 0.00018 -0.00099 -3.01772 D43 -3.04464 -0.00001 -0.00106 0.00011 -0.00094 -3.04558 D44 1.16948 -0.00001 -0.00118 0.00024 -0.00095 1.16853 D45 -0.91900 -0.00001 -0.00111 0.00003 -0.00108 -0.92008 D46 0.91086 0.00000 -0.00059 0.00022 -0.00037 0.91049 D47 2.99804 0.00000 -0.00049 0.00021 -0.00028 2.99776 D48 -1.18621 0.00000 -0.00065 0.00015 -0.00050 -1.18671 D49 -1.12172 -0.00000 -0.00088 0.00030 -0.00057 -1.12230 D50 0.96545 -0.00001 -0.00078 0.00029 -0.00048 0.96497 D51 3.06439 -0.00001 -0.00094 0.00023 -0.00071 3.06368 D52 3.07337 0.00000 -0.00087 0.00030 -0.00056 3.07281 D53 -1.12263 0.00000 -0.00077 0.00029 -0.00047 -1.12311 D54 0.97630 0.00000 -0.00093 0.00024 -0.00070 0.97561 D55 0.34706 0.00003 -0.00066 0.00006 -0.00059 0.34647 D56 -2.77654 0.00005 -0.00109 0.00001 -0.00109 -2.77763 D57 -1.80322 0.00001 -0.00022 -0.00006 -0.00028 -1.80349 D58 1.35636 0.00003 -0.00066 -0.00012 -0.00077 1.35559 D59 2.38158 0.00001 -0.00044 0.00009 -0.00035 2.38123 D60 -0.74202 0.00004 -0.00087 0.00003 -0.00084 -0.74287 D61 3.04570 -0.00005 -0.00045 -0.00070 -0.00115 3.04455 D62 0.94412 -0.00002 -0.00033 -0.00066 -0.00099 0.94312 D63 -1.10418 -0.00003 -0.00033 -0.00058 -0.00091 -1.10509 D64 0.93644 -0.00003 -0.00050 -0.00060 -0.00110 0.93535 D65 -1.16514 -0.00000 -0.00038 -0.00056 -0.00094 -1.16608 D66 3.06975 -0.00002 -0.00037 -0.00048 -0.00085 3.06890 D67 -1.11875 0.00002 -0.00038 -0.00053 -0.00092 -1.11967 D68 3.06285 0.00005 -0.00027 -0.00050 -0.00076 3.06209 D69 1.01456 0.00003 -0.00026 -0.00042 -0.00068 1.01388 D70 2.97535 0.00002 0.00003 0.00014 0.00017 2.97552 D71 -0.18638 0.00002 -0.00008 -0.00001 -0.00008 -0.18646 D72 -1.18699 -0.00000 -0.00010 0.00010 0.00000 -1.18699 D73 1.93446 -0.00000 -0.00021 -0.00004 -0.00025 1.93422 D74 0.85466 -0.00001 -0.00033 0.00014 -0.00019 0.85447 D75 -2.30707 -0.00001 -0.00044 -0.00000 -0.00044 -2.30751 Item Value Threshold Converged? Maximum Force 0.000458 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.017363 0.010000 NO RMS Displacement 0.004315 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.153620 0.000000 3 O 7.663362 9.375330 0.000000 4 O 7.460389 9.530001 2.224852 0.000000 5 O 2.600702 5.736324 5.176302 5.089723 0.000000 6 N 3.604294 5.613769 4.925140 4.242658 2.267943 7 C 2.458437 2.416190 7.243276 7.248863 3.412754 8 C 1.411644 3.752125 6.928891 6.621159 2.399953 9 C 2.809821 1.426741 8.781768 8.741846 4.637045 10 C 4.803463 6.979216 3.757155 2.802469 2.798794 11 C 5.454722 7.260101 2.440088 2.416392 3.154446 12 C 3.807089 2.847301 7.038131 6.919317 4.209548 13 C 3.006766 2.909000 6.801249 7.269685 3.378665 14 C 6.863997 8.765384 1.359492 1.205944 4.428483 15 C 2.373360 5.011449 5.488881 5.148318 1.233839 16 H 0.979928 4.855511 7.081684 6.996814 1.943982 17 H 4.610294 0.968243 10.305030 10.447272 6.466141 18 H 7.270487 8.805255 0.971776 3.018335 4.851452 19 H 3.914150 5.333332 5.593397 4.767174 3.156431 20 H 2.044537 4.012021 7.491472 6.880985 3.181321 21 H 3.081349 2.087675 9.244327 8.945908 5.038744 22 H 2.426425 2.092396 9.126738 9.156293 4.606575 23 H 5.612943 7.493125 4.042453 2.620984 3.839013 24 H 4.832152 7.593864 4.003600 2.872217 2.702219 25 H 5.688672 6.815585 2.769208 3.051920 3.688806 26 H 5.006060 7.045589 2.667745 3.178385 2.565340 27 H 2.638885 3.355458 7.177744 7.698622 3.274759 28 H 4.045913 3.293280 7.535169 7.096767 4.630300 29 H 4.598512 2.427724 7.688969 7.742884 5.152739 30 H 4.234490 3.812458 6.031403 5.975713 3.935304 31 H 3.942745 2.528811 7.425753 8.044045 4.454914 32 H 3.500521 3.878164 5.742184 6.352749 2.990017 6 7 8 9 10 6 N 0.000000 7 C 3.272634 0.000000 8 C 2.491209 1.565879 0.000000 9 C 4.637261 1.543255 2.482301 0.000000 10 C 1.460608 4.631430 3.864729 6.056585 0.000000 11 C 2.492818 5.003698 4.578816 6.533029 1.533138 12 C 3.189432 1.540251 2.566966 2.504942 4.459899 13 C 3.859163 1.538325 2.553113 2.517560 4.949228 14 C 3.829261 6.524611 6.046371 8.053009 2.524106 15 C 1.354017 2.606341 1.543072 3.899024 2.464109 16 H 3.531611 2.979641 1.910467 3.605135 4.509785 17 H 6.459587 3.249465 4.426375 1.952319 7.852241 18 H 4.831702 6.762055 6.583348 8.285015 3.883824 19 H 1.009477 3.193391 2.618247 4.429532 2.139576 20 H 2.671988 2.172685 1.101848 2.715082 4.079521 21 H 4.732823 2.172652 2.668178 1.103833 6.192591 22 H 5.091527 2.164728 2.687953 1.096042 6.469146 23 H 2.078831 5.250229 4.554513 6.624626 1.091429 24 H 2.091766 5.190892 4.155944 6.537772 1.094058 25 H 2.718380 4.742848 4.656773 6.278111 2.174292 26 H 2.770535 4.791238 4.355371 6.295916 2.158227 27 H 4.347714 2.179280 2.735829 2.797587 5.388705 28 H 3.268232 2.195652 2.761234 2.805441 4.574785 29 H 4.235708 2.167180 3.505046 2.675665 5.432142 30 H 2.674765 2.197411 2.921493 3.475970 3.717821 31 H 4.770753 2.170844 3.500998 2.714709 5.839616 32 H 3.410474 2.191685 2.877376 3.485327 4.258651 11 12 13 14 15 11 C 0.000000 12 C 4.824430 0.000000 13 C 4.872061 2.528209 0.000000 14 C 1.522549 6.271493 6.351178 0.000000 15 C 3.155942 3.172671 3.045682 4.573454 0.000000 16 H 5.022541 4.294573 3.130984 6.360296 2.194565 17 H 8.179161 3.767935 3.710130 9.691475 5.786955 18 H 2.396684 6.639397 6.152584 1.923949 5.220195 19 H 3.199923 2.742801 4.082162 4.463431 2.041577 20 H 5.067983 2.729977 3.488307 6.471788 2.165021 21 H 6.893052 2.750987 3.473913 8.385631 4.152821 22 H 6.928070 3.457661 2.733388 8.440448 4.111332 23 H 2.164255 4.800603 5.732045 2.718781 3.326811 24 H 2.156349 5.262810 5.493692 2.791470 2.704653 25 H 1.099337 4.313635 4.567895 2.140843 3.452616 26 H 1.096277 4.923923 4.406038 2.164650 2.935675 27 H 5.329708 3.484237 1.094712 6.771915 3.264564 28 H 5.231900 1.099677 3.494213 6.618199 3.455147 29 H 5.628607 1.092883 2.819154 7.039077 4.198053 30 H 3.899661 1.094936 2.740716 5.297509 2.960425 31 H 5.641495 2.802880 1.093248 7.081967 4.090140 32 H 3.936908 2.758529 1.096146 5.371507 2.783744 16 17 18 19 20 16 H 0.000000 17 H 5.363995 0.000000 18 H 6.675678 9.724718 0.000000 19 H 4.078021 6.172408 5.534359 0.000000 20 H 2.712493 4.610688 7.256597 2.464062 0.000000 21 H 4.002428 2.391521 8.843154 4.354291 2.432012 22 H 3.195027 2.273147 8.596199 5.054873 3.070997 23 H 5.434857 8.373014 4.350818 2.298980 4.553683 24 H 4.412699 8.414907 4.214958 2.866010 4.357696 25 H 5.383071 7.767068 2.556267 3.174524 5.147612 26 H 4.434076 7.930333 2.319288 3.644105 5.040448 27 H 2.613799 3.962754 6.504624 4.718537 3.760521 28 H 4.654302 4.086320 7.257449 2.546570 2.465797 29 H 5.120027 3.336505 7.223206 3.776250 3.687390 30 H 4.508585 4.764194 5.656034 2.325628 3.206672 31 H 4.149536 3.298910 6.717611 4.872584 4.316813 32 H 3.383766 4.736204 5.071031 3.783795 3.840062 21 22 23 24 25 21 H 0.000000 22 H 1.777785 0.000000 23 H 6.632745 7.152776 0.000000 24 H 6.643992 6.802545 1.762747 0.000000 25 H 6.679257 6.799619 2.551835 3.070045 0.000000 26 H 6.783791 6.540900 3.062455 2.466909 1.765391 27 H 3.781782 2.562456 6.281716 5.743385 5.210319 28 H 2.597090 3.798787 4.732100 5.338008 4.801771 29 H 3.019214 3.692097 5.733054 6.285122 4.974637 30 H 3.786068 4.321077 4.028128 4.637484 3.281329 31 H 3.745877 3.019737 6.549485 6.472600 5.172664 32 H 4.331149 3.763355 5.070960 4.858164 3.599660 26 27 28 29 30 26 H 0.000000 27 H 4.684791 0.000000 28 H 5.478923 4.339492 0.000000 29 H 5.710480 3.824549 1.765124 0.000000 30 H 4.105609 3.745983 1.781893 1.768994 0.000000 31 H 5.217993 1.773487 3.828260 2.653266 3.101101 32 H 3.446589 1.772299 3.757153 3.163989 2.516301 31 32 31 H 0.000000 32 H 1.775343 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.188319 2.022343 0.517511 2 8 0 -4.514751 -1.381931 0.016317 3 8 0 4.786665 -1.087617 1.153791 4 8 0 4.879036 0.013865 -0.777056 5 8 0 0.334431 1.543250 0.929643 6 7 0 0.671349 0.485215 -1.047885 7 6 0 -2.321797 -0.368981 -0.037163 8 6 0 -1.649250 1.017601 -0.314736 9 6 0 -3.841128 -0.139841 -0.181257 10 6 0 2.128832 0.520824 -0.959277 11 6 0 2.679000 -0.409079 0.128432 12 6 0 -1.882739 -1.424933 -1.068943 13 6 0 -2.006312 -0.849359 1.389774 14 6 0 4.200746 -0.452254 0.104396 15 6 0 -0.122053 1.027760 -0.094198 16 1 0 -1.471628 2.226596 1.153823 17 1 0 -5.462230 -1.194682 0.084995 18 1 0 4.110463 -1.379371 1.787810 19 1 0 0.242177 0.107960 -1.880070 20 1 0 -1.857382 1.289138 -1.362123 21 1 0 -4.054044 0.260070 -1.187829 22 1 0 -4.160682 0.609497 0.552013 23 1 0 2.536837 0.239095 -1.931583 24 1 0 2.449722 1.545997 -0.751882 25 1 0 2.300577 -1.430980 -0.016670 26 1 0 2.321061 -0.070010 1.107583 27 1 0 -2.252853 -0.072671 2.120778 28 1 0 -2.010614 -1.059260 -2.098127 29 1 0 -2.501469 -2.319678 -0.964077 30 1 0 -0.837437 -1.720302 -0.931155 31 1 0 -2.595437 -1.740163 1.623422 32 1 0 -0.944792 -1.097461 1.504479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2633370 0.2343907 0.2234769 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.1079945476 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -784.067265304 A.U. after 9 cycles Convg = 0.4735D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000236311 RMS 0.000038502 Step number 29 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.21D-02 DXMaxT set to 4.04D-01 Eigenvalues --- 0.00133 0.00218 0.00234 0.00265 0.00348 Eigenvalues --- 0.00419 0.00548 0.00632 0.01291 0.01395 Eigenvalues --- 0.01490 0.02287 0.02878 0.03242 0.04021 Eigenvalues --- 0.04374 0.04544 0.04712 0.05078 0.05165 Eigenvalues --- 0.05328 0.05411 0.05510 0.05542 0.05556 Eigenvalues --- 0.05598 0.05711 0.05953 0.06149 0.06560 Eigenvalues --- 0.08655 0.09437 0.09764 0.11381 0.12929 Eigenvalues --- 0.13032 0.13691 0.14823 0.15249 0.15869 Eigenvalues --- 0.15884 0.15999 0.16010 0.16071 0.16090 Eigenvalues --- 0.16122 0.16167 0.16457 0.18052 0.19737 Eigenvalues --- 0.20826 