Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11553.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11554. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------- D_ribose_5_phosphate_3417 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.4767 -1.2533 2.215 O -1.7351 -0.7964 1.0428 O -3.8944 -1.0818 2.031 O -2.0591 -0.5051 3.3762 O -2.2273 -2.652 2.4577 C -0.404 -0.7944 0.8904 C 0.0726 -0.2183 -0.4651 C 1.6065 -0.2832 -0.6171 O -0.2006 1.1811 -0.5854 C 1.9062 0.7896 -1.6778 O 2.0593 -1.5968 -0.9387 C 0.6668 1.7098 -1.5968 O 2.0673 0.2216 -2.9766 O 1.0097 3.0469 -1.2462 H -4.2389 -0.2758 1.9564 H -2.2869 -0.7636 4.1852 H -0.0223 -1.8184 0.9641 H 0.0622 -0.1996 1.6835 H -0.4214 -0.7604 -1.2811 H 2.0913 0.0101 0.3206 H 2.833 1.3164 -1.4322 H 3.0356 -1.528 -0.9827 H 0.1304 1.7408 -2.5493 H 2.2679 0.9798 -3.5642 H 0.1579 3.5307 -1.2098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4604 estimate D2E/DX2 ! ! R2 R(1,3) 1.4398 estimate D2E/DX2 ! ! R3 R(1,4) 1.4431 estimate D2E/DX2 ! ! R4 R(1,5) 1.4413 estimate D2E/DX2 ! ! R5 R(2,6) 1.3398 estimate D2E/DX2 ! ! R6 R(3,15) 0.8797 estimate D2E/DX2 ! ! R7 R(4,16) 0.8793 estimate D2E/DX2 ! ! R8 R(6,7) 1.548 estimate D2E/DX2 ! ! R9 R(6,17) 1.0953 estimate D2E/DX2 ! ! R10 R(6,18) 1.0955 estimate D2E/DX2 ! ! R11 R(7,8) 1.5428 estimate D2E/DX2 ! ! R12 R(7,9) 1.4309 estimate D2E/DX2 ! ! R13 R(7,19) 1.0972 estimate D2E/DX2 ! ! R14 R(8,10) 1.5381 estimate D2E/DX2 ! ! R15 R(8,11) 1.4262 estimate D2E/DX2 ! ! R16 R(8,20) 1.0956 estimate D2E/DX2 ! ! R17 R(9,12) 1.4335 estimate D2E/DX2 ! ! R18 R(10,12) 1.5458 estimate D2E/DX2 ! ! R19 R(10,13) 1.4267 estimate D2E/DX2 ! ! R20 R(10,21) 1.094 estimate D2E/DX2 ! ! R21 R(11,22) 0.9797 estimate D2E/DX2 ! ! R22 R(12,14) 1.4242 estimate D2E/DX2 ! ! R23 R(12,23) 1.0936 estimate D2E/DX2 ! ! R24 R(13,24) 0.98 estimate D2E/DX2 ! ! R25 R(14,25) 0.9803 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.1099 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6762 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.5418 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.026 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.9073 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.5155 estimate D2E/DX2 ! ! A7 A(1,2,6) 126.6036 estimate D2E/DX2 ! ! A8 A(1,3,15) 120.3682 estimate D2E/DX2 ! ! A9 A(1,4,16) 120.8586 estimate D2E/DX2 ! ! A10 A(2,6,7) 113.9558 estimate D2E/DX2 ! ! A11 A(2,6,17) 109.7048 estimate D2E/DX2 ! ! A12 A(2,6,18) 109.9534 estimate D2E/DX2 ! ! A13 A(7,6,17) 107.4305 estimate D2E/DX2 ! ! A14 A(7,6,18) 107.5081 estimate D2E/DX2 ! ! A15 A(17,6,18) 108.0944 estimate D2E/DX2 ! ! A16 A(6,7,8) 112.1304 estimate D2E/DX2 ! ! A17 A(6,7,9) 112.259 estimate D2E/DX2 ! ! A18 A(6,7,19) 109.1922 estimate D2E/DX2 ! ! A19 A(8,7,9) 102.8671 estimate D2E/DX2 ! ! A20 A(8,7,19) 110.7077 estimate D2E/DX2 ! ! A21 A(9,7,19) 109.5558 estimate D2E/DX2 ! ! A22 A(7,8,10) 103.4342 estimate D2E/DX2 ! ! A23 A(7,8,11) 112.1249 estimate D2E/DX2 ! ! A24 A(7,8,20) 110.1431 estimate D2E/DX2 ! ! A25 A(10,8,11) 115.1538 estimate D2E/DX2 ! ! A26 A(10,8,20) 108.4987 estimate D2E/DX2 ! ! A27 A(11,8,20) 107.4026 estimate D2E/DX2 ! ! A28 A(7,9,12) 107.7278 estimate D2E/DX2 ! ! A29 A(8,10,12) 102.876 estimate D2E/DX2 ! ! A30 A(8,10,13) 111.8458 estimate D2E/DX2 ! ! A31 A(8,10,21) 110.2501 estimate D2E/DX2 ! ! A32 A(12,10,13) 112.0393 estimate D2E/DX2 ! ! A33 A(12,10,21) 112.3857 estimate D2E/DX2 ! ! A34 A(13,10,21) 107.4833 estimate D2E/DX2 ! ! A35 A(8,11,22) 105.1788 estimate D2E/DX2 ! ! A36 A(9,12,10) 107.6127 estimate D2E/DX2 ! ! A37 A(9,12,14) 108.5583 estimate D2E/DX2 ! ! A38 A(9,12,23) 109.1587 estimate D2E/DX2 ! ! A39 A(10,12,14) 112.256 estimate D2E/DX2 ! ! A40 A(10,12,23) 111.3775 estimate D2E/DX2 ! ! A41 A(14,12,23) 107.812 estimate D2E/DX2 ! ! A42 A(10,13,24) 105.1259 estimate D2E/DX2 ! ! A43 A(12,14,25) 105.2648 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 178.8815 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 58.273 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -61.3405 estimate D2E/DX2 ! ! D4 D(2,1,3,15) -65.1752 estimate D2E/DX2 ! ! D5 D(4,1,3,15) 55.8164 estimate D2E/DX2 ! ! D6 D(5,1,3,15) 173.4905 estimate D2E/DX2 ! ! D7 D(2,1,4,16) -167.5468 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 70.5894 estimate D2E/DX2 ! ! D9 D(5,1,4,16) -46.6999 estimate D2E/DX2 ! ! D10 D(1,2,6,7) -178.8789 estimate D2E/DX2 ! ! D11 D(1,2,6,17) 60.6371 estimate D2E/DX2 ! ! D12 D(1,2,6,18) -58.1133 estimate D2E/DX2 ! ! D13 D(2,6,7,8) -177.9206 estimate D2E/DX2 ! ! D14 D(2,6,7,9) 66.8522 estimate D2E/DX2 ! ! D15 D(2,6,7,19) -54.845 estimate D2E/DX2 ! ! D16 D(17,6,7,8) -56.1708 estimate D2E/DX2 ! ! D17 D(17,6,7,9) -171.398 estimate D2E/DX2 ! ! D18 D(17,6,7,19) 66.9048 estimate D2E/DX2 ! ! D19 D(18,6,7,8) 59.9577 estimate D2E/DX2 ! ! D20 D(18,6,7,9) -55.2694 estimate D2E/DX2 ! ! D21 D(18,6,7,19) -176.9667 estimate D2E/DX2 ! ! D22 D(6,7,8,10) -158.0842 estimate D2E/DX2 ! ! D23 D(6,7,8,11) 77.2452 estimate D2E/DX2 ! ! D24 D(6,7,8,20) -42.294 estimate D2E/DX2 ! ! D25 D(9,7,8,10) -37.2637 estimate D2E/DX2 ! ! D26 D(9,7,8,11) -161.9344 estimate D2E/DX2 ! ! D27 D(9,7,8,20) 78.5264 estimate D2E/DX2 ! ! D28 D(19,7,8,10) 79.699 estimate D2E/DX2 ! ! D29 D(19,7,8,11) -44.9717 estimate D2E/DX2 ! ! D30 D(19,7,8,20) -164.5109 estimate D2E/DX2 ! ! D31 D(6,7,9,12) 159.5579 estimate D2E/DX2 ! ! D32 D(8,7,9,12) 38.8256 estimate D2E/DX2 ! ! D33 D(19,7,9,12) -78.9528 estimate D2E/DX2 ! ! D34 D(7,8,10,12) 21.9966 estimate D2E/DX2 ! ! D35 D(7,8,10,13) -98.4239 estimate D2E/DX2 ! ! D36 D(7,8,10,21) 142.045 estimate D2E/DX2 ! ! D37 D(11,8,10,12) 144.6772 estimate D2E/DX2 ! ! D38 D(11,8,10,13) 24.2567 estimate D2E/DX2 ! ! D39 D(11,8,10,21) -95.2744 estimate D2E/DX2 ! ! D40 D(20,8,10,12) -94.9565 estimate D2E/DX2 ! ! D41 D(20,8,10,13) 144.623 estimate D2E/DX2 ! ! D42 D(20,8,10,21) 25.0919 estimate D2E/DX2 ! ! D43 D(7,8,11,22) -178.2757 estimate D2E/DX2 ! ! D44 D(10,8,11,22) 63.8206 estimate D2E/DX2 ! ! D45 D(20,8,11,22) -57.1445 estimate D2E/DX2 ! ! D46 D(7,9,12,10) -24.9683 estimate D2E/DX2 ! ! D47 D(7,9,12,14) -146.6871 estimate D2E/DX2 ! ! D48 D(7,9,12,23) 96.0396 estimate D2E/DX2 ! ! D49 D(8,10,12,9) 0.3528 estimate D2E/DX2 ! ! D50 D(8,10,12,14) 119.7405 estimate D2E/DX2 ! ! D51 D(8,10,12,23) -119.2534 estimate D2E/DX2 ! ! D52 D(13,10,12,9) 120.6402 estimate D2E/DX2 ! ! D53 D(13,10,12,14) -119.972 estimate D2E/DX2 ! ! D54 D(13,10,12,23) 1.0341 estimate D2E/DX2 ! ! D55 D(21,10,12,9) -118.2109 estimate D2E/DX2 ! ! D56 D(21,10,12,14) 1.1769 estimate D2E/DX2 ! ! D57 D(21,10,12,23) 122.183 estimate D2E/DX2 ! ! D58 D(8,10,13,24) -179.0124 estimate D2E/DX2 ! ! D59 D(12,10,13,24) 66.0708 estimate D2E/DX2 ! ! D60 D(21,10,13,24) -57.8656 estimate D2E/DX2 ! ! D61 D(9,12,14,25) -60.2539 estimate D2E/DX2 ! ! D62 D(10,12,14,25) -179.0871 estimate D2E/DX2 ! ! D63 D(23,12,14,25) 57.8768 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 141 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.460404 0.000000 3 O 1.439841 2.391771 0.000000 4 O 1.443114 2.373729 2.347439 0.000000 5 O 1.441342 2.384838 2.329554 2.341178 0.000000 6 C 2.502247 1.339797 3.683267 3.000375 3.038343 7 C 3.840975 2.423993 4.765841 4.402498 4.444682 8 C 5.063043 3.766289 6.157118 5.425155 5.455605 9 O 4.353065 2.986006 5.060674 4.689517 5.297228 10 C 6.207829 4.814159 7.134725 6.553073 6.784747 11 O 5.535261 4.354820 6.673147 6.063942 5.569912 12 C 5.761195 4.360923 6.462082 6.088271 6.621185 13 O 7.055209 5.625846 7.894098 7.610081 7.498852 14 O 6.528906 5.248276 7.199750 6.587930 7.528247 15 H 2.031681 2.715641 0.879705 2.611501 3.153437 16 H 2.038999 3.190648 2.706637 0.879316 2.560051 17 H 2.812147 1.996087 4.083383 3.419289 2.790655 18 H 2.799784 1.999238 4.068626 2.731021 3.443176 19 H 4.085330 2.669759 4.809889 4.943448 4.562680 20 H 5.104072 3.976601 6.320310 5.179570 5.504932 21 H 6.935297 5.608662 7.937445 7.097268 7.515727 22 H 6.378573 5.234259 7.570098 6.782500 6.387319 23 H 6.201626 4.777097 6.719020 6.704441 7.065797 24 H 7.803661 6.356363 8.574987 8.312461 8.346261 25 H 6.446474 5.232729 6.942555 6.498782 7.574003 6 7 8 9 10 6 C 0.000000 7 C 1.548037 0.000000 8 C 2.564370 1.542778 0.000000 9 O 2.474259 1.430885 2.326110 0.000000 10 C 3.800228 2.418386 1.538117 2.405248 0.000000 11 O 3.171325 2.464049 1.426183 3.598430 2.502921 12 C 3.688332 2.313307 2.411410 1.433470 1.545782 13 O 4.700348 3.237279 2.456502 3.432470 1.426695 14 O 4.617271 3.485657 3.441149 2.320063 2.466859 15 H 4.013946 4.945301 6.386835 4.989105 7.218361 16 H 3.794993 5.243079 6.200922 5.558159 7.373553 17 H 1.095309 2.147542 2.740442 3.380790 4.183349 18 H 1.095508 2.148707 2.772113 2.668952 3.959443 19 H 2.171836 1.097162 2.186548 2.074168 2.824463 20 H 2.682986 2.178220 1.095599 2.728531 2.153018 21 H 4.508671 3.303089 2.174261 3.152476 1.093982 22 H 3.984661 3.280639 1.930160 4.239111 2.670202 23 H 4.306316 2.860997 3.163676 2.068750 2.194939 24 H 5.489107 3.982362 3.273838 3.873921 1.930157 25 H 4.840771 3.823200 4.122568 2.457441 3.284693 11 12 13 14 15 11 O 0.000000 12 C 3.647706 0.000000 13 O 2.731241 2.465763 0.000000 14 O 4.770762 1.424197 3.477804 0.000000 15 H 7.056484 6.374459 8.021849 6.988904 0.000000 16 H 6.770379 6.947919 8.439257 7.408616 3.002633 17 H 2.828924 4.413758 4.904808 5.442572 4.598259 18 H 3.580015 3.843399 5.090616 4.474445 4.310422 19 H 2.640204 2.717671 3.167439 4.067530 5.028872 20 H 2.041810 2.931655 3.304064 3.584254 6.544388 21 H 3.054323 2.207777 2.042071 2.520645 8.001842 22 H 0.979710 4.058532 2.823888 5.010331 7.945103 23 H 4.177830 1.093591 2.498427 2.043804 6.592328 24 H 3.684512 2.639523 0.979990 3.350984 8.625080 25 H 5.475406 1.929877 4.209220 0.980281 6.621640 16 17 18 19 20 16 H 0.000000 17 H 4.076334 0.000000 18 H 3.477768 1.773468 0.000000 19 H 5.775858 2.513875 3.055686 0.000000 20 H 5.890873 2.867893 2.453307 3.077787 0.000000 21 H 7.880035 4.870520 4.436572 3.863554 2.308429 22 H 7.457916 3.636635 4.208845 3.553745 2.226218 23 H 7.580821 5.003519 4.656866 2.858114 3.882883 24 H 9.156356 5.794863 5.813300 3.933596 4.007889 25 H 7.316016 5.776780 4.721809 4.330613 4.298230 21 22 23 24 25 21 H 0.000000 22 H 2.886816 0.000000 23 H 2.955008 4.645371 0.000000 24 H 2.231157 3.680023 2.485568 0.000000 25 H 3.479762 5.824361 2.235790 4.062313 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.993349 -0.037176 -0.079509 2 8 0 1.566983 -0.087178 -0.388961 3 8 0 3.756331 -0.811105 -1.023985 4 8 0 3.221176 -0.556686 1.247436 5 8 0 3.474134 1.320741 -0.128206 6 6 0 0.579309 0.502333 0.298085 7 6 0 -0.833025 0.233662 -0.275978 8 6 0 -1.932205 0.972614 0.515172 9 8 0 -1.217433 -1.138805 -0.149509 10 6 0 -3.205038 0.172105 0.191309 11 8 0 -1.988860 2.359688 0.188345 12 6 0 -2.646446 -1.202236 -0.242974 13 8 0 -3.971741 0.789034 -0.841660 14 8 0 -3.108706 -2.260284 0.590805 15 1 0 3.656047 -1.683980 -1.067740 16 1 0 3.996679 -0.447902 1.647382 17 1 0 0.730084 1.587198 0.304167 18 1 0 0.585244 0.152168 1.336105 19 1 0 -0.853897 0.524933 -1.333565 20 1 0 -1.738322 0.897068 1.590829 21 1 0 -3.843457 0.101396 1.076869 22 1 0 -2.691977 2.729768 0.761493 23 1 0 -2.928581 -1.439950 -1.272456 24 1 0 -4.756912 0.213795 -0.955624 25 1 0 -2.685802 -3.070961 0.237385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3067190 0.2750758 0.2455701 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1168.3678159004 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -1140.20338131 A.U. after 14 cycles Convg = 0.2920D-08 -V/T = 2.0054 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.19509 -19.18841 -19.18514 -19.18132 -19.16477 Alpha occ. eigenvalues -- -19.16195 -19.16079 -19.15678 -19.03325 -10.29418 Alpha occ. eigenvalues -- -10.25264 -10.25191 -10.24994 -10.24981 -6.65670 Alpha occ. eigenvalues -- -4.82051 -4.81963 -4.81619 -1.17731 -1.10682 Alpha occ. eigenvalues -- -1.09964 -1.07579 -1.03671 -1.02025 -1.00991 Alpha occ. eigenvalues -- -0.91953 -0.79096 -0.76771 -0.71357 -0.66929 Alpha occ. eigenvalues -- -0.65008 -0.61873 -0.60170 -0.57077 -0.55457 Alpha occ. eigenvalues -- -0.52109 -0.51209 -0.50656 -0.49237 -0.48068 Alpha occ. eigenvalues -- -0.47093 -0.45609 -0.45032 -0.42651 -0.41471 Alpha occ. eigenvalues -- -0.41098 -0.38621 -0.37442 -0.36781 -0.36629 Alpha occ. eigenvalues -- -0.35830 -0.34330 -0.32004 -0.31078 -0.29707 Alpha occ. eigenvalues -- -0.28343 -0.28120 -0.26897 -0.24295 -0.23557 Alpha virt. eigenvalues -- 0.03756 0.05469 0.06586 0.08234 0.09194 Alpha virt. eigenvalues -- 0.09721 0.11507 0.12626 0.13455 0.14334 Alpha virt. eigenvalues -- 0.15519 0.16822 0.17559 0.18467 0.20302 Alpha virt. eigenvalues -- 0.21869 0.22338 0.23150 0.25058 0.25264 Alpha virt. eigenvalues -- 0.26369 0.27731 0.29429 0.32733 0.33598 Alpha virt. eigenvalues -- 0.35614 0.38835 0.40481 0.45309 0.52588 Alpha virt. eigenvalues -- 0.54166 0.55581 0.57055 0.57559 0.58114 Alpha virt. eigenvalues -- 0.60754 0.62128 0.63097 0.63846 0.67493 Alpha virt. eigenvalues -- 0.68449 0.69993 0.70393 0.72942 0.75437 Alpha virt. eigenvalues -- 0.77936 0.78767 0.79737 0.80702 0.81548 Alpha virt. eigenvalues -- 0.83416 0.84022 0.85563 0.86563 0.86903 Alpha virt. eigenvalues -- 0.88296 0.88732 0.90847 0.92365 0.93563 Alpha virt. eigenvalues -- 0.95114 0.96353 0.96745 0.97595 0.98685 Alpha virt. eigenvalues -- 0.99715 1.00621 1.01141 1.03723 1.04892 Alpha virt. eigenvalues -- 1.06900 1.09191 1.10175 1.11318 1.13144 Alpha virt. eigenvalues -- 1.16584 1.17573 1.18769 1.20764 1.22194 Alpha virt. eigenvalues -- 1.24857 1.26057 1.28688 1.29519 1.31993 Alpha virt. eigenvalues -- 1.34236 1.34991 1.36412 1.39782 1.40715 Alpha virt. eigenvalues -- 1.41037 1.45328 1.48894 1.53991 1.55302 Alpha virt. eigenvalues -- 1.57015 1.60028 1.60759 1.63718 1.64777 Alpha virt. eigenvalues -- 1.68474 1.69014 1.71969 1.72406 1.73609 Alpha virt. eigenvalues -- 1.75230 1.76162 1.76550 1.78770 1.81008 Alpha virt. eigenvalues -- 1.81722 1.83322 1.87355 1.88571 1.90035 Alpha virt. eigenvalues -- 1.90550 1.92038 1.93768 1.95585 1.97453 Alpha virt. eigenvalues -- 2.00739 2.01227 2.03012 2.04965 2.08236 Alpha virt. eigenvalues -- 2.10915 2.11575 2.14292 2.15535 2.19518 Alpha virt. eigenvalues -- 2.20570 2.22798 2.26349 2.27888 2.29920 Alpha virt. eigenvalues -- 2.33972 2.38013 2.39169 2.42449 2.43960 Alpha virt. eigenvalues -- 2.45856 2.47628 2.48194 2.51247 2.52722 Alpha virt. eigenvalues -- 2.57539 2.59626 2.62172 2.64864 2.67104 Alpha virt. eigenvalues -- 2.70563 2.73377 2.79008 2.79542 2.84057 Alpha virt. eigenvalues -- 2.86563 2.91529 2.92519 2.94116 2.99338 Alpha virt. eigenvalues -- 3.01511 3.08235 3.44094 3.67951 3.70420 Alpha virt. eigenvalues -- 3.76070 3.83910 3.92843 4.00323 4.02872 Alpha virt. eigenvalues -- 4.08850 4.24369 4.29813 4.41741 4.58875 Alpha virt. eigenvalues -- 4.71638 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.802699 2 O -0.373167 3 O -0.477269 4 O -0.527097 5 O -0.587868 6 C -0.049879 7 C 0.105801 8 C 0.111767 9 O -0.518469 10 C 0.042659 11 O -0.612799 12 C 0.341191 13 O -0.619613 14 O -0.622400 15 H 0.426984 16 H 0.446582 17 H 0.193616 18 H 0.149298 19 H 0.162395 20 H 0.134679 21 H 0.145472 22 H 0.400202 23 H 0.125915 24 H 0.398282 25 H 0.401016 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.802699 2 O -0.373167 3 O -0.050285 4 O -0.080516 5 O -0.587868 6 C 0.293035 7 C 0.268197 8 C 0.246446 9 O -0.518469 10 C 0.188131 11 O -0.212597 12 C 0.467107 13 O -0.221330 14 O -0.221383 15 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4230.6417 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7417 Y= -5.4243 Z= 2.0046 Tot= 6.3999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.192935972 RMS 0.032633360 Step number 1 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00336 0.00912 0.01339 0.01345 Eigenvalues --- 0.01372 0.02488 0.03041 0.03673 0.04281 Eigenvalues --- 0.04840 0.04963 0.05020 0.05259 0.05488 Eigenvalues --- 0.05531 0.05538 0.05647 0.06048 0.06074 Eigenvalues --- 0.06202 0.06289 0.07842 0.09343 0.10490 Eigenvalues --- 0.11903 0.13022 0.13344 0.14154 0.15041 Eigenvalues --- 0.15281 0.15726 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17051 0.19706 0.19917 Eigenvalues --- 0.22127 0.22550 0.22675 0.25000 0.26148 Eigenvalues --- 0.27563 0.27819 0.28016 0.33998 0.34174 Eigenvalues --- 0.34184 0.34206 0.34357 0.34401 0.38385 Eigenvalues --- 0.38720 0.41468 0.41543 0.41835 0.51330 Eigenvalues --- 0.51387 0.51441 0.57250 0.77061 0.77191 Eigenvalues --- 0.91440 0.99081 0.99912 1.006221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=7.926D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.495D-01. Angle between NR and scaled steps= 38.16 degrees. Angle between quadratic step and forces= 14.