0.21939 0.22241 0.23008 0.23821 Eigenvalues --- 0.24214 0.25912 0.26113 0.26413 0.27319 Eigenvalues --- 0.27794 0.28566 0.28764 0.33091 0.34121 Eigenvalues --- 0.34263 0.34385 0.34452 0.34501 0.34532 Eigenvalues --- 0.34585 0.34608 0.34615 0.34679 0.34738 Eigenvalues --- 0.34819 0.35569 0.36682 0.37628 0.41443 Eigenvalues --- 0.41767 0.46673 0.50599 0.51438 0.53753 Eigenvalues --- 0.62436 0.71543 0.75781 0.93484 0.98454 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87200 -0.37503 0.50303 Cosine: 0.907 > 0.500 Length: 1.112 GDIIS step was calculated using 3 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01109713 RMS(Int)= 0.00004287 Iteration 2 RMS(Cart)= 0.00006588 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66762 0.00003 -0.00018 0.00032 0.00014 2.66776 R2 1.85180 -0.00003 -0.00006 -0.00006 -0.00012 1.85168 R3 2.69615 -0.00000 -0.00002 0.00001 -0.00001 2.69614 R4 1.82971 0.00000 -0.00000 -0.00000 -0.00000 1.82971 R5 2.56907 0.00011 -0.00019 0.00013 -0.00006 2.56900 R6 1.83639 -0.00001 0.00009 -0.00009 0.00000 1.83639 R7 2.27890 0.00001 -0.00000 -0.00001 -0.00001 2.27890 R8 2.33162 0.00004 -0.00001 -0.00012 -0.00012 2.33149 R9 2.76015 0.00007 -0.00002 -0.00012 -0.00014 2.76001 R10 2.55872 0.00002 0.00000 0.00021 0.00021 2.55893 R11 1.90763 0.00001 0.00010 -0.00006 0.00004 1.90767 R12 2.95908 0.00006 0.00022 -0.00010 0.00012 2.95920 R13 2.91633 0.00004 0.00013 -0.00010 0.00002 2.91635 R14 2.91065 0.00000 -0.00007 0.00006 -0.00001 2.91065 R15 2.90701 0.00001 -0.00005 0.00009 0.00004 2.90705 R16 2.91598 -0.00006 0.00005 -0.00023 -0.00018 2.91581 R17 2.08219 -0.00000 -0.00002 -0.00008 -0.00010 2.08209 R18 2.08594 -0.00000 0.00000 -0.00000 0.00000 2.08594 R19 2.07122 -0.00001 -0.00000 0.00002 0.00002 2.07124 R20 2.89721 0.00003 -0.00002 0.00015 0.00013 2.89734 R21 2.06250 0.00001 0.00007 -0.00001 0.00006 2.06257 R22 2.06747 0.00001 -0.00015 -0.00002 -0.00017 2.06730 R23 2.87720 -0.00004 0.00015 -0.00005 0.00010 2.87730 R24 2.07745 0.00001 0.00005 -0.00003 0.00001 2.07746 R25 2.07166 -0.00004 0.00008 -0.00002 0.00005 2.07172 R26 2.07809 -0.00000 0.00001 -0.00003 -0.00002 2.07807 R27 2.06525 -0.00000 0.00001 -0.00001 -0.00001 2.06524 R28 2.06913 -0.00001 0.00003 -0.00002 0.00000 2.06913 R29 2.06871 0.00001 -0.00004 0.00008 0.00005 2.06875 R30 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R31 2.07142 -0.00001 0.00001 -0.00008 -0.00007 2.07134 A1 1.82543 -0.00002 0.00011 -0.00036 -0.00025 1.82518 A2 1.87914 -0.00000 0.00004 -0.00006 -0.00001 1.87912 A3 1.92200 -0.00001 0.00014 -0.00010 0.00004 1.92204 A4 2.13201 0.00024 0.00036 0.00001 0.00040 2.13241 A5 2.07528 -0.00011 0.00006 -0.00010 -0.00002 2.07526 A6 2.07289 -0.00013 -0.00003 -0.00027 -0.00028 2.07261 A7 1.84919 0.00002 -0.00001 0.00010 0.00009 1.84928 A8 1.94539 0.00000 0.00005 -0.00029 -0.00024 1.94515 A9 1.93142 -0.00002 -0.00013 0.00026 0.00013 1.93156 A10 1.89640 -0.00003 -0.00008 0.00003 -0.00005 1.89635 A11 1.91227 -0.00000 0.00002 -0.00011 -0.00009 1.91219 A12 1.92712 0.00003 0.00014 0.00001 0.00015 1.92727 A13 1.94092 0.00001 -0.00008 0.00050 0.00043 1.94135 A14 1.86398 -0.00004 -0.00003 -0.00011 -0.00014 1.86384 A15 1.88902 0.00002 0.00021 -0.00067 -0.00045 1.88857 A16 1.98841 0.00004 -0.00016 0.00008 -0.00008 1.98833 A17 1.88136 -0.00001 0.00005 -0.00010 -0.00005 1.88130 A18 1.89778 -0.00002 0.00003 0.00025 0.00027 1.89805 A19 1.89930 0.00002 0.00005 0.00010 0.00015 1.89945 A20 1.92902 -0.00001 -0.00007 0.00000 -0.00007 1.92895 A21 1.94432 -0.00001 0.00004 -0.00012 -0.00008 1.94423 A22 1.90586 -0.00000 -0.00001 0.00006 0.00006 1.90592 A23 1.90295 0.00000 -0.00004 0.00005 0.00001 1.90295 A24 1.88193 0.00000 0.00003 -0.00009 -0.00006 1.88187 A25 1.96745 0.00010 0.00014 -0.00004 0.00010 1.96755 A26 1.88882 -0.00001 0.00033 0.00021 0.00054 1.88936 A27 1.90394 -0.00005 -0.00084 -0.00006 -0.00090 1.90304 A28 1.91912 -0.00008 0.00008 -0.00010 -0.00003 1.91909 A29 1.90562 0.00003 0.00027 -0.00005 0.00022 1.90584 A30 1.87665 0.00000 0.00001 0.00005 0.00006 1.87671 A31 1.94407 -0.00003 0.00002 0.00023 0.00025 1.94431 A32 1.92479 0.00000 0.00026 -0.00012 0.00015 1.92493 A33 1.90594 0.00003 0.00016 0.00008 0.00023 1.90617 A34 1.89189 0.00001 -0.00001 0.00003 0.00002 1.89191 A35 1.92752 0.00000 -0.00026 -0.00022 -0.00048 1.92704 A36 1.86816 -0.00001 -0.00018 -0.00001 -0.00019 1.86797 A37 1.94531 0.00001 0.00002 -0.00000 0.00002 1.94533 A38 1.91306 -0.00001 -0.00003 0.00004 0.00001 1.91307 A39 1.95279 0.00003 0.00012 -0.00001 0.00011 1.95290 A40 1.87152 0.00000 -0.00001 0.00004 0.00003 1.87154 A41 1.89493 -0.00002 0.00000 -0.00021 -0.00021 1.89472 A42 1.88342 -0.00001 -0.00011 0.00015 0.00004 1.88346 A43 1.93015 -0.00003 -0.00010 0.00006 -0.00005 1.93010 A44 1.92003 0.00000 0.00004 -0.00004 0.00000 1.92003 A45 1.94588 0.00001 0.00001 0.00014 0.00015 1.94603 A46 1.89024 0.00001 0.00006 -0.00021 -0.00015 1.89009 A47 1.88473 0.00001 -0.00004 -0.00012 -0.00016 1.88458 A48 1.89132 0.00000 0.00003 0.00016 0.00019 1.89151 A49 2.09721 -0.00001 0.00006 -0.00004 0.00002 2.09723 A50 2.01731 -0.00001 0.00007 -0.00011 -0.00004 2.01727 A51 2.16849 0.00003 -0.00013 0.00015 0.00002 2.16851 A52 2.13540 0.00017 0.00036 -0.00002 0.00034 2.13573 A53 2.08003 -0.00011 -0.00023 0.00020 -0.00003 2.08000 A54 2.06761 -0.00006 -0.00013 -0.00018 -0.00031 2.06731 D1 1.90093 -0.00002 0.00051 -0.00720 -0.00669 1.89424 D2 -0.27827 -0.00006 0.00078 -0.00754 -0.00676 -0.28504 D3 -2.31884 -0.00002 0.00066 -0.00744 -0.00678 -2.32562 D4 2.96315 -0.00000 -0.00050 -0.00103 -0.00153 2.96162 D5 -1.22729 -0.00000 -0.00052 -0.00089 -0.00141 -1.22870 D6 0.86460 -0.00001 -0.00050 -0.00108 -0.00158 0.86301 D7 3.11058 -0.00001 0.00006 0.00057 0.00062 3.11121 D8 -0.05050 0.00000 0.00007 0.00054 0.00061 -0.04989 D9 1.24219 0.00010 0.00933 0.00301 0.01234 1.25453 D10 -2.91458 0.00006 0.00975 0.00300 0.01275 -2.90183 D11 -0.87773 0.00003 0.00949 0.00314 0.01263 -0.86509 D12 -1.98372 0.00006 0.01580 -0.00207 0.01374 -1.96998 D13 0.14270 0.00002 0.01622 -0.00208 0.01414 0.15685 D14 2.17955 -0.00001 0.01596 -0.00193 0.01403 2.19358 D15 -0.04547 0.00004 0.00287 -0.00208 0.00079 -0.04468 D16 3.07805 0.00000 0.00248 -0.00191 0.00057 3.07861 D17 -3.10286 0.00008 -0.00360 0.00298 -0.00061 -3.10347 D18 0.02066 0.00004 -0.00399 0.00315 -0.00084 0.01982 D19 0.94370 0.00002 0.00045 0.00128 0.00173 0.94543 D20 3.05119 0.00001 0.00024 0.00157 0.00181 3.05300 D21 -1.12434 0.00000 0.00021 0.00186 0.00207 -1.12226 D22 3.00362 -0.00000 0.00038 0.00122 0.00160 3.00522 D23 -1.17207 -0.00001 0.00016 0.00152 0.00168 -1.17039 D24 0.93559 -0.00002 0.00013 0.00181 0.00194 0.93752 D25 -1.12778 0.00002 0.00050 0.00121 0.00171 -1.12606 D26 0.97972 0.00001 0.00029 0.00151 0.00180 0.98151 D27 3.08737 0.00001 0.00026 0.00180 0.00205 3.08943 D28 3.10788 0.00000 -0.00020 0.00047 0.00027 3.10815 D29 1.00083 0.00000 -0.00014 0.00037 0.00023 1.00106 D30 -1.05136 0.00000 -0.00015 0.00041 0.00027 -1.05110 D31 1.01562 -0.00000 -0.00021 0.00074 0.00053 1.01615 D32 -1.09143 0.00000 -0.00015 0.00064 0.00049 -1.09094 D33 3.13956 0.00000 -0.00016 0.00068 0.00053 3.14009 D34 -1.09121 -0.00001 -0.00034 0.00078 0.00043 -1.09078 D35 3.08493 -0.00001 -0.00029 0.00068 0.00039 3.08532 D36 1.03274 -0.00001 -0.00029 0.00072 0.00042 1.03317 D37 -0.89134 -0.00000 0.00066 -0.00137 -0.00071 -0.89206 D38 -2.96041 -0.00000 0.00068 -0.00145 -0.00077 -2.96118 D39 1.23416 0.00000 0.00076 -0.00165 -0.00089 1.23327 D40 1.13996 0.00001 0.00063 -0.00140 -0.00077 1.13919 D41 -0.92911 0.00001 0.00065 -0.00147 -0.00083 -0.92993 D42 -3.01772 0.00001 0.00073 -0.00168 -0.00095 -3.01867 D43 -3.04558 -0.00000 0.00069 -0.00151 -0.00082 -3.04641 D44 1.16853 0.00000 0.00071 -0.00158 -0.00087 1.16766 D45 -0.92008 0.00000 0.00079 -0.00179 -0.00100 -0.92108 D46 0.91049 -0.00000 0.00073 -0.00038 0.00035 0.91085 D47 2.99776 -0.00001 0.00077 -0.00062 0.00014 2.99790 D48 -1.18671 0.00001 0.00084 -0.00036 0.00048 -1.18623 D49 -1.12230 -0.00001 0.00081 -0.00059 0.00022 -1.12207 D50 0.96497 -0.00001 0.00084 -0.00083 0.00001 0.96498 D51 3.06368 -0.00000 0.00092 -0.00056 0.00035 3.06404 D52 3.07281 0.00001 0.00080 -0.00056 0.00024 3.07305 D53 -1.12311 0.00001 0.00084 -0.00080 0.00003 -1.12307 D54 0.97561 0.00002 0.00091 -0.00054 0.00037 0.97598 D55 0.34647 -0.00000 0.00053 0.00389 0.00442 0.35089 D56 -2.77763 0.00003 0.00090 0.00373 0.00463 -2.77300 D57 -1.80349 -0.00001 0.00075 0.00327 0.00403 -1.79947 D58 1.35559 0.00002 0.00113 0.00311 0.00424 1.35983 D59 2.38123 -0.00002 0.00078 0.00318 0.00395 2.38519 D60 -0.74287 0.00001 0.00115 0.00302 0.00416 -0.73870 D61 3.04455 -0.00002 0.00044 -0.00031 0.00014 3.04469 D62 0.94312 -0.00000 0.00027 -0.00042 -0.00015 0.94297 D63 -1.10509 -0.00001 0.00024 -0.00038 -0.00014 -1.10523 D64 0.93535 -0.00002 -0.00012 -0.00047 -0.00060 0.93475 D65 -1.16608 -0.00000 -0.00030 -0.00059 -0.00089 -1.16697 D66 3.06890 -0.00001 -0.00033 -0.00055 -0.00088 3.06802 D67 -1.11967 0.00001 -0.00034 -0.00045 -0.00079 -1.12046 D68 3.06209 0.00002 -0.00052 -0.00056 -0.00108 3.06101 D69 1.01388 0.00001 -0.00055 -0.00052 -0.00107 1.01281 D70 2.97552 0.00001 0.00208 -0.00046 0.00162 2.97714 D71 -0.18646 0.00002 0.00210 -0.00049 0.00160 -0.18486 D72 -1.18699 -0.00000 0.00242 -0.00044 0.00198 -1.18501 D73 1.93422 0.00000 0.00243 -0.00047 0.00196 1.93618 D74 0.85447 -0.00001 0.00205 -0.00056 0.00149 0.85596 D75 -2.30751 -0.00000 0.00207 -0.00059 0.00147 -2.30604 Item Value Threshold Converged? Maximum Force 0.000236 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.043495 0.010000 NO RMS Displacement 0.011102 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.154968 0.000000 3 O 7.675749 9.372763 0.000000 4 O 7.462140 9.532085 2.224831 0.000000 5 O 2.601248 5.734940 5.191482 5.093327 0.000000 6 N 3.603430 5.615288 4.925274 4.242968 2.268197 7 C 2.458909 2.416324 7.243313 7.251070 3.410818 8 C 1.411717 3.752326 6.933831 6.622245 2.399795 9 C 2.811465 1.426737 8.782651 8.743227 4.636527 10 C 4.803018 6.980263 3.757486 2.802749 2.799652 11 C 5.463708 7.259254 2.440078 2.416448 3.167644 12 C 3.807398 2.847727 7.026045 6.918295 4.206094 13 C 3.006482 2.908823 6.808119 7.276716 3.376261 14 C 6.871233 8.765193 1.359459 1.205940 4.438475 15 C 2.373219 5.011536 5.495941 5.150082 1.233774 16 H 0.979866 4.853148 7.098442 7.001089 1.945404 17 H 4.611497 0.968240 10.303704 10.449215 6.464938 18 H 7.287175 8.800565 0.971778 3.018341 4.871432 19 H 3.912574 5.335415 5.588219 4.766476 3.156514 20 H 2.044233 4.011488 7.492867 6.880303 3.182263 21 H 3.083655 2.087624 9.241995 8.944660 5.038830 22 H 2.428033 2.092342 9.134278 9.159330 4.607178 23 H 5.609577 7.499028 4.042299 2.621346 3.838267 24 H 4.826665 7.591081 4.004937 2.872752 2.693725 25 H 5.700965 6.817609 2.768378 3.052617 3.706402 26 H 5.019595 7.040248 2.667833 3.177801 2.583544 27 H 2.638486 3.354930 7.193086 7.707647 3.274248 28 H 4.046655 3.293233 7.520228 7.093067 4.627931 29 H 4.599161 2.428575 7.674030 7.741926 5.148941 30 H 4.234001 3.813203 6.015849 5.974742 3.930455 31 H 3.942834 2.528560 7.429487 8.051188 4.452302 32 H 3.499395 3.878201 5.748998 6.361367 2.985947 6 7 8 9 10 6 N 0.000000 7 C 3.274482 0.000000 8 C 2.490994 1.565942 0.000000 9 C 4.637749 1.543267 2.482443 0.000000 10 C 1.460534 4.632621 3.864668 6.056890 0.000000 11 C 2.492897 5.004574 4.582761 6.534050 1.533208 12 C 3.190464 1.540248 2.566806 2.504906 4.459559 13 C 3.863941 1.538346 2.553300 2.517509 4.953536 14 C 3.829492 6.525779 6.049527 8.054154 2.524420 15 C 1.354130 2.606247 1.542978 3.899096 2.464412 16 H 3.532302 2.976940 1.910313 3.603904 4.511275 17 H 6.460704 3.249446 4.426442 1.952305 7.853027 18 H 4.831795 6.761053 6.589851 8.285604 3.884187 19 H 1.009498 3.196162 2.617657 4.429822 2.139514 20 H 2.670588 2.172662 1.101796 2.714104 4.078698 21 H 4.731605 2.172705 2.668491 1.103833 6.191267 22 H 5.092198 2.164751 2.687977 1.096052 6.470075 23 H 2.079187 5.255429 4.553734 6.627084 1.091463 24 H 2.090984 5.187657 4.152995 6.535016 1.093968 25 H 2.718579 4.747294 4.662496 6.281301 2.174466 26 H 2.770928 4.788317 4.360934 6.295452 2.158481 27 H 4.352567 2.179285 2.736159 2.797385 5.393806 28 H 3.267367 2.195656 2.761305 2.805031 4.572845 29 H 4.237017 2.167183 3.505013 2.675996 5.431966 30 H 2.676562 2.197487 2.920946 3.476044 3.717686 31 H 4.775477 2.170867 3.501168 2.714645 5.843891 32 H 3.416883 2.191784 2.877449 3.485338 4.264418 11 12 13 14 15 11 C 0.000000 12 C 4.815768 0.000000 13 C 4.879354 2.528356 0.000000 14 C 1.522603 6.264814 6.358250 0.000000 15 C 3.162444 3.171336 3.046756 4.578243 0.000000 16 H 5.035203 4.292158 3.125850 6.370982 2.195364 17 H 8.179024 3.768594 3.709366 9.691815 5.786955 18 H 2.396660 6.622716 6.159025 1.923947 5.229376 19 H 3.195076 2.746403 4.088125 4.460105 2.041531 20 H 5.068612 2.730554 3.488427 6.472207 2.165105 21 H 6.891132 2.750753 3.473921 8.383869 4.152562 22 H 6.933753 3.457649 2.733525 8.445692 4.111939 23 H 2.164320 4.807611 5.742549 2.718881 3.326305 24 H 2.156504 5.261022 5.488705 2.792343 2.699919 25 H 1.099344 4.304493 4.584817 2.140913 3.461856 26 H 1.096307 4.909179 4.405649 2.164372 2.943951 27 H 5.342850 3.484356 1.094737 6.784062 3.266604 28 H 5.220437 1.099666 3.494360 6.608642 3.453803 29 H 5.618725 1.092879 2.818909 7.031182 4.196799 30 H 3.887969 1.094938 2.741422 5.288948 2.958440 31 H 5.646502 2.803045 1.093251 7.087497 4.090963 32 H 3.945317 2.758999 1.096107 5.379538 2.784723 16 17 18 19 20 16 H 0.000000 17 H 5.361629 0.000000 18 H 6.697500 9.721879 0.000000 19 H 4.078081 6.173821 5.527658 0.000000 20 H 2.713879 4.610002 7.258877 2.461354 0.000000 21 H 4.003150 2.391982 8.840460 4.352126 2.431064 22 H 3.193973 2.272565 8.605448 5.054792 3.069379 23 H 5.433526 8.377788 4.350537 2.300299 4.550137 24 H 4.407609 8.412044 4.216510 2.868964 4.358471 25 H 5.399683 7.769633 2.554598 3.166480 5.146397 26 H 4.451772 7.926699 2.319975 3.639813 5.044450 27 H 2.608398 3.961349 6.522505 4.723653 3.760317 28 H 4.653566 4.086742 7.238324 2.547071 2.466701 29 H 5.117131 3.337755 7.202350 3.780119 3.687955 30 H 4.505394 4.765042 5.634259 2.331731 3.207156 31 H 4.144535 3.298041 6.719279 4.878841 4.316809 32 H 3.377846 4.735674 5.076538 3.792012 3.840712 21 22 23 24 25 21 H 0.000000 22 H 1.777755 0.000000 23 H 6.631689 7.154267 0.000000 24 H 6.642677 6.798952 1.762741 0.000000 25 H 6.676523 6.808923 2.552357 3.070183 0.000000 26 H 6.782564 6.546833 3.062647 2.466944 1.765295 27 H 3.781748 2.562402 6.290716 5.737948 5.233690 28 H 2.596413 3.798360 4.735086 5.338547 4.785869 29 H 3.019431 3.692467 5.741711 6.282860 4.964712 30 H 3.785748 4.321207 4.038469 4.634948 3.269339 31 H 3.745761 3.019981 6.561670 6.467752 5.187378 32 H 4.331255 3.763385 5.084883 4.852652 3.621311 26 27 28 29 30 26 H 0.000000 27 H 4.693734 0.000000 28 H 5.464811 4.339595 0.000000 29 H 5.692739 3.824341 1.765129 0.000000 30 H 4.085022 3.746626 1.781752 1.769016 0.000000 31 H 5.213287 1.773416 3.828242 2.653009 3.102044 32 H 3.443013 1.772186 3.757797 3.163904 2.517436 31 32 31 H 0.000000 32 H 1.775436 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.193865 2.021906 0.518598 2 8 0 -4.512268 -1.387867 0.006529 3 8 0 4.787508 -1.107273 1.139719 4 8 0 4.881591 0.031292 -0.769389 5 8 0 0.327998 1.543065 0.939797 6 7 0 0.672888 0.495229 -1.042073 7 6 0 -2.321313 -0.369842 -0.037758 8 6 0 -1.650727 1.018320 -0.312523 9 6 0 -3.840553 -0.144356 -0.188554 10 6 0 2.130014 0.532975 -0.949782 11 6 0 2.680492 -0.414474 0.122618 12 6 0 -1.875201 -1.424574 -1.067753 13 6 0 -2.011103 -0.849534 1.390589 14 6 0 4.202449 -0.453353 0.101344 15 6 0 -0.124274 1.031249 -0.087671 16 1 0 -1.481451 2.222531 1.160745 17 1 0 -5.460322 -1.202541 0.072381 18 1 0 4.110553 -1.413331 1.766147 19 1 0 0.246394 0.120436 -1.876770 20 1 0 -1.856706 1.290212 -1.360188 21 1 0 -4.050087 0.254718 -1.196166 22 1 0 -4.165081 0.604496 0.543042 23 1 0 2.541308 0.269851 -1.925945 24 1 0 2.446849 1.555309 -0.723476 25 1 0 2.305015 -1.434682 -0.040937 26 1 0 2.319945 -0.093668 1.106984 27 1 0 -2.263015 -0.073504 2.120498 28 1 0 -2.000149 -1.059360 -2.097449 29 1 0 -2.491685 -2.321130 -0.965190 30 1 0 -0.829540 -1.716839 -0.926108 31 1 0 -2.599138 -1.741760 1.621553 32 1 0 -0.949519 -1.094801 1.510315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614054 0.2344132 0.2232516 259 basis functions, 488 primitive gaussians, 259 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1070.9275654048 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) = -784.067268169 A.U. after 10 cycles Convg = 0.8458D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000137684 RMS 0.000015273 Step number 30 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 3.71D-02 DXMaxT set to 4.04D-01 Eigenvalues --- 0.00134 0.00214 0.00235 0.00268 0.00345 Eigenvalues --- 0.00421 0.00509 0.00636 0.01287 0.01389 Eigenvalues --- 0.01471 0.02319 0.02924 0.03293 0.04035 Eigenvalues --- 0.04392 0.04504 0.04746 0.05073 0.05169 Eigenvalues --- 0.05330 0.05407 0.05517 0.05541 0.05557 Eigenvalues --- 0.05601 0.05717 0.05959 0.06165 0.06672 Eigenvalues --- 0.08635 0.09454 0.09771 0.11407 0.12966 Eigenvalues --- 0.13056 0.13690 0.14810 0.15325 0.15858 Eigenvalues --- 0.15905 0.15998 0.16018 0.16065 0.16081 Eigenvalues --- 0.16119 0.16218 0.16450 0.18145 0.19932 Eigenvalues --- 0.20348 0.22049 0.22259 0.23025 0.23917 Eigenvalues --- 0.24246 0.25913 0.26121 0.26433 0.27324 Eigenvalues --- 0.27856 0.28679 0.29017 0.32844 0.34127 Eigenvalues --- 0.34256 0.34401 0.34444 0.34493 0.34533 Eigenvalues --- 0.34551 0.34600 0.34617 0.34674 0.34733 Eigenvalues --- 0.34855 0.35213 0.36553 0.37575 0.41437 Eigenvalues --- 0.41761 0.46680 0.50410 0.51435 0.52859 Eigenvalues --- 0.62492 0.71310 0.75535 0.93610 0.98459 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.307 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.86454 0.32034 -0.05335 -0.21164 -0.09624 DIIS coeff's: 0.16862 0.04550 -0.03761 -0.02125 0.00569 DIIS coeff's: 0.00876 0.01011 -0.00347 Cosine: 0.501 > 0.500 Length: 1.908 GDIIS step was calculated using 13 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00103433 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66776 0.00002 0.00010 0.00003 0.00013 2.66789 R2 1.85168 0.00001 -0.00003 0.00003 0.00000 1.85168 R3 2.69614 -0.00000 0.00000 -0.00000 0.00000 2.69614 R4 1.82971 -0.00000 -0.00000 0.00000 0.00000 1.82971 R5 2.56900 0.00014 0.00021 0.00008 0.00029 2.56929 R6 1.83639 -0.00001 -0.00006 0.00001 -0.00004 1.83635 R7 2.27890 -0.00003 -0.00005 -0.00000 -0.00005 2.27885 R8 2.33149 0.00003 -0.00004 0.00004 -0.00000 2.33149 R9 2.76001 -0.00001 -0.00010 0.00005 -0.00006 2.75995 R10 2.55893 -0.00007 0.00003 -0.00007 -0.00004 2.55890 R11 1.90767 0.00002 -0.00000 0.00003 0.00003 1.90770 R12 2.95920 0.00001 -0.00006 0.00006 0.00000 2.95920 R13 2.91635 0.00001 -0.00002 0.00008 0.00007 2.91642 R14 2.91065 -0.00001 0.00003 -0.00003 -0.00000 2.91065 R15 2.90705 -0.00001 -0.00000 0.00000 0.00000 2.90705 R16 2.91581 -0.00003 -0.00009 -0.00006 -0.00014 2.91567 R17 2.08209 -0.00000 -0.00003 -0.00000 -0.00003 2.08207 R18 2.08594 0.00000 -0.00000 0.00000 0.00000 2.08595 R19 2.07124 -0.00000 -0.00001 0.00000 -0.00001 2.07123 R20 2.89734 -0.00001 0.00003 -0.00006 -0.00003 2.89732 R21 2.06257 0.00000 0.00001 -0.00000 0.00001 2.06258 R22 2.06730 0.00001 0.00001 0.00000 0.00002 2.06732 R23 2.87730 -0.00004 -0.00010 -0.00005 -0.00015 2.87715 R24 2.07746 0.00001 0.00000 0.00002 0.00002 2.07748 R25 2.07172 0.00000 0.00002 -0.00001 0.00001 2.07173 R26 2.07807 0.00000 -0.00000 0.00002 0.00001 2.07808 R27 2.06524 0.00000 -0.00000 0.00000 -0.00000 2.06524 R28 2.06913 -0.00000 -0.00002 0.00000 -0.00001 2.06912 R29 2.06875 -0.00001 0.00000 -0.00002 -0.00001 2.06874 R30 2.06594 -0.00001 -0.00000 -0.00001 -0.00001 2.06593 R31 2.07134 0.00001 -0.00000 0.00000 0.00000 2.07134 A1 1.82518 0.00000 -0.00004 0.00012 0.00007 1.82526 A2 1.87912 0.00000 -0.00001 0.00004 0.00003 1.87915 A3 1.92204 -0.00001 -0.00001 -0.00010 -0.00011 1.92194 A4 2.13241 -0.00001 0.00005 -0.00006 0.00002 2.13242 A5 2.07526 0.00000 -0.00003 0.00001 -0.00000 2.07526 A6 2.07261 0.00001 -0.00007 0.00001 -0.00004 2.07257 A7 1.84928 0.00001 0.00004 -0.00001 0.00004 1.84932 A8 1.94515 0.00001 -0.00002 0.00002 0.00000 1.94515 A9 1.93156 -0.00002 0.00009 -0.00013 -0.00004 1.93151 A10 1.89635 -0.00001 -0.00001 -0.00003 -0.00005 1.89631 A11 1.91219 0.00001 -0.00003 0.00002 -0.00001 1.91218 A12 1.92727 0.00001 -0.00007 0.00012 0.00006 1.92732 A13 1.94135 0.00002 0.00003 0.00010 0.00013 1.94149 A14 1.86384 -0.00000 0.00001 -0.00007 -0.00005 1.86379 A15 1.88857 -0.00000 -0.00015 0.00009 -0.00006 1.88851 A16 1.98833 -0.00002 0.00001 -0.00015 -0.00014 1.98819 A17 1.88130 0.00000 0.00002 0.00001 0.00003 1.88133 A18 1.89805 0.00001 0.00007 0.00002 0.00009 1.89814 A19 1.89945 0.00000 -0.00006 0.00008 0.00002 1.89947 A20 1.92895 -0.00000 0.00003 -0.00009 -0.00006 1.92889 A21 1.94423 0.00001 0.00003 0.00002 0.00005 1.94429 A22 1.90592 -0.00001 -0.00001 -0.00003 -0.00004 1.90588 A23 1.90295 -0.00000 0.00002 -0.00002 0.00000 1.90295 A24 1.88187 0.00001 -0.00000 0.00004 0.00003 1.88190 A25 1.96755 -0.00003 0.00004 -0.00018 -0.00013 1.96742 A26 1.88936 0.00001 0.00003 -0.00002 0.00001 1.88937 A27 1.90304 0.00002 -0.00006 0.00019 0.00013 1.90318 A28 1.91909 0.00001 -0.00003 -0.00001 -0.00004 1.91905 A29 1.90584 0.00001 0.00003 0.00005 0.00008 1.90593 A30 1.87671 -0.00001 -0.00002 -0.00004 -0.00005 1.87666 A31 1.94431 0.00001 0.00003 0.00003 0.00007 1.94438 A32 1.92493 -0.00001 -0.00005 -0.00005 -0.00010 1.92483 A33 1.90617 -0.00001 0.00004 -0.00003 0.00001 1.90618 A34 1.89191 -0.00001 -0.00002 -0.00003 -0.00005 1.89186 A35 1.92704 0.00000 0.00005 0.00002 0.00007 1.92710 A36 1.86797 0.00001 -0.00005 0.00007 0.00001 1.86798 A37 1.94533 -0.00000 -0.00003 -0.00001 -0.00004 1.94529 A38 1.91307 -0.00000 0.00001 -0.00000 0.00001 1.91308 A39 1.95290 0.00001 -0.00004 0.00005 0.00001 1.95291 A40 1.87154 0.00000 -0.00001 -0.00001 -0.00002 1.87153 A41 1.89472 -0.00000 0.00000 -0.00006 -0.00006 1.89466 A42 1.88346 0.00000 0.00007 0.00003 0.00010 1.88356 A43 1.93010 -0.00002 0.00004 -0.00014 -0.00009 1.93001 A44 1.92003 -0.00000 -0.00009 0.00005 -0.00004 1.91999 A45 1.94603 0.00001 0.00002 0.00004 0.00006 1.94609 A46 1.89009 0.00001 0.00002 0.00002 0.00004 1.89014 A47 1.88458 0.00001 -0.00000 0.00000 -0.00000 1.88457 A48 1.89151 0.00000 0.00001 0.00002 0.00003 1.89154 A49 2.09723 0.00000 -0.00004 0.00002 -0.00002 2.09721 A50 2.01727 -0.00001 -0.00004 -0.00004 -0.00008 2.01720 A51 2.16851 0.00001 0.00008 0.00002 0.00010 2.16861 A52 2.13573 0.00001 0.00006 0.00004 0.00010 2.13583 A53 2.08000 -0.00002 0.00004 -0.00010 -0.00006 2.07995 A54 2.06731 0.00001 -0.00010 0.00006 -0.00004 2.06727 D1 1.89424 -0.00001 -0.00067 -0.00037 -0.00104 1.89321 D2 -0.28504 0.00001 -0.00071 -0.00020 -0.00091 -0.28595 D3 -2.32562 0.00000 -0.00072 -0.00024 -0.00096 -2.32658 D4 2.96162 0.00000 -0.00015 -0.00023 -0.00038 2.96125 D5 -1.22870 -0.00001 -0.00018 -0.00027 -0.00046 -1.22915 D6 0.86301 -0.00000 -0.00015 -0.00027 -0.00042 0.86259 D7 3.11121 -0.00001 -0.00008 -0.00015 -0.00023 3.11097 D8 -0.04989 -0.00000 0.00014 -0.00010 0.00005 -0.04985 D9 1.25453 0.00000 0.00053 0.00017 0.00070 1.25524 D10 -2.90183 -0.00000 0.00054 0.00004 0.00058 -2.90125 D11 -0.86509 0.00000 0.00050 0.00009 0.00059 -0.86450 D12 -1.96998 0.00000 0.00072 -0.00034 0.00038 -1.96960 D13 0.15685 -0.00000 0.00072 -0.00047 0.00025 0.15710 D14 2.19358 0.00000 0.00069 -0.00042 0.00027 2.19385 D15 -0.04468 0.00000 0.00016 -0.00014 0.00003 -0.04465 D16 3.07861 0.00001 0.00032 -0.00008 0.00024 3.07886 D17 -3.10347 0.00000 -0.00002 0.00037 0.00035 -3.10312 D18 0.01982 0.00001 0.00014 0.00043 0.00057 0.02039 D19 0.94543 0.00001 -0.00029 0.00034 0.00005 0.94548 D20 3.05300 0.00000 -0.00024 0.00022 -0.00002 3.05299 D21 -1.12226 -0.00000 -0.00014 0.00017 0.00003 -1.12224 D22 3.00522 0.00000 -0.00029 0.00031 0.00002 3.00524 D23 -1.17039 -0.00001 -0.00024 0.00020 -0.00005 -1.17044 D24 0.93752 -0.00001 -0.00014 0.00014 -0.00001 0.93752 D25 -1.12606 0.00001 -0.00033 0.00040 0.00006 -1.12600 D26 0.98151 0.00000 -0.00028 0.00028 -0.00001 0.98150 D27 3.08943 -0.00000 -0.00018 0.00022 0.00004 3.08947 D28 3.10815 -0.00000 -0.00045 -0.00007 -0.00052 3.10763 D29 1.00106 0.00001 -0.00043 0.00000 -0.00043 1.00063 D30 -1.05110 0.00001 -0.00043 -0.00001 -0.00044 -1.05154 D31 1.01615 -0.00001 -0.00044 -0.00008 -0.00052 1.01563 D32 -1.09094 0.00000 -0.00043 -0.00000 -0.00043 -1.09137 D33 3.14009 -0.00000 -0.00042 -0.00002 -0.00044 3.13965 D34 -1.09078 -0.00001 -0.00033 -0.00022 -0.00055 -1.09133 D35 3.08532 -0.00001 -0.00032 -0.00015 -0.00046 3.08486 D36 1.03317 -0.00001 -0.00031 -0.00016 -0.00048 1.03269 D37 -0.89206 -0.00000 0.00000 -0.00030 -0.00029 -0.89235 D38 -2.96118 -0.00000 0.00002 -0.00028 -0.00026 -2.96143 D39 1.23327 -0.00001 -0.00004 -0.00035 -0.00039 1.23288 D40 1.13919 0.00000 0.00004 -0.00031 -0.00027 1.13891 D41 -0.92993 0.00000 0.00006 -0.00029 -0.00024 -0.93017 D42 -3.01867 -0.00000 -0.00001 -0.00036 -0.00037 -3.01904 D43 -3.04641 0.00000 -0.00005 -0.00023 -0.00028 -3.04669 D44 1.16766 0.00001 -0.00003 -0.00022 -0.00024 1.16742 D45 -0.92108 0.00000 -0.00010 -0.00028 -0.00038 -0.92146 D46 0.91085 -0.00000 0.00029 0.00015 0.00045 0.91129 D47 2.99790 -0.00000 0.00029 0.00013 0.00042 2.99832 D48 -1.18623 0.00000 0.00026 0.00022 0.00047 -1.18575 D49 -1.12207 -0.00000 0.00020 0.00023 0.00043 -1.12164 D50 0.96498 -0.00000 0.00020 0.00021 0.00040 0.96539 D51 3.06404 -0.00000 0.00017 0.00029 0.00046 3.06449 D52 3.07305 0.00001 0.00028 0.00018 0.00046 3.07352 D53 -1.12307 0.00000 0.00028 0.00016 0.00043 -1.12264 D54 0.97598 0.00001 0.00024 0.00024 0.00049 0.97647 D55 0.35089 0.00001 0.00060 0.00035 0.00095 0.35184 D56 -2.77300 0.00000 0.00045 0.00029 0.00074 -2.77226 D57 -1.79947 0.00000 0.00054 0.00036 0.00091 -1.79856 D58 1.35983 -0.00000 0.00039 0.00031 0.00070 1.36052 D59 2.38519 0.00001 0.00047 0.00043 0.00090 2.38608 D60 -0.73870 0.00000 0.00032 0.00037 0.00069 -0.73802 D61 3.04469 -0.00001 0.00010 0.00012 0.00023 3.04492 D62 0.94297 -0.00000 0.00014 0.00018 0.00032 0.94329 D63 -1.10523 0.00000 0.00021 0.00015 0.00036 -1.10487 D64 0.93475 0.00000 0.00006 0.00027 0.00033 0.93508 D65 -1.16697 0.00000 0.00009 0.00033 0.00042 -1.16655 D66 3.06802 0.00001 0.00017 0.00030 0.00046 3.06848 D67 -1.12046 -0.00000 0.00008 0.00028 0.00037 -1.12009 D68 3.06101 0.00000 0.00011 0.00034 0.00046 3.06147 D69 1.01281 0.00001 0.00019 0.00031 0.00050 1.01331 D70 2.97714 -0.00000 -0.00003 -0.00014 -0.00018 2.97696 D71 -0.18486 0.00001 0.00020 -0.00008 0.00011 -0.18475 D72 -1.18501 -0.00001 -0.00009 -0.00021 -0.00030 -1.18531 D73 1.93618 0.00000 0.00014 -0.00016 -0.00001 1.93616 D74 0.85596 -0.00001 -0.00013 -0.00014 -0.00028 0.85568 D75 -2.30604 0.00001 0.00010 -0.00009 0.00001 -2.30603 Item Value Threshold Converged? Maximum Force 0.000138 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.004234 0.010000 YES RMS Displacement 0.001034 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.4117 -DE/DX = 0.0 ! ! R2 R(1,16) 0.9799 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4267 -DE/DX = 0.0 ! ! R4 R(2,17) 0.9682 -DE/DX = 0.0 ! ! R5 R(3,14) 1.3595 -DE/DX = 0.0001 ! ! R6 R(3,18) 0.9718 -DE/DX = 0.0 ! ! R7 R(4,14) 1.2059 -DE/DX = 0.0 ! ! R8 R(5,15) 1.2338 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4605 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3541 -DE/DX = -0.0001 ! ! R11 R(6,19) 1.0095 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5659 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5433 -DE/DX = 0.0 ! ! R14 R(7,12) 1.5402 -DE/DX = 0.0 ! ! R15 R(7,13) 1.5383 -DE/DX = 0.0 ! ! R16 R(8,15) 1.543 -DE/DX = 0.0 ! ! R17 R(8,20) 1.1018 -DE/DX = 0.0 ! ! R18 R(9,21) 1.1038 -DE/DX = 0.0 ! ! R19 R(9,22) 1.0961 -DE/DX = 0.0 ! ! R20 R(10,11) 1.5332 -DE/DX = 0.0 ! ! R21 R(10,23) 1.0915 -DE/DX = 0.0 ! ! R22 R(10,24) 1.094 -DE/DX = 0.0 ! ! R23 R(11,14) 1.5226 -DE/DX = 0.0 ! ! R24 R(11,25) 1.0993 -DE/DX = 0.0 ! ! R25 R(11,26) 1.0963 -DE/DX = 0.0 ! ! R26 R(12,28) 1.0997 -DE/DX = 0.0 ! ! R27 R(12,29) 1.0929 -DE/DX = 0.0 ! ! R28 R(12,30) 1.0949 -DE/DX = 0.0 ! ! R29 R(13,27) 1.0947 -DE/DX = 0.0 ! ! R30 R(13,31) 1.0933 -DE/DX = 0.0 ! ! R31 R(13,32) 1.0961 -DE/DX = 0.0 ! ! A1 A(8,1,16) 104.5752 -DE/DX = 0.0 ! ! A2 A(9,2,17) 107.6658 -DE/DX = 0.0 ! ! A3 A(14,3,18) 110.1249 -DE/DX = 0.0 ! ! A4 A(10,6,15) 122.1779 -DE/DX = 0.0 ! ! A5 A(10,6,19) 118.9037 -DE/DX = 0.0 ! ! A6 A(15,6,19) 118.7519 -DE/DX = 0.0 ! ! A7 A(8,7,9) 105.9559 -DE/DX = 0.0 ! ! A8 A(8,7,12) 111.4489 -DE/DX = 0.0 ! ! A9 A(8,7,13) 110.67 -DE/DX = 0.0 ! ! A10 A(9,7,12) 108.6531 -DE/DX = 0.0 ! ! A11 A(9,7,13) 109.5602 -DE/DX = 0.0 ! ! A12 A(12,7,13) 110.4242 -DE/DX = 0.0 ! ! A13 A(1,8,7) 111.2313 -DE/DX = 0.0 ! ! A14 A(1,8,15) 106.79 -DE/DX = 0.0 ! ! A15 A(1,8,20) 108.207 -DE/DX = 0.0 ! ! A16 A(7,8,15) 113.9227 -DE/DX = 0.0 ! ! A17 A(7,8,20) 107.7907 -DE/DX = 0.0 ! ! A18 A(15,8,20) 108.7503 -DE/DX = 0.0 ! ! A19 A(2,9,7) 108.8305 -DE/DX = 0.0 ! ! A20 