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05061082 RMS(Int)= 0.00080273 Iteration 2 RMS(Cart)= 0.00196971 RMS(Int)= 0.00022392 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00022390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75976 0.14421 0.00000 0.10574 0.10574 2.86550 R2 2.72090 0.19294 0.00000 0.13254 0.13254 2.85344 R3 2.72709 0.19258 0.00000 0.13371 0.13371 2.86080 R4 2.72374 0.07131 0.00000 0.04922 0.04922 2.77297 R5 2.53185 0.06897 0.00000 0.06748 0.06748 2.59933 R6 1.66240 0.12131 0.00000 0.09943 0.09943 1.76183 R7 1.66167 0.11524 0.00000 0.09435 0.09435 1.75601 R8 2.92537 -0.01649 0.00000 -0.02267 -0.02267 2.90270 R9 2.06983 0.00192 0.00000 0.00242 0.00242 2.07226 R10 2.07021 0.00305 0.00000 0.00386 0.00386 2.07407 R11 2.91543 -0.00831 0.00000 -0.01147 -0.01147 2.90396 R12 2.70398 -0.00009 0.00000 -0.00038 -0.00038 2.70360 R13 2.07334 0.00188 0.00000 0.00238 0.00238 2.07572 R14 2.90662 0.00222 0.00000 0.00344 0.00344 2.91006 R15 2.69510 -0.00509 0.00000 -0.00589 -0.00589 2.68921 R16 2.07038 0.00299 0.00000 0.00378 0.00378 2.07416 R17 2.70887 -0.00347 0.00000 -0.00431 -0.00431 2.70456 R18 2.92110 -0.00304 0.00000 -0.00391 -0.00391 2.91719 R19 2.69606 -0.00181 0.00000 -0.00210 -0.00210 2.69397 R20 2.06733 0.00274 0.00000 0.00345 0.00345 2.07077 R21 1.85138 -0.00929 0.00000 -0.00964 -0.00964 1.84175 R22 2.69134 -0.01230 0.00000 -0.01418 -0.01418 2.67717 R23 2.06659 0.00490 0.00000 0.00617 0.00617 2.07276 R24 1.85191 -0.00902 0.00000 -0.00936 -0.00936 1.84255 R25 1.85246 -0.00864 0.00000 -0.00898 -0.00898 1.84348 A1 1.93923 -0.02523 0.00000 -0.04164 -0.04241 1.89683 A2 1.91421 -0.02524 0.00000 -0.04127 -0.04205 1.87216 A3 1.92932 0.01757 0.00000 0.02876 0.02926 1.95858 A4 1.90286 0.00283 0.00000 0.00086 -0.00069 1.90217 A5 1.88334 0.01317 0.00000 0.02368 0.02365 1.90698 A6 1.89395 0.01841 0.00000 0.03209 0.03207 1.92602 A7 2.20965 0.00527 0.00000 0.00754 0.00754 2.21719 A8 2.10082 0.01092 0.00000 0.01791 0.01791 2.11873 A9 2.10938 -0.00430 0.00000 -0.00705 -0.00705 2.10233 A10 1.98890 -0.01246 0.00000 -0.01870 -0.01870 1.97020 A11 1.91471 0.00431 0.00000 0.00638 0.00636 1.92107 A12 1.91905 0.00490 0.00000 0.00762 0.00761 1.92666 A13 1.87502 0.00186 0.00000 0.00229 0.00229 1.87731 A14 1.87637 0.00267 0.00000 0.00381 0.00382 1.88019 A15 1.88660 -0.00097 0.00000 -0.00090 -0.00093 1.88568 A16 1.95705 0.00225 0.00000 0.00366 0.00367 1.96071 A17 1.95929 -0.00433 0.00000 -0.00748 -0.00748 1.95181 A18 1.90576 0.00108 0.00000 0.00206 0.00207 1.90783 A19 1.79537 0.00095 0.00000 0.00165 0.00165 1.79702 A20 1.93221 -0.00228 0.00000 -0.00414 -0.00414 1.92807 A21 1.91211 0.00227 0.00000 0.00412 0.00413 1.91624 A22 1.80527 -0.00093 0.00000 -0.00162 -0.00162 1.80365 A23 1.95695 -0.00365 0.00000 -0.00656 -0.00654 1.95040 A24 1.92236 -0.00183 0.00000 -0.00390 -0.00390 1.91846 A25 2.00981 0.00334 0.00000 0.00540 0.00538 2.01520 A26 1.89366 -0.00187 0.00000 -0.00316 -0.00318 1.89047 A27 1.87453 0.00451 0.00000 0.00900 0.00899 1.88351 A28 1.88021 0.00072 0.00000 0.00113 0.00113 1.88133 A29 1.79552 0.00052 0.00000 0.00104 0.00104 1.79656 A30 1.95208 -0.00583 0.00000 -0.01022 -0.01021 1.94187 A31 1.92423 0.00226 0.00000 0.00377 0.00378 1.92801 A32 1.95545 0.00227 0.00000 0.00347 0.00346 1.95891 A33 1.96150 -0.00388 0.00000 -0.00719 -0.00719 1.95431 A34 1.87594 0.00427 0.00000 0.00835 0.00836 1.88430 A35 1.83572 0.00821 0.00000 0.01347 0.01347 1.84919 A36 1.87820 -0.00123 0.00000 -0.00209 -0.00209 1.87611 A37 1.89470 0.00510 0.00000 0.00813 0.00811 1.90281 A38 1.90518 -0.00085 0.00000 -0.00137 -0.00142 1.90376 A39 1.95924 -0.00609 0.00000 -0.00997 -0.00995 1.94928 A40 1.94390 -0.00247 0.00000 -0.00483 -0.00483 1.93908 A41 1.88167 0.00577 0.00000 0.01050 0.01047 1.89214 A42 1.83479 0.00430 0.00000 0.00705 0.00705 1.84185 A43 1.83722 0.00389 0.00000 0.00638 0.00638 1.84360 D1 3.12207 -0.01252 0.00000 -0.02254 -0.02148 3.10059 D2 1.01705 0.01685 0.00000 0.03044 0.02940 1.04646 D3 -1.07059 -0.00088 0.00000 -0.00104 -0.00106 -1.07165 D4 -1.13752 0.02064 0.00000 0.03525 0.03487 -1.10265 D5 0.97418 -0.02493 0.00000 -0.04200 -0.04186 0.93232 D6 3.02798 0.00588 0.00000 0.00990 0.01015 3.03813 D7 -2.92424 -0.01882 0.00000 -0.03143 -0.03102 -2.95527 D8 1.23202 0.02637 0.00000 0.04534 0.04526 1.27727 D9 -0.81507 -0.00125 0.00000 -0.00142 -0.00175 -0.81681 D10 -3.12202 -0.00033 0.00000 -0.00063 -0.00062 -3.12265 D11 1.05832 0.00258 0.00000 0.00445 0.00448 1.06280 D12 -1.01427 -0.00185 0.00000 -0.00297 -0.00301 -1.01728 D13 -3.10530 0.00078 0.00000 0.00162 0.00161 -3.10369 D14 1.16679 0.00093 0.00000 0.00200 0.00200 1.16879 D15 -0.95723 0.00017 0.00000 0.00029 0.00029 -0.95694 D16 -0.98037 -0.00043 0.00000 -0.00068 -0.00068 -0.98105 D17 -2.99146 -0.00029 0.00000 -0.00030 -0.00029 -2.99175 D18 1.16771 -0.00105 0.00000 -0.00201 -0.00200 1.16571 D19 1.04646 0.00073 0.00000 0.00135 0.00134 1.04780 D20 -0.96463 0.00087 0.00000 0.00173 0.00173 -0.96290 D21 -3.08865 0.00011 0.00000 0.00002 0.00002 -3.08863 D22 -2.75909 0.00379 0.00000 0.00662 0.00661 -2.75248 D23 1.34818 0.00241 0.00000 0.00484 0.00484 1.35302 D24 -0.73817 0.00034 0.00000 0.00040 0.00039 -0.73777 D25 -0.65038 0.00034 0.00000 0.00055 0.00055 -0.64983 D26 -2.82629 -0.00103 0.00000 -0.00123 -0.00123 -2.82752 D27 1.37054 -0.00311 0.00000 -0.00566 -0.00567 1.36488 D28 1.39101 0.00246 0.00000 0.00436 0.00436 1.39537 D29 -0.78490 0.00108 0.00000 0.00259 0.00259 -0.78232 D30 -2.87126 -0.00099 0.00000 -0.00185 -0.00186 -2.87311 D31 2.78481 0.00183 0.00000 0.00266 0.00266 2.78747 D32 0.67763 0.00077 0.00000 0.00109 0.00109 0.67872 D33 -1.37799 0.00190 0.00000 0.00316 0.00315 -1.37483 D34 0.38391 0.00040 0.00000 0.00050 0.00050 0.38442 D35 -1.71782 0.00031 0.00000 0.00087 0.00087 -1.71695 D36 2.47915 -0.00277 0.00000 -0.00551 -0.00551 2.47365 D37 2.52509 -0.00287 0.00000 -0.00569 -0.00569 2.51940 D38 0.42336 -0.00296 0.00000 -0.00532 -0.00533 0.41803 D39 -1.66285 -0.00604 0.00000 -0.01170 -0.01170 -1.67456 D40 -1.65730 0.00377 0.00000 0.00714 0.00713 -1.65017 D41 2.52415 0.00369 0.00000 0.00751 0.00750 2.53165 D42 0.43794 0.00060 0.00000 0.00113 0.00112 0.43906 D43 -3.11150 -0.00094 0.00000 -0.00208 -0.00208 -3.11357 D44 1.11388 0.00064 0.00000 0.00112 0.00115 1.11503 D45 -0.99736 -0.00245 0.00000 -0.00495 -0.00499 -1.00235 D46 -0.43578 0.00074 0.00000 0.00120 0.00120 -0.43458 D47 -2.56017 0.00583 0.00000 0.00972 0.00973 -2.55044 D48 1.67621 -0.00347 0.00000 -0.00667 -0.00666 1.66955 D49 0.00616 -0.00006 0.00000 -0.00022 -0.00022 0.00594 D50 2.08987 0.00181 0.00000 0.00253 0.00253 2.09240 D51 -2.08136 0.00321 0.00000 0.00562 0.00563 -2.07573 D52 2.10557 -0.00555 0.00000 -0.01000 -0.01000 2.09556 D53 -2.09391 -0.00368 0.00000 -0.00726 -0.00726 -2.10116 D54 0.01805 -0.00228 0.00000 -0.00417 -0.00416 0.01389 D55 -2.06317 -0.00116 0.00000 -0.00182 -0.00183 -2.06500 D56 0.02054 0.00071 0.00000 0.00092 0.00092 0.02146 D57 2.13250 0.00211 0.00000 0.00401 0.00402 2.13651 D58 -3.12436 -0.00093 0.00000 -0.00168 -0.00168 -3.12603 D59 1.15315 0.00068 0.00000 0.00129 0.00131 1.15446 D60 -1.00994 0.00111 0.00000 0.00225 0.00223 -1.00772 D61 -1.05163 -0.00187 0.00000 -0.00309 -0.00314 -1.05477 D62 -3.12566 0.00003 0.00000 0.00027 0.00026 -3.12540 D63 1.01014 0.00308 0.00000 0.00551 0.00557 1.01571 Item Value Threshold Converged? Maximum Force 0.192936 0.002500 NO RMS Force 0.032633 0.001667 NO Maximum Displacement 0.183542 0.010000 NO RMS Displacement 0.051064 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.516358 0.000000 3 O 1.509976 2.458874 0.000000 4 O 1.513869 2.440062 2.461553 0.000000 5 O 1.467390 2.476964 2.427993 2.447503 0.000000 6 C 2.589191 1.375508 3.793497 3.084422 3.167231 7 C 3.901665 2.427900 4.824313 4.455041 4.555790 8 C 5.135848 3.778275 6.232626 5.492963 5.584828 9 O 4.390810 2.971207 5.076563 4.694932 5.382818 10 C 6.266862 4.812678 7.175642 6.594844 6.903170 11 O 5.605686 4.363901 6.756728 6.150606 5.701463 12 C 5.800151 4.345879 6.467778 6.095387 6.715164 13 O 7.100480 5.610946 7.915066 7.650885 7.605998 14 O 6.566904 5.235487 7.204102 6.577455 7.615801 15 H 2.148476 2.796793 0.932319 2.741471 3.300654 16 H 2.140403 3.308638 2.854768 0.929243 2.692904 17 H 2.901043 2.032174 4.214487 3.528577 2.936215 18 H 2.889585 2.036809 4.188390 2.806189 3.566603 19 H 4.133357 2.663138 4.848625 4.997995 4.663208 20 H 5.183979 3.996320 6.413576 5.247468 5.637920 21 H 7.001326 5.613400 7.988527 7.139084 7.641753 22 H 6.453328 5.246770 7.659447 6.874633 6.519401 23 H 6.225707 4.750056 6.695160 6.703746 7.145987 24 H 7.844796 6.338208 8.581959 8.344802 8.447918 25 H 6.478167 5.220825 6.932889 6.471378 7.653021 6 7 8 9 10 6 C 0.000000 7 C 1.536042 0.000000 8 C 2.552520 1.536708 0.000000 9 O 2.457778 1.430686 2.322627 0.000000 10 C 3.785921 2.413504 1.539939 2.399910 0.000000 11 O 3.156815 2.450978 1.423068 3.589463 2.506154 12 C 3.672194 2.312253 2.412209 1.431189 1.543711 13 O 4.678021 3.224072 2.448637 3.424410 1.425585 14 O 4.598596 3.479770 3.431015 2.318852 2.450776 15 H 4.130209 4.994322 6.450013 4.981624 7.233190 16 H 3.932471 5.350230 6.325261 5.612032 7.469410 17 H 1.096591 2.139725 2.732766 3.370105 4.176389 18 H 1.097550 2.142588 2.766339 2.653589 3.949080 19 H 2.163757 1.098422 2.179135 2.077897 2.819035 20 H 2.671387 2.171520 1.097598 2.720344 2.153714 21 H 4.496773 3.299694 2.179980 3.145632 1.095807 22 H 3.971906 3.270849 1.933204 4.237842 2.683403 23 H 4.288608 2.857917 3.162152 2.068230 2.192101 24 H 5.467390 3.970659 3.267798 3.870463 1.930626 25 H 4.828377 3.825232 4.115612 2.462577 3.270688 11 12 13 14 15 11 O 0.000000 12 C 3.645909 0.000000 13 O 2.723553 2.465974 0.000000 14 O 4.758104 1.416695 3.467934 0.000000 15 H 7.133522 6.346391 8.015462 6.955734 0.000000 16 H 6.919233 7.003439 8.537693 7.438998 3.166721 17 H 2.817782 4.404985 4.888859 5.427750 4.740305 18 H 3.574226 3.828754 5.074604 4.455627 4.437352 19 H 2.621088 2.719219 3.150331 4.064758 5.058170 20 H 2.047170 2.927938 3.299840 3.568856 6.628420 21 H 3.066560 2.202222 2.048561 2.495485 8.025084 22 H 0.974611 4.066354 2.821604 5.009357 8.027951 23 H 4.171636 1.096858 2.495797 2.047368 6.528817 24 H 3.674328 2.644874 0.975036 3.352331 8.599069 25 H 5.465960 1.924424 4.202570 0.975530 6.568746 16 17 18 19 20 16 H 0.000000 17 H 4.243881 0.000000 18 H 3.601419 1.775561 0.000000 19 H 5.887040 2.507387 3.052915 0.000000 20 H 6.012257 2.860436 2.444355 3.072086 0.000000 21 H 7.973756 4.866659 4.426993 3.860297 2.312392 22 H 7.611860 3.622678 4.207965 3.533778 2.242825 23 H 7.628835 4.992713 4.642746 2.855326 3.879810 24 H 9.244284 5.778091 5.799622 3.915187 4.007136 25 H 7.324406 5.768119 4.704928 4.339485 4.282254 21 22 23 24 25 21 H 0.000000 22 H 2.915002 0.000000 23 H 2.951386 4.646940 0.000000 24 H 2.241121 3.677759 2.485823 0.000000 25 H 3.452872 5.823942 2.244925 4.064273 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.033253 -0.009224 -0.081289 2 8 0 1.548612 -0.057628 -0.385983 3 8 0 3.763172 -0.855662 -1.096567 4 8 0 3.229579 -0.610857 1.293955 5 8 0 3.563425 1.358482 -0.120443 6 6 0 0.536469 0.541063 0.327569 7 6 0 -0.855277 0.257788 -0.257428 8 6 0 -1.971648 0.975508 0.517211 9 8 0 -1.214001 -1.121592 -0.132974 10 6 0 -3.226150 0.148222 0.180706 11 8 0 -2.041770 2.356852 0.182408 12 6 0 -2.637931 -1.214775 -0.242713 13 8 0 -3.982306 0.757212 -0.863159 14 8 0 -3.097520 -2.264705 0.590024 15 1 0 3.617139 -1.774429 -1.157894 16 1 0 4.049094 -0.540318 1.726288 17 1 0 0.675852 1.628709 0.338093 18 1 0 0.540423 0.187794 1.366704 19 1 0 -0.871364 0.552281 -1.315515 20 1 0 -1.786994 0.898585 1.596428 21 1 0 -3.874079 0.059842 1.060006 22 1 0 -2.752272 2.730638 0.734982 23 1 0 -2.902672 -1.454060 -1.279898 24 1 0 -4.755647 0.178661 -0.997016 25 1 0 -2.664599 -3.072995 0.257001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2757021 0.2705846 0.2421488 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1153.7093896447 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1140.28080251 A.U. after 12 cycles Convg = 0.5363D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.089805432 RMS 0.014848978 Step number 2 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00336 0.00914 0.01339 0.01345 Eigenvalues --- 0.01372 0.02488 0.03049 0.03688 0.04272 Eigenvalues --- 0.04945 0.04979 0.05037 0.05260 0.05489 Eigenvalues --- 0.05531 0.05571 0.05678 0.06054 0.06080 Eigenvalues --- 0.06200 0.06319 0.07857 0.09276 0.10447 Eigenvalues --- 0.11788 0.13339 0.13795 0.14085 0.14962 Eigenvalues --- 0.15260 0.15317 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16127 0.16995 0.19683 0.19894 Eigenvalues --- 0.22067 0.22302 0.22477 0.25009 0.26152 Eigenvalues --- 0.27562 0.27800 0.28020 0.33998 0.34172 Eigenvalues --- 0.34188 0.34208 0.34357 0.34399 0.38377 Eigenvalues --- 0.38720 0.41463 0.41520 0.41792 0.51330 Eigenvalues --- 0.51385 0.51437 0.56773 0.77071 0.78514 Eigenvalues --- 0.81926 0.93980 0.99984 1.008151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.84795 -0.84795 Cosine: 0.978 > 0.970 Length: 1.023 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.08431685 RMS(Int)= 0.00368259 Iteration 2 RMS(Cart)= 0.00587323 RMS(Int)= 0.00101315 Iteration 3 RMS(Cart)= 0.00003011 RMS(Int)= 0.00101302 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00101302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86550 0.06816 0.05771 0.00605 0.06376 2.92926 R2 2.85344 0.08624 0.07234 0.00164 0.07398 2.92742 R3 2.86080 0.08981 0.07298 0.00611 0.07909 2.93989 R4 2.77297 0.02175 0.02687 -0.01144 0.01542 2.78839 R5 2.59933 0.03533 0.03683 0.00986 0.04669 2.64603 R6 1.76183 0.04134 0.05427 -0.01884 0.03542 1.79725 R7 1.75601 0.04057 0.05149 -0.01587 0.03562 1.79164 R8 2.90270 -0.01165 -0.01237 -0.01818 -0.03055 2.87215 R9 2.07226 0.00043 0.00132 -0.00150 -0.00018 2.07208 R10 2.07407 0.00074 0.00211 -0.00216 -0.00006 2.07401 R11 2.90396 -0.00481 -0.00626 -0.00347 -0.00973 2.89423 R12 2.70360 -0.00004 -0.00020 -0.00229 -0.00247 2.70113 R13 2.07572 0.00110 0.00130 0.00092 0.00222 2.07793 R14 2.91006 0.00201 0.00188 0.00759 0.00953 2.91960 R15 2.68921 -0.00450 -0.00321 -0.00638 -0.00960 2.67961 R16 2.07416 0.00200 0.00206 0.00231 0.00437 2.07853 R17 2.70456 -0.00226 -0.00235 -0.00403 -0.00645 2.69811 R18 2.91719 -0.00122 -0.00214 0.00174 -0.00041 2.91678 R19 2.69397 -0.00165 -0.00114 -0.00241 -0.00356 2.69041 R20 2.07077 0.00154 0.00188 0.00110 0.00298 2.07375 R21 1.84175 -0.00484 -0.00526 -0.00165 -0.00690 1.83484 R22 2.67717 -0.00861 -0.00774 -0.00890 -0.01663 2.66053 R23 2.07276 0.00316 0.00337 0.00336 0.00672 2.07949 R24 1.84255 -0.00457 -0.00511 -0.00131 -0.00642 1.83613 R25 1.84348 -0.00431 -0.00490 -0.00108 -0.00598 1.83750 A1 1.89683 -0.01831 -0.02315 -0.05312 -0.08023 1.81659 A2 1.87216 -0.01871 -0.02295 -0.05251 -0.07958 1.79258 A3 1.95858 0.01521 0.01597 0.05385 0.07133 2.02991 A4 1.90217 -0.00171 -0.00038 -0.02867 -0.03509 1.86709 A5 1.90698 0.00852 0.01291 0.02807 0.04155 1.94853 A6 1.92602 0.01374 0.01750 0.04750 0.06543 1.99145 A7 2.21719 -0.00544 0.00411 -0.03714 -0.03302 2.18416 A8 2.11873 -0.00209 0.00978 -0.05218 -0.04241 2.07633 A9 2.10233 -0.01156 -0.00385 -0.07150 -0.07535 2.02698 A10 1.97020 -0.01044 -0.01021 -0.03037 -0.04060 1.92960 A11 1.92107 0.00253 0.00347 -0.00782 -0.00441 1.91666 A12 1.92666 0.00243 0.00415 -0.00791 -0.00353 1.92313 A13 1.87731 0.00252 0.00125 0.01164 0.01248 1.88978 A14 1.88019 0.00390 0.00209 0.02206 0.02390 1.90409 A15 1.88568 -0.00059 -0.00051 0.01525 0.01431 1.89999 A16 1.96071 0.00184 0.00200 0.00257 0.00463 1.96534 A17 1.95181 -0.00348 -0.00409 -0.01530 -0.01943 1.93238 A18 1.90783 0.00097 0.00113 0.00517 0.00633 1.91416 A19 1.79702 0.00080 0.00090 0.00669 0.00760 1.80462 A20 1.92807 -0.00204 -0.00226 -0.01340 -0.01570 1.91237 A21 1.91624 0.00186 0.00225 0.01428 0.01666 1.93290 A22 1.80365 -0.00083 -0.00089 -0.00509 -0.00605 1.79759 A23 1.95040 -0.00299 -0.00357 -0.02310 -0.02656 1.92385 A24 1.91846 -0.00161 -0.00213 -0.01505 -0.01714 1.90131 A25 2.01520 0.00258 0.00294 0.00193 0.00440 2.01960 A26 1.89047 -0.00152 -0.00174 -0.00275 -0.00483 1.88565 A27 1.88351 0.00395 0.00490 0.04087 0.04566 1.92917 A28 1.88133 0.00060 0.00061 0.00519 0.00580 1.88713 A29 1.79656 0.00029 0.00057 0.00335 0.00392 1.80049 A30 1.94187 -0.00469 -0.00557 -0.02452 -0.03003 1.91184 A31 1.92801 0.00180 0.00207 0.00777 0.00989 1.93790 A32 1.95891 0.00186 0.00189 0.00296 0.00469 1.96361 A33 1.95431 -0.00325 -0.00392 -0.02545 -0.02935 1.92496 A34 1.88430 0.00366 0.00456 0.03320 0.03795 1.92225 A35 1.84919 0.00626 0.00735 0.01896 0.02631 1.87550 A36 1.87611 -0.00080 -0.00114 -0.00191 -0.00311 1.87300 A37 1.90281 0.00372 0.00443 0.00507 0.00938 1.91219 A38 1.90376 -0.00085 -0.00077 -0.00338 -0.00448 1.89928 A39 1.94928 -0.00453 -0.00543 -0.01336 -0.01871 1.93057 A40 1.93908 -0.00222 -0.00263 -0.01532 -0.01790 1.92118 A41 1.89214 0.00476 0.00571 0.02887 0.03445 1.92659 A42 1.84185 0.00352 0.00385 0.01176 0.01561 1.85746 A43 1.84360 0.00393 0.00348 0.01614 0.01962 1.86322 D1 3.10059 -0.00923 -0.01172 -0.03667 -0.04392 3.05667 D2 1.04646 0.01266 0.01605 0.05385 0.06563 1.11209 D3 -1.07165 -0.00124 -0.00058 -0.00309 -0.00387 -1.07552 D4 -1.10265 0.01597 0.01903 0.06208 0.07859 -1.02407 D5 0.93232 -0.01742 -0.02285 -0.04572 -0.06649 0.86582 D6 3.03813 0.00349 0.00554 0.01182 0.01780 3.05593 D7 -2.95527 -0.01431 -0.01693 -0.04110 -0.05543 -3.01070 D8 1.27727 0.01853 0.02470 0.06575 0.08849 1.36577 D9 -0.81681 0.00072 -0.00095 0.02018 0.01859 -0.79822 D10 -3.12265 -0.00046 -0.00034 -0.00369 -0.00401 -3.12666 D11 1.06280 0.00153 0.00245 0.00725 0.00950 1.07230 D12 -1.01728 -0.00085 -0.00164 -0.00174 -0.00321 -1.02048 D13 -3.10369 0.00069 0.00088 0.08143 0.08222 -3.02147 D14 1.16879 0.00075 0.00109 0.08123 0.08227 1.25106 D15 -0.95694 0.00003 0.00016 0.06975 0.06982 -0.88712 D16 -0.98105 -0.00099 -0.00037 0.06046 0.05994 -0.92111 D17 -2.99175 -0.00093 -0.00016 0.06027 0.06000 -2.93176 D18 1.16571 -0.00164 -0.00109 0.04878 0.04754 1.21325 D19 1.04780 0.00161 0.00073 0.09549 0.09642 1.14422 D20 -0.96290 0.00167 0.00094 0.09530 0.09647 -0.86643 D21 -3.08863 0.00095 0.00001 0.08381 0.08402 -3.00461 D22 -2.75248 0.00298 0.00361 0.01996 0.02357 -2.72890 D23 1.35302 0.00207 0.00264 0.03398 0.03657 1.38959 D24 -0.73777 0.00011 0.00022 0.00763 0.00781 -0.72997 D25 -0.64983 0.00025 0.00030 0.00707 0.00735 -0.64248 D26 -2.82752 -0.00066 -0.00067 0.02110 0.02035 -2.80717 D27 1.36488 -0.00262 -0.00309 -0.00526 -0.00842 1.35646 D28 1.39537 0.00192 0.00238 0.02118 0.02354 1.41892 D29 -0.78232 0.00100 0.00141 0.03521 0.03654 -0.74578 D30 -2.87311 -0.00095 -0.00101 0.00885 0.00778 -2.86534 D31 2.78747 0.00137 0.00145 -0.01087 -0.00945 2.77802 D32 0.67872 0.00046 0.00059 -0.01021 -0.00963 0.66909 D33 -1.37483 0.00156 0.00172 -0.00469 -0.00311 -1.37794 D34 0.38442 0.00029 0.00028 0.00137 0.00166 0.38607 D35 -1.71695 0.00024 0.00047 0.00804 0.00849 -1.70846 D36 2.47365 -0.00249 -0.00301 -0.02279 -0.02579 2.44785 D37 2.51940 -0.00254 -0.00311 -0.03003 -0.03317 2.48624 D38 0.41803 -0.00259 -0.00291 -0.02337 -0.02633 0.39170 D39 -1.67456 -0.00531 -0.00639 -0.05420 -0.06061 -1.73517 D40 -1.65017 0.00318 0.00389 0.02218 0.02600 -1.62417 D41 2.53165 0.00313 0.00409 0.02884 0.03284 2.56448 D42 0.43906 0.00040 0.00061 -0.00198 -0.00145 0.43761 D43 -3.11357 -0.00103 -0.00113 -0.05159 -0.05247 3.11714 D44 1.11503 0.00048 0.00063 -0.02900 -0.02811 1.08692 D45 -1.00235 -0.00226 -0.00272 -0.05755 -0.06079 -1.06314 D46 -0.43458 0.00066 0.00066 0.01501 0.01563 -0.41895 D47 -2.55044 0.00444 0.00531 0.02932 0.03464 -2.51580 D48 1.66955 -0.00296 -0.00363 -0.00646 -0.01006 1.65949 D49 0.00594 -0.00024 -0.00012 -0.01017 -0.01027 -0.00433 D50 2.09240 0.00116 0.00138 -0.01301 -0.01161 2.08079 D51 -2.07573 0.00257 0.00307 0.00398 0.00711 -2.06863 D52 2.09556 -0.00471 -0.00546 -0.03584 -0.04129 2.05428 D53 -2.10116 -0.00332 -0.00396 -0.03869 -0.04263 -2.14379 D54 0.01389 -0.00190 -0.00227 -0.02170 -0.02391 -0.01002 D55 -2.06500 -0.00097 -0.00100 -0.00903 -0.01014 -2.07514 D56 0.02146 0.00043 0.00050 -0.01188 -0.01148 0.00998 D57 2.13651 0.00185 0.00219 0.00511 0.00724 2.14375 D58 -3.12603 -0.00080 -0.00092 0.00273 0.00196 -3.12407 D59 1.15446 0.00064 0.00072 0.01217 0.01297 1.16744 D60 -1.00772 0.00093 0.00122 0.01890 0.01987 -0.98784 D61 -1.05477 -0.00132 -0.00172 0.01133 0.00935 -1.04542 D62 -3.12540 0.00004 0.00014 0.01858 0.01864 -3.10676 D63 1.01571 0.00251 0.00304 0.02673 0.03012 1.04583 Item Value Threshold Converged? Maximum Force 0.089805 0.002500 NO RMS Force 0.014849 0.001667 NO Maximum Displacement 0.372399 0.010000 NO RMS Displacement 0.086607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.550100 0.000000 3 O 1.549125 2.443608 0.000000 4 O 1.555721 2.425696 2.495470 0.000000 5 O 1.475551 2.570461 2.502623 2.544076 0.000000 6 C 2.619576 1.400218 3.803504 3.058788 3.268195 7 C 3.902116 2.401097 4.773742 4.379907 4.636750 8 C 5.146831 3.762986 6.197735 5.469401 5.662223 9 O 4.398052 2.956486 5.028950 4.558057 5.452537 10 C 6.271774 4.786949 7.116922 6.523249 6.981109 11 O 5.579403 4.306641 6.675642 6.151031 5.758702 12 C 5.803061 4.322280 6.403451 5.962418 6.788721 13 O 7.054110 5.530795 7.786722 7.547374 7.650769 14 O 6.581903 5.227906 7.173083 6.432163 7.673802 15 H 2.175150 2.710958 0.951063 2.715260 3.371948 16 H 2.149107 3.304433 2.879250 0.948093 2.752033 17 H 2.918652 2.050341 4.239271 3.543815 3.040039 18 H 2.904760 2.055677 4.184065 2.748981 3.637306 19 H 4.103693 2.597841 4.750071 4.907399 4.738419 20 H 5.206710 3.998429 6.409605 5.244894 5.702891 21 H 7.016735 5.599471 7.947759 7.079412 7.719245 22 H 6.456672 5.216499 7.606013 6.926291 6.589995 23 H 6.209854 4.703998 6.593278 6.546243 7.216337 24 H 7.811757 6.270881 8.460224 8.241642 8.500528 25 H 6.501109 5.227944 6.914453 6.292138 7.717874 6 7 8 9 10 6 C 0.000000 7 C 1.519876 0.000000 8 C 2.538747 1.531560 0.000000 9 O 2.426971 1.429378 2.324491 0.000000 10 C 3.764587 2.407650 1.544984 2.394302 0.000000 11 O 3.139699 2.420367 1.417990 3.568708 2.509735 12 C 3.644436 2.313308 2.419752 1.427777 1.543492 13 O 4.633015 3.189456 2.425964 3.401753 1.423703 14 O 4.552256 3.466998 3.413461 2.316616 2.427888 15 H 4.058374 4.845709 6.322461 4.828410 7.068015 16 H 3.926008 5.298837 6.330405 5.492511 7.424554 17 H 1.096497 2.134854 2.704921 3.347906 4.156412 18 H 1.097520 2.146166 2.819673 2.598756 3.965738 19 H 2.155086 1.099595 2.164029 2.089444 2.813908 20 H 2.643843 2.156126 1.099910 2.706936 2.156215 21 H 4.473196 3.292390 2.192774 3.129081 1.097384 22 H 3.976874 3.255293 1.944109 4.239452 2.694175 23 H 4.260898 2.853491 3.159569 2.064752 2.181587 24 H 5.432478 3.948578 3.257167 3.866516 1.937342 25 H 4.790512 3.829661 4.108638 2.472443 3.259242 11 12 13 14 15 11 O 0.000000 12 C 3.639240 0.000000 13 O 2.685976 2.468122 0.000000 14 O 4.735204 1.407893 3.467488 0.000000 15 H 6.964230 6.169599 7.776773 6.825729 0.000000 16 H 6.957558 6.888231 8.464202 7.303367 3.156879 17 H 2.801803 4.387155 4.858309 5.373936 4.694210 18 H 3.652841 3.793658 5.075860 4.388021 4.350647 19 H 2.555676 2.735911 3.106490 4.072833 4.859168 20 H 2.077165 2.919691 3.289968 3.529882 6.541609 21 H 3.103700 2.182077 2.075307 2.436900 7.880197 22 H 0.970957 4.073434 2.765904 5.009409 7.889477 23 H 4.143945 1.100417 2.482260 2.066980 6.306265 24 H 3.638769 2.664467 0.971637 3.385985 8.364748 25 H 5.452277 1.927938 4.217462 0.972364 6.451500 16 17 18 19 20 16 H 0.000000 17 H 4.278803 0.000000 18 H 3.563568 1.784640 0.000000 19 H 5.820347 2.528236 3.055129 0.000000 20 H 6.037021 2.797008 2.496220 3.053399 0.000000 21 H 7.941013 4.836756 4.445255 3.855948 2.323427 22 H 7.706200 3.611188 4.330326 3.467551 2.319626 23 H 7.487842 4.986812 4.602149 2.866142 3.868269 24 H 9.169010 5.753161 5.807042 3.879683 4.012162 25 H 7.145664 5.728727 4.613505 4.377283 4.241755 21 22 23 24 25 21 H 0.000000 22 H 2.979967 0.000000 23 H 2.929052 4.620049 0.000000 24 H 2.276764 3.626136 2.482272 0.000000 25 H 3.396787 5.829679 2.293338 4.110315 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.043936 0.035837 -0.075631 2 8 0 1.528728 -0.010305 -0.399400 3 8 0 3.697700 -0.787952 -1.213065 4 8 0 3.143273 -0.819842 1.219827 5 8 0 3.647190 1.377409 0.040642 6 6 0 0.515321 0.519016 0.408954 7 6 0 -0.848567 0.271732 -0.214493 8 6 0 -1.978408 0.975796 0.542759 9 8 0 -1.201794 -1.110497 -0.126204 10 6 0 -3.222302 0.140399 0.166180 11 8 0 -2.027380 2.347327 0.186110 12 6 0 -2.619597 -1.215878 -0.257644 13 8 0 -3.922693 0.780963 -0.894980 14 8 0 -3.094278 -2.249995 0.571477 15 1 0 3.436518 -1.694424 -1.333944 16 1 0 3.987462 -0.827975 1.651288 17 1 0 0.653023 1.601487 0.516659 18 1 0 0.544374 0.056910 1.404023 19 1 0 -0.842912 0.606187 -1.261974 20 1 0 -1.807519 0.864078 1.623554 21 1 0 -3.884937 0.008812 1.030963 22 1 0 -2.767969 2.747809 0.669741 23 1 0 -2.863965 -1.425516 -1.309905 24 1 0 -4.700127 0.229438 -1.083380 25 1 0 -2.657656 -3.067623 0.277646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592498 0.2729178 0.2441536 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1150.9783954846 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.31014168 A.U. after 12 cycles Convg = 0.4715D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051468211 RMS 0.007822858 Step number 3 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00336 0.00908 0.01334 0.01339 Eigenvalues --- 0.01371 0.02488 0.03076 0.03774 0.04292 Eigenvalues --- 0.05037 0.05154 0.05191 0.05257 0.05455 Eigenvalues --- 0.05526 0.05675 0.05731 0.05976 0.06094 Eigenvalues --- 0.06142 0.06464 0.07849 0.09162 0.10255 Eigenvalues --- 0.11631 0.13255 0.13931 0.14163 0.14469 Eigenvalues --- 0.14744 0.15284 0.15962 0.16000 0.16000 Eigenvalues --- 0.16008 0.16796 0.17275 0.19610 0.19804 Eigenvalues --- 0.21647 0.22088 0.22199 0.24750 0.26162 Eigenvalues --- 0.27558 0.27882 0.28159 0.34000 0.34165 Eigenvalues --- 0.34189 0.34208 0.34358 0.34396 0.38375 Eigenvalues --- 0.38759 0.41125 0.41481 0.41741 0.51331 Eigenvalues --- 0.51394 0.51434 0.53444 0.67931 0.77224 Eigenvalues --- 0.81937 0.93767 0.99985 1.021281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.554 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.86506 -0.86506 Cosine: 0.554 > 0.500 Length: 1.797 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.06010237 RMS(Int)= 0.00275215 Iteration 2 RMS(Cart)= 0.00344867 RMS(Int)= 0.00106757 Iteration 3 RMS(Cart)= 0.00001423 RMS(Int)= 0.00106753 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00106753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92926 0.03850 0.05516 0.02578 0.08093 3.01020 R2 2.92742 0.04566 0.06400 0.02442 0.08842 3.01584 R3 2.93989 0.05147 0.06842 0.03323 0.10164 3.04153 R4 2.78839 0.00183 0.01334 -0.01223 0.00112 2.78950 R5 2.64603 0.02139 0.04039 0.02416 0.06456 2.71058 R6 1.79725 0.01872 0.03064 0.00564 0.03628 1.83353 R7 1.79164 0.02126 0.03082 0.01263 0.04344 1.83508 R8 2.87215 -0.00358 -0.02643 0.00773 -0.01870 2.85345 R9 2.07208 0.00019 -0.00015 -0.00011 -0.00026 2.07182 R10 2.07401 -0.00024 -0.00005 -0.00325 -0.00330 2.07071 R11 2.89423 0.00025 -0.00842 0.01449 0.00609 2.90032 R12 2.70113 -0.00003 -0.00214 -0.00032 -0.00242 2.69871 R13 2.07793 0.00016 0.00192 -0.00162 0.00029 2.07823 R14 2.91960 0.00177 0.00825 0.00515 0.01351 2.93311 R15 2.67961 -0.00514 -0.00830 -0.01525 -0.02355 2.65606 R16 2.07853 0.00100 0.00378 0.00105 0.00483 2.08336 R17 2.69811 -0.00077 -0.00558 0.00161 -0.00410 2.69401 R18 2.91678 0.00111 -0.00036 0.01153 0.01112 2.92790 R19 2.69041 -0.00228 -0.00308 -0.00740 -0.01048 2.67993 R20 2.07375 0.00052 0.00258 -0.00063 0.00195 2.07571 R21 1.83484 -0.00150 -0.00597 0.00156 -0.00441 1.83043 R22 2.66053 -0.00551 -0.01439 -0.00939 -0.02378 2.63676 R23 2.07949 0.00136 0.00582 0.00044 0.00626 2.08574 R24 1.83613 -0.00130 -0.00556 0.00193 -0.00363 1.83250 R25 1.83750 -0.00138 -0.00518 0.00126 -0.00391 1.83359 A1 1.81659 -0.00675 -0.06941 0.02136 -0.05201 1.76459 A2 1.79258 -0.00654 -0.06884 0.02150 -0.05151 1.74107 A3 2.02991 0.00589 0.06171 -0.00712 0.05590 2.08581 A4 1.86709 0.00002 -0.03035 0.01747 -0.01884 1.84825 A5 1.94853 0.00265 0.03594 -0.01376 0.02293 1.97146 A6 1.99145 0.00311 0.05660 -0.03130 0.02584 2.01729 A7 2.18416 -0.00565 -0.02857 -0.02896 -0.05753 2.12664 A8 2.07633 -0.00560 -0.03669 -0.06199 -0.09868 1.97765 A9 2.02698 -0.00602 -0.06518 -0.01962 -0.08480 1.94218 A10 1.92960 -0.00356 -0.03512 0.00541 -0.02978 1.89982 A11 1.91666 0.00098 -0.00381 0.00571 0.00203 1.91869 A12 1.92313 0.00069 -0.00305 -0.01044 -0.01334 1.90979 A13 1.88978 0.00105 0.01079 0.00646 0.01675 1.90654 A14 1.90409 0.00099 0.02067 -0.00914 0.01093 1.91502 A15 1.89999 -0.00011 0.01238 0.00217 0.01392 1.91390 A16 1.96534 0.00168 0.00400 0.01545 0.01968 1.98502 A17 1.93238 -0.00153 -0.01681 0.00489 -0.01216 1.92022 A18 1.91416 -0.00015 0.00547 -0.01072 -0.00521 1.90894 A19 1.80462 0.00015 0.00657 0.00375 0.01024 1.81486 A20 1.91237 -0.00090 -0.01358 -0.00114 -0.01475 1.89761 A21 1.93290 0.00077 0.01441 -0.01167 0.00291 1.93581 A22 1.79759 -0.00029 -0.00524 0.00087 -0.00455 1.79305 A23 1.92385 -0.00126 -0.02297 -0.00017 -0.02288 1.90097 A24 1.90131 -0.00031 -0.01483 0.01609 0.00130 1.90262 A25 2.01960 0.00134 0.00381 0.00563 0.00881 2.02841 A26 1.88565 -0.00066 -0.00417 0.00123 -0.00322 1.88243 A27 1.92917 0.00101 0.03950 -0.02082 0.01850 1.94767 A28 1.88713 0.00067 0.00501 0.00365 0.00843 1.89556 A29 1.80049 -0.00035 0.00339 -0.00414 -0.00081 1.79968 A30 1.91184 -0.00151 -0.02598 0.00520 -0.02065 1.89119 A31 1.93790 0.00090 0.00855 0.00560 0.01422 1.95212 A32 1.96361 0.00096 0.00406 0.00701 0.01086 1.97447 A33 1.92496 -0.00107 -0.02539 0.00120 -0.02407 1.90089 A34 1.92225 0.00099 0.03283 -0.01374 0.01933 1.94158 A35 1.87550 0.00256 0.02276 -0.00046 0.02230 1.89780 A36 1.87300 -0.00000 -0.00269 0.00608 0.00312 1.87612 A37 1.91219 0.00157 0.00812 -0.00129 0.00678 1.91897 A38 1.89928 -0.00058 -0.00388 0.00267 -0.00147 1.89781 A39 1.93057 -0.00192 -0.01619 -0.00124 -0.01726 1.91330 A40 1.92118 -0.00063 -0.01548 0.00693 -0.00844 1.91274 A41 1.92659 0.00155 0.02980 -0.01256 0.01701 1.94360 A42 1.85746 0.00193 0.01351 0.00562 0.01913 1.87659 A43 1.86322 0.00176 0.01697 0.00211 0.01909 1.88231 D1 3.05667 -0.00163 -0.03799 0.02153 -0.01156 3.04511 D2 1.11209 0.00298 0.05677 -0.01242 0.03969 1.15178 D3 -1.07552 0.00033 -0.00335 0.01563 0.01205 -1.06347 D4 -1.02407 0.00548 0.06798 0.00140 0.06661 -0.95746 D5 0.86582 -0.00449 -0.05752 0.04024 -0.01480 0.85102 D6 3.05593 0.00119 0.01540 0.00403 0.01971 3.07564 D7 -3.01070 -0.00329 -0.04795 0.04667 0.00157 -3.00913 D8 1.36577 0.00677 0.07655 0.00846 0.08260 1.44837 D9 -0.79822 0.00127 0.01608 0.03408 0.04973 -0.74849 D10 -3.12666 0.00011 -0.00347 0.00703 0.00342 -3.12324 D11 1.07230 0.00040 0.00822 -0.00797 -0.00001 1.07229 D12 -1.02048 -0.00052 -0.00277 -0.00771 -0.01009 -1.03057 D13 -3.02147 -0.00009 0.07113 -0.12006 -0.04904 -3.07051 D14 1.25106 -0.00034 0.07117 -0.13733 -0.06607 1.18499 D15 -0.88712 -0.00019 0.06040 -0.11863 -0.05830 -0.94542 D16 -0.92111 -0.00036 0.05185 -0.10574 -0.05421 -0.97532 D17 -2.93176 -0.00061 0.05190 -0.12301 -0.07124 -3.00300 D18 1.21325 -0.00046 0.04113 -0.10431 -0.06348 1.14977 D19 1.14422 0.00067 0.08341 -0.10459 -0.02098 1.12325 D20 -0.86643 0.00042 0.08346 -0.12186 -0.03800 -0.90443 D21 -3.00461 0.00057 0.07268 -0.10315 -0.03024 -3.03485 D22 -2.72890 0.00110 0.02039 -0.01056 0.00975 -2.71915 D23 1.38959 0.00035 0.03163 -0.01768 0.01377 1.40336 D24 -0.72997 0.00009 0.00675 -0.00215 0.00445 -0.72552 D25 -0.64248 0.00022 0.00636 0.00547 0.01183 -0.63064 D26 -2.80717 -0.00053 0.01760 -0.00166 0.01586 -2.79131 D27 1.35646 -0.00079 -0.00728 0.01388 0.00653 1.36299 D28 1.41892 0.00078 0.02037 -0.00657 0.01375 1.43267 D29 -0.74578 0.00003 0.03161 -0.01370 0.01777 -0.72801 D30 -2.86534 -0.00023 0.00673 0.00184 0.00845 -2.85689 D31 2.77802 0.00122 -0.00817 0.00457 -0.00376 2.77427 D32 0.66909 -0.00008 -0.00833 -0.01833 -0.02680 0.64229 D33 -1.37794 0.00052 -0.00269 -0.01365 -0.01658 -1.39453 D34 0.38607 0.00008 0.00143 0.00557 0.00695 0.39303 D35 -1.70846 -0.00013 0.00735 -0.00279 0.00449 -1.70397 D36 2.44785 -0.00095 -0.02231 0.00730 -0.01506 2.43280 D37 2.48624 -0.00095 -0.02869 0.00906 -0.01972 2.46652 D38 0.39170 -0.00116 -0.02278 0.00069 -0.02217 0.36953 D39 -1.73517 -0.00197 -0.05243 0.01078 -0.04173 -1.77690 D40 -1.62417 0.00083 0.02249 -0.01348 0.00890 -1.61527 D41 2.56448 0.00062 0.02841 -0.02184 0.00644 2.57092 D42 0.43761 -0.00020 -0.00125 -0.01175 -0.01311 0.42450 D43 3.11714 -0.00088 -0.04539 -0.07485 -0.12001 2.99713 D44 1.08692 -0.00047 -0.02431 -0.07950 -0.10343 0.98349 D45 -1.06314 -0.00143 -0.05259 -0.06836 -0.12157 -1.18471 D46 -0.41895 0.00038 0.01352 0.02172 0.03526 -0.38369 D47 -2.51580 0.00181 0.02997 0.02034 0.05036 -2.46544 D48 1.65949 -0.00069 -0.00870 0.03485 0.02618 1.68567 D49 -0.00433 -0.00037 -0.00888 -0.01765 -0.02650 -0.03082 D50 2.08079 0.00043 -0.01004 -0.01623 -0.02624 2.05455 D51 -2.06863 0.00068 0.00615 -0.02821 -0.02191 -2.09054 D52 2.05428 -0.00190 -0.03572 -0.01054 -0.04626 2.00802 D53 -2.14379 -0.00110 -0.03688 -0.00911 -0.04600 -2.18979 D54 -0.01002 -0.00085 -0.02069 -0.02110 -0.04167 -0.05170 D55 -2.07514 -0.00073 -0.00877 -0.02247 -0.03141 -2.10654 D56 0.00998 0.00008 -0.00993 -0.02104 -0.03115 -0.02117 D57 2.14375 0.00032 0.00626 -0.03302 -0.02682 2.11693 D58 -3.12407 -0.00031 0.00170 0.01493 0.01671 -3.10736 D59 1.16744 0.00049 0.01122 0.01279 0.02423 1.19167 D60 -0.98784 0.00046 0.01719 0.01638 0.03327 -0.95458 D61 -1.04542 -0.00013 0.00809 0.02747 0.03518 -1.01024 D62 -3.10676 0.00007 0.01613 0.02156 0.03764 -3.06911 D63 1.04583 0.00111 0.02606 0.02213 0.04860 1.09443 Item Value Threshold Converged? Maximum Force 0.051468 0.002500 NO RMS Force 0.007823 0.001667 NO Maximum Displacement 0.210794 0.010000 NO RMS Displacement 0.060434 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.592929 0.000000 3 O 1.595915 2.462420 0.000000 4 O 1.609509 2.448847 2.558242 0.000000 5 O 1.476142 2.651937 2.561949 2.611771 0.000000 6 C 2.646908 1.434379 3.846551 3.050522 3.328829 7 C 3.920789 2.395242 4.795893 4.340130 4.697803 8 C 5.186269 3.786229 6.240231 5.437154 5.760320 9 O 4.366344 2.887141 4.968571 4.454477 5.460264 10 C 6.287269 4.773927 7.114421 6.452913 7.059242 11 O 5.622701 4.330284 6.733987 6.142156 5.875613 12 C 5.778174 4.264135 6.344193 5.845768 6.815567 13 O 7.056915 5.497599 7.776400 7.476271 7.720295 14 O 6.518595 5.142449 7.071669 6.258521 7.654448 15 H 2.171143 2.619650 0.970261 2.689147 3.404360 16 H 2.160537 3.328775 2.931019 0.971081 2.753629 17 H 2.928330 2.081274 4.278135 3.554137 3.094246 18 H 2.902814 2.074489 4.198657 2.693436 3.657615 19 H 4.136676 2.595716 4.796614 4.898094 4.809478 20 H 5.247589 4.034836 6.453929 5.206894 5.799467 21 H 7.032661 5.591970 7.938809 6.997884 7.803925 22 H 6.539299 5.266601 7.686088 6.969911 6.754816 23 H 6.197635 4.649794 6.539544 6.449032 7.256172 24 H 7.820174 6.240954 8.445702 8.175124 8.571024 25 H 6.412105 5.123151 6.782511 6.079554 7.666707 6 7 8 9 10 6 C 0.000000 7 C 1.509981 0.000000 8 C 2.549719 1.534782 0.000000 9 O 2.407494 1.428098 2.335450 0.000000 10 C 3.767455 2.411403 1.552134 2.400181 0.000000 11 O 3.133141 2.393698 1.405527 3.550265 2.512427 12 C 3.629858 2.317559 2.429190 1.425608 1.549379 13 O 4.612101 3.170144 2.409725 3.387821 1.418159 14 O 4.509610 3.446501 3.387934 2.310104 2.408235 15 H 3.990924 4.749185 6.232512 4.640678 6.925866 16 H 3.918976 5.271359 6.309492 5.416444 7.374248 17 H 1.096360 2.138435 2.758381 3.345651 4.202326 18 H 1.095774 2.144177 2.832141 2.600771 3.976501 19 H 2.142724 1.099750 2.156091 2.090496 2.813428 20 H 2.664503 2.161807 1.102467 2.724712 2.161920 21 H 4.484771 3.299121 2.210106 3.133412 1.098416 22 H 4.012626 3.238535 1.946365 4.230779 2.671386 