A(2,9,21) 110.5209 -DE/DX = 0.0 ! ! A21 A(2,9,22) 111.3964 -DE/DX = 0.0 ! ! A22 A(7,9,21) 109.2012 -DE/DX = 0.0 ! ! A23 A(7,9,22) 109.0312 -DE/DX = 0.0 ! ! A24 A(21,9,22) 107.8234 -DE/DX = 0.0 ! ! A25 A(6,10,11) 112.7323 -DE/DX = 0.0 ! ! A26 A(6,10,23) 108.2524 -DE/DX = 0.0 ! ! A27 A(6,10,24) 109.0364 -DE/DX = 0.0 ! ! A28 A(11,10,23) 109.9556 -DE/DX = 0.0 ! ! A29 A(11,10,24) 109.1966 -DE/DX = 0.0 ! ! A30 A(23,10,24) 107.5277 -DE/DX = 0.0 ! ! A31 A(10,11,14) 111.4009 -DE/DX = 0.0 ! ! A32 A(10,11,25) 110.2906 -DE/DX = 0.0 ! ! A33 A(10,11,26) 109.2156 -DE/DX = 0.0 ! ! A34 A(14,11,25) 108.3986 -DE/DX = 0.0 ! ! A35 A(14,11,26) 110.411 -DE/DX = 0.0 ! ! A36 A(25,11,26) 107.0268 -DE/DX = 0.0 ! ! A37 A(7,12,28) 111.459 -DE/DX = 0.0 ! ! A38 A(7,12,29) 109.6108 -DE/DX = 0.0 ! ! A39 A(7,12,30) 111.8932 -DE/DX = 0.0 ! ! A40 A(28,12,29) 107.2316 -DE/DX = 0.0 ! ! A41 A(28,12,30) 108.5596 -DE/DX = 0.0 ! ! A42 A(29,12,30) 107.9141 -DE/DX = 0.0 ! ! A43 A(7,13,27) 110.5866 -DE/DX = 0.0 ! ! A44 A(7,13,31) 110.0098 -DE/DX = 0.0 ! ! A45 A(7,13,32) 111.4995 -DE/DX = 0.0 ! ! A46 A(27,13,31) 108.2942 -DE/DX = 0.0 ! ! A47 A(27,13,32) 107.9782 -DE/DX = 0.0 ! ! A48 A(31,13,32) 108.3754 -DE/DX = 0.0 ! ! A49 A(3,14,4) 120.1622 -DE/DX = 0.0 ! ! A50 A(3,14,11) 115.5812 -DE/DX = 0.0 ! ! A51 A(4,14,11) 124.2463 -DE/DX = 0.0 ! ! A52 A(5,15,6) 122.3686 -DE/DX = 0.0 ! ! A53 A(5,15,8) 119.1754 -DE/DX = 0.0 ! ! A54 A(6,15,8) 118.4479 -DE/DX = 0.0 ! ! D1 D(16,1,8,7) 108.5322 -DE/DX = 0.0 ! ! D2 D(16,1,8,15) -16.3314 -DE/DX = 0.0 ! ! D3 D(16,1,8,20) -133.2483 -DE/DX = 0.0 ! ! D4 D(17,2,9,7) 169.6885 -DE/DX = 0.0 ! ! D5 D(17,2,9,21) -70.3992 -DE/DX = 0.0 ! ! D6 D(17,2,9,22) 49.4471 -DE/DX = 0.0 ! ! D7 D(18,3,14,4) 178.259 -DE/DX = 0.0 ! ! D8 D(18,3,14,11) -2.8586 -DE/DX = 0.0 ! ! D9 D(15,6,10,11) 71.8795 -DE/DX = 0.0 ! ! D10 D(15,6,10,23) -166.2625 -DE/DX = 0.0 ! ! D11 D(15,6,10,24) -49.5662 -DE/DX = 0.0 ! ! D12 D(19,6,10,11) -112.8715 -DE/DX = 0.0 ! ! D13 D(19,6,10,23) 8.9866 -DE/DX = 0.0 ! ! D14 D(19,6,10,24) 125.6828 -DE/DX = 0.0 ! ! D15 D(10,6,15,5) -2.5598 -DE/DX = 0.0 ! ! D16 D(10,6,15,8) 176.3916 -DE/DX = 0.0 ! ! D17 D(19,6,15,5) -177.8158 -DE/DX = 0.0 ! ! D18 D(19,6,15,8) 1.1356 -DE/DX = 0.0 ! ! D19 D(9,7,8,1) 54.1692 -DE/DX = 0.0 ! ! D20 D(9,7,8,15) 174.9242 -DE/DX = 0.0 ! ! D21 D(9,7,8,20) -64.301 -DE/DX = 0.0 ! ! D22 D(12,7,8,1) 172.1863 -DE/DX = 0.0 ! ! D23 D(12,7,8,15) -67.0586 -DE/DX = 0.0 ! ! D24 D(12,7,8,20) 53.7161 -DE/DX = 0.0 ! ! D25 D(13,7,8,1) -64.5186 -DE/DX = 0.0 ! ! D26 D(13,7,8,15) 56.2365 -DE/DX = 0.0 ! ! D27 D(13,7,8,20) 177.0112 -DE/DX = 0.0 ! ! D28 D(8,7,9,2) 178.0838 -DE/DX = 0.0 ! ! D29 D(8,7,9,21) 57.3563 -DE/DX = 0.0 ! ! D30 D(8,7,9,22) -60.2234 -DE/DX = 0.0 ! ! D31 D(12,7,9,2) 58.221 -DE/DX = 0.0 ! ! D32 D(12,7,9,21) -62.5065 -DE/DX = 0.0 ! ! D33 D(12,7,9,22) 179.9138 -DE/DX = 0.0 ! ! D34 D(13,7,9,2) -62.4968 -DE/DX = 0.0 ! ! D35 D(13,7,9,21) 176.7757 -DE/DX = 0.0 ! ! D36 D(13,7,9,22) 59.196 -DE/DX = 0.0 ! ! D37 D(8,7,12,28) -51.1111 -DE/DX = 0.0 ! ! D38 D(8,7,12,29) -169.663 -DE/DX = 0.0 ! ! D39 D(8,7,12,30) 70.6612 -DE/DX = 0.0 ! ! D40 D(9,7,12,28) 65.2707 -DE/DX = 0.0 ! ! D41 D(9,7,12,29) -53.2812 -DE/DX = 0.0 ! ! D42 D(9,7,12,30) -172.957 -DE/DX = 0.0 ! ! D43 D(13,7,12,28) -174.5462 -DE/DX = 0.0 ! ! D44 D(13,7,12,29) 66.9019 -DE/DX = 0.0 ! ! D45 D(13,7,12,30) -52.7739 -DE/DX = 0.0 ! ! D46 D(8,7,13,27) 52.1876 -DE/DX = 0.0 ! ! D47 D(8,7,13,31) 171.7673 -DE/DX = 0.0 ! ! D48 D(8,7,13,32) -67.9659 -DE/DX = 0.0 ! ! D49 D(9,7,13,27) -64.2901 -DE/DX = 0.0 ! ! D50 D(9,7,13,31) 55.2896 -DE/DX = 0.0 ! ! D51 D(9,7,13,32) 175.5564 -DE/DX = 0.0 ! ! D52 D(12,7,13,27) 176.073 -DE/DX = 0.0 ! ! D53 D(12,7,13,31) -64.3473 -DE/DX = 0.0 ! ! D54 D(12,7,13,32) 55.9195 -DE/DX = 0.0 ! ! D55 D(1,8,15,5) 20.1046 -DE/DX = 0.0 ! ! D56 D(1,8,15,6) -158.8811 -DE/DX = 0.0 ! ! D57 D(7,8,15,5) -103.1019 -DE/DX = 0.0 ! ! D58 D(7,8,15,6) 77.9124 -DE/DX = 0.0 ! ! D59 D(20,8,15,5) 136.6611 -DE/DX = 0.0 ! ! D60 D(20,8,15,6) -42.3246 -DE/DX = 0.0 ! ! D61 D(6,10,11,14) 174.4479 -DE/DX = 0.0 ! ! D62 D(6,10,11,25) 54.0283 -DE/DX = 0.0 ! ! D63 D(6,10,11,26) -63.325 -DE/DX = 0.0 ! ! D64 D(23,10,11,14) 53.5573 -DE/DX = 0.0 ! ! D65 D(23,10,11,25) -66.8623 -DE/DX = 0.0 ! ! D66 D(23,10,11,26) 175.7844 -DE/DX = 0.0 ! ! D67 D(24,10,11,14) -64.1974 -DE/DX = 0.0 ! ! D68 D(24,10,11,25) 175.383 -DE/DX = 0.0 ! ! D69 D(24,10,11,26) 58.0297 -DE/DX = 0.0 ! ! D70 D(10,11,14,3) 170.5774 -DE/DX = 0.0 ! ! D71 D(10,11,14,4) -10.5916 -DE/DX = 0.0 ! ! D72 D(25,11,14,3) -67.8963 -DE/DX = 0.0 ! ! D73 D(25,11,14,4) 110.9347 -DE/DX = 0.0 ! ! D74 D(26,11,14,3) 49.0427 -DE/DX = 0.0 ! ! D75 D(26,11,14,4) -132.1263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.154968 0.000000 3 O 7.675749 9.372763 0.000000 4 O 7.462140 9.532085 2.224831 0.000000 5 O 2.601248 5.734940 5.191482 5.093327 0.000000 6 N 3.603430 5.615288 4.925274 4.242968 2.268197 7 C 2.458909 2.416324 7.243313 7.251070 3.410818 8 C 1.411717 3.752326 6.933831 6.622245 2.399795 9 C 2.811465 1.426737 8.782651 8.743227 4.636527 10 C 4.803018 6.980263 3.757486 2.802749 2.799652 11 C 5.463708 7.259254 2.440078 2.416448 3.167644 12 C 3.807398 2.847727 7.026045 6.918295 4.206094 13 C 3.006482 2.908823 6.808119 7.276716 3.376261 14 C 6.871233 8.765193 1.359459 1.205940 4.438475 15 C 2.373219 5.011536 5.495941 5.150082 1.233774 16 H 0.979866 4.853148 7.098442 7.001089 1.945404 17 H 4.611497 0.968240 10.303704 10.449215 6.464938 18 H 7.287175 8.800565 0.971778 3.018341 4.871432 19 H 3.912574 5.335415 5.588219 4.766476 3.156514 20 H 2.044233 4.011488 7.492867 6.880303 3.182263 21 H 3.083655 2.087624 9.241995 8.944660 5.038830 22 H 2.428033 2.092342 9.134278 9.159330 4.607178 23 H 5.609577 7.499028 4.042299 2.621346 3.838267 24 H 4.826665 7.591081 4.004937 2.872752 2.693725 25 H 5.700965 6.817609 2.768378 3.052617 3.706402 26 H 5.019595 7.040248 2.667833 3.177801 2.583544 27 H 2.638486 3.354930 7.193086 7.707647 3.274248 28 H 4.046655 3.293233 7.520228 7.093067 4.627931 29 H 4.599161 2.428575 7.674030 7.741926 5.148941 30 H 4.234001 3.813203 6.015849 5.974742 3.930455 31 H 3.942834 2.528560 7.429487 8.051188 4.452302 32 H 3.499395 3.878201 5.748998 6.361367 2.985947 6 7 8 9 10 6 N 0.000000 7 C 3.274482 0.000000 8 C 2.490994 1.565942 0.000000 9 C 4.637749 1.543267 2.482443 0.000000 10 C 1.460534 4.632621 3.864668 6.056890 0.000000 11 C 2.492897 5.004574 4.582761 6.534050 1.533208 12 C 3.190464 1.540248 2.566806 2.504906 4.459559 13 C 3.863941 1.538346 2.553300 2.517509 4.953536 14 C 3.829492 6.525779 6.049527 8.054154 2.524420 15 C 1.354130 2.606247 1.542978 3.899096 2.464412 16 H 3.532302 2.976940 1.910313 3.603904 4.511275 17 H 6.460704 3.249446 4.426442 1.952305 7.853027 18 H 4.831795 6.761053 6.589851 8.285604 3.884187 19 H 1.009498 3.196162 2.617657 4.429822 2.139514 20 H 2.670588 2.172662 1.101796 2.714104 4.078698 21 H 4.731605 2.172705 2.668491 1.103833 6.191267 22 H 5.092198 2.164751 2.687977 1.096052 6.470075 23 H 2.079187 5.255429 4.553734 6.627084 1.091463 24 H 2.090984 5.187657 4.152995 6.535016 1.093968 25 H 2.718579 4.747294 4.662496 6.281301 2.174466 26 H 2.770928 4.788317 4.360934 6.295452 2.158481 27 H 4.352567 2.179285 2.736159 2.797385 5.393806 28 H 3.267367 2.195656 2.761305 2.805031 4.572845 29 H 4.237017 2.167183 3.505013 2.675996 5.431966 30 H 2.676562 2.197487 2.920946 3.476044 3.717686 31 H 4.775477 2.170867 3.501168 2.714645 5.843891 32 H 3.416883 2.191784 2.877449 3.485338 4.264418 11 12 13 14 15 11 C 0.000000 12 C 4.815768 0.000000 13 C 4.879354 2.528356 0.000000 14 C 1.522603 6.264814 6.358250 0.000000 15 C 3.162444 3.171336 3.046756 4.578243 0.000000 16 H 5.035203 4.292158 3.125850 6.370982 2.195364 17 H 8.179024 3.768594 3.709366 9.691815 5.786955 18 H 2.396660 6.622716 6.159025 1.923947 5.229376 19 H 3.195076 2.746403 4.088125 4.460105 2.041531 20 H 5.068612 2.730554 3.488427 6.472207 2.165105 21 H 6.891132 2.750753 3.473921 8.383869 4.152562 22 H 6.933753 3.457649 2.733525 8.445692 4.111939 23 H 2.164320 4.807611 5.742549 2.718881 3.326305 24 H 2.156504 5.261022 5.488705 2.792343 2.699919 25 H 1.099344 4.304493 4.584817 2.140913 3.461856 26 H 1.096307 4.909179 4.405649 2.164372 2.943951 27 H 5.342850 3.484356 1.094737 6.784062 3.266604 28 H 5.220437 1.099666 3.494360 6.608642 3.453803 29 H 5.618725 1.092879 2.818909 7.031182 4.196799 30 H 3.887969 1.094938 2.741422 5.288948 2.958440 31 H 5.646502 2.803045 1.093251 7.087497 4.090963 32 H 3.945317 2.758999 1.096107 5.379538 2.784723 16 17 18 19 20 16 H 0.000000 17 H 5.361629 0.000000 18 H 6.697500 9.721879 0.000000 19 H 4.078081 6.173821 5.527658 0.000000 20 H 2.713879 4.610002 7.258877 2.461354 0.000000 21 H 4.003150 2.391982 8.840460 4.352126 2.431064 22 H 3.193973 2.272565 8.605448 5.054792 3.069379 23 H 5.433526 8.377788 4.350537 2.300299 4.550137 24 H 4.407609 8.412044 4.216510 2.868964 4.358471 25 H 5.399683 7.769633 2.554598 3.166480 5.146397 26 H 4.451772 7.926699 2.319975 3.639813 5.044450 27 H 2.608398 3.961349 6.522505 4.723653 3.760317 28 H 4.653566 4.086742 7.238324 2.547071 2.466701 29 H 5.117131 3.337755 7.202350 3.780119 3.687955 30 H 4.505394 4.765042 5.634259 2.331731 3.207156 31 H 4.144535 3.298041 6.719279 4.878841 4.316809 32 H 3.377846 4.735674 5.076538 3.792012 3.840712 21 22 23 24 25 21 H 0.000000 22 H 1.777755 0.000000 23 H 6.631689 7.154267 0.000000 24 H 6.642677 6.798952 1.762741 0.000000 25 H 6.676523 6.808923 2.552357 3.070183 0.000000 26 H 6.782564 6.546833 3.062647 2.466944 1.765295 27 H 3.781748 2.562402 6.290716 5.737948 5.233690 28 H 2.596413 3.798360 4.735086 5.338547 4.785869 29 H 3.019431 3.692467 5.741711 6.282860 4.964712 30 H 3.785748 4.321207 4.038469 