23 H 4.258328 2.871857 3.176170 2.064326 2.183034 24 H 5.425267 3.945958 3.253229 3.877439 1.944107 25 H 4.738059 3.816265 4.087663 2.466017 3.251025 11 12 13 14 15 11 O 0.000000 12 C 3.634752 0.000000 13 O 2.664473 2.477483 0.000000 14 O 4.703092 1.395311 3.471031 0.000000 15 H 6.896501 5.974738 7.636350 6.587582 0.000000 16 H 6.953637 6.798173 8.410398 7.159214 3.168609 17 H 2.841678 4.403867 4.872869 5.363288 4.635267 18 H 3.648062 3.788651 5.064665 4.351805 4.253448 19 H 2.505423 2.751754 3.078436 4.071271 4.805650 20 H 2.081217 2.923049 3.278834 3.490841 6.448812 21 H 3.133936 2.170334 2.084841 2.390047 7.721343 22 H 0.968623 4.054423 2.667757 4.979703 7.834573 23 H 4.145359 1.103727 2.491327 2.070496 6.125636 24 H 3.617149 2.699321 0.969717 3.432832 8.220783 25 H 5.424978 1.928285 4.241861 0.970293 6.188736 16 17 18 19 20 16 H 0.000000 17 H 4.275963 0.000000 18 H 3.516443 1.791936 0.000000 19 H 5.818299 2.503970 3.050680 0.000000 20 H 6.009827 2.869672 2.517636 3.050250 0.000000 21 H 7.881129 4.904272 4.463958 3.858133 2.340067 22 H 7.761972 3.705112 4.389789 3.395579 2.385075 23 H 7.416584 5.007569 4.607780 2.901550 3.878540 24 H 9.122846 5.776303 5.815510 3.864804 4.015230 25 H 6.962719 5.702265 4.555727 4.398337 4.194745 21 22 23 24 25 21 H 0.000000 22 H 3.011858 0.000000 23 H 2.908837 4.579115 0.000000 24 H 2.291944 3.526009 2.505579 0.000000 25 H 3.351801 5.803474 2.329546 4.180950 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.053205 -0.067897 -0.073055 2 8 0 -1.504838 0.002504 -0.440513 3 8 0 -3.684658 0.833445 -1.228822 4 8 0 -3.060822 0.845480 1.252164 5 8 0 -3.710885 -1.383160 0.055529 6 6 0 -0.499734 -0.577462 0.402606 7 6 0 0.857240 -0.318935 -0.207170 8 6 0 2.013422 -0.979401 0.556103 9 8 0 1.159975 1.075652 -0.152919 10 6 0 3.229491 -0.097804 0.164845 11 8 0 2.085617 -2.334586 0.190362 12 6 0 2.572079 1.239125 -0.260604 13 8 0 3.923780 -0.738543 -0.892791 14 8 0 2.998933 2.261880 0.587135 15 1 0 -3.295369 1.720728 -1.279721 16 1 0 -3.926127 0.820799 1.692206 17 1 0 -0.658930 -1.659128 0.484214 18 1 0 -0.551045 -0.121204 1.397551 19 1 0 0.866079 -0.682482 -1.245056 20 1 0 1.843670 -0.859858 1.638844 21 1 0 3.892088 0.087862 1.021005 22 1 0 2.891046 -2.716622 0.569259 23 1 0 2.824515 1.457367 -1.312678 24 1 0 4.697396 -0.194178 -1.106186 25 1 0 2.522954 3.070649 0.340550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2445316 0.2740888 0.2452026 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1146.6266489391 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.32217337 A.U. after 15 cycles Convg = 0.5039D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012585167 RMS 0.001685219 Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 4.25D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00234 0.00337 0.00888 0.01281 0.01339 Eigenvalues --- 0.01370 0.02488 0.03059 0.03814 0.04259 Eigenvalues --- 0.05036 0.05156 0.05235 0.05330 0.05388 Eigenvalues --- 0.05523 0.05681 0.05749 0.05862 0.06107 Eigenvalues --- 0.06169 0.06557 0.07896 0.09071 0.10150 Eigenvalues --- 0.11528 0.13203 0.13809 0.13967 0.14125 Eigenvalues --- 0.14446 0.15437 0.16000 0.16002 0.16007 Eigenvalues --- 0.16025 0.16809 0.17979 0.19677 0.19773 Eigenvalues --- 0.21290 0.21970 0.22193 0.24322 0.26168 Eigenvalues --- 0.27611 0.27921 0.28186 0.34000 0.34164 Eigenvalues --- 0.34188 0.34207 0.34360 0.34404 0.38384 Eigenvalues --- 0.38849 0.41305 0.41526 0.41821 0.50346 Eigenvalues --- 0.51343 0.51406 0.51493 0.64767 0.77201 Eigenvalues --- 0.82157 0.93635 0.99983 1.024611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.931 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.20314 -0.20314 Cosine: 0.931 > 0.500 Length: 1.073 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.06858328 RMS(Int)= 0.00177433 Iteration 2 RMS(Cart)= 0.00259867 RMS(Int)= 0.00006831 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00006829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006829 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01020 0.00676 0.01644 0.00488 0.02132 3.03152 R2 3.01584 0.00974 0.01796 0.00760 0.02556 3.04141 R3 3.04153 0.01259 0.02065 0.01038 0.03103 3.07256 R4 2.78950 -0.00344 0.00023 -0.00369 -0.00346 2.78604 R5 2.71058 0.00361 0.01311 0.00350 0.01661 2.72719 R6 1.83353 0.00079 0.00737 -0.00093 0.00644 1.83997 R7 1.83508 0.00041 0.00882 -0.00205 0.00678 1.84186 R8 2.85345 0.00110 -0.00380 0.00585 0.00205 2.85551 R9 2.07182 -0.00061 -0.00005 -0.00223 -0.00228 2.06954 R10 2.07071 -0.00003 -0.00067 0.00002 -0.00065 2.07007 R11 2.90032 -0.00001 0.00124 -0.00072 0.00054 2.90085 R12 2.69871 -0.00053 -0.00049 -0.00080 -0.00127 2.69745 R13 2.07823 0.00011 0.00006 0.00039 0.00045 2.07868 R14 2.93311 -0.00039 0.00274 -0.00320 -0.00044 2.93267 R15 2.65606 0.00121 -0.00478 0.00512 0.00033 2.65639 R16 2.08336 -0.00004 0.00098 -0.00046 0.00052 2.08388 R17 2.69401 -0.00038 -0.00083 -0.00057 -0.00143 2.69258 R18 2.92790 0.00029 0.00226 0.00012 0.00235 2.93025 R19 2.67993 -0.00027 -0.00213 -0.00003 -0.00216 2.67777 R20 2.07571 -0.00020 0.00040 -0.00085 -0.00045 2.07525 R21 1.83043 0.00065 -0.00090 0.00173 0.00083 1.83127 R22 2.63676 0.00175 -0.00483 0.00654 0.00171 2.63846 R23 2.08574 -0.00018 0.00127 -0.00103 0.00024 2.08598 R24 1.83250 0.00033 -0.00074 0.00095 0.00021 1.83271 R25 1.83359 0.00049 -0.00080 0.00135 0.00055 1.83414 A1 1.76459 -0.00024 -0.01057 0.00432 -0.00645 1.75813 A2 1.74107 0.00179 -0.01046 0.01504 0.00436 1.74544 A3 2.08581 -0.00070 0.01136 -0.00771 0.00372 2.08953 A4 1.84825 0.00046 -0.00383 0.00348 -0.00067 1.84758 A5 1.97146 0.00036 0.00466 -0.00105 0.00367 1.97513 A6 2.01729 -0.00135 0.00525 -0.01040 -0.00511 2.01219 A7 2.12664 -0.00353 -0.01169 -0.01446 -0.02615 2.10049 A8 1.97765 -0.00168 -0.02005 -0.00853 -0.02858 1.94907 A9 1.94218 -0.00021 -0.01723 0.00210 -0.01513 1.92705 A10 1.89982 -0.00058 -0.00605 -0.00228 -0.00835 1.89148 A11 1.91869 -0.00043 0.00041 -0.01125 -0.01083 1.90785 A12 1.90979 0.00021 -0.00271 0.00445 0.00176 1.91155 A13 1.90654 0.00021 0.00340 -0.00125 0.00204 1.90858 A14 1.91502 0.00069 0.00222 0.00915 0.01128 1.92630 A15 1.91390 -0.00010 0.00283 0.00118 0.00390 1.91780 A16 1.98502 -0.00049 0.00400 -0.00565 -0.00159 1.98343 A17 1.92022 -0.00009 -0.00247 0.00005 -0.00245 1.91777 A18 1.90894 0.00052 -0.00106 0.00547 0.00440 1.91334 A19 1.81486 0.00039 0.00208 0.00162 0.00366 1.81853 A20 1.89761 -0.00031 -0.00300 -0.00472 -0.00772 1.88989 A21 1.93581 -0.00003 0.00059 0.00304 0.00366 1.93947 A22 1.79305 -0.00046 -0.00092 -0.00372 -0.00472 1.78833 A23 1.90097 0.00052 -0.00465 0.00688 0.00228 1.90325 A24 1.90262 -0.00000 0.00026 -0.00006 0.00021 1.90282 A25 2.02841 -0.00013 0.00179 -0.00287 -0.00111 2.02730 A26 1.88243 0.00009 -0.00065 -0.00036 -0.00100 1.88143 A27 1.94767 -0.00003 0.00376 -0.00001 0.00372 1.95139 A28 1.89556 0.00007 0.00171 0.00237 0.00393 1.89949 A29 1.79968 0.00034 -0.00016 0.00235 0.00209 1.80177 A30 1.89119 -0.00004 -0.00419 0.00291 -0.00124 1.88995 A31 1.95212 -0.00030 0.00289 -0.00597 -0.00306 1.94905 A32 1.97447 0.00004 0.00221 0.00113 0.00334 1.97781 A33 1.90089 -0.00011 -0.00489 0.00170 -0.00315 1.89774 A34 1.94158 0.00007 0.00393 -0.00199 0.00193 1.94351 A35 1.89780 0.00012 0.00453 -0.00092 0.00361 1.90141 A36 1.87612 -0.00030 0.00063 -0.00191 -0.00142 1.87470 A37 1.91897 0.00016 0.00138 0.00014 0.00156 1.92052 A38 1.89781 -0.00005 -0.00030 -0.00197 -0.00225 1.89557 A39 1.91330 0.00002 -0.00351 0.00167 -0.00179 1.91151 A40 1.91274 0.00015 -0.00171 0.00216 0.00048 1.91322 A41 1.94360 0.00001 0.00345 -0.00016 0.00325 1.94685 A42 1.87659 -0.00011 0.00389 -0.00230 0.00159 1.87818 A43 1.88231 -0.00034 0.00388 -0.00373 0.00015 1.88246 D1 3.04511 0.00078 -0.00235 0.01194 0.00987 3.05498 D2 1.15178 -0.00012 0.00806 0.00324 0.01104 1.16282 D3 -1.06347 0.00061 0.00245 0.00927 0.01170 -1.05177 D4 -0.95746 -0.00018 0.01353 0.00590 0.01929 -0.93816 D5 0.85102 0.00178 -0.00301 0.02448 0.02161 0.87262 D6 3.07564 0.00064 0.00400 0.01304 0.01705 3.09269 D7 -3.00913 0.00164 0.00032 0.03089 0.03136 -2.97777 D8 1.44837 0.00117 0.01678 0.02030 0.03695 1.48532 D9 -0.74849 0.00128 0.01010 0.02615 0.03624 -0.71225 D10 -3.12324 -0.00038 0.00070 -0.01011 -0.00940 -3.13264 D11 1.07229 -0.00003 -0.00000 -0.00045 -0.00052 1.07177 D12 -1.03057 0.00023 -0.00205 0.00231 0.00031 -1.03026 D13 -3.07051 0.00068 -0.00996 0.10134 0.09136 -2.97915 D14 1.18499 0.00056 -0.01342 0.10278 0.08938 1.27437 D15 -0.94542 0.00032 -0.01184 0.09540 0.08354 -0.86188 D16 -0.97532 -0.00006 -0.01101 0.08555 0.07448 -0.90084 D17 -3.00300 -0.00018 -0.01447 0.08699 0.07250 -2.93050 D18 1.14977 -0.00042 -0.01290 0.07961 0.06666 1.21644 D19 1.12325 0.00036 -0.00426 0.09183 0.08760 1.21084 D20 -0.90443 0.00024 -0.00772 0.09327 0.08562 -0.81881 D21 -3.03485 0.00000 -0.00614 0.08590 0.07978 -2.95506 D22 -2.71915 0.00012 0.00198 -0.00232 -0.00035 -2.71951 D23 1.40336 0.00028 0.00280 -0.00032 0.00246 1.40582 D24 -0.72552 -0.00001 0.00090 -0.00453 -0.00366 -0.72917 D25 -0.63064 -0.00000 0.00240 -0.00424 -0.00182 -0.63246 D26 -2.79131 0.00015 0.00322 -0.00224 0.00100 -2.79032 D27 1.36299 -0.00013 0.00133 -0.00645 -0.00512 1.35787 D28 1.43267 0.00002 0.00279 -0.00208 0.00069 1.43336 D29 -0.72801 0.00017 0.00361 -0.00008 0.00351 -0.72450 D30 -2.85689 -0.00011 0.00172 -0.00429 -0.00261 -2.85950 D31 2.77427 -0.00037 -0.00076 -0.01258 -0.01340 2.76087 D32 0.64229 0.00003 -0.00544 -0.00687 -0.01238 0.62991 D33 -1.39453 0.00020 -0.00337 -0.00368 -0.00710 -1.40162 D34 0.39303 0.00003 0.00141 0.01353 0.01493 0.40795 D35 -1.70397 -0.00018 0.00091 0.00967 0.01058 -1.69339 D36 2.43280 -0.00005 -0.00306 0.01408 0.01100 2.44380 D37 2.46652 0.00028 -0.00401 0.01795 0.01393 2.48045 D38 0.36953 0.00007 -0.00450 0.01409 0.00958 0.37911 D39 -1.77690 0.00020 -0.00848 0.01850 0.01000 -1.76689 D40 -1.61527 0.00021 0.00181 0.01546 0.01726 -1.59801 D41 2.57092 -0.00000 0.00131 0.01160 0.01291 2.58383 D42 0.42450 0.00013 -0.00266 0.01601 0.01333 0.43783 D43 2.99713 -0.00113 -0.02438 -0.07453 -0.09894 2.89820 D44 0.98349 -0.00082 -0.02101 -0.07291 -0.09387 0.88962 D45 -1.18471 -0.00080 -0.02470 -0.07008 -0.09480 -1.27951 D46 -0.38369 0.00021 0.00716 0.01695 0.02411 -0.35958 D47 -2.46544 0.00027 0.01023 0.01599 0.02623 -2.43921 D48 1.68567 0.00019 0.00532 0.01738 0.02268 1.70834 D49 -0.03082 -0.00022 -0.00538 -0.01892 -0.02430 -0.05513 D50 2.05455 -0.00019 -0.00533 -0.01893 -0.02427 2.03027 D51 -2.09054 -0.00007 -0.00445 -0.01665 -0.02107 -2.11162 D52 2.00802 -0.00004 -0.00940 -0.01352 -0.02293 1.98509 D53 -2.18979 -0.00001 -0.00934 -0.01354 -0.02290 -2.21269 D54 -0.05170 0.00011 -0.00847 -0.01125 -0.01970 -0.07140 D55 -2.10654 -0.00001 -0.00638 -0.01404 -0.02043 -2.12697 D56 -0.02117 0.00003 -0.00633 -0.01405 -0.02040 -0.04157 D57 2.11693 0.00015 -0.00545 -0.01177 -0.01720 2.09972 D58 -3.10736 0.00039 0.00339 0.01343 0.01678 -3.09059 D59 1.19167 -0.00003 0.00492 0.00816 0.01316 1.20483 D60 -0.95458 0.00003 0.00676 0.00661 0.01335 -0.94123 D61 -1.01024 0.00013 0.00715 0.01733 0.02439 -0.98585 D62 -3.06911 0.00039 0.00765 0.01857 0.02627 -3.04284 D63 1.09443 0.00018 0.00987 0.01483 0.02474 1.11917 Item Value Threshold Converged? Maximum Force 0.012585 0.002500 NO RMS Force 0.001685 0.001667 NO Maximum Displacement 0.295297 0.010000 NO RMS Displacement 0.068992 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604210 0.000000 3 O 1.609444 2.474979 0.000000 4 O 1.625929 2.474581 2.581495 0.000000 5 O 1.474311 2.663128 2.575044 2.620177 0.000000 6 C 2.644951 1.443169 3.861198 3.061937 3.316414 7 C 3.923817 2.396006 4.817081 4.355665 4.689007 8 C 5.180352 3.784043 6.253956 5.478948 5.715492 9 O 4.415763 2.934775 5.067216 4.484419 5.488526 10 C 6.298391 4.782129 7.156430 6.495901 7.033847 11 O 5.579111 4.293345 6.685346 6.166922 5.798422 12 C 5.821870 4.302095 6.439681 5.880179 6.832953 13 O 7.034108 5.469028 7.763272 7.489309 7.676012 14 O 6.580195 5.198649 7.214309 6.306443 7.670501 15 H 2.166989 2.599895 0.973672 2.696247 3.406386 16 H 2.167724 3.349030 2.962605 0.974669 2.739637 17 H 2.908293 2.080258 4.271473 3.557113 3.061425 18 H 2.893934 2.083116 4.209866 2.693561 3.633722 19 H 4.116000 2.560460 4.771575 4.886991 4.802825 20 H 5.259420 4.055325 6.497126 5.276978 5.753160 21 H 7.059236 5.616748 8.007255 7.067194 7.777426 22 H 6.520616 5.244408 7.650376 7.037518 6.701594 23 H 6.242451 4.683373 6.627336 6.466928 7.294595 24 H 7.815866 6.229217 8.460167 8.199269 8.542760 25 H 6.476035 5.180636 6.945119 6.101379 7.690485 6 7 8 9 10 6 C 0.000000 7 C 1.511068 0.000000 8 C 2.549543 1.535066 0.000000 9 O 2.405790 1.427428 2.338494 0.000000 10 C 3.764273 2.406888 1.551902 2.399363 0.000000 11 O 3.136326 2.396019 1.405702 3.553470 2.511506 12 C 3.627958 2.319669 2.431992 1.424851 1.550621 13 O 4.601923 3.157347 2.407552 3.377455 1.417015 14 O 4.494502 3.440899 3.377233 2.311475 2.408477 15 H 3.980026 4.745214 6.237537 4.721337 6.959392 16 H 3.915572 5.277674 6.334576 5.444945 7.407520 17 H 1.095152 2.139977 2.727394 3.338980 4.177093 18 H 1.095432 2.153035 2.881756 2.574276 4.003489 19 H 2.147066 1.099989 2.150775 2.092659 2.803567 20 H 2.665165 2.162413 1.102744 2.725809 2.161167 21 H 4.484325 3.297100 2.207525 3.138535 1.098176 22 H 4.037368 3.234373 1.949233 4.220879 2.636965 23 H 4.266697 2.883625 3.187990 2.062147 2.184578 24 H 5.420908 3.940228 3.251904 3.876124 1.944250 25 H 4.709401 3.804199 4.071651 2.457850 3.251074 11 12 13 14 15 11 O 0.000000 12 C 3.641464 0.000000 13 O 2.663148 2.480323 0.000000 14 O 4.696156 1.396214 3.481701 0.000000 15 H 6.838474 6.057705 7.606809 6.735322 0.000000 16 H 6.958052 6.830527 8.415016 7.205805 3.201876 17 H 2.826444 4.391803 4.857423 5.322779 4.607399 18 H 3.712262 3.775845 5.086487 4.317699 4.242963 19 H 2.499694 2.760661 3.055418 4.077171 4.742877 20 H 2.084157 2.915885 3.279548 3.462791 6.492917 21 H 3.126791 2.168909 2.085003 2.386373 7.791554 22 H 0.969064 4.029362 2.601557 4.951868 7.789292 23 H 4.165727 1.103856 2.497333 2.073631 6.187933 24 H 3.612921 2.709682 0.969827 3.456722 8.220728 25 H 5.415605 1.929389 4.257102 0.970585 6.358947 16 17 18 19 20 16 H 0.000000 17 H 4.254864 0.000000 18 H 3.502337 1.793124 0.000000 19 H 5.802214 2.536002 3.055313 0.000000 20 H 6.059232 2.816348 2.583677 3.047158 0.000000 21 H 7.939538 4.866434 4.502681 3.849280 2.338352 22 H 7.813820 3.715339 4.495029 3.362005 2.426099 23 H 7.437415 5.023308 4.593084 2.925415 3.878702 24 H 9.140994 5.764015 5.836220 3.851458 4.014343 25 H 6.987865 5.655637 4.482830 4.406203 4.155920 21 22 23 24 25 21 H 0.000000 22 H 2.983792 0.000000 23 H 2.902566 4.549013 0.000000 24 H 2.289274 3.452255 2.515825 0.000000 25 H 3.347861 5.774539 2.342322 4.214718 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.059289 0.074063 0.065633 2 8 0 -1.506360 0.002315 0.461554 3 8 0 -3.721994 -0.702822 1.309650 4 8 0 -3.082858 -0.974652 -1.176659 5 8 0 -3.685744 1.381565 -0.201928 6 6 0 -0.498904 0.496610 -0.445884 7 6 0 0.856898 0.286246 0.187261 8 6 0 2.003048 0.970837 -0.570436 9 8 0 1.196572 -1.099865 0.157811 10 6 0 3.235300 0.128140 -0.146387 11 8 0 2.034139 2.332469 -0.222599 12 6 0 2.611185 -1.229235 0.268873 13 8 0 3.885162 0.796614 0.920738 14 8 0 3.068290 -2.233959 -0.586111 15 1 0 -3.321891 -1.580920 1.439647 16 1 0 -3.942134 -0.939062 -1.635305 17 1 0 -0.658064 1.566750 -0.615670 18 1 0 -0.564301 -0.045065 -1.395770 19 1 0 0.846876 0.670116 1.218046 20 1 0 1.853660 0.828060 -1.653645 21 1 0 3.919893 -0.041270 -0.988184 22 1 0 2.874488 2.713654 -0.518565 23 1 0 2.863454 -1.446675 1.321288 24 1 0 4.678532 0.286641 1.146697 25 1 0 2.596006 -3.052074 -0.363240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405286 0.2724432 0.2444790 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1144.2394814825 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.32324671 A.U. after 15 cycles Convg = 0.5922D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002634243 RMS 0.000554361 Step number 5 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 3.29D-01 DXMaxT set to 9.86D-01 Eigenvalues --- 0.00269 0.00332 0.00786 0.00973 0.01339 Eigenvalues --- 0.01371 0.02488 0.03056 0.03817 0.04279 Eigenvalues --- 0.04543 0.05047 0.05221 0.05279 0.05497 Eigenvalues --- 0.05523 0.05678 0.05754 0.05870 0.06099 Eigenvalues --- 0.06161 0.06582 0.07926 0.09088 0.10122 Eigenvalues --- 0.11575 0.13253 0.13779 0.14036 0.14364 Eigenvalues --- 0.15128 0.15477 0.16000 0.16003 0.16025 Eigenvalues --- 0.16188 0.16782 0.17970 0.19732 0.19788 Eigenvalues --- 0.21365 0.22027 0.22376 0.23625 0.26192 Eigenvalues --- 0.27645 0.27921 0.28134 0.34006 0.34161 Eigenvalues --- 0.34180 0.34233 0.34361 0.34408 0.38390 Eigenvalues --- 0.38892 0.41489 0.41531 0.41823 0.50991 Eigenvalues --- 0.51369 0.51407 0.51487 0.67989 0.77189 Eigenvalues --- 0.82406 0.93330 0.99980 1.022541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.504 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05193 0.04883 -0.10076 Cosine: 0.926 > 0.840 Length: 0.843 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02502174 RMS(Int)= 0.00073337 Iteration 2 RMS(Cart)= 0.00088601 RMS(Int)= 0.00004305 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00004303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03152 -0.00073 0.00926 0.00072 0.00998 3.04149 R2 3.04141 0.00109 0.01024 0.00348 0.01372 3.05513 R3 3.07256 0.00184 0.01185 0.00492 0.01677 3.08933 R4 2.78604 -0.00148 -0.00007 -0.00212 -0.00219 2.78386 R5 2.72719 0.00113 0.00737 0.00300 0.01037 2.73756 R6 1.83997 -0.00169 0.00399 -0.00209 0.00190 1.84187 R7 1.84186 -0.00263 0.00473 -0.00375 0.00098 1.84283 R8 2.85551 0.00029 -0.00178 0.00229 0.00051 2.85602 R9 2.06954 0.00009 -0.00014 -0.00036 -0.00050 2.06903 R10 2.07007 -0.00039 -0.00037 -0.00105 -0.00142 2.06865 R11 2.90085 0.00034 0.00064 0.00052 0.00119 2.90204 R12 2.69745 -0.00007 -0.00031 -0.00007 -0.00036 2.69709 R13 2.07868 -0.00030 0.00005 -0.00072 -0.00067 2.07801 R14 2.93267 -0.00056 0.00134 -0.00358 -0.00224 2.93043 R15 2.65639 0.00038 -0.00236 0.00254 0.00019 2.65658 R16 2.08388 -0.00013 0.00051 -0.00049 0.00002 2.08391 R17 2.69258 0.00003 -0.00049 0.00028 -0.00024 2.69234 R18 2.93025 -0.00032 0.00124 -0.00146 -0.00025 2.93000 R19 2.67777 0.00043 -0.00117 0.00113 -0.00004 2.67773 R20 2.07525 -0.00001 0.00017 -0.00022 -0.00005 2.07520 R21 1.83127 0.00018 -0.00040 0.00075 0.00035 1.83161 R22 2.63846 0.00103 -0.00231 0.00433 0.00203 2.64049 R23 2.08598 -0.00030 0.00064 -0.00111 -0.00047 2.08552 R24 1.83271 0.00016 -0.00035 0.00048 0.00012 1.83283 R25 1.83414 0.00026 -0.00037 0.00080 0.00044 1.83458 A1 1.75813 0.00045 -0.00558 0.00328 -0.00240 1.75574 A2 1.74544 0.00048 -0.00496 0.00517 0.00009 1.74552 A3 2.08953 -0.00067 0.00583 -0.00533 0.00053 2.09007 A4 1.84758 0.00011 -0.00193 0.00164 -0.00046 1.84712 A5 1.97513 0.00042 0.00250 0.00274 0.00527 1.98040 A6 2.01219 -0.00064 0.00234 -0.00586 -0.00350 2.00868 A7 2.10049 -0.00157 -0.00715 -0.00996 -0.01711 2.08338 A8 1.94907 0.00054 -0.01143 0.00197 -0.00946 1.93962 A9 1.92705 -0.00018 -0.00933 -0.00059 -0.00992 1.91713 A10 1.89148 0.00087 -0.00343 0.00286 -0.00057 1.89090 A11 1.90785 -0.00020 -0.00036 -0.00144 -0.00178 1.90608 A12 1.91155 -0.00027 -0.00125 -0.00171 -0.00295 1.90860 A13 1.90858 0.00007 0.00179 0.00195 0.00370 1.91227 A14 1.92630 -0.00071 0.00169 -0.00312 -0.00149 1.92481 A15 1.91780 0.00024 0.00160 0.00148 0.00302 1.92082 A16 1.98343 -0.00006 0.00190 -0.00190 0.00005 1.98348 A17 1.91777 0.00060 -0.00135 0.00361 0.00224 1.92001 A18 1.91334 -0.00038 -0.00030 -0.00193 -0.00223 1.91111 A19 1.81853 -0.00040 0.00122 -0.00088 0.00029 1.81882 A20 1.88989 0.00039 -0.00189 0.00190 -0.00000 1.88989 A21 1.93947 -0.00014 0.00048 -0.00075 -0.00025 1.93922 A22 1.78833 0.00029 -0.00070 0.00011 -0.00066 1.78766 A23 1.90325 0.00010 -0.00219 0.00369 0.00155 1.90480 A24 1.90282 0.00004 0.00014 0.00195 0.00210 1.90492 A25 2.02730 -0.00027 0.00083 -0.00244 -0.00163 2.02567 A26 1.88143 -0.00000 -0.00038 -0.00026 -0.00062 1.88082 A27 1.95139 -0.00011 0.00206 -0.00252 -0.00049 1.95091 A28 1.89949 0.00016 0.00105 0.00311 0.00401 1.90351 A29 1.80177 0.00000 0.00003 -0.00033 -0.00040 1.80136 A30 1.88995 0.00007 -0.00214 0.00024 -0.00187 1.88808 A31 1.94905 -0.00006 0.00127 -0.00124 0.00006 1.94912 A32 1.97781 -0.00009 0.00127 -0.00053 0.00075 1.97856 A33 1.89774 0.00017 -0.00259 0.00319 0.00064 1.89839 A34 1.94351 -0.00008 0.00205 -0.00132 0.00071 1.94423 A35 1.90141 -0.00078 0.00243 -0.00485 -0.00242 1.89900 A36 1.87470 0.00000 0.00024 0.00018 0.00028 1.87498 A37 1.92052 -0.00007 0.00076 -0.00156 -0.00076 1.91976 A38 1.89557 0.00008 -0.00026 0.00158 0.00135 1.89691 A39 1.91151 -0.00011 -0.00183 -0.00074 -0.00252 1.90900 A40 1.91322 0.00032 -0.00083 0.00325 0.00245 1.91568 A41 1.94685 -0.00022 0.00188 -0.00258 -0.00072 1.94613 A42 1.87818 -0.00003 0.00201 -0.00079 0.00122 1.87940 A43 1.88246 -0.00058 0.00193 -0.00458 -0.00264 1.87982 D1 3.05498 0.00033 -0.00065 0.00974 0.00924 3.06422 D2 1.16282 -0.00003 0.00457 0.00587 0.01030 1.17311 D3 -1.05177 0.00084 0.00182 0.01270 0.01451 -1.03727 D4 -0.93816 0.00033 0.00771 0.01235 0.01999 -0.91818 D5 0.87262 0.00103 -0.00037 0.01944 0.01915 0.89177 D6 3.09269 0.00059 0.00287 0.01502 0.01790 3.11059 D7 -2.97777 0.00174 0.00179 0.03322 0.03507 -2.94270 D8 1.48532 0.00106 0.01024 0.02755 0.03773 1.52305 D9 -0.71225 0.00086 0.00689 0.02675 0.03364 -0.67861 D10 -3.13264 0.00033 -0.00014 0.00154 0.00139 -3.13125 D11 1.07177 -0.00015 -0.00003 -0.00165 -0.00170 1.07007 D12 -1.03026 -0.00016 -0.00100 -0.00153 -0.00250 -1.03276 D13 -2.97915 -0.00043 -0.00020 -0.03750 -0.03771 -3.01687 D14 1.27437 -0.00029 -0.00202 -0.03762 -0.03961 1.23476 D15 -0.86188 -0.00025 -0.00154 -0.03776 -0.03930 -0.90118 D16 -0.90084 -0.00012 -0.00159 -0.03643 -0.03807 -0.93891 D17 -2.93050 0.00002 -0.00341 -0.03655 -0.03997 -2.97047 D18 1.21644 0.00006 -0.00293 -0.03670 -0.03966 1.17678 D19 1.21084 -0.00022 0.00244 -0.03532 -0.03287 1.17797 D20 -0.81881 -0.00008 0.00062 -0.03544 -0.03477 -0.85359 D21 -2.95506 -0.00004 0.00110 -0.03558 -0.03446 -2.98953 D22 -2.71951 -0.00032 0.00096 -0.00480 -0.00385 -2.72335 D23 1.40582 -0.00022 0.00152 -0.00384 -0.00234 1.40349 D24 -0.72917 -0.00016 0.00026 -0.00427 -0.00403 -0.73320 D25 -0.63246 0.00012 0.00110 -0.00201 -0.00090 -0.63336 D26 -2.79032 0.00022 0.00165 -0.00104 0.00061 -2.78970 D27 1.35787 0.00027 0.00039 -0.00147 -0.00108 1.35679 D28 1.43336 -0.00007 0.00142 -0.00244 -0.00103 1.43233 D29 -0.72450 0.00003 0.00197 -0.00148 0.00048 -0.72402 D30 -2.85950 0.00008 0.00072 -0.00191 -0.00121 -2.86071 D31 2.76087 -0.00014 -0.00107 -0.01154 -0.01264 2.74823 D32 0.62991 -0.00015 -0.00334 -0.01066 -0.01406 0.61585 D33 -1.40162 -0.00031 -0.00204 -0.01204 -0.01410 -1.41573 D34 0.40795 -0.00004 0.00148 0.01281 0.01427 0.42222 D35 -1.69339 0.00003 0.00100 0.01348 0.01448 -1.67891 D36 2.44380 0.00013 -0.00095 0.01579 0.01482 2.45862 D37 2.48045 0.00014 -0.00126 0.01615 0.01487 2.49532 D38 0.37911 0.00021 -0.00174 0.01682 0.01508 0.39419 D39 -1.76689 0.00031 -0.00368 0.01913 0.01543 -1.75147 D40 -1.59801 -0.00022 0.00179 0.01068 0.01246 -1.58555 D41 2.58383 -0.00015 0.00132 0.01135 0.01267 2.59650 D42 0.43783 -0.00005 -0.00063 0.01366 0.01302 0.45085 D43 2.89820 -0.00083 -0.01723 -0.08739 -0.10464 2.79356 D44 0.88962 -0.00110 -0.01530 -0.08864 -0.10389 0.78573 D45 -1.27951 -0.00078 -0.01717 -0.08410 -0.10129 -1.38080 D46 -0.35958 -0.00011 0.00480 0.01838 0.02321 -0.33637 D47 -2.43921 0.00006 0.00644 0.02004 0.02650 -2.41271 D48 1.70834 0.00032 0.00382 0.02319 0.02700 1.73534 D49 -0.05513 0.00006 -0.00393 -0.01913 -0.02305 -0.07818 D50 2.03027 -0.00008 -0.00390 -0.02131 -0.02521 2.00506 D51 -2.11162 -0.00021 -0.00330 -0.02288 -0.02616 -2.13777 D52 1.98509 0.00010 -0.00585 -0.01930 -0.02515 1.95994 D53 -2.21269 -0.00004 -0.00582 -0.02148 -0.02731 -2.24000 D54 -0.07140 -0.00017 -0.00522 -0.02305 -0.02826 -0.09965 D55 -2.12697 0.00005 -0.00423 -0.01898 -0.02321 -2.15018 D56 -0.04157 -0.00009 -0.00420 -0.02116 -0.02537 -0.06694 D57 2.09972 -0.00022 -0.00360 -0.02273 -0.02631 2.07341 D58 -3.09059 0.00013 0.00255 0.01041 0.01291 -3.07767 D59 1.20483 0.00013 0.00313 0.01095 0.01414 1.21897 D60 -0.94123 0.00004 0.00405 0.00815 0.01218 -0.92905 D61 -0.98585 0.00017 0.00481 0.01677 0.02151 -0.96434 D62 -3.04284 0.00027 0.00516 0.01792 0.02313 -3.01971 D63 1.11917 0.00007 0.00618 0.01602 0.02222 1.14139 Item Value Threshold Converged? Maximum Force 0.002634 0.002500 NO RMS Force 0.000554 0.001667 YES Maximum Displacement 0.091400 0.010000 NO RMS Displacement 0.024839 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609490 0.000000 3 O 1.616704 2.482169 0.000000 4 O 1.634803 2.485526 2.593919 0.000000 5 O 1.473153 2.667185 2.584739 2.623956 0.000000 6 C 2.641215 1.448656 3.869062 3.064787 3.300884 7 C 3.925931 2.400127 4.834142 4.357680 4.680844 8 C 5.181109 3.792227 6.271118 5.465455 5.710328 9 O 4.403287 2.915953 5.060561 4.478417 5.470517 10 C 6.294563 4.780643 7.167135 6.480897 7.024747 11 O 5.595264 4.318431 6.724576 6.164555 5.806934 12 C 5.812807 4.291246 6.441457 5.865179 6.819166 13 O 7.028927 5.463300 7.776495 7.475751 7.664065 14 O 6.547684 5.169456 7.191498 6.261532 7.634342 15 H 2.167923 2.590070 0.974675 2.707766 3.411035 16 H 2.169311 3.353630 2.986229 0.975186 2.725198 17 H 2.897392 2.083542 4.269117 3.558617 3.036102 18 H 2.883310 2.085202 4.212499 2.686749 3.608794 19 H 4.133254 2.577687 4.811114 4.906622 4.804111 20 H 5.252331 4.059352 6.501797 5.249586 5.744387 21 H 7.056261 5.618101 8.016260 7.050105 7.770402 22 H 6.551079 5.269855 7.688877 7.056003 6.737615 23 H 6.253349 4.688975 6.650759 6.471592 7.301134 24 H 7.815442 6.227171 8.478187 8.191261 8.534632 25 H 6.424062 5.132410 6.901588 6.037314 7.635640 6 7 8 9 10 6 C 0.000000 7 C 1.511338 0.000000 8 C 2.550341 1.535696 0.000000 9 O 2.407752 1.427239 2.339122 0.000000 10 C 3.764321 2.405810 1.550719 2.399399 0.000000 11 O 3.137241 2.397938 1.405801 3.554722 2.509296 12 C 3.628934 2.322739 2.430573 1.424726 1.550488 13 O 4.591598 3.145601 2.404937 3.365827 1.416996 14 O 4.481406 3.434648 3.361673 2.311630 2.407083 15 H 3.977658 4.749217 6.238233 4.701330 6.953512 16 H 3.900522 5.266910 6.302082 5.436294 7.379518 17 H 1.094886 2.142707 2.747444 3.345016 4.191662 18 H 1.094681 2.151636 2.865521 2.589034 3.996238 19 H 2.145408 1.099634 2.151064 2.092048 2.801846 20 H 2.669482 2.164525 1.102755 2.727543 2.159677 21 H 4.490705 3.300644 2.206500 3.147691 1.098149 22 H 4.054385 3.222613 1.947855 4.200920 2.594841 23 H 4.280852 2.900372 3.198653 2.062825 2.186086 24 H 5.416603 3.935222 3.249868 3.873170 1.945098 25 H 4.682106 3.789390 4.049654 2.446920 3.248194 11 12 13 14 15 11 O 0.000000 12 C 3.644288 0.000000 13 O 2.661232 2.480807 0.000000 14 O 4.684563 1.397287 3.491830 0.000000 15 H 6.860761 6.044371 7.603809 6.698847 0.000000 16 H 6.931153 6.811064 8.388475 7.157568 3.236374 17 H 2.840860 4.401949 4.855710 5.322499 4.596258 18 H 3.690345 3.777331 5.070991 4.302525 4.240082 19 H 2.501813 2.770674 3.039264 4.082426 4.771483 20 H 2.083915 2.907291 3.280020 3.432029 6.480169 21 H 3.118439 2.169251 2.085462 2.385034 7.783426 22 H 0.969247 3.993109 2.527850 4.914905 7.803604 23 H 4.186107 1.103609 2.501994 2.073872 6.195396 24 H 3.607896 2.717655 0.969893 3.480883 8.223359 25 H 5.400048 1.928729 4.268524 0.970818 6.303446 16 17 18 19 20 16 H 0.000000 17 H 4.230745 0.000000 18 H 3.476255 1.794190 0.000000 19 H 5.809895 2.521485 3.054647 0.000000 20 H 6.010256 2.852265 2.564722 3.048542 0.000000 21 H 7.907901 4.891552 4.501359 3.849311 2.339186 22 H 7.813182 3.763045 4.501653 3.327878 2.461979 23 H 7.440981 5.042422 4.606591 2.955439 3.878926 24 H 9.122151 5.766467 5.828720 3.843352 4.013658 25 H 6.925638 5.638874 4.454851 4.408636 4.114857 21 22 23 24 25 21 H 0.000000 22 H 2.950325 0.000000 23 H 2.895637 4.509561 0.000000 24 H 2.286823 3.372006 2.522101 0.000000 25 H 3.346040 5.734939 2.348773 4.244903 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.056466 -0.077838 0.065145 2 8 0 1.503464 0.006208 0.479364 3 8 0 3.736058 0.720195 1.296010 4 8 0 3.069726 0.957982 -1.199562 5 8 0 3.673580 -1.389864 -0.195508 6 6 0 0.498203 -0.517419 -0.422784 7 6 0 -0.860920 -0.298304 0.200847 8 6 0 -2.008280 -0.963678 -0.573236 9 8 0 -1.187139 1.091066 0.185215 10 6 0 -3.234409 -0.115347 -0.147005 11 8 0 -2.056709 -2.329065 -0.242104 12 6 0 -2.601829 1.237849 0.268586 13 8 0 -3.884495 -0.783120 0.920396 14 8 0 -3.030773 2.238540 -0.607219 15 1 0 3.321089 1.593277 1.420593 16 1 0 3.914731 0.882470 -1.680449 17 1 0 0.666913 -1.589578 -0.566961 18 1 0 0.564192 0.005341 -1.382312 19 1 0 -0.862042 -0.693848 1.226877 20 1 0 -1.852225 -0.810070 -1.654033 21 1 0 -3.919509 0.058194 -0.987514 22 1 0 -2.935214 -2.673342 -0.463783 23 1 0 -2.872163 1.471017 1.312858 24 1 0 -4.681828 -0.277409 1.142228 25 1 0 -2.537205 3.047366 -0.395844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376505 0.2729870 0.2450526 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1143.9428456277 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.32375143 A.U. after 15 cycles Convg = 0.5533D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003889003 RMS 0.000736070 Step number 6 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 2.52D-01 DXMaxT set to 9.86D-01 Eigenvalues --- 0.00237 0.00291 0.00438 0.00910 0.01339 Eigenvalues --- 0.01373 0.02488 0.03071 0.03801 0.04295 Eigenvalues --- 0.04303 0.05045 0.05225 0.05282 0.05522 Eigenvalues --- 0.05539 0.05689 0.05753 0.05848 0.06092 Eigenvalues --- 0.06160 0.06612 0.07932 0.09076 0.10103 Eigenvalues --- 0.11592 0.13256 0.13824 0.14218 0.14348 Eigenvalues --- 0.15475 0.15879 0.15994 0.16020 0.16053 Eigenvalues --- 0.16129 0.16734 0.17974 0.19750 0.19896 Eigenvalues --- 0.21372 0.22040 0.22358 0.25262 0.26189 Eigenvalues --- 0.27643 0.27951 0.28215 0.34008 0.34174 Eigenvalues --- 0.34222 0.34249 0.34361 0.34401 0.38384 Eigenvalues --- 0.38935 0.41519 0.41568 0.41769 0.51340 Eigenvalues --- 0.51404 0.51475 0.57087 0.77158 0.81353 Eigenvalues --- 0.91611 0.94579 1.00701 1.022741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.96376 -0.57486 -0.41208 0.01250 0.00618 DIIS coeff's: 0.00451 Cosine: 0.908 > 0.620 Length: 0.996 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04853077 RMS(Int)= 0.01238915 Iteration 2 RMS(Cart)= 0.01163729 RMS(Int)= 0.00052450 Iteration 3 RMS(Cart)= 0.00050048 RMS(Int)= 0.00016035 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00016035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04149 -0.00389 0.01487 -0.00123 0.01364 3.05514 R2 3.05513 -0.00374 0.01973 0.00059 0.02032 3.07545 R3 3.08933 -0.00342 0.02443 0.00204 0.02646 3.11579 R4 2.78386 -0.00019 -0.00387 0.00005 -0.00382 2.78003 R5 2.73756 -0.00108 0.01415 0.00197 0.01613 2.75369 R6 1.84187 -0.00237 0.00267 -0.00172 0.00094 1.84281 R7 1.84283 -0.00289 0.00177 -0.00276 -0.00099 1.84184 R8 2.85602 -0.00014 0.00215 -0.00228 -0.00012 2.85589 R9 2.06903 0.00003 -0.00138 0.00002 -0.00136 2.06768 R10 2.06865 0.00004 -0.00156 0.00022 -0.00134 2.06731 R11 2.90204 0.00021 0.00137 0.00106 0.00257 2.90462 R12 2.69709 -0.00006 -0.00075 0.00032 -0.00031 2.69678 R13 2.07801 -0.00013 -0.00051 -0.00052 -0.00104 2.07697 R14 2.93043 -0.00065 -0.00276 -0.00456 -0.00732 2.92311 R15 2.65658 0.00074 0.00098 0.00226 0.00325 2.65983 R16 2.08391 -0.00016 0.00005 -0.00048 -0.00043 2.08348 R17 2.69234 -0.00020 -0.00060 -0.00077 -0.00145 2.69089 R18 2.93000 -0.00031 0.00043 -0.00232 -0.00206 2.92794 R19 2.67773 0.00075 -0.00059 0.00254 0.00196 2.67969 R20 2.07520 -0.00008 -0.00032 -0.00024 -0.00055 2.07465 R21 1.83161 0.00006 0.00088 -0.00008 0.00080 1.83241 R22 2.64049 0.00081 0.00341 0.00242 0.00583 2.64632 R23 2.08552 -0.00029 -0.00060 -0.00098 -0.00158 2.08393 R24 1.83283 0.00002 0.00039 -0.00026 0.00014 1.83297 R25 1.83458 0.00010 0.00083 0.00004 0.00088 1.83546 A1 1.75574 0.00044 -0.00257 -0.00128 -0.00372 1.75201 A2 1.74552 0.00054 0.00401 0.00021 0.00436 1.74988 A3 2.09007 -0.00045 -0.00023 -0.00008 -0.00035 2.08972 A4 1.84712 -0.00006 0.00011 -0.00116 -0.00084 1.84627 A5 1.98040 0.00003 0.00543 0.00300 0.00840 1.98880 A6 2.00868 -0.00036 -0.00680 -0.00110 -0.00792 2.00076 A7 2.08338 0.00003 -0.02501 -0.00364 -0.02865 2.05473 A8 1.93962 0.00095 -0.01757 0.00641 -0.01116 1.92846 A9 1.91713 0.00018 -0.01264 -0.00239 -0.01503 1.90211 A10 1.89090 0.00040 -0.00259 0.00062 -0.00197 1.88893 A11 1.90608 0.00004 -0.00596 0.00206 -0.00390 1.90217 A12 1.90860 -0.00011 -0.00184 -0.00032 -0.00216 1.90644 A13 1.91227 -0.00022 0.00382 -0.00151 0.00229 1.91456 A14 1.92481 -0.00020 0.00243 -0.00135 0.00108 1.92589 A15 1.92082 0.00009 0.00396 0.00053 0.00447 1.92529 A16 1.98348 -0.00019 -0.00109 -0.00141 -0.00233 1.98115 A17 1.92001 0.00020 0.00173 -0.00106 0.00079 1.92080 A18 1.91111 -0.00000 -0.00040 0.00072 0.00026 1.91137 A19 1.81882 -0.00005 0.00138 0.00111 0.00224 1.82106 A20 1.88989 0.00019 -0.00247 0.00202 -0.00048 1.88941 A21 1.93922 -0.00016 0.00092 -0.00141 -0.00046 1.93876 A22 1.78766 0.00003 -0.00230 0.00003 -0.00266 1.78500 A23 1.90480 0.00041 0.00322 0.00604 0.00944 1.91424 A24 1.90492 0.00000 0.00227 0.00143 0.00375 1.90867 A25 2.02567 -0.00027 -0.00228 -0.00262 -0.00474 2.02093 A26 1.88082 0.00007 -0.00084 -0.00068 -0.00144 1.87938 A27 1.95091 -0.00021 0.00002 -0.00363 -0.00374 1.94716 A28 1.90351 -0.00017 0.00514 0.00367 0.00794 1.91144 A29 1.80136 0.00006 0.00040 -0.00098 -0.00124 1.80012 A30 1.88808 -0.00010 -0.00144 -0.00416 -0.00538 1.88271 A31 1.94912 0.00003 -0.00158 0.00277 0.00136 1.95048 A32 1.97856 0.00008 0.00171 0.00119 0.00306 1.98162 A33 1.89839 0.00009 0.00030 0.00289 0.00340 1.90178 A34 1.94423 -0.00013 0.00055 -0.00159 -0.00120 1.94303 A35 1.89900 -0.00048 -0.00178 -0.00298 -0.00476 1.89424 A36 1.87498 0.00017 -0.00031 0.00221 0.00111 1.87609 A37 1.91976 -0.00006 -0.00042 -0.00111 -0.00130 1.91847 A38 1.89691 -0.00008 0.00051 0.00030 0.00102 1.89793 A39 1.90900 -0.00016 -0.00248 -0.00293 -0.00515 1.90384 A40 1.91568 0.00033 0.00296 0.00419 0.00728 1.92296 A41 1.94613 -0.00018 -0.00024 -0.00244 -0.00277 1.94336 A42 1.87940 0.00006 0.00115 0.00195 0.00310 1.88249 A43 1.87982 -0.00034 -0.00317 -0.00260 -0.00577 1.87405 D1 3.06422 0.00037 0.01358 0.01227 0.02568 3.08990 D2 1.17311 0.00019 0.01246 0.01375 0.02639 1.19950 D3 -1.03727 0.00049 0.01830 0.01509 0.03339 -1.00387 D4 -0.91818 0.00025 0.02422 0.02101 0.04532 -0.87285 D5 0.89177 0.00096 0.02810 0.02050 0.04852 0.94029 D6 3.11059 0.00048 0.02319 0.02024 0.04342 -3.12918 D7 -2.94270 0.00141 0.04669 0.03935 0.08596 -2.85674 D8 1.52305 0.00077 0.04767 0.04095 0.08869 1.61174 D9 -0.67861 0.00103 0.04517 0.03872 0.08390 -0.59471 D10 -3.13125 0.00001 -0.00235 -0.00078 -0.00311 -3.13436 D11 1.07007 0.00001 -0.00197 -0.00051 -0.00249 1.06758 D12 -1.03276 -0.00006 -0.00201 -0.00223 -0.00425 -1.03702 D13 -3.01687 -0.00013 -0.00057 -0.00552 -0.00614 -3.02300 D14 1.23476 -0.00008 -0.00277 -0.00532 -0.00803 1.22674 D15 -0.90118 -0.00001 -0.00478 -0.00335 -0.00814 -0.90932 D16 -0.93891 0.00003 -0.00710 -0.00353 -0.01069 -0.94960 D17 -2.97047 0.00008 -0.00931 -0.00333 -0.01258 -2.98305 D18 1.17678 0.00015 -0.01132 -0.00136 -0.01270 1.16408 D19 1.17797 -0.00012 0.00183 -0.00471 -0.00293 1.17504 D20 -0.85359 -0.00007 -0.00037 -0.00451 -0.00482 -0.85841 D21 -2.98953 -0.00001 -0.00239 -0.00254 -0.00494 -2.99446 D22 -2.72335 -0.00006 -0.00435 0.00234 -0.00197 -2.72533 D23 1.40349 0.00003 -0.00203 0.00240 0.00040 1.40389 D24 -0.73320 0.00003 -0.00549 0.00215 -0.00339 -0.73660 D25 -0.63336 0.00005 -0.00193 0.00100 -0.00082 -0.63418 D26 -2.78970 0.00014 0.00040 0.00107 0.00155 -2.78815 D27 1.35679 0.00014 -0.00307 0.00082 -0.00224 1.35454 D28 1.43233 -0.00007 -0.00131 0.00089 -0.00043 1.43190 D29 -0.72402 0.00002 0.00101 0.00095 0.00195 -0.72207 D30 -2.86071 0.00002 -0.00246 0.00071 -0.00185 -2.86256 D31 2.74823 -0.00024 -0.01722 -0.02262 -0.03991 2.70831 D32 0.61585 -0.00009 -0.01764 -0.02104 -0.03888 0.57697 D33 -1.41573 -0.00021 -0.01595 -0.02336 -0.03935 -1.45508 D34 0.42222 -0.00008 0.01938 0.01684 0.03614 0.45837 D35 -1.67891 -0.00015 0.01787 0.01791 0.03575 -1.64316 D36 2.45862 0.00007 0.01921 0.02096 0.04005 2.49868 D37 2.49532 0.00031 0.02059 0.02292 0.04347 2.53879 D38 0.39419 0.00024 0.01908 0.02398 0.04308 0.43727 D39 -1.75147 0.00045 0.02042 0.02704 0.04738 -1.70409 D40 -1.58555 -0.00013 0.01821 0.01548 0.03372 -1.55183 D41 2.59650 -0.00020 0.01670 0.01655 0.03333 2.62983 D42 0.45085 0.00002 0.01804 0.01960 0.03763 0.48848 D43 2.79356 -0.00099 -0.13597 -0.14284 -0.27898 2.51458 D44 0.78573 -0.00115 -0.13394 -0.14551 -0.27929 0.50644 D45 -1.38080 -0.00084 -0.13100 -0.13932 -0.27031 -1.65112 D46 -0.33637 -0.00006 0.03075 0.03146 0.06228 -0.27409 D47 -2.41271 0.00007 0.03416 0.03430 0.06855 -2.34417 D48 1.73534 0.00038 0.03437 0.03783 0.07213 1.80747 D49 -0.07818 0.00007 -0.03094 -0.02936 -0.06031 -0.13849 D50 2.00506 0.00001 -0.03302 -0.03105 -0.06409 1.94097 D51 -2.13777 -0.00011 -0.03300 -0.03328 -0.06620 -2.20397 D52 1.95994 0.00002 -0.03160 -0.03433 -0.06600 1.89394 D53 -2.24000 -0.00004 -0.03367 -0.03602 -0.06977 -2.30978 D54 -0.09965 -0.00016 -0.03365 -0.03825 -0.07188 -0.17154 D55 -2.15018 -0.00003 -0.02947 -0.03336 -0.06278 -2.21296 D56 -0.06694 -0.00009 -0.03154 -0.03504 -0.06656 -0.13350 D57 2.07341 -0.00021 -0.03152 -0.03727 -0.06867 2.00474 D58 -3.07767 0.00014 0.01857 0.01288 0.03115 -3.04652 D59 1.21897 0.00009 0.01804 0.01598 0.03431 1.25328 D60 -0.92905 0.00002 0.01594 0.01249 0.02844 -0.90061 D61 -0.96434 0.00025 0.02932 0.02328 0.05227 -0.91206 D62 -3.01971 0.00018 0.03143 0.02299 0.05474 -2.96498 D63 1.14139 -0.00001 0.02956 0.02130 0.05088 1.19227 Item Value Threshold Converged? Maximum Force 0.003889 0.002500 NO RMS Force 0.000736 0.001667 YES Maximum Displacement 0.288334 0.010000 NO RMS Displacement 0.054113 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.616710 0.000000 3 O 1.627457 2.492142 0.000000 4 O 1.648807 2.506384 2.612843 0.000000 5 O 1.471131 2.671529 2.599352 2.627732 0.000000 6 C 2.632362 1.457190 3.879201 3.078505 3.266820 7 C 3.925611 2.405208 4.858450 4.369903 4.657544 8 C 5.173513 3.799220 6.290135 5.471576 5.670723 9 O 4.406079 2.914622 5.095312 4.485548 5.452114 10 C 6.287992 4.780570 7.192802 6.482402 6.988605 11 O 5.598435 4.339325 6.748444 6.184010 5.778827 12 C 5.816035 4.297107 6.488292 5.857228 6.798480 13 O 6.996578 5.431633 7.767086 7.456707 7.610651 14 O 6.514712 5.149085 7.221796 6.206255 7.564992 15 H 2.170436 2.569993 0.975174 2.736132 3.417983 16 H 2.171174 3.357718 3.036648 0.974660 2.692123 17 H 2.876016 2.087600 4.257708 3.571217 2.984481 18 H 2.866031 2.090530 4.220542 2.689795 3.558948 19 H 4.141169 2.583757 4.839685 4.925672 4.796785 20 H 5.241814 4.069635 6.518747 5.252843 5.695955 21 H 7.064813 5.635364 8.059692 7.072592 7.740081 22 H 6.559660 5.261214 7.678178 7.111317 6.741964 23 H 6.295897 4.728371 6.735421 6.485377 7.333673 24 H 7.801913 6.213129 8.494016 8.188447 8.496274 25 H 6.356371 5.079811 6.908988 5.929407 7.534749 6 7 8 9 10 6 C 0.000000 7 C 1.511273 0.000000 8 C 2.549482 1.537057 0.000000 9 O 2.408229 1.427073 2.342127 0.000000 10 C 3.759178 2.401267 1.546845 2.398875 0.000000 11 O 3.146300 2.408453 1.407519 3.563280 2.503674 12 C 3.624459 2.328523 2.425488 1.423957 1.549400 13 O 4.563587 3.114582 2.397875 3.335628 1.418031 14 O 4.437710 3.416277 3.320711 2.312464 2.404237 15 H 3.973310 4.752760 6.241880 4.720462 6.963016 16 H 3.867698 5.242919 6.256002 5.425674 7.341092 17 H 1.094168 2.143780 2.752067 3.346584 4.190565 18 H 1.093972 2.151822 2.863221 2.592417 3.991802 19 H 2.145134 1.099086 2.151494 2.091160 2.796789 20 H 2.672822 2.168318 1.102529 2.732355 2.155044 21 H 4.501298 3.308700 2.203820 3.171745 1.097856 22 H 4.075251 3.175303 1.946521 4.139312 2.500306 23 H 4.310513 2.940051 3.223430 2.062264 2.189852 24 H 5.402199 3.920157 3.243882 3.863828 1.948147 25 H 4.603127 3.749824 3.992299 2.421863 3.240731 11 12 13 14 15 11 O 0.000000 12 C 3.652442 0.000000 13 O 2.656978 2.483212 0.000000 14 O 4.653982 1.400374 3.518839 0.000000 15 H 6.865231 6.075954 7.569779 6.731062 0.000000 16 H 6.889786 6.780253 8.332958 7.077328 3.317488 17 H 2.854417 4.401947 4.834405 5.278091 4.572017 18 H 3.694356 3.760090 5.049467 4.235187 4.246364 19 H 2.513399 2.795851 2.997681 4.094243 4.769788 20 H 2.082644 2.882749 3.280984 3.351314 6.489188 21 H 3.094238 2.170601 2.085304 2.386256 7.818176 22 H 0.969670 3.902605 2.346315 4.833896 7.759294 23 H 4.238849 1.102770 2.517966 2.073984 6.251374 24 H 3.594316 2.738624 0.969966 3.543756 8.217146 25 H 5.359156 1.927897 4.296391 0.971281 6.318226 16 17 18 19 20 16 H 0.000000 17 H 4.181964 0.000000 18 H 3.426577 1.795821 0.000000 19 H 5.799376 2.517909 3.054425 0.000000 20 H 5.953115 2.864380 2.566077 3.050754 0.000000 21 H 7.885556 4.900927 4.518775 3.848533 2.342887 22 H 7.824497 3.820900 4.559924 3.216692 2.558572 23 H 7.442157 5.083179 4.611807 3.030977 3.875389 24 H 9.086455 5.753639 5.819770 3.820577 4.012049 25 H 6.803370 5.560887 4.339312 4.412732 4.008576 21 22 23 24 25 21 H 0.000000 22 H 2.888957 0.000000 23 H 2.877754 4.407681 0.000000 24 H 2.279825 3.179162 2.542084 0.000000 25 H 3.345757 5.643176 2.363539 4.319842 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.050798 -0.085466 0.058123 2 8 0 1.501158 0.006974 0.509589 3 8 0 3.768521 0.648326 1.321072 4 8 0 3.065607 1.016356 -1.168389 5 8 0 3.634361 -1.391840 -0.284030 6 6 0 0.494479 -0.499487 -0.414260 7 6 0 -0.865921 -0.299457 0.212833 8 6 0 -2.010353 -0.941950 -0.587181 9 8 0 -1.191698 1.089621 0.242328 10 6 0 -3.234142 -0.110272 -0.136202 11 8 0 -2.069403 -2.319961 -0.306628 12 6 0 -2.606714 1.245850 0.273564 13 8 0 -3.853600 -0.795741 0.939538 14 8 0 -2.998708 2.227745 -0.644733 15 1 0 3.336455 1.501748 1.510688 16 1 0 3.868303 0.882809 -1.704864 17 1 0 0.669932 -1.566382 -0.582055 18 1 0 0.562721 0.049604 -1.357986 19 1 0 -0.870294 -0.728149 1.224858 20 1 0 -1.855329 -0.753593 -1.662383 21 1 0 -3.938608 0.057367 -0.961376 22 1 0 -2.999534 -2.594002 -0.302244 23 1 0 -2.911347 1.511345 1.299631 24 1 0 -4.668605 -0.320630 1.165083 25 1 0 -2.469645 3.021919 -0.463713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328943 0.2735762 0.2462222 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1143.6528478265 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.32475514 A.U. after 12 cycles Convg = 0.4782D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011303317 RMS 0.001671055 Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 5.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00290 0.00394 0.00882 0.01340 Eigenvalues --- 0.01383 0.02489 0.03067 0.03792 0.04322 Eigenvalues --- 0.04637 0.05046 0.05273 0.05302 0.05523 Eigenvalues --- 0.05551 0.05694 0.05768 0.05828 0.06066 Eigenvalues --- 0.06167 0.06692 0.07902 0.09085 0.10082 Eigenvalues --- 0.11607 0.13281 0.13821 0.14287 0.14330 Eigenvalues --- 0.15476 0.15835 0.15991 0.16036 0.16049 Eigenvalues --- 0.16115 0.16729 0.17988 0.19725 0.19924 Eigenvalues --- 0.21384 0.22099 0.22338 0.26064 0.27417 Eigenvalues --- 0.27687 0.27921 0.28422 0.34008 0.34177 Eigenvalues --- 0.34243 0.34266 0.34362 0.34422 0.38445 Eigenvalues --- 0.39129 0.41486 0.41660 0.41796 0.51346 Eigenvalues --- 0.51411 0.51473 0.58968 0.77147 0.81955 Eigenvalues --- 0.92234 0.99542 1.01372 1.620301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.910 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.93845 -0.93845 Cosine: 0.910 > 0.500 Length: 1.322 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.06841206 RMS(Int)= 0.04441835 Iteration 2 RMS(Cart)= 0.02875767 RMS(Int)= 0.01432318 Iteration 3 RMS(Cart)= 0.01353831 RMS(Int)= 0.00074503 Iteration 4 RMS(Cart)= 0.00066151 RMS(Int)= 0.00032956 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00032956 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05514 -0.00783 0.00573 0.01157 0.01730 3.07244 R2 3.07545 -0.01068 0.00854 0.01789 0.02643 3.10188 R3 3.11579 -0.01130 0.01112 0.02463 0.03575 3.15155 R4 2.78003 0.00228 -0.00161 -0.00334 -0.00494 2.77509 R5 2.75369 -0.00400 0.00678 0.01511 0.02189 2.77558 R6 1.84281 -0.00249 0.00040 -0.00001 0.00038 1.84319 R7 1.84184 -0.00215 -0.00042 -0.00192 -0.00233 1.83951 R8 2.85589 -0.00032 -0.00005 0.00032 0.00027 2.85617 R9 2.06768 0.00027 -0.00057 -0.00111 -0.00168 2.06600 R10 2.06731 0.00029 -0.00056 -0.00120 -0.00176 2.06554 R11 2.90462 0.00031 0.00108 0.00375 0.00510 2.90972 R12 2.69678 0.00074 -0.00013 0.00130 0.00134 2.69812 R13 2.07697 -0.00008 -0.00044 -0.00130 -0.00173 2.07524 R14 2.92311 -0.00060 -0.00308 -0.00924 -0.01228 2.91084 R15 2.65983 0.00011 0.00136 0.00359 0.00496 2.66478 R16 2.08348 -0.00039 -0.00018 -0.00129 -0.00147 2.08201 R17 2.69089 -0.00039 -0.00061 -0.00241 -0.00321 2.68768 R18 2.92794 -0.00047 -0.00086 -0.00368 -0.00485 2.92310 R19 2.67969 0.00111 0.00082 0.00347 0.00429 2.68398 R20 2.07465 -0.00019 -0.00023 -0.00102 -0.00126 2.07339 R21 1.83241 0.00004 0.00034 0.00124 0.00157 1.83398 R22 2.64632 0.00001 0.00245 0.00695 0.00940 2.65573 R23 2.08393 -0.00006 -0.00067 -0.00171 -0.00238 2.08156 R24 1.83297 -0.00027 0.00006 -0.00011 -0.00005 1.83292 R25 1.83546 -0.00026 0.00037 0.00075 0.00112 1.83658 A1 1.75201 0.00041 -0.00156 -0.00392 -0.00548 1.74654 A2 1.74988 0.00012 0.00183 0.00588 0.00771 1.75759 A3 2.08972 0.00002 -0.00015 -0.00062 -0.00076 2.08895 A4 1.84627 -0.00012 -0.00036 -0.00028 -0.00063 1.84565 A5 1.98880 -0.00053 0.00353 0.00809 0.01162 2.00042 A6 2.00076 0.00017 -0.00333 -0.00888 -0.01220 1.98856 A7 2.05473 0.00291 -0.01204 -0.02620 -0.03824 2.01648 A8 1.92846 0.00141 -0.00469 -0.00839 -0.01308 1.91538 A9 1.90211 0.00048 -0.00631 -0.01469 -0.02100 1.88110 A10 1.88893 0.00039 -0.00083 -0.00098 -0.00181 1.88712 A11 1.90217 0.00011 -0.00164 -0.00429 -0.00592 1.89625 A12 1.90644 -0.00017 -0.00091 -0.00301 -0.00392 1.90252 A13 1.91456 -0.00020 0.00096 0.00315 0.00410 1.91866 A14 1.92589 -0.00008 0.00045 0.00074 0.00118 1.92707 A15 1.92529 -0.00003 0.00188 0.00419 0.00604 1.93133 A16 1.98115 -0.00016 -0.00098 -0.00265 -0.00327 1.97788 A17 1.92080 0.00026 0.00033 0.00229 0.00290 1.92370 A18 1.91137 0.00002 0.00011 -0.00030 -0.00032 1.91105 A19 1.82106 0.00000 0.00094 0.00409 0.00443 1.82549 A20 1.88941 0.00017 -0.00020 -0.00085 -0.00107 1.88835 A21 1.93876 -0.00030 -0.00019 -0.00257 -0.00267 1.93609 A22 1.78500 -0.00016 -0.00112 -0.00154 -0.00341 1.78159 A23 1.91424 0.00088 0.00397 0.01556 0.01995 1.93419 A24 1.90867 0.00001 0.00158 0.00504 0.00667 1.91534 A25 2.02093 -0.00041 -0.00199 -0.00778 -0.00953 2.01140 A26 1.87938 0.00015 -0.00060 -0.00214 -0.00265 1.87673 A27 1.94716 -0.00043 -0.00157 -0.00795 -0.00988 1.93728 A28 1.91144 -0.00035 0.00333 0.00949 0.01080 1.92224 A29 1.80012 0.00035 -0.00052 0.00053 -0.00126 1.79886 A30 1.88271 -0.00061 -0.00226 -0.00937 -0.01118 1.87153 A31 1.95048 0.00021 0.00057 0.00256 0.00345 1.95393 A32 1.98162 0.00024 0.00129 0.00380 0.00532 1.98694 A33 1.90178 -0.00012 0.00143 0.00447 0.00633 1.90812 A34 1.94303 -0.00004 -0.00050 -0.00185 -0.00265 1.94038 A35 1.89424 -0.00081 -0.00200 -0.00894 -0.01094 1.88330 A36 1.87609 0.00025 0.00047 0.00088 -0.00028 1.87582 A37 1.91847 0.00018 -0.00055 -0.00039 -0.00046 1.91801 A38 1.89793 -0.00025 0.00043 0.00036 0.00120 1.89914 A39 1.90384 -0.00053 -0.00217 -0.00791 -0.00956 1.89428 A40 1.92296 0.00038 0.00306 0.00979 0.01314 1.93609 A41 1.94336 -0.00001 -0.00116 -0.00255 -0.00390 1.93947 A42 1.88249 0.00032 0.00130 0.00468 0.00598 1.88847 A43 1.87405 -0.00001 -0.00242 -0.00671 -0.00913 1.86492 D1 3.08990 0.00034 0.01079 0.03211 0.04290 3.13280 D2 1.19950 0.00033 0.01109 0.03191 0.04301 1.24251 D3 -1.00387 -0.00001 0.01403 0.03909 0.05312 -0.95075 D4 -0.87285 0.00031 0.01905 0.05444 0.07348 -0.79937 D5 0.94029 0.00054 0.02039 0.05934 0.07974 1.02002 D6 -3.12918 0.00030 0.01824 0.05320 0.07144 -3.05774 D7 -2.85674 0.00080 0.03612 0.10482 0.14094 -2.71580 D8 1.61174 0.00035 0.03727 0.10711 0.14438 1.75612 D9 -0.59471 0.00102 0.03526 0.10295 0.13820 -0.45651 D10 -3.13436 -0.00000 -0.00131 -0.00288 -0.00419 -3.13856 D11 1.06758 -0.00005 -0.00105 -0.00366 -0.00471 1.06287 D12 -1.03702 0.00003 -0.00179 -0.00433 -0.00612 -1.04313 D13 -3.02300 -0.00012 -0.00258 -0.01012 -0.01286 -3.03586 D14 1.22674 -0.00019 -0.00337 -0.01513 -0.01832 1.20842 D15 -0.90932 0.00000 -0.00342 -0.01322 -0.01666 -0.92598 D16 -0.94960 0.00013 -0.00449 -0.01407 -0.01874 -0.96834 D17 -2.98305 0.00005 -0.00529 -0.01908 -0.02419 -3.00724 D18 1.16408 0.00025 -0.00534 -0.01717 -0.02254 1.14154 D19 1.17504 -0.00010 -0.00123 -0.00628 -0.00767 1.16737 D20 -0.85841 -0.00017 -0.00202 -0.01130 -0.01313 -0.87154 D21 -2.99446 0.00002 -0.00207 -0.00938 -0.01147 -3.00593 D22 -2.72533 -0.00003 -0.00083 0.00604 0.00531 -2.72002 D23 1.40389 0.00010 0.00017 0.00831 0.00853 1.41242 D24 -0.73660 0.00006 -0.00143 0.00486 0.00329 -0.73331 D25 -0.63418 0.00020 -0.00035 0.01004 0.00993 -0.62426 D26 -2.78815 0.00033 0.00065 0.01231 0.01314 -2.77501 D27 1.35454 0.00029 -0.00094 0.00886 0.00791 1.36245 D28 1.43190 -0.00007 -0.00018 0.00877 0.00862 1.44051 D29 -0.72207 0.00007 0.00082 0.01104 0.01183 -0.71023 D30 -2.86256 0.00002 -0.00078 0.00760 0.00660 -2.85596 D31 2.70831 -0.00014 -0.01677 -0.05093 -0.06781 2.64050 D32 0.57697 -0.00009 -0.01634 -0.05140 -0.06810 0.50887 D33 -1.45508 -0.00015 -0.01654 -0.05146 -0.06804 -1.52312 D34 0.45837 -0.00018 0.01519 0.03124 0.04621 0.50457 D35 -1.64316 -0.00035 0.01502 0.03092 0.04585 -1.59731 D36 2.49868 -0.00002 0.01683 0.03797 0.05454 2.55322 D37 2.53879 0.00059 0.01827 0.04525 0.06338 2.60217 D38 0.43727 0.00041 0.01810 0.04492 0.06303 0.50029 D39 -1.70409 0.00074 0.01991 0.05198 0.07172 -1.63237 D40 -1.55183 -0.00017 0.01417 0.02713 0.04131 -1.51052 D41 2.62983 -0.00034 0.01401 0.02681 0.04096 2.67079 D42 0.48848 -0.00001 0.01581 0.03387 0.04965 0.53813 D43 2.51458 -0.00161 -0.11723 -0.37448 -0.49197 2.02261 D44 0.50644 -0.00177 -0.11736 -0.37860 -0.49559 0.01085 D45 -1.65112 -0.00128 -0.11359 -0.36278 -0.47648 -2.12760 D46 -0.27409 -0.00010 0.02617 0.07127 0.09758 -0.17651 D47 -2.34417 0.00029 0.02880 0.08047 0.10945 -2.23472 D48 1.80747 0.00035 0.03031 0.08363 0.11378 1.92125 D49 -0.13849 0.00018 -0.02534 -0.06244 -0.08781 -0.22630 D50 1.94097 0.00024 -0.02693 -0.06679 -0.09375 1.84722 D51 -2.20397 0.00012 -0.02782 -0.06884 -0.09649 -2.30047 D52 1.89394 -0.00022 -0.02773 -0.07146 -0.09935 1.79459 D53 -2.30978 -0.00015 -0.02932 -0.07581 -0.10530 -2.41507 D54 -0.17154 -0.00027 -0.03021 -0.07786 -0.10804 -0.27957 D55 -2.21296 -0.00018 -0.02638 -0.06771 -0.09404 -2.30700 D56 -0.13350 -0.00012 -0.02797 -0.07205 -0.09998 -0.23348 D57 2.00474 -0.00024 -0.02886 -0.07411 -0.10272 1.90202 D58 -3.04652 0.00022 0.01309 0.03968 0.05218 -2.99435 D59 1.25328 0.00004 0.01442 0.04275 0.05774 1.31102 D60 -0.90061 0.00004 0.01195 0.03538 0.04736 -0.85325 D61 -0.91206 0.00019 0.02197 0.06038 0.08166 -0.83040 D62 -2.96498 0.00009 0.02300 0.06421 0.08785 -2.87713 D63 1.19227 -0.00001 0.02138 0.05892 0.08034 1.27261 Item Value Threshold Converged? Maximum Force 0.011303 0.002500 NO RMS Force 0.001671 0.001667 NO Maximum Displacement 0.502062 0.010000 NO RMS Displacement 0.088385 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625868 0.000000 3 O 1.641445 2.504195 0.000000 4 O 1.667727 2.536112 2.638478 0.000000 5 O 1.468516 2.676761 2.618961 2.631562 0.000000 6 C 2.619083 1.468773 3.890266 3.104793 3.215172 7 C 3.924122 2.413046 4.889094 4.393151 4.621127 8 C 5.162542 3.810371 6.313769 5.487393 5.611821 9 O 4.408489 2.911701 5.140483 4.502185 5.422558 10 C 6.275293 4.779882 7.224266 6.485386 6.932208 11 O 5.616197 4.382192 6.790315 6.230247 5.751487 12 C 5.813692 4.302540 6.548125 5.843745 6.758627 13 O 6.952228 5.390118 7.753258 7.433634 7.536290 14 O 6.446958 5.106386 7.245698 6.113151 7.439095 15 H 2.174253 2.538154 0.975377 2.783972 3.426038 16 H 2.172621 3.353743 3.115290 0.973425 2.642874 17 H 2.844902 2.092704 4.235658 3.595912 2.908603 18 H 2.841163 2.097071 4.231217 2.703705 3.483606 19 H 4.151925 2.595075 4.876439 4.957933 4.783474 20 H 5.224505 4.083354 6.538758 5.264675 5.620077 21 H 7.070260 5.656210 8.112811 7.102563 7.688588 22 H 6.461771 5.137130 7.536032 7.104894 6.641496 23 H 6.352921 4.786127 6.855457 6.502257 7.372134 24 H 7.785268 6.198613 8.518184 8.190072 8.442559 25 H 6.226613 4.980620 6.890259 5.749437 7.349055 6 7 8 9 10 6 C 0.000000 7 C 1.511417 0.000000 8 C 2.549132 1.539757 0.000000 9 O 2.411358 1.427784 2.348874 0.000000 10 C 3.750202 2.395005 1.540349 