4.634948 3.269339 31 H 3.745761 3.019981 6.561670 6.467752 5.187378 32 H 4.331255 3.763385 5.084883 4.852652 3.621311 26 27 28 29 30 26 H 0.000000 27 H 4.693734 0.000000 28 H 5.464811 4.339595 0.000000 29 H 5.692739 3.824341 1.765129 0.000000 30 H 4.085022 3.746626 1.781752 1.769016 0.000000 31 H 5.213287 1.773416 3.828242 2.653009 3.102044 32 H 3.443013 1.772186 3.757797 3.163904 2.517436 31 32 31 H 0.000000 32 H 1.775436 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.193865 2.021906 0.518598 2 8 0 -4.512268 -1.387867 0.006529 3 8 0 4.787508 -1.107273 1.139719 4 8 0 4.881591 0.031292 -0.769389 5 8 0 0.327998 1.543065 0.939797 6 7 0 0.672888 0.495229 -1.042073 7 6 0 -2.321313 -0.369842 -0.037758 8 6 0 -1.650727 1.018320 -0.312523 9 6 0 -3.840553 -0.144356 -0.188554 10 6 0 2.130014 0.532975 -0.949782 11 6 0 2.680492 -0.414474 0.122618 12 6 0 -1.875201 -1.424574 -1.067753 13 6 0 -2.011103 -0.849534 1.390589 14 6 0 4.202449 -0.453353 0.101344 15 6 0 -0.124274 1.031249 -0.087671 16 1 0 -1.481451 2.222531 1.160745 17 1 0 -5.460322 -1.202541 0.072381 18 1 0 4.110553 -1.413331 1.766147 19 1 0 0.246394 0.120436 -1.876770 20 1 0 -1.856706 1.290212 -1.360188 21 1 0 -4.050087 0.254718 -1.196166 22 1 0 -4.165081 0.604496 0.543042 23 1 0 2.541308 0.269851 -1.925945 24 1 0 2.446849 1.555309 -0.723476 25 1 0 2.305015 -1.434682 -0.040937 26 1 0 2.319945 -0.093668 1.106984 27 1 0 -2.263015 -0.073504 2.120498 28 1 0 -2.000149 -1.059360 -2.097449 29 1 0 -2.491685 -2.321130 -0.965190 30 1 0 -0.829540 -1.716839 -0.926108 31 1 0 -2.599138 -1.741760 1.621553 32 1 0 -0.949519 -1.094801 1.510315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614054 0.2344132 0.2232516 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20266 -19.14654 -19.14237 -19.14027 -19.13746 Alpha occ. eigenvalues -- -14.38359 -10.32851 -10.30215 -10.24970 -10.24360 Alpha occ. eigenvalues -- -10.22781 -10.21937 -10.20566 -10.18177 -10.17041 Alpha occ. eigenvalues -- -1.10627 -1.06172 -1.02567 -1.01834 -1.01187 Alpha occ. eigenvalues -- -0.94335 -0.81872 -0.79556 -0.71419 -0.68954 Alpha occ. eigenvalues -- -0.68105 -0.66403 -0.62030 -0.60122 -0.56149 Alpha occ. eigenvalues -- -0.54050 -0.53043 -0.51720 -0.49566 -0.48458 Alpha occ. eigenvalues -- -0.47879 -0.46294 -0.45258 -0.44851 -0.43995 Alpha occ. eigenvalues -- -0.43363 -0.42236 -0.41335 -0.40082 -0.38781 Alpha occ. eigenvalues -- -0.38377 -0.37760 -0.37426 -0.36646 -0.35175 Alpha occ. eigenvalues -- -0.34632 -0.33677 -0.32256 -0.31597 -0.28463 Alpha occ. eigenvalues -- -0.27729 -0.27551 -0.26889 -0.26093 Alpha virt. eigenvalues -- 0.00311 0.00426 0.04794 0.05431 0.07296 Alpha virt. eigenvalues -- 0.08533 0.10539 0.11610 0.12739 0.13229 Alpha virt. eigenvalues -- 0.14618 0.15052 0.15809 0.16054 0.16731 Alpha virt. eigenvalues -- 0.17611 0.18495 0.19156 0.20539 0.20893 Alpha virt. eigenvalues -- 0.21371 0.22058 0.22713 0.23201 0.23496 Alpha virt. eigenvalues -- 0.25024 0.25995 0.28814 0.30240 0.32425 Alpha virt. eigenvalues -- 0.34513 0.38461 0.40657 0.48537 0.50506 Alpha virt. eigenvalues -- 0.51292 0.51978 0.52507 0.54105 0.55127 Alpha virt. eigenvalues -- 0.56093 0.56233 0.57529 0.59093 0.60237 Alpha virt. eigenvalues -- 0.61481 0.62535 0.65332 0.65646 0.67218 Alpha virt. eigenvalues -- 0.68075 0.70792 0.71481 0.72907 0.73268 Alpha virt. eigenvalues -- 0.74487 0.76753 0.77171 0.78256 0.79187 Alpha virt. eigenvalues -- 0.79620 0.81800 0.82503 0.83227 0.83844 Alpha virt. eigenvalues -- 0.85492 0.86796 0.87766 0.88459 0.88893 Alpha virt. eigenvalues -- 0.90429 0.90529 0.91797 0.92553 0.92956 Alpha virt. eigenvalues -- 0.93402 0.93634 0.94200 0.95655 0.96844 Alpha virt. eigenvalues -- 0.97117 0.97974 0.99643 1.01109 1.02400 Alpha virt. eigenvalues -- 1.04329 1.05539 1.06478 1.08297 1.09386 Alpha virt. eigenvalues -- 1.11385 1.13181 1.13886 1.16726 1.17608 Alpha virt. eigenvalues -- 1.22275 1.27056 1.29061 1.31847 1.33358 Alpha virt. eigenvalues -- 1.36087 1.38335 1.39822 1.40435 1.44294 Alpha virt. eigenvalues -- 1.44632 1.48813 1.49474 1.51342 1.52919 Alpha virt. eigenvalues -- 1.57497 1.60597 1.62298 1.64707 1.65475 Alpha virt. eigenvalues -- 1.67449 1.68319 1.71433 1.71809 1.74549 Alpha virt. eigenvalues -- 1.75824 1.76267 1.79405 1.80047 1.80834 Alpha virt. eigenvalues -- 1.81634 1.83118 1.83898 1.84758 1.88950 Alpha virt. eigenvalues -- 1.89239 1.90755 1.90933 1.91195 1.93933 Alpha virt. eigenvalues -- 1.95756 1.96575 1.99369 2.01096 2.01858 Alpha virt. eigenvalues -- 2.03213 2.04480 2.06787 2.07368 2.09723 Alpha virt. eigenvalues -- 2.14573 2.16827 2.17315 2.18757 2.21361 Alpha virt. eigenvalues -- 2.23203 2.24336 2.25215 2.27263 2.27699 Alpha virt. eigenvalues -- 2.29710 2.35444 2.37415 2.38647 2.39548 Alpha virt. eigenvalues -- 2.42401 2.45420 2.46453 2.48476 2.49018 Alpha virt. eigenvalues -- 2.53022 2.54377 2.57247 2.60613 2.62998 Alpha virt. eigenvalues -- 2.63717 2.68133 2.69098 2.72447 2.72803 Alpha virt. eigenvalues -- 2.79168 2.81861 2.85277 2.89382 2.91042 Alpha virt. eigenvalues -- 2.97217 2.97950 3.00950 3.08417 3.14259 Alpha virt. eigenvalues -- 3.80223 3.83304 3.89526 3.98867 4.07684 Alpha virt. eigenvalues -- 4.11716 4.19843 4.21520 4.32396 4.35182 Alpha virt. eigenvalues -- 4.38073 4.39310 4.51878 4.58374 4.73843 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.645354 2 O -0.627600 3 O -0.565009 4 O -0.440956 5 O -0.549135 6 N -0.602091 7 C 0.076095 8 C 0.066035 9 C -0.029642 10 C -0.125470 11 C -0.412961 12 C -0.482855 13 C -0.469250 14 C 0.614196 15 C 0.593023 16 H 0.415179 17 H 0.396723 18 H 0.412180 19 H 0.340388 20 H 0.125964 21 H 0.110901 22 H 0.154732 23 H 0.175260 24 H 0.191851 25 H 0.175897 26 H 0.199609 27 H 0.152784 28 H 0.126318 29 H 0.186468 30 H 0.134180 31 H 0.168758 32 H 0.133784 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.230175 2 O -0.230877 3 O -0.152830 4 O -0.440956 5 O -0.549135 6 N -0.261703 7 C 0.076095 8 C 0.191999 9 C 0.235991 10 C 0.241641 11 C -0.037456 12 C -0.035888 13 C -0.013924 14 C 0.614196 15 C 0.593023 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 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4863.3131 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0268 Y= -2.1646 Z= -0.6910 Tot= 3.7848 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H17N1O5\MILO\23-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Pantothenate_4121\\0,1\O,0.82210165 43,-2.0675934576,2.0540927741\O,-0.5371997542,-4.592430303,-0.95277585 71\O,1.1324188304,4.5966070191,-1.7418599464\O,-0.4787249156,4.9128255 146,-0.2404950719\O,1.2664176875,0.3744231945,1.2758707001\N,-0.872915 5628,0.7813046343,0.6415046087\C,-0.2423390312,-2.3337798322,-0.146439 6239\C,-0.1749365667,-1.5429366757,1.2034487383\C,-0.4231941221,-3.817 0430389,0.2394304318\C,-0.6957846852,2.2267419935,0.529728106\C,0.1756 529806,2.6260780551,-0.6668727946\C,-1.4495614536,-1.8951659217,-0.996 4962525\C,1.0638614212,-2.1639087856,-0.9411053463\C,0.2290691552,4.13 8411397,-0.8351386063\C,0.1298594885,-0.039938567,1.0335119564\H,1.530 0515086,-1.3901445421,2.0513679537\H,-0.4844915432,-5.5261848384,-0.70 21489691\H,1.6405858644,3.8553260714,-2.1114831646\H,-1.7906092542,0.3 890036578,0.4897691922\H,-1.1490585394,-1.6520952887,1.7065645481\H,-1 .3310674862,-3.923075546,0.8582767024\H,0.4338018832,-4.1362281529,0.8 435905281\H,-1.6819338528,2.6862411284,0.4421957108\H,-0.2377875808,2. 6022872786,1.4494943623\H,-0.223881487,2.1878576365,-1.592557605\H,1.1 849743625,2.2207888599,-0.5293990227\H,1.9290034408,-2.4087101019,-0.3 165643848\H,-2.3816712603,-1.9180221262,-0.413474302\H,-1.5760640874,- 2.5829423845,-1.8363444981\H,-1.3176901463,-0.8872710621,-1.403492842\ H,1.0650296216,-2.832295151,-1.8062385125\H,1.185346356,-1.1350753675, -1.2991484011\\Version=IA64L-G03RevC.02\State=1-A\HF=-784.0672682\RMSD =8.458e-09\RMSF=2.854e-05\Dipole=-0.5130628,-1.2287345,-0.6665136\PG=C 01 [X(C9H17N1O5)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 27 minutes 51.1 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 12:03:07 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6756.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10729. 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 23-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 ------------------------------------------------- ----------------- Pantothenate_4121 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,0.8221016543,-2.0675934576,2.0540927741 O,0,-0.5371997542,-4.592430303,-0.9527758571 O,0,1.1324188304,4.5966070191,-1.7418599464 O,0,-0.4787249156,4.9128255146,-0.2404950719 O,0,1.2664176875,0.3744231945,1.2758707001 N,0,-0.8729155628,0.7813046343,0.6415046087 C,0,-0.2423390312,-2.3337798322,-0.1464396239 C,0,-0.1749365667,-1.5429366757,1.2034487383 C,0,-0.4231941221,-3.8170430389,0.2394304318 C,0,-0.6957846852,2.2267419935,0.529728106 C,0,0.1756529806,2.6260780551,-0.6668727946 C,0,-1.4495614536,-1.8951659217,-0.9964962525 C,0,1.0638614212,-2.1639087856,-0.9411053463 C,0,0.2290691552,4.138411397,-0.8351386063 C,0,0.1298594885,-0.039938567,1.0335119564 H,0,1.5300515086,-1.3901445421,2.0513679537 H,0,-0.4844915432,-5.5261848384,-0.7021489691 H,0,1.6405858644,3.8553260714,-2.1114831646 H,0,-1.7906092542,0.3890036578,0.4897691922 H,0,-1.1490585394,-1.6520952887,1.7065645481 H,0,-1.3310674862,-3.923075546,0.8582767024 H,0,0.4338018832,-4.1362281529,0.8435905281 H,0,-1.6819338528,2.6862411284,0.4421957108 H,0,-0.2377875808,2.6022872786,1.4494943623 H,0,-0.223881487,2.1878576365,-1.592557605 H,0,1.1849743625,2.2207888599,-0.5293990227 H,0,1.9290034408,-2.4087101019,-0.3165643848 H,0,-2.3816712603,-1.9180221262,-0.413474302 H,0,-1.5760640874,-2.5829423845,-1.8363444981 