2.395181 0.000000 11 O 3.170645 2.429591 1.410143 3.579141 2.492776 12 C 3.615132 2.336563 2.417186 1.422256 1.546836 13 O 4.524102 3.070639 2.384548 3.286798 1.420303 14 O 4.362324 3.383504 3.256109 2.314756 2.397856 15 H 3.965032 4.754011 6.244214 4.745069 6.971864 16 H 3.807821 5.193238 6.172996 5.395574 7.261794 17 H 1.093279 2.146213 2.761764 3.351652 4.190721 18 H 1.093039 2.152095 2.858811 2.602158 3.979513 19 H 2.144342 1.098169 2.152387 2.089203 2.794763 20 H 2.676696 2.175021 1.101752 2.748103 2.146814 21 H 4.512653 3.319175 2.200022 3.203217 1.097191 22 H 4.014911 3.028768 1.942130 3.994374 2.411674 23 H 4.351806 2.998694 3.256638 2.060712 2.196215 24 H 5.383130 3.900743 3.231995 3.848849 1.954140 25 H 4.466587 3.678784 3.897128 2.385153 3.224386 11 12 13 14 15 11 O 0.000000 12 C 3.660959 0.000000 13 O 2.645186 2.487198 0.000000 14 O 4.600185 1.405350 3.555827 0.000000 15 H 6.877029 6.117701 7.518155 6.765885 0.000000 16 H 6.827360 6.709005 8.235629 6.918269 3.442457 17 H 2.889886 4.400925 4.807534 5.203106 4.531337 18 H 3.708052 3.730255 5.014675 4.123092 4.259110 19 H 2.534437 2.835370 2.944987 4.107684 4.761352 20 H 2.077451 2.849614 3.277453 3.232435 6.501407 21 H 3.055234 2.172538 2.084924 2.391043 7.859874 22 H 0.970503 3.773762 2.106301 4.755346 7.566723 23 H 4.309390 1.101512 2.549383 2.074623 6.334812 24 H 3.564122 2.774299 0.969939 3.638229 8.208401 25 H 5.283084 1.926513 4.330742 0.971875 6.322496 16 17 18 19 20 16 H 0.000000 17 H 4.102250 0.000000 18 H 3.340549 1.798089 0.000000 19 H 5.770966 2.511490 3.053886 0.000000 20 H 5.852085 2.880737 2.565975 3.053508 0.000000 21 H 7.823967 4.914464 4.535035 3.850439 2.347848 22 H 7.742323 3.809291 4.573661 2.946234 2.709014 23 H 7.418195 5.141704 4.614410 3.147122 3.868485 24 H 9.017008 5.738525 5.804294 3.795940 4.005768 25 H 6.572818 5.425783 4.147986 4.406711 3.846498 21 22 23 24 25 21 H 0.000000 22 H 2.901493 0.000000 23 H 2.851169 4.253249 0.000000 24 H 2.269084 2.944804 2.587093 0.000000 25 H 3.346721 5.526173 2.388019 4.430210 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.039976 -0.095814 0.046280 2 8 0 1.497635 0.002942 0.551133 3 8 0 3.810345 0.531863 1.352762 4 8 0 3.063911 1.103262 -1.112580 5 8 0 3.572411 -1.383405 -0.417575 6 6 0 0.487713 -0.476925 -0.401274 7 6 0 -0.874155 -0.305625 0.231461 8 6 0 -2.016114 -0.908965 -0.606848 9 8 0 -1.198670 1.080825 0.336408 10 6 0 -3.232937 -0.095756 -0.126527 11 8 0 -2.105302 -2.301550 -0.403732 12 6 0 -2.608688 1.259080 0.282661 13 8 0 -3.815649 -0.809260 0.954499 14 8 0 -2.933010 2.214110 -0.695980 15 1 0 3.354628 1.342925 1.645779 16 1 0 3.777428 0.894968 -1.741120 17 1 0 0.673784 -1.534890 -0.604615 18 1 0 0.557667 0.110501 -1.320389 19 1 0 -0.882635 -0.786336 1.218791 20 1 0 -1.859834 -0.674553 -1.671970 21 1 0 -3.960451 0.067940 -0.931359 22 1 0 -2.962483 -2.488249 0.011308 23 1 0 -2.965254 1.572420 1.276646 24 1 0 -4.656857 -0.382655 1.180684 25 1 0 -2.343921 2.973995 -0.554246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265198 0.2746936 0.2482636 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1143.7309133235 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.32685712 A.U. after 13 cycles Convg = 0.4248D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020938377 RMS 0.003034632 Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00290 0.00418 0.00842 0.01346 Eigenvalues --- 0.01383 0.02489 0.03148 0.03763 0.04360 Eigenvalues --- 0.04584 0.05035 0.05284 0.05387 0.05523 Eigenvalues --- 0.05568 0.05717 0.05777 0.05946 0.06191 Eigenvalues --- 0.06287 0.06814 0.07908 0.09088 0.10376 Eigenvalues --- 0.11628 0.13332 0.13825 0.14298 0.14340 Eigenvalues --- 0.15438 0.15741 0.15988 0.16027 0.16092 Eigenvalues --- 0.16642 0.17877 0.17981 0.19683 0.20732 Eigenvalues --- 0.21461 0.22088 0.22327 0.26025 0.27644 Eigenvalues --- 0.27862 0.28122 0.30288 0.34017 0.34237 Eigenvalues --- 0.34243 0.34355 0.34391 0.34796 0.38477 Eigenvalues --- 0.39242 0.41434 0.41785 0.43486 0.51345 Eigenvalues --- 0.51423 0.52252 0.59904 0.77088 0.81320 Eigenvalues --- 0.91813 0.99578 1.01111 2.677531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.804 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.05596412 RMS(Int)= 0.03420049 Iteration 2 RMS(Cart)= 0.02918430 RMS(Int)= 0.00485050 Iteration 3 RMS(Cart)= 0.00475057 RMS(Int)= 0.00016101 Iteration 4 RMS(Cart)= 0.00008076 RMS(Int)= 0.00013533 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07244 -0.01227 0.00000 0.00686 0.00686 3.07931 R2 3.10188 -0.01919 0.00000 0.01371 0.01371 3.11559 R3 3.15155 -0.02094 0.00000 0.02114 0.02114 3.17269 R4 2.77509 0.00565 0.00000 -0.00347 -0.00347 2.77162 R5 2.77558 -0.00763 0.00000 0.01336 0.01336 2.78894 R6 1.84319 -0.00226 0.00000 -0.00306 -0.00306 1.84014 R7 1.83951 -0.00070 0.00000 -0.00579 -0.00579 1.83372 R8 2.85617 -0.00104 0.00000 0.00002 0.00002 2.85619 R9 2.06600 0.00046 0.00000 -0.00106 -0.00106 2.06494 R10 2.06554 0.00073 0.00000 -0.00097 -0.00097 2.06457 R11 2.90972 0.00103 0.00000 0.00541 0.00547 2.91519 R12 2.69812 0.00139 0.00000 0.00196 0.00198 2.70010 R13 2.07524 0.00033 0.00000 -0.00153 -0.00153 2.07371 R14 2.91084 0.00076 0.00000 -0.01123 -0.01118 2.89965 R15 2.66478 -0.00285 0.00000 0.00442 0.00442 2.66921 R16 2.08201 -0.00164 0.00000 -0.00296 -0.00296 2.07905 R17 2.68768 -0.00035 0.00000 -0.00330 -0.00338 2.68430 R18 2.92310 -0.00094 0.00000 -0.00627 -0.00634 2.91676 R19 2.68398 0.00160 0.00000 0.00595 0.00595 2.68993 R20 2.07339 -0.00041 0.00000 -0.00154 -0.00154 2.07185 R21 1.83398 0.00157 0.00000 0.00253 0.00253 1.83651 R22 2.65573 -0.00118 0.00000 0.00983 0.00983 2.66556 R23 2.08156 0.00023 0.00000 -0.00261 -0.00261 2.07894 R24 1.83292 -0.00081 0.00000 -0.00022 -0.00022 1.83270 R25 1.83658 -0.00070 0.00000 0.00098 0.00098 1.83756 A1 1.74654 0.00035 0.00000 -0.00182 -0.00183 1.74471 A2 1.75759 -0.00011 0.00000 0.00991 0.00991 1.76750 A3 2.08895 0.00039 0.00000 -0.00402 -0.00401 2.08494 A4 1.84565 -0.00045 0.00000 0.00037 0.00037 1.84602 A5 2.00042 -0.00106 0.00000 0.00871 0.00871 2.00913 A6 1.98856 0.00083 0.00000 -0.01175 -0.01174 1.97682 A7 2.01648 0.00716 0.00000 -0.02487 -0.02487 1.99162 A8 1.91538 0.00186 0.00000 -0.00039 -0.00039 1.91499 A9 1.88110 0.00097 0.00000 -0.01224 -0.01224 1.86886 A10 1.88712 0.00035 0.00000 0.00156 0.00156 1.88868 A11 1.89625 0.00040 0.00000 -0.00298 -0.00298 1.89327 A12 1.90252 -0.00026 0.00000 -0.00330 -0.00330 1.89922 A13 1.91866 -0.00050 0.00000 0.00178 0.00178 1.92044 A14 1.92707 0.00016 0.00000 -0.00105 -0.00105 1.92601 A15 1.93133 -0.00013 0.00000 0.00385 0.00385 1.93518 A16 1.97788 -0.00060 0.00000 -0.00399 -0.00384 1.97404 A17 1.92370 0.00031 0.00000 0.00424 0.00438 1.92808 A18 1.91105 0.00013 0.00000 -0.00067 -0.00073 1.91032 A19 1.82549 0.00058 0.00000 0.00380 0.00349 1.82898 A20 1.88835 0.00033 0.00000 0.00176 0.00178 1.89013 A21 1.93609 -0.00077 0.00000 -0.00521 -0.00516 1.93094 A22 1.78159 -0.00104 0.00000 -0.00044 -0.00070 1.78089 A23 1.93419 0.00265 0.00000 0.02561 0.02583 1.96002 A24 1.91534 0.00009 0.00000 0.00600 0.00603 1.92137 A25 2.01140 -0.00087 0.00000 -0.01086 -0.01089 2.00052 A26 1.87673 0.00099 0.00000 -0.00128 -0.00133 1.87540 A27 1.93728 -0.00173 0.00000 -0.01730 -0.01756 1.91972 A28 1.92224 -0.00087 0.00000 0.00684 0.00595 1.92819 A29 1.79886 0.00073 0.00000 0.00055 0.00013 1.79900 A30 1.87153 -0.00112 0.00000 -0.01095 -0.01078 1.86075 A31 1.95393 0.00040 0.00000 0.00297 0.00303 1.95697 A32 1.98694 -0.00008 0.00000 0.00274 0.00276 1.98970 A33 1.90812 -0.00034 0.00000 0.00785 0.00802 1.91613 A34 1.94038 0.00043 0.00000 -0.00312 -0.00323 1.93714 A35 1.88330 -0.00422 0.00000 -0.01895 -0.01895 1.86434 A36 1.87582 0.00070 0.00000 0.00033 -0.00028 1.87553 A37 1.91801 0.00034 0.00000 0.00064 0.00082 1.91883 A38 1.89914 -0.00066 0.00000 -0.00088 -0.00076 1.89838 A39 1.89428 -0.00108 0.00000 -0.00915 -0.00895 1.88533 A40 1.93609 0.00044 0.00000 0.01398 0.01408 1.95018 A41 1.93947 0.00028 0.00000 -0.00475 -0.00480 1.93467 A42 1.88847 0.00109 0.00000 0.00633 0.00633 1.89480 A43 1.86492 0.00041 0.00000 -0.00956 -0.00956 1.85535 D1 3.13280 0.00007 0.00000 0.04039 0.04039 -3.10999 D2 1.24251 0.00048 0.00000 0.03800 0.03800 1.28051 D3 -0.95075 -0.00078 0.00000 0.04776 0.04776 -0.90299 D4 -0.79937 0.00026 0.00000 0.06509 0.06510 -0.73427 D5 1.02002 0.00014 0.00000 0.07518 0.07518 1.09521 D6 -3.05774 0.00014 0.00000 0.06621 0.06621 -2.99153 D7 -2.71580 -0.00004 0.00000 0.13169 0.13170 -2.58409 D8 1.75612 -0.00026 0.00000 0.13021 0.13021 1.88633 D9 -0.45651 0.00088 0.00000 0.12672 0.12672 -0.32980 D10 -3.13856 -0.00015 0.00000 -0.00296 -0.00296 -3.14152 D11 1.06287 0.00002 0.00000 -0.00430 -0.00429 1.05858 D12 -1.04313 0.00009 0.00000 -0.00522 -0.00522 -1.04835 D13 -3.03586 0.00003 0.00000 -0.00870 -0.00880 -3.04467 D14 1.20842 -0.00053 0.00000 -0.01380 -0.01370 1.19472 D15 -0.92598 0.00014 0.00000 -0.00961 -0.00962 -0.93560 D16 -0.96834 0.00044 0.00000 -0.01036 -0.01046 -0.97880 D17 -3.00724 -0.00013 0.00000 -0.01546 -0.01536 -3.02260 D18 1.14154 0.00055 0.00000 -0.01127 -0.01128 1.13027 D19 1.16737 0.00004 0.00000 -0.00503 -0.00513 1.16224 D20 -0.87154 -0.00052 0.00000 -0.01012 -0.01002 -0.88155 D21 -3.00593 0.00015 0.00000 -0.00593 -0.00594 -3.01187 D22 -2.72002 -0.00016 0.00000 0.01205 0.01212 -2.70790 D23 1.41242 0.00015 0.00000 0.01223 0.01224 1.42466 D24 -0.73331 0.00050 0.00000 0.01274 0.01264 -0.72067 D25 -0.62426 0.00027 0.00000 0.01749 0.01761 -0.60665 D26 -2.77501 0.00058 0.00000 0.01767 0.01773 -2.75728 D27 1.36245 0.00092 0.00000 0.01817 0.01813 1.38058 D28 1.44051 -0.00016 0.00000 0.01425 0.01429 1.45480 D29 -0.71023 0.00015 0.00000 0.01443 0.01441 -0.69582 D30 -2.85596 0.00049 0.00000 0.01494 0.01481 -2.84115 D31 2.64050 0.00002 0.00000 -0.05515 -0.05516 2.58534 D32 0.50887 0.00023 0.00000 -0.05493 -0.05505 0.45382 D33 -1.52312 -0.00012 0.00000 -0.05660 -0.05658 -1.57970 D34 0.50457 -0.00044 0.00000 0.02269 0.02256 0.52713 D35 -1.59731 -0.00020 0.00000 0.02424 0.02418 -1.57312 D36 2.55322 -0.00023 0.00000 0.03363 0.03352 2.58674 D37 2.60217 0.00165 0.00000 0.04803 0.04793 2.65010 D38 0.50029 0.00189 0.00000 0.04958 0.04955 0.54984 D39 -1.63237 0.00185 0.00000 0.05897 0.05889 -1.57348 D40 -1.51052 -0.00045 0.00000 0.01668 0.01665 -1.49387 D41 2.67079 -0.00022 0.00000 0.01822 0.01827 2.68906 D42 0.53813 -0.00025 0.00000 0.02762 0.02761 0.56574 D43 2.02261 -0.00235 0.00000 -0.42123 -0.42128 1.60133 D44 0.01085 -0.00231 0.00000 -0.43164 -0.43139 -0.42054 D45 -2.12760 -0.00160 0.00000 -0.40780 -0.40800 -2.53560 D46 -0.17651 -0.00030 0.00000 0.06853 0.06860 -0.10791 D47 -2.23472 0.00040 0.00000 0.07894 0.07901 -2.15571 D48 1.92125 0.00027 0.00000 0.08496 0.08490 2.00615 D49 -0.22630 0.00032 0.00000 -0.05550 -0.05553 -0.28183 D50 1.84722 0.00053 0.00000 -0.05953 -0.05953 1.78769 D51 -2.30047 0.00043 0.00000 -0.06260 -0.06255 -2.36301 D52 1.79459 -0.00061 0.00000 -0.06691 -0.06699 1.72760 D53 -2.41507 -0.00040 0.00000 -0.07094 -0.07100 -2.48607 D54 -0.27957 -0.00050 0.00000 -0.07401 -0.07401 -0.35358 D55 -2.30700 -0.00037 0.00000 -0.06285 -0.06286 -2.36986 D56 -0.23348 -0.00016 0.00000 -0.06688 -0.06687 -0.30035 D57 1.90202 -0.00026 0.00000 -0.06995 -0.06988 1.83214 D58 -2.99435 0.00029 0.00000 0.04540 0.04520 -2.94915 D59 1.31102 0.00014 0.00000 0.05002 0.05021 1.36123 D60 -0.85325 0.00031 0.00000 0.03993 0.03995 -0.81330 D61 -0.83040 0.00028 0.00000 0.06542 0.06517 -0.76523 D62 -2.87713 -0.00013 0.00000 0.06997 0.07021 -2.80692 D63 1.27261 -0.00013 0.00000 0.06166 0.06167 1.33428 Item Value Threshold Converged? Maximum Force 0.020938 0.002500 NO RMS Force 0.003035 0.001667 NO Maximum Displacement 0.534407 0.010000 NO RMS Displacement 0.073801 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.629499 0.000000 3 O 1.648701 2.510625 0.000000 4 O 1.678915 2.558006 2.653574 0.000000 5 O 1.466677 2.675276 2.630970 2.629640 0.000000 6 C 2.607339 1.475845 3.893954 3.132453 3.168460 7 C 3.921312 2.420108 4.908669 4.418532 4.586100 8 C 5.151685 3.818996 6.326811 5.508606 5.556493 9 O 4.412068 2.914032 5.178148 4.526226 5.396076 10 C 6.263222 4.781743 7.247153 6.493576 6.879180 11 O 5.641221 4.427890 6.828522 6.285360 5.735588 12 C 5.807971 4.307217 6.592767 5.840357 6.716176 13 O 6.926668 5.371153 7.752399 7.429661 7.481452 14 O 6.388116 5.071742 7.258785 6.048942 7.326716 15 H 2.179427 2.517164 0.973759 2.831387 3.430753 16 H 2.171918 3.337534 3.179419 0.970363 2.603582 17 H 2.822143 2.096264 4.213338 3.622711 2.846195 18 H 2.822428 2.100445 4.238449 2.726888 3.419108 19 H 4.157014 2.604163 4.897022 4.986346 4.767071 20 H 5.205169 4.090668 6.547074 5.283012 5.544347 21 H 7.065701 5.668842 8.146243 7.125151 7.632417 22 H 6.274692 4.943465 7.313466 7.004314 6.440423 23 H 6.388716 4.827961 6.945289 6.516579 7.384725 24 H 7.780867 6.201200 8.548185 8.205500 8.402069 25 H 6.113376 4.895576 6.864929 5.614955 7.182955 6 7 8 9 10 6 C 0.000000 7 C 1.511430 0.000000 8 C 2.548345 1.542650 0.000000 9 O 2.415890 1.428833 2.355184 0.000000 10 C 3.741884 2.391983 1.534430 2.390760 0.000000 11 O 3.201497 2.455320 1.412484 3.596406 2.481027 12 C 3.605557 2.340802 2.410056 1.420470 1.543480 13 O 4.499883 3.044371 2.372685 3.251643 1.423451 14 O 4.302906 3.358059 3.211070 2.318209 2.391466 15 H 3.961948 4.758344 6.249809 4.777100 6.987080 16 H 3.747297 5.138017 6.090386 5.357104 7.176485 17 H 1.092720 2.147090 2.765347 3.356367 4.187597 18 H 1.092524 2.150961 2.853325 2.610459 3.963095 19 H 2.143212 1.097357 2.155650 2.085870 2.801290 20 H 2.675791 2.180816 1.100187 2.767488 2.139509 21 H 4.514949 3.325879 2.196310 3.222357 1.096374 22 H 3.874693 2.859674 1.932347 3.854333 2.425839 23 H 4.376294 3.037286 3.276273 2.057577 2.202348 24 H 5.373992 3.893128 3.220842 3.841694 1.961067 25 H 4.353410 3.616800 3.822601 2.357253 3.206738 11 12 13 14 15 11 O 0.000000 12 C 3.663931 0.000000 13 O 2.631147 2.489157 0.000000 14 O 4.558106 1.410552 3.578192 0.000000 15 H 6.897197 6.161116 7.494137 6.803168 0.000000 16 H 6.774491 6.630748 8.147526 6.768605 3.548178 17 H 2.928449 4.395856 4.791115 5.142420 4.499756 18 H 3.727262 3.702997 4.987758 4.034377 4.279593 19 H 2.564152 2.863096 2.921543 4.114526 4.749866 20 H 2.065939 2.831834 3.270511 3.158012 6.516621 21 H 3.019569 2.174869 2.084781 2.397301 7.895437 22 H 0.971840 3.711189 2.039657 4.745068 7.315508 23 H 4.353001 1.100129 2.577288 2.074725 6.410230 24 H 3.531266 2.804247 0.969825 3.704487 8.220272 25 H 5.218339 1.924922 4.346833 0.972395 6.333671 16 17 18 19 20 16 H 0.000000 17 H 4.031672 0.000000 18 H 3.259065 1.799595 0.000000 19 H 5.732335 2.507313 3.052088 0.000000 20 H 5.752733 2.881637 2.562143 3.056140 0.000000 21 H 7.743393 4.916770 4.534135 3.857669 2.349378 22 H 7.560820 3.686875 4.496055 2.678574 2.792771 23 H 7.372353 5.177180 4.607731 3.228096 3.864949 24 H 8.948366 5.729711 5.791505 3.792847 3.997430 25 H 6.365018 5.311678 3.994118 4.388402 3.735048 21 22 23 24 25 21 H 0.000000 22 H 3.013457 0.000000 23 H 2.836417 4.185841 0.000000 24 H 2.261671 2.899387 2.635129 0.000000 25 H 3.347987 5.462719 2.405047 4.505830 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.030292 -0.101217 0.035875 2 8 0 1.497801 -0.000115 0.580407 3 8 0 3.842112 0.433067 1.367680 4 8 0 3.072279 1.167113 -1.063366 5 8 0 3.515352 -1.367829 -0.522295 6 6 0 0.482652 -0.460329 -0.386957 7 6 0 -0.879613 -0.309575 0.250167 8 6 0 -2.019484 -0.886470 -0.614502 9 8 0 -1.206400 1.072181 0.409935 10 6 0 -3.230812 -0.081292 -0.125780 11 8 0 -2.146051 -2.285859 -0.470269 12 6 0 -2.608154 1.268365 0.290221 13 8 0 -3.798044 -0.814671 0.954320 14 8 0 -2.877429 2.205751 -0.728824 15 1 0 3.376759 1.197517 1.751437 16 1 0 3.683650 0.910151 -1.771745 17 1 0 0.674336 -1.511347 -0.616425 18 1 0 0.550720 0.153624 -1.288088 19 1 0 -0.888584 -0.823678 1.219605 20 1 0 -1.858070 -0.630429 -1.672236 21 1 0 -3.967946 0.079537 -0.921269 22 1 0 -2.789353 -2.438086 0.242095 23 1 0 -3.000561 1.617380 1.256910 24 1 0 -4.660375 -0.427512 1.171241 25 1 0 -2.239449 2.929793 -0.609245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227781 0.2754980 0.2497854 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1144.0711513246 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.32800095 A.U. after 12 cycles Convg = 0.5194D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026283408 RMS 0.003826349 Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.88D-01 RLast= 8.