H,0,-1.3176901463,-0.8872710621,-1.403492842 H,0,1.0650296216,-2.832295151,-1.8062385125 H,0,1.185346356,-1.1350753675,-1.2991484011 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.154968 0.000000 3 O 7.675749 9.372763 0.000000 4 O 7.462140 9.532085 2.224831 0.000000 5 O 2.601248 5.734940 5.191482 5.093327 0.000000 6 N 3.603430 5.615288 4.925274 4.242968 2.268197 7 C 2.458909 2.416324 7.243313 7.251070 3.410818 8 C 1.411717 3.752326 6.933831 6.622245 2.399795 9 C 2.811465 1.426737 8.782651 8.743227 4.636527 10 C 4.803018 6.980263 3.757486 2.802749 2.799652 11 C 5.463708 7.259254 2.440078 2.416448 3.167644 12 C 3.807398 2.847727 7.026045 6.918295 4.206094 13 C 3.006482 2.908823 6.808119 7.276716 3.376261 14 C 6.871233 8.765193 1.359459 1.205940 4.438475 15 C 2.373219 5.011536 5.495941 5.150082 1.233774 16 H 0.979866 4.853148 7.098442 7.001089 1.945404 17 H 4.611497 0.968240 10.303704 10.449215 6.464938 18 H 7.287175 8.800565 0.971778 3.018341 4.871432 19 H 3.912574 5.335415 5.588219 4.766476 3.156514 20 H 2.044233 4.011488 7.492867 6.880303 3.182263 21 H 3.083655 2.087624 9.241995 8.944660 5.038830 22 H 2.428033 2.092342 9.134278 9.159330 4.607178 23 H 5.609577 7.499028 4.042299 2.621346 3.838267 24 H 4.826665 7.591081 4.004937 2.872752 2.693725 25 H 5.700965 6.817609 2.768378 3.052617 3.706402 26 H 5.019595 7.040248 2.667833 3.177801 2.583544 27 H 2.638486 3.354930 7.193086 7.707647 3.274248 28 H 4.046655 3.293233 7.520228 7.093067 4.627931 29 H 4.599161 2.428575 7.674030 7.741926 5.148941 30 H 4.234001 3.813203 6.015849 5.974742 3.930455 31 H 3.942834 2.528560 7.429487 8.051188 4.452302 32 H 3.499395 3.878201 5.748998 6.361367 2.985947 6 7 8 9 10 6 N 0.000000 7 C 3.274482 0.000000 8 C 2.490994 1.565942 0.000000 9 C 4.637749 1.543267 2.482443 0.000000 10 C 1.460534 4.632621 3.864668 6.056890 0.000000 11 C 2.492897 5.004574 4.582761 6.534050 1.533208 12 C 3.190464 1.540248 2.566806 2.504906 4.459559 13 C 3.863941 1.538346 2.553300 2.517509 4.953536 14 C 3.829492 6.525779 6.049527 8.054154 2.524420 15 C 1.354130 2.606247 1.542978 3.899096 2.464412 16 H 3.532302 2.976940 1.910313 3.603904 4.511275 17 H 6.460704 3.249446 4.426442 1.952305 7.853027 18 H 4.831795 6.761053 6.589851 8.285604 3.884187 19 H 1.009498 3.196162 2.617657 4.429822 2.139514 20 H 2.670588 2.172662 1.101796 2.714104 4.078698 21 H 4.731605 2.172705 2.668491 1.103833 6.191267 22 H 5.092198 2.164751 2.687977 1.096052 6.470075 23 H 2.079187 5.255429 4.553734 6.627084 1.091463 24 H 2.090984 5.187657 4.152995 6.535016 1.093968 25 H 2.718579 4.747294 4.662496 6.281301 2.174466 26 H 2.770928 4.788317 4.360934 6.295452 2.158481 27 H 4.352567 2.179285 2.736159 2.797385 5.393806 28 H 3.267367 2.195656 2.761305 2.805031 4.572845 29 H 4.237017 2.167183 3.505013 2.675996 5.431966 30 H 2.676562 2.197487 2.920946 3.476044 3.717686 31 H 4.775477 2.170867 3.501168 2.714645 5.843891 32 H 3.416883 2.191784 2.877449 3.485338 4.264418 11 12 13 14 15 11 C 0.000000 12 C 4.815768 0.000000 13 C 4.879354 2.528356 0.000000 14 C 1.522603 6.264814 6.358250 0.000000 15 C 3.162444 3.171336 3.046756 4.578243 0.000000 16 H 5.035203 4.292158 3.125850 6.370982 2.195364 17 H 8.179024 3.768594 3.709366 9.691815 5.786955 18 H 2.396660 6.622716 6.159025 1.923947 5.229376 19 H 3.195076 2.746403 4.088125 4.460105 2.041531 20 H 5.068612 2.730554 3.488427 6.472207 2.165105 21 H 6.891132 2.750753 3.473921 8.383869 4.152562 22 H 6.933753 3.457649 2.733525 8.445692 4.111939 23 H 2.164320 4.807611 5.742549 2.718881 3.326305 24 H 2.156504 5.261022 5.488705 2.792343 2.699919 25 H 1.099344 4.304493 4.584817 2.140913 3.461856 26 H 1.096307 4.909179 4.405649 2.164372 2.943951 27 H 5.342850 3.484356 1.094737 6.784062 3.266604 28 H 5.220437 1.099666 3.494360 6.608642 3.453803 29 H 5.618725 1.092879 2.818909 7.031182 4.196799 30 H 3.887969 1.094938 2.741422 5.288948 2.958440 31 H 5.646502 2.803045 1.093251 7.087497 4.090963 32 H 3.945317 2.758999 1.096107 5.379538 2.784723 16 17 18 19 20 16 H 0.000000 17 H 5.361629 0.000000 18 H 6.697500 9.721879 0.000000 19 H 4.078081 6.173821 5.527658 0.000000 20 H 2.713879 4.610002 7.258877 2.461354 0.000000 21 H 4.003150 2.391982 8.840460 4.352126 2.431064 22 H 3.193973 2.272565 8.605448 5.054792 3.069379 23 H 5.433526 8.377788 4.350537 2.300299 4.550137 24 H 4.407609 8.412044 4.216510 2.868964 4.358471 25 H 5.399683 7.769633 2.554598 3.166480 5.146397 26 H 4.451772 7.926699 2.319975 3.639813 5.044450 27 H 2.608398 3.961349 6.522505 4.723653 3.760317 28 H 4.653566 4.086742 7.238324 2.547071 2.466701 29 H 5.117131 3.337755 7.202350 3.780119 3.687955 30 H 4.505394 4.765042 5.634259 2.331731 3.207156 31 H 4.144535 3.298041 6.719279 4.878841 4.316809 32 H 3.377846 4.735674 5.076538 3.792012 3.840712 21 22 23 24 25 21 H 0.000000 22 H 1.777755 0.000000 23 H 6.631689 7.154267 0.000000 24 H 6.642677 6.798952 1.762741 0.000000 25 H 6.676523 6.808923 2.552357 3.070183 0.000000 26 H 6.782564 6.546833 3.062647 2.466944 1.765295 27 H 3.781748 2.562402 6.290716 5.737948 5.233690 28 H 2.596413 3.798360 4.735086 5.338547 4.785869 29 H 3.019431 3.692467 5.741711 6.282860 4.964712 30 H 3.785748 4.321207 4.038469 4.634948 3.269339 31 H 3.745761 3.019981 6.561670 6.467752 5.187378 32 H 4.331255 3.763385 5.084883 4.852652 3.621311 26 27 28 29 30 26 H 0.000000 27 H 4.693734 0.000000 28 H 5.464811 4.339595 0.000000 29 H 5.692739 3.824341 1.765129 0.000000 30 H 4.085022 3.746626 1.781752 1.769016 0.000000 31 H 5.213287 1.773416 3.828242 2.653009 3.102044 32 H 3.443013 1.772186 3.757797 3.163904 2.517436 31 32 31 H 0.000000 32 H 1.775436 0.000000 Framework group C1[X(C9H17NO5)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.193865 2.021906 0.518598 2 8 0 -4.512268 -1.387867 0.006529 3 8 0 4.787508 -1.107273 1.139719 4 8 0 4.881591 0.031292 -0.769389 5 8 0 0.327998 1.543065 0.939797 6 7 0 0.672888 0.495229 -1.042073 7 6 0 -2.321313 -0.369842 -0.037758 8 6 0 -1.650727 1.018320 -0.312523 9 6 0 -3.840553 -0.144356 -0.188554 10 6 0 2.130014 0.532975 -0.949782 11 6 0 2.680492 -0.414474 0.122618 12 6 0 -1.875201 -1.424574 -1.067753 13 6 0 -2.011103 -0.849534 1.390589 14 6 0 4.202449 -0.453353 0.101344 15 6 0 -0.124274 1.031249 -0.087671 16 1 0 -1.481451 2.222531 1.160745 17 1 0 -5.460322 -1.202541 0.072381 18 1 0 4.110553 -1.413331 1.766147 19 1 0 0.246394 0.120436 -1.876770 20 1 0 -1.856706 1.290212 -1.360188 21 1 0 -4.050087 0.254718 -1.196166 22 1 0 -4.165081 0.604496 0.543042 23 1 0 2.541308 0.269851 -1.925945 24 1 0 2.446849 1.555309 -0.723476 25 1 0 2.305015 -1.434682 -0.040937 26 1 0 2.319945 -0.093668 1.106984 27 1 0 -2.263015 -0.073504 2.120498 28 1 0 -2.000149 -1.059360 -2.097449 29 1 0 -2.491685 -2.321130 -0.965190 30 1 0 -0.829540 -1.716839 -0.926108 31 1 0 -2.599138 -1.741760 1.621553 32 1 0 -0.949519 -1.094801 1.510315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614054 0.2344132 0.2232516 220 basis functions, 327 primitive gaussians, 220 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1070.9275654048 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -778.994685949 A.U. after 12 cycles Convg = 0.5855D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 220 NOA= 59 NOB= 59 NVA= 161 NVB= 161 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 O Isotropic = 324.2219 Anisotropy = 62.9397 XX= 346.1075 YX= -2.6773 ZX= 28.5660 XY= 2.4022 YY= 308.0570 ZY= 14.0275 XZ= 31.4837 YZ= 11.7738 ZZ= 318.5012 Eigenvalues: 291.6675 314.8165 366.1817 2 O Isotropic = 323.9476 Anisotropy = 88.2950 XX= 380.8786 YX= 0.6697 ZX= 1.0663 XY= -26.6187 YY= 291.2476 ZY= 0.4617 XZ= 5.0144 YZ= 3.0533 ZZ= 299.7165 Eigenvalues: 288.9671 300.0648 382.8109 3 O Isotropic = 148.6199 Anisotropy = 164.1072 XX= 120.8130 YX= -51.8924 ZX= 98.5127 XY= -91.7879 YY= 192.4086 ZY= 44.6114 XZ= 145.4030 YZ= 39.4759 ZZ= 132.6380 Eigenvalues: -25.6584 213.4933 258.0247 4 O Isotropic = -81.0305 Anisotropy = 632.7795 XX= -173.0885 YX= 15.9161 ZX= 14.8079 XY= -21.2037 YY= 137.9603 ZY= 343.8862 XZ= 49.7148 YZ= 322.5076 ZZ= -207.9634 Eigenvalues: -413.8988 -170.0152 340.8224 5 O Isotropic = -13.6153 Anisotropy = 611.1261 XX= -129.1793 YX= 26.8832 ZX= -47.9969 XY= 5.8976 YY= 228.9580 ZY= -304.2700 XZ= -8.1806 YZ= -285.8296 ZZ= -140.6248 Eigenvalues: -305.5535 -129.0945 393.8021 6 N Isotropic = 173.7740 Anisotropy = 87.7734 XX= 172.4148 YX= -17.2801 ZX= -40.5346 XY= -45.1102 YY= 191.6867 ZY= -15.0381 XZ= -83.2137 YZ= -16.5121 ZZ= 157.2204 Eigenvalues: 91.7837 197.2486 232.2896 7 C Isotropic = 167.5043 Anisotropy = 18.7724 XX= 170.7487 YX= 10.0403 ZX= -1.9014 XY= 3.8246 YY= 174.7420 ZY= 2.7726 XZ= -4.8069 YZ= -0.6066 ZZ= 157.0222 Eigenvalues: 155.8240 166.6696 180.0192 8 C Isotropic = 136.7625 Anisotropy = 26.9559 XX= 128.8838 YX= -6.0263 ZX= -14.5205 XY= -3.6430 YY= 152.4532 ZY= 1.2279 XZ= -14.4194 YZ= 3.2235 ZZ= 128.9506 Eigenvalues: 114.3552 141.1992 154.7331 9 C Isotropic = 142.3840 Anisotropy = 41.6991 XX= 149.1994 YX= 15.7841 ZX= 3.1196 XY= 21.2589 YY= 152.4839 ZY= -7.7452 XZ= -1.5376 YZ= -9.1935 ZZ= 125.4687 Eigenvalues: 121.1980 135.7706 170.1834 10 C Isotropic = 170.0224 Anisotropy = 42.5451 XX= 198.2371 YX= -0.2161 ZX= 0.5994 XY= -3.5708 YY= 158.4333 ZY= -16.1354 XZ= 1.0525 YZ= -13.4086 ZZ= 153.3968 Eigenvalues: 140.9238 170.7576 198.3858 11 C Isotropic = 173.9612 Anisotropy = 49.4340 XX= 201.2770 YX= -9.8025 ZX= 13.6861 XY= -2.7493 YY= 161.8251 ZY= -14.0026 XZ= 10.6509 YZ= -16.6729 ZZ= 158.7815 Eigenvalues: 144.4424 170.5240 206.9172 12 C Isotropic = 185.7090 Anisotropy = 29.3058 XX= 177.0068 YX= -6.8800 ZX= -2.6787 XY= -9.8299 YY= 182.3178 ZY= 13.9231 XZ= -0.6048 YZ= 9.6267 ZZ= 197.8023 Eigenvalues: 169.4898 182.3909 205.2462 13 C Isotropic = 188.6463 Anisotropy = 25.6385 XX= 186.2412 YX= -4.8864 ZX= 3.9802 XY= -6.3593 YY= 175.5287 ZY= -5.1525 XZ= 3.9706 YZ= -1.8711 ZZ= 204.1691 Eigenvalues: 173.0257 187.1746 205.7387 14 C Isotropic = 55.8561 Anisotropy = 79.9904 XX= 19.7085 YX= 31.3148 ZX= -45.7192 XY= 38.2015 YY= 88.1555 ZY= 32.2050 XZ= -54.6681 YZ= 32.1255 ZZ= 59.7044 Eigenvalues: -32.5460 90.9314 109.1830 15 C Isotropic = 51.3797 Anisotropy = 110.5434 XX= -11.0690 YX= 18.9919 ZX= 21.3445 XY= 23.6300 YY= 111.0842 ZY= -26.3227 XZ= 21.6023 YZ= -34.0625 ZZ= 54.1239 Eigenvalues: -24.0631 53.1268 125.0753 16 H Isotropic = 29.3130 Anisotropy = 18.9046 XX= 32.9992 YX= 2.3636 ZX= 7.7917 XY= 1.5845 YY= 24.9602 ZY= 6.7212 XZ= 8.3807 YZ= 7.1393 ZZ= 29.9796 Eigenvalues: 19.1808 26.8420 41.9161 17 H Isotropic = 32.6419 Anisotropy = 22.3390 XX= 47.4067 YX= -0.0567 ZX= -1.6701 XY= 0.7196 YY= 27.8225 ZY= -0.5331 XZ= -1.7852 YZ= -1.0534 ZZ= 22.6964 Eigenvalues: 22.4658 27.9252 47.5345 18 H Isotropic = 26.6207 Anisotropy = 6.6391 XX= 26.2841 YX= 0.4659 ZX= -1.2365 XY= -1.9613 YY= 24.6169 ZY= -3.2878 XZ= 2.0699 YZ= -3.7745 ZZ= 28.9611 Eigenvalues: 22.5876 26.2277 31.0468 19 H Isotropic = 27.6061 Anisotropy = 7.1121 XX= 30.7856 YX= 2.8079 ZX= 1.5721 XY= 1.1375 YY= 21.8094 ZY= 3.3367 XZ= -0.6069 YZ= 3.4173 ZZ= 30.2235 Eigenvalues: 20.3417 30.1292 32.3476 20 H Isotropic = 28.8096 Anisotropy = 6.1657 XX= 26.6297 YX= -0.8665 ZX= -1.4901 XY= -0.9821 YY= 28.3330 ZY= -2.7513 XZ= 0.0066 YZ= -2.3993 ZZ= 31.4660 Eigenvalues: 25.5784 27.9303 32.9200 21 H Isotropic = 28.6916 Anisotropy = 6.5313 XX= 29.7702 YX= 0.1611 ZX= 2.6970 XY= 0.4191 YY= 28.1137 ZY= -4.1049 XZ= 3.2952 YZ= -2.8675 ZZ= 28.1910 Eigenvalues: 23.7093 29.3198 33.0458 22 H Isotropic = 27.9079 Anisotropy = 5.7014 XX= 30.6306 YX= 0.1621 ZX= -1.0032 XY= -0.1348 YY= 30.0378 ZY= 4.0456 XZ= -2.2575 YZ= 2.4269 ZZ= 23.0554 Eigenvalues: 21.5303 30.4845 31.7089 23 H Isotropic = 28.7350 Anisotropy = 9.8602 XX= 31.5406 YX= -1.9076 ZX= -3.4861 XY= -0.5327 YY= 22.2282 ZY= -0.6025 XZ= -3.0341 YZ= 0.1073 ZZ= 32.4363 Eigenvalues: 22.0241 28.8725 35.3085 24 H Isotropic = 28.3015 Anisotropy = 8.6152 XX= 30.2458 YX= 2.9847 ZX= 1.1774 XY= 2.4436 YY= 32.0298 ZY= -1.0038 XZ= -0.6352 YZ= -1.2463 ZZ= 22.6288 Eigenvalues: 22.4473 28.4122 34.0449 25 H Isotropic = 29.9289 Anisotropy = 5.0594 XX= 31.2182 YX= 0.9211 ZX= 1.6957 XY= 0.6256 YY= 32.9955 ZY= -0.3511 XZ= 1.1372 YZ= -1.4217 ZZ= 25.5729 Eigenvalues: 25.0994 31.3854 33.3018 26 H Isotropic = 28.7588 Anisotropy = 5.2746 XX= 30.3239 YX= -3.4166 ZX= -1.0225 XY= -4.3503 YY= 24.4962 ZY= -0.7142 XZ= 0.8891 YZ= 0.8546 ZZ= 31.4563 Eigenvalues: 22.5549 31.4463 32.2752 27 H Isotropic = 30.7382 Anisotropy = 9.9680 XX= 26.6359 YX= -0.3908 ZX= -1.7045 XY= 0.4439 YY= 29.5789 ZY= 2.1815 XZ= -2.2581 YZ= 3.4669 ZZ= 35.9998 Eigenvalues: 26.1075 28.7236 37.3835 28 H Isotropic = 31.5105 Anisotropy = 10.2558 XX= 28.6977 YX= 0.0514 ZX= -0.0894 XY= 0.8079 YY= 27.6015 ZY= 1.8748 XZ= 0.2941 YZ= 0.3299 ZZ= 38.2325 Eigenvalues: 27.3584 28.8255 38.3478 29 H Isotropic = 29.7528 Anisotropy = 9.9202 XX= 29.2334 YX= 2.9850 ZX= -1.4193 XY= 3.5168 YY= 34.3823 ZY= 2.8052 XZ= -0.9654 YZ= 2.8803 ZZ= 25.6427 Eigenvalues: 23.8838 29.0083 36.3663 30 H Isotropic = 31.4111 Anisotropy = 8.8341 XX= 36.3675 YX= -2.0520 ZX= -0.5002 XY= -2.5217 YY= 30.4977 ZY= 1.9446 XZ= -0.8776 YZ= 1.3980 ZZ= 27.3682 Eigenvalues: 26.6344 30.2984 37.3005 31 H Isotropic = 30.2738 Anisotropy = 10.2066 XX= 29.3998 YX= 3.9928 ZX= -0.0793 XY= 3.9487 YY= 31.4380 ZY= -4.8055 XZ= -0.6127 YZ= -4.9145 ZZ= 29.9836 Eigenvalues: 24.4461 29.2971 37.0782 32 H Isotropic = 31.8960 Anisotropy = 9.1321 XX= 36.1392 YX= -1.8648 ZX= 2.3810 XY= -1.7985 YY= 28.7087 ZY= -2.8646 XZ= 2.6114 YZ= -2.7783 ZZ= 30.8400 Eigenvalues: 26.7574 30.9465 37.9841 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16504 -19.11174 -19.10952 -19.10433 -19.10301 Alpha occ. eigenvalues -- -14.36981 -10.31659 -10.29332 -10.23949 -10.23473 Alpha occ. eigenvalues -- -10.21562 -10.20824 -10.19478 -10.16935 -10.15897 Alpha occ. eigenvalues -- -1.14453 -1.10614 -1.06561 -1.04551 -1.04091 Alpha occ. eigenvalues -- -0.97355 -0.84664 -0.82340 -0.73873 -0.70801 Alpha occ. eigenvalues -- -0.70009 -0.68440 -0.63433 -0.61634 -0.58140 Alpha occ. eigenvalues -- -0.55561 -0.54847 -0.52764 -0.51052 -0.50001 Alpha occ. eigenvalues -- -0.49255 -0.47585 -0.46179 -0.45680 -0.45160 Alpha occ. eigenvalues -- -0.44359 -0.42812 -0.42364 -0.40874 -0.39316 Alpha occ. eigenvalues -- -0.38688 -0.38232 -0.37870 -0.37080 -0.35968 Alpha occ. eigenvalues -- -0.34585 -0.34289 -0.32130 -0.31602 -0.28885 Alpha occ. eigenvalues -- -0.28268 -0.27752 -0.26524 -0.26066 Alpha virt. eigenvalues -- 0.01760 0.01822 0.08778 0.08988 0.11420 Alpha virt. eigenvalues -- 0.11914 0.13704 0.15440 0.15568 0.16149 Alpha virt. eigenvalues -- 0.17529 0.17585 0.18828 0.19285 0.20069 Alpha virt. eigenvalues -- 0.20726 0.21934 0.22352 0.23521 0.24287 Alpha virt. eigenvalues -- 0.24559 0.25126 0.26215 0.26228 0.26356 Alpha virt. eigenvalues -- 0.27528 0.29890 0.31871 0.33068 0.37065 Alpha virt. eigenvalues -- 0.39798 0.44682 0.48307 0.65323 0.65694 Alpha virt. eigenvalues -- 0.66506 0.68608 0.69208 0.70388 0.71240 Alpha virt. eigenvalues -- 0.72140 0.73953 0.74840 0.75181 0.78255 Alpha virt. eigenvalues -- 0.79958 0.82273 0.83416 0.84389 0.84653 Alpha virt. eigenvalues -- 0.86271 0.89339 0.90470 0.91830 0.93068 Alpha virt. eigenvalues -- 0.94520 0.97546 0.98447 1.00167 1.01721 Alpha virt. eigenvalues -- 1.02360 1.02811 1.03499 1.06392 1.07794 Alpha virt. eigenvalues -- 1.08195 1.08868 1.09065 1.10248 1.12701 Alpha virt. eigenvalues -- 1.13117 1.13696 1.15265 1.16227 1.17107 Alpha virt. eigenvalues -- 1.18829 1.26968 1.30604 1.33987 1.39475 Alpha virt. eigenvalues -- 1.44916 1.45962 1.51966 1.54737 1.58098 Alpha virt. eigenvalues -- 1.59674 1.59891 1.61485 1.63158 1.64013 Alpha virt. eigenvalues -- 1.65769 1.66645 1.68453 1.69982 1.72372 Alpha virt. eigenvalues -- 1.74353 1.75744 1.84386 1.87112 1.90971 Alpha virt. eigenvalues -- 1.94293 1.97122 1.97802 1.98243 2.00169 Alpha virt. eigenvalues -- 2.03947 2.04799 2.05945 2.06791 2.07626 Alpha virt. eigenvalues -- 2.09219 2.10998 2.11988 2.14856 2.15334 Alpha virt. eigenvalues -- 2.19629 2.19926 2.20618 2.21468 2.25163 Alpha virt. eigenvalues -- 2.25666 2.28004 2.29876 2.32382 2.33909 Alpha virt. eigenvalues -- 2.38924 2.39493 2.40616 2.41279 2.41907 Alpha virt. eigenvalues -- 2.44651 2.46732 2.52116 2.53944 2.54606 Alpha virt. eigenvalues -- 2.56353 2.57508 2.60301 2.61170 2.62496 Alpha virt. eigenvalues -- 2.64658 2.68250 2.70082 2.73051 2.73802 Alpha virt. eigenvalues -- 2.76428 2.78187 2.78300 2.81058 2.82889 Alpha virt. eigenvalues -- 2.83939 2.86830 2.91460 2.97243 3.07150 Alpha virt. eigenvalues -- 3.07960 3.17012 3.34843 3.40282 3.43190 Alpha virt. eigenvalues -- 3.46839 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.491845 2 O -0.487443 3 O -0.464540 4 O -0.478897 5 O -0.534432 6 N -0.662335 7 C -0.351144 8 C 0.107099 9 C 0.072742 10 C -0.091144 11 C -0.459943 12 C -0.353685 13 C -0.336297 14 C 0.679743 15 C 0.667059 16 H 0.269362 17 H 0.257707 18 H 0.279423 19 H 0.260293 20 H 0.159104 21 H 0.117946 22 H 0.156189 23 H 0.192275 24 H 0.208940 25 H 0.198556 26 H 0.209757 27 H 0.147004 28 H 0.120993 29 H 0.184352 30 H 0.126786 31 H 0.166661 32 H 0.129716 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.222483 2 O -0.229736 3 O -0.185117 4 O -0.478897 5 O -0.534432 6 N -0.402043 7 C -0.351144 8 C 0.266203 9 C 0.346876 10 C 0.310072 11 C -0.051631 12 C 0.078446 13 C 0.107084 14 C 0.679743 15 C 0.667059 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 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4863.2075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1563 Y= -2.0589 Z= -0.6530 Tot= 3.8247 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H17N1O5\MILO\23-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Pantothenate_4121\\0 ,1\O,0,0.8221016543,-2.0675934576,2.0540927741\O,0,-0.5371997542,-4.59 2430303,-0.9527758571\O,0,1.1324188304,4.5966070191,-1.7418599464\O,0, -0.4787249156,4.9128255146,-0.2404950719\O,0,1.2664176875,0.3744231945 ,1.2758707001\N,0,-0.8729155628,0.7813046343,0.6415046087\C,0,-0.24233 90312,-2.3337798322,-0.1464396239\C,0,-0.1749365667,-1.5429366757,1.20 34487383\C,0,-0.4231941221,-3.8170430389,0.2394304318\C,0,-0.695784685 2,2.2267419935,0.529728106\C,0,0.1756529806,2.6260780551,-0.6668727946 \C,0,-1.4495614536,-1.8951659217,-0.9964962525\C,0,1.0638614212,-2.163 9087856,-0.9411053463\C,0,0.2290691552,4.138411397,-0.8351386063\C,0,0 .1298594885,-0.039938567,1.0335119564\H,0,1.5300515086,-1.3901445421,2 .0513679537\H,0,-0.4844915432,-5.5261848384,-0.7021489691\H,0,1.640585 8644,3.8553260714,-2.1114831646\H,0,-1.7906092542,0.3890036578,0.48976 91922\H,0,-1.1490585394,-1.6520952887,1.7065645481\H,0,-1.3310674862,- 3.923075546,0.8582767024\H,0,0.4338018832,-4.1362281529,0.8435905281\H ,0,-1.6819338528,2.6862411284,0.4421957108\H,0,-0.2377875808,2.6022872 786,1.4494943623\H,0,-0.223881487,2.1878576365,-1.592557605\H,0,1.1849 743625,2.2207888599,-0.5293990227\H,0,1.9290034408,-2.4087101019,-0.31 65643848\H,0,-2.3816712603,-1.9180221262,-0.413474302\H,0,-1.576064087 4,-2.5829423845,-1.8363444981\H,0,-1.3176901463,-0.8872710621,-1.40349 2842\H,0,1.0650296216,-2.832295151,-1.8062385125\H,0,1.185346356,-1.13 50753675,-1.2991484011\\Version=IA64L-G03RevC.02\State=1-A\HF=-778.994 6859\RMSD=5.855e-09\Dipole=-0.4922904,-1.2773793,-0.6246415\PG=C01 [X( C9H17N1O5)]\\@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 1 minutes 0.9 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 12:04:09 2006.