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00164 0.00290 0.00502 0.00782 0.01337 Eigenvalues --- 0.01373 0.02489 0.03144 0.03252 0.03790 Eigenvalues --- 0.04389 0.05014 0.05283 0.05336 0.05523 Eigenvalues --- 0.05570 0.05690 0.05752 0.06022 0.06167 Eigenvalues --- 0.06385 0.06888 0.07894 0.08969 0.10444 Eigenvalues --- 0.11539 0.12119 0.13469 0.13837 0.14285 Eigenvalues --- 0.14466 0.15707 0.15986 0.16019 0.16093 Eigenvalues --- 0.16631 0.17859 0.17941 0.19644 0.20755 Eigenvalues --- 0.21321 0.21987 0.22205 0.25952 0.26915 Eigenvalues --- 0.27857 0.28124 0.30190 0.33986 0.34211 Eigenvalues --- 0.34240 0.34327 0.34356 0.34762 0.38484 Eigenvalues --- 0.39166 0.39837 0.41753 0.42757 0.51271 Eigenvalues --- 0.51379 0.51933 0.57792 0.62693 0.77465 Eigenvalues --- 0.88214 0.98103 0.99986 1.229291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83903 0.16097 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.09054035 RMS(Int)= 0.00363843 Iteration 2 RMS(Cart)= 0.00504177 RMS(Int)= 0.00082789 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00082785 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07931 -0.01333 -0.00110 -0.07648 -0.07758 3.00172 R2 3.11559 -0.02387 -0.00221 -0.08279 -0.08500 3.03059 R3 3.17269 -0.02628 -0.00340 -0.08652 -0.08993 3.08276 R4 2.77162 0.00833 0.00056 0.00518 0.00573 2.77735 R5 2.78894 -0.00979 -0.00215 -0.04849 -0.05065 2.73830 R6 1.84014 -0.00063 0.00049 -0.03496 -0.03446 1.80567 R7 1.83372 0.00228 0.00093 -0.04037 -0.03944 1.79428 R8 2.85619 -0.00153 -0.00000 0.00171 0.00170 2.85789 R9 2.06494 0.00052 0.00017 0.00383 0.00400 2.06894 R10 2.06457 0.00102 0.00016 0.00399 0.00414 2.06871 R11 2.91519 0.00106 -0.00088 0.00282 0.00260 2.91778 R12 2.70010 0.00098 -0.00032 0.00690 0.00766 2.70777 R13 2.07371 0.00113 0.00025 -0.00229 -0.00204 2.07166 R14 2.89965 0.00445 0.00180 -0.01588 -0.01451 2.88514 R15 2.66921 -0.00634 -0.00071 0.01519 0.01448 2.68368 R16 2.07905 -0.00250 0.00048 -0.00943 -0.00896 2.07010 R17 2.68430 0.00032 0.00054 -0.00481 -0.00440 2.67990 R18 2.91676 -0.00129 0.00102 -0.01789 -0.01799 2.89877 R19 2.68993 0.00085 -0.00096 0.02128 0.02033 2.71026 R20 2.07185 -0.00047 0.00025 -0.00368 -0.00343 2.06842 R21 1.83651 0.00177 -0.00041 0.00249 0.00208 1.83860 R22 2.66556 -0.00236 -0.00158 0.02135 0.01976 2.68532 R23 2.07894 0.00057 0.00042 -0.00672 -0.00630 2.07264 R24 1.83270 -0.00130 0.00003 -0.00075 -0.00071 1.83199 R25 1.83756 -0.00099 -0.00016 0.00081 0.00065 1.83822 A1 1.74471 0.00006 0.00029 0.02840 0.02838 1.77309 A2 1.76750 -0.00023 -0.00160 0.03199 0.03010 1.79760 A3 2.08494 0.00064 0.00065 -0.03311 -0.03235 2.05259 A4 1.84602 -0.00106 -0.00006 0.00991 0.00934 1.85536 A5 2.00913 -0.00119 -0.00140 -0.01005 -0.01137 1.99776 A6 1.97682 0.00156 0.00189 -0.01584 -0.01386 1.96296 A7 1.99162 0.01027 0.00400 0.06082 0.06482 2.05643 A8 1.91499 0.00150 0.00006 0.10648 0.10654 2.02153 A9 1.86886 0.00104 0.00197 0.05057 0.05254 1.92140 A10 1.88868 -0.00008 -0.00025 0.02971 0.02944 1.91811 A11 1.89327 0.00067 0.00048 0.01658 0.01703 1.91030 A12 1.89922 -0.00015 0.00053 0.00065 0.00140 1.90062 A13 1.92044 -0.00062 -0.00029 -0.01147 -0.01223 1.90822 A14 1.92601 0.00046 0.00017 -0.02163 -0.02166 1.90435 A15 1.93518 -0.00027 -0.00062 -0.01192 -0.01296 1.92222 A16 1.97404 -0.00095 0.00062 -0.01150 -0.00992 1.96412 A17 1.92808 0.00010 -0.00070 0.01627 0.01572 1.94380 A18 1.91032 0.00014 0.00012 -0.00417 -0.00425 1.90608 A19 1.82898 0.00115 -0.00056 -0.00038 -0.00197 1.82701 A20 1.89013 0.00054 -0.00029 0.02403 0.02354 1.91367 A21 1.93094 -0.00099 0.00083 -0.02476 -0.02347 1.90747 A22 1.78089 -0.00195 0.00011 0.02512 0.02215 1.80305 A23 1.96002 0.00298 -0.00416 0.05357 0.05090 2.01092 A24 1.92137 0.00016 -0.00097 -0.00007 -0.00040 1.92097 A25 2.00052 -0.00006 0.00175 -0.01619 -0.01527 1.98524 A26 1.87540 0.00209 0.00021 0.00007 0.00058 1.87598 A27 1.91972 -0.00306 0.00283 -0.05774 -0.05563 1.86409 A28 1.92819 -0.00056 -0.00096 -0.00614 -0.01009 1.91810 A29 1.79900 0.00056 -0.00002 0.02253 0.01874 1.81774 A30 1.86075 -0.00017 0.00174 -0.00169 0.00127 1.86202 A31 1.95697 0.00026 -0.00049 -0.00739 -0.00700 1.94997 A32 1.98970 -0.00158 -0.00044 -0.00705 -0.00683 1.98287 A33 1.91613 -0.00035 -0.00129 0.01423 0.01425 1.93038 A34 1.93714 0.00122 0.00052 -0.01860 -0.01887 1.91828 A35 1.86434 -0.00484 0.00305 -0.03818 -0.03513 1.82921 A36 1.87553 0.00073 0.00005 0.01483 0.01115 1.88668 A37 1.91883 0.00014 -0.00013 0.00614 0.00702 1.92585 A38 1.89838 -0.00073 0.00012 -0.01539 -0.01428 1.88410 A39 1.88533 -0.00068 0.00144 -0.00917 -0.00643 1.87890 A40 1.95018 0.00006 -0.00227 0.02583 0.02419 1.97437 A41 1.93467 0.00050 0.00077 -0.02096 -0.02070 1.91397 A42 1.89480 0.00120 -0.00102 0.00228 0.00126 1.89606 A43 1.85535 0.00121 0.00154 -0.01828 -0.01674 1.83862 D1 -3.10999 -0.00033 -0.00650 0.05325 0.04718 -3.06282 D2 1.28051 0.00083 -0.00612 0.02716 0.02061 1.30112 D3 -0.90299 -0.00144 -0.00769 0.04264 0.03495 -0.86804 D4 -0.73427 0.00026 -0.01048 0.03857 0.02791 -0.70636 D5 1.09521 -0.00024 -0.01210 0.08497 0.07304 1.16825 D6 -2.99153 0.00013 -0.01066 0.06521 0.05457 -2.93697 D7 -2.58409 -0.00088 -0.02120 0.14584 0.12483 -2.45926 D8 1.88633 -0.00057 -0.02096 0.10170 0.08057 1.96689 D9 -0.32980 0.00070 -0.02040 0.11788 0.09747 -0.23233 D10 -3.14152 -0.00030 0.00048 0.00878 0.00942 -3.13210 D11 1.05858 0.00011 0.00069 -0.00375 -0.00332 1.05526 D12 -1.04835 0.00012 0.00084 0.00043 0.00138 -1.04697 D13 -3.04467 0.00021 0.00142 0.00468 0.00576 -3.03891 D14 1.19472 -0.00071 0.00220 0.00158 0.00413 1.19885 D15 -0.93560 0.00037 0.00155 0.02471 0.02613 -0.90947 D16 -0.97880 0.00061 0.00168 0.03575 0.03699 -0.94182 D17 -3.02260 -0.00030 0.00247 0.03265 0.03535 -2.98725 D18 1.13027 0.00078 0.00182 0.05577 0.05735 1.18762 D19 1.16224 0.00017 0.00083 -0.00153 -0.00081 1.16144 D20 -0.88155 -0.00075 0.00161 -0.00463 -0.00244 -0.88399 D21 -3.01187 0.00033 0.00096 0.01850 0.01956 -2.99231 D22 -2.70790 -0.00016 -0.00195 0.04711 0.04551 -2.66238 D23 1.42466 -0.00042 -0.00197 0.02269 0.02034 1.44500 D24 -0.72067 0.00131 -0.00204 0.05957 0.05712 -0.66355 D25 -0.60665 0.00019 -0.00283 0.06034 0.05790 -0.54876 D26 -2.75728 -0.00007 -0.00285 0.03591 0.03272 -2.72456 D27 1.38058 0.00166 -0.00292 0.07280 0.06950 1.45008 D28 1.45480 -0.00011 -0.00230 0.04297 0.04087 1.49567 D29 -0.69582 -0.00037 -0.00232 0.01854 0.01569 -0.68013 D30 -2.84115 0.00136 -0.00238 0.05543 0.05247 -2.78868 D31 2.58534 0.00017 0.00888 0.03021 0.03855 2.62389 D32 0.45382 0.00056 0.00886 0.03534 0.04306 0.49689 D33 -1.57970 -0.00024 0.00911 0.01933 0.02791 -1.55179 D34 0.52713 -0.00024 -0.00363 -0.12307 -0.12714 0.39999 D35 -1.57312 0.00135 -0.00389 -0.12518 -0.12910 -1.70222 D36 2.58674 -0.00020 -0.00540 -0.09664 -0.10261 2.48413 D37 2.65010 0.00206 -0.00771 -0.04940 -0.05769 2.59241 D38 0.54984 0.00366 -0.00798 -0.05151 -0.05964 0.49020 D39 -1.57348 0.00210 -0.00948 -0.02297 -0.03316 -1.60664 D40 -1.49387 -0.00036 -0.00268 -0.13437 -0.13712 -1.63099 D41 2.68906 0.00124 -0.00294 -0.13648 -0.13908 2.54998 D42 0.56574 -0.00032 -0.00445 -0.10794 -0.11259 0.45315 D43 1.60133 -0.00047 0.06781 0.01411 0.08128 1.68260 D44 -0.42054 -0.00002 0.06944 -0.04529 0.02584 -0.39470 D45 -2.53560 -0.00039 0.06567 0.00964 0.07428 -2.46132 D46 -0.10791 0.00005 -0.01104 -0.12118 -0.13160 -0.23950 D47 -2.15571 0.00037 -0.01272 -0.12204 -0.13421 -2.28992 D48 2.00615 0.00012 -0.01367 -0.09026 -0.10420 1.90194 D49 -0.28183 -0.00007 0.00894 0.15159 0.16078 -0.12105 D50 1.78769 0.00013 0.00958 0.16197 0.17166 1.95934 D51 -2.36301 0.00033 0.01007 0.14598 0.15663 -2.20638 D52 1.72760 -0.00067 0.01078 0.15984 0.17035 1.89795 D53 -2.48607 -0.00047 0.01143 0.17021 0.18122 -2.30485 D54 -0.35358 -0.00027 0.01191 0.15422 0.16620 -0.18739 D55 -2.36986 -0.00051 0.01012 0.14117 0.15144 -2.21842 D56 -0.30035 -0.00032 0.01076 0.15154 0.16231 -0.13803 D57 1.83214 -0.00011 0.01125 0.13555 0.14729 1.97943 D58 -2.94915 -0.00024 -0.00728 -0.00930 -0.01830 -2.96744 D59 1.36123 0.00000 -0.00808 -0.03189 -0.03820 1.32303 D60 -0.81330 0.00070 -0.00643 -0.03054 -0.03703 -0.85033 D61 -0.76523 0.00025 -0.01049 -0.02126 -0.03341 -0.79864 D62 -2.80692 -0.00032 -0.01130 -0.03715 -0.04694 -2.85385 D63 1.33428 -0.00025 -0.00993 -0.04994 -0.05971 1.27457 Item Value Threshold Converged? Maximum Force 0.026283 0.002500 NO RMS Force 0.003826 0.001667 NO Maximum Displacement 0.398000 0.010000 NO RMS Displacement 0.090037 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.588443 0.000000 3 O 1.603721 2.473603 0.000000 4 O 1.631327 2.519873 2.588838 0.000000 5 O 1.469712 2.616622 2.585357 2.579522 0.000000 6 C 2.602238 1.449044 3.849301 3.163712 3.139898 7 C 3.912679 2.424603 4.865189 4.447540 4.562269 8 C 5.140017 3.808165 6.276370 5.548973 5.520434 9 O 4.419564 2.950395 5.174283 4.578414 5.388931 10 C 6.257049 4.800459 7.227404 6.523317 6.849022 11 O 5.698613 4.477347 6.832047 6.375904 5.772145 12 C 5.815113 4.333740 6.581467 5.917218 6.704711 13 O 7.044908 5.524153 7.871206 7.559428 7.567037 14 O 6.472235 5.153851 7.303988 6.218240 7.412511 15 H 2.195461 2.568325 0.955521 2.876862 3.419368 16 H 2.150995 3.269651 3.165505 0.949491 2.574637 17 H 2.852668 2.086876 4.187462 3.667099 2.848814 18 H 2.840387 2.079819 4.229185 2.805715 3.406479 19 H 4.135621 2.606682 4.827239 4.984316 4.745712 20 H 5.168397 4.049348 6.480587 5.323161 5.462634 21 H 6.992373 5.624925 8.066915 7.079432 7.535537 22 H 6.378395 5.045876 7.375463 7.113370 6.536260 23 H 6.353397 4.818631 6.896184 6.567751 7.323700 24 H 7.881632 6.340399 8.660026 8.312184 8.473902 25 H 6.234937 5.002911 6.937925 5.844815 7.313591 6 7 8 9 10 6 C 0.000000 7 C 1.512332 0.000000 8 C 2.541860 1.544024 0.000000 9 O 2.433043 1.432888 2.357653 0.000000 10 C 3.737349 2.408350 1.526751 2.390768 0.000000 11 O 3.255361 2.503851 1.420144 3.624873 2.468599 12 C 3.620755 2.333997 2.414320 1.418142 1.533962 13 O 4.590634 3.154082 2.375992 3.343592 1.434207 14 O 4.413676 3.422694 3.318253 2.330565 2.386285 15 H 4.003889 4.791469 6.284602 4.863192 7.056721 16 H 3.723101 5.110447 6.062308 5.345978 7.128681 17 H 1.094835 2.140584 2.729725 3.364140 4.159656 18 H 1.094717 2.137672 2.827269 2.612695 3.913864 19 H 2.140093 1.096276 2.173468 2.071917 2.858123 20 H 2.644344 2.178193 1.095447 2.801509 2.129792 21 H 4.454600 3.307870 2.183154 3.178244 1.094558 22 H 3.953610 2.922742 1.915627 3.868581 2.371833 23 H 4.343346 2.975421 3.232303 2.042756 2.208488 24 H 5.446052 3.982776 3.223607 3.909031 1.971142 25 H 4.499246 3.686396 3.936431 2.371220 3.200203 11 12 13 14 15 11 O 0.000000 12 C 3.649551 0.000000 13 O 2.593887 2.484401 0.000000 14 O 4.641085 1.421011 3.520329 0.000000 15 H 6.965033 6.239551 7.687133 6.934048 0.000000 16 H 6.806318 6.641344 8.201000 6.877101 3.619668 17 H 2.960369 4.388996 4.849056 5.244674 4.542643 18 H 3.754637 3.718135 5.019782 4.160909 4.376071 19 H 2.644340 2.825666 3.107384 4.127816 4.724656 20 H 2.028876 2.909946 3.241044 3.386631 6.559051 21 H 3.014514 2.175487 2.079459 2.378596 7.916733 22 H 0.972943 3.637709 1.954625 4.724605 7.427032 23 H 4.268795 1.096795 2.566464 2.066654 6.445531 24 H 3.505401 2.783533 0.969448 3.575685 8.408023 25 H 5.315402 1.922781 4.299437 0.972742 6.485596 16 17 18 19 20 16 H 0.000000 17 H 4.029595 0.000000 18 H 3.259632 1.795055 0.000000 19 H 5.692346 2.517284 3.039554 0.000000 20 H 5.709703 2.793533 2.519341 3.058642 0.000000 21 H 7.608988 4.837913 4.409090 3.899220 2.308152 22 H 7.613341 3.763019 4.525467 2.812561 2.731359 23 H 7.364585 5.113969 4.597255 3.107216 3.907095 24 H 8.975670 5.775025 5.798887 3.959550 3.969681 25 H 6.545617 5.452552 4.186972 4.379876 3.988118 21 22 23 24 25 21 H 0.000000 22 H 2.972065 0.000000 23 H 2.900035 4.044504 0.000000 24 H 2.266302 2.831486 2.648670 0.000000 25 H 3.325041 5.453870 2.360765 4.383151 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.047114 -0.076137 0.036866 2 8 0 1.539397 0.017887 0.527887 3 8 0 3.839959 0.447877 1.328658 4 8 0 3.145726 1.113644 -1.074855 5 8 0 3.515162 -1.369348 -0.481389 6 6 0 0.506861 -0.478148 -0.359552 7 6 0 -0.852373 -0.290037 0.276250 8 6 0 -1.987205 -0.928906 -0.553217 9 8 0 -1.201509 1.097047 0.361509 10 6 0 -3.205758 -0.083118 -0.191635 11 8 0 -2.176371 -2.321383 -0.348199 12 6 0 -2.610118 1.245428 0.291292 13 8 0 -3.915776 -0.798822 0.828460 14 8 0 -2.954939 2.243307 -0.659816 15 1 0 3.447728 1.190066 1.785090 16 1 0 3.676563 0.830450 -1.809393 17 1 0 0.672536 -1.543049 -0.552429 18 1 0 0.544857 0.085077 -1.297496 19 1 0 -0.842751 -0.723614 1.283096 20 1 0 -1.795349 -0.789434 -1.622676 21 1 0 -3.857605 0.078588 -1.055929 22 1 0 -2.894137 -2.381147 0.305908 23 1 0 -2.968650 1.542515 1.284345 24 1 0 -4.773833 -0.369708 0.967851 25 1 0 -2.357699 2.989334 -0.478229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2433863 0.2721434 0.2452368 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1145.6492749270 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.32770412 A.U. after 12 cycles Convg = 0.5529D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022032998 RMS 0.003392881 Step number 10 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.36D-02 RLast= 7.42D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00190 0.00290 0.00545 0.00820 0.01344 Eigenvalues --- 0.01369 0.02489 0.03116 0.03618 0.03860 Eigenvalues --- 0.04375 0.04922 0.05115 0.05282 0.05432 Eigenvalues --- 0.05524 0.05752 0.05858 0.05969 0.06183 Eigenvalues --- 0.06494 0.06714 0.07884 0.09297 0.10854 Eigenvalues --- 0.11687 0.13703 0.13927 0.14228 0.14479 Eigenvalues --- 0.14683 0.15753 0.15983 0.16037 0.16153 Eigenvalues --- 0.16966 0.17725 0.18199 0.19858 0.20848 Eigenvalues --- 0.21650 0.22123 0.22363 0.26174 0.27464 Eigenvalues --- 0.28109 0.28200 0.29699 0.34046 0.34213 Eigenvalues --- 0.34253 0.34354 0.34444 0.34741 0.38541 Eigenvalues --- 0.39224 0.40793 0.41816 0.43121 0.51159 Eigenvalues --- 0.51378 0.51869 0.55082 0.64081 0.77404 Eigenvalues --- 0.87189 0.97171 0.99900 1.117101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.555 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05426212 RMS(Int)= 0.00115805 Iteration 2 RMS(Cart)= 0.00178250 RMS(Int)= 0.00023012 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00023012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00172 0.01230 0.00000 0.02833 0.02833 3.03006 R2 3.03059 -0.00107 0.00000 0.02188 0.02188 3.05248 R3 3.08276 -0.00334 0.00000 0.02216 0.02216 3.10492 R4 2.77735 0.00703 0.00000 0.00194 0.00194 2.77929 R5 2.73830 -0.00208 0.00000 0.01137 0.01137 2.74967 R6 1.80567 0.01524 0.00000 0.01937 0.01937 1.82504 R7 1.79428 0.02203 0.00000 0.02600 0.02600 1.82027 R8 2.85789 -0.00165 0.00000 -0.00354 -0.00354 2.85436 R9 2.06894 -0.00037 0.00000 -0.00161 -0.00161 2.06732 R10 2.06871 0.00074 0.00000 -0.00020 -0.00020 2.06852 R11 2.91778 -0.00222 0.00000 -0.00557 -0.00547 2.91231 R12 2.70777 -0.00005 0.00000 -0.00311 -0.00285 2.70492 R13 2.07166 0.00235 0.00000 0.00448 0.00448 2.07614 R14 2.88514 0.00992 0.00000 0.02556 0.02533 2.91047 R15 2.68368 -0.00824 0.00000 -0.01579 -0.01579 2.66790 R16 2.07010 0.00117 0.00000 0.00456 0.00456 2.07465 R17 2.67990 0.00195 0.00000 0.00436 0.00447 2.68437 R18 2.89877 0.00207 0.00000 0.01010 0.00989 2.90866 R19 2.71026 -0.00318 0.00000 -0.01033 -0.01033 2.69993 R20 2.06842 -0.00002 0.00000 0.00095 0.00095 2.06937 R21 1.83860 0.00208 0.00000 0.00085 0.00085 1.83945 R22 2.68532 -0.00684 0.00000 -0.01484 -0.01484 2.67048 R23 2.07264 0.00258 0.00000 0.00574 0.00574 2.07839 R24 1.83199 -0.00094 0.00000 -0.00076 -0.00076 1.83123 R25 1.83822 -0.00078 0.00000 -0.00093 -0.00093 1.83729 A1 1.77309 -0.00348 0.00000 -0.01773 -0.01787 1.75522 A2 1.79760 -0.00238 0.00000 -0.01368 -0.01386 1.78374 A3 2.05259 0.00374 0.00000 0.02077 0.02078 2.07336 A4 1.85536 -0.00193 0.00000 -0.01106 -0.01123 1.84413 A5 1.99776 -0.00004 0.00000 0.00231 0.00238 2.00014 A6 1.96296 0.00297 0.00000 0.01331 0.01330 1.97626 A7 2.05643 0.00369 0.00000 -0.01033 -0.01033 2.04611 A8 2.02153 -0.00515 0.00000 -0.04901 -0.04901 1.97252 A9 1.92140 -0.00257 0.00000 -0.02487 -0.02487 1.89653 A10 1.91811 -0.00375 0.00000 -0.01707 -0.01707 1.90104 A11 1.91030 0.00050 0.00000 -0.00729 -0.00733 1.90297 A12 1.90062 0.00103 0.00000 0.00292 0.00300 1.90362 A13 1.90822 0.00083 0.00000 0.00440 0.00427 1.91249 A14 1.90435 0.00218 0.00000 0.01425 0.01423 1.91858 A15 1.92222 -0.00081 0.00000 0.00274 0.00265 1.92487 A16 1.96412 0.00034 0.00000 0.00258 0.00277 1.96689 A17 1.94380 -0.00218 0.00000 -0.01555 -0.01544 1.92837 A18 1.90608 0.00062 0.00000 0.00319 0.00315 1.90923 A19 1.82701 0.00111 0.00000 -0.00207 -0.00246 1.82455 A20 1.91367 -0.00086 0.00000 -0.00625 -0.00627 1.90740 A21 1.90747 0.00100 0.00000 0.01850 0.01863 1.92609 A22 1.80305 -0.00133 0.00000 -0.01333 -0.01418 1.78886 A23 2.01092 -0.00252 0.00000 -0.02897 -0.02850 1.98242 A24 1.92097 -0.00030 0.00000 -0.00856 -0.00824 1.91274 A25 1.98524 0.00286 0.00000 0.01461 0.01435 1.99960 A26 1.87598 0.00088 0.00000 0.01824 0.01819 1.89417 A27 1.86409 0.00055 0.00000 0.01956 0.01888 1.88297 A28 1.91810 0.00199 0.00000 0.00874 0.00813 1.92622 A29 1.81774 -0.00080 0.00000 -0.00960 -0.01062 1.80712 A30 1.86202 0.00121 0.00000 0.00418 0.00427 1.86629 A31 1.94997 0.00014 0.00000 0.00666 0.00689 1.95686 A32 1.98287 -0.00143 0.00000 -0.01059 -0.01034 1.97253 A33 1.93038 -0.00067 0.00000 -0.01061 -0.01024 1.92014 A34 1.91828 0.00149 0.00000 0.01917 0.01887 1.93715 A35 1.82921 0.00290 0.00000 0.02346 0.02346 1.85267 A36 1.88668 -0.00138 0.00000 -0.00697 -0.00780 1.87889 A37 1.92585 -0.00104 0.00000 -0.00615 -0.00600 1.91985 A38 1.88410 0.00155 0.00000 0.00840 0.00857 1.89267 A39 1.87890 0.00261 0.00000 0.01173 0.01212 1.89102 A40 1.97437 -0.00310 0.00000 -0.02355 -0.02352 1.95085 A41 1.91397 0.00128 0.00000 0.01599 0.01596 1.92992 A42 1.89606 0.00027 0.00000 -0.00032 -0.00032 1.89574 A43 1.83862 0.00453 0.00000 0.02051 0.02051 1.85913 D1 -3.06282 -0.00154 0.00000 -0.01909 -0.01893 -3.08175 D2 1.30112 0.00235 0.00000 0.00255 0.00244 1.30355 D3 -0.86804 -0.00200 0.00000 -0.01708 -0.01713 -0.88517 D4 -0.70636 0.00208 0.00000 0.00126 0.00117 -0.70519 D5 1.16825 -0.00238 0.00000 -0.02357 -0.02346 1.14479 D6 -2.93697 -0.00004 0.00000 -0.01325 -0.01326 -2.95022 D7 -2.45926 -0.00380 0.00000 -0.04321 -0.04312 -2.50238 D8 1.96689 0.00151 0.00000 -0.01513 -0.01523 1.95167 D9 -0.23233 0.00099 0.00000 -0.01887 -0.01886 -0.25119 D10 -3.13210 -0.00076 0.00000 -0.00859 -0.00854 -3.14063 D11 1.05526 0.00022 0.00000 0.00108 0.00101 1.05627 D12 -1.04697 0.00028 0.00000 0.00037 0.00039 -1.04658 D13 -3.03891 0.00070 0.00000 -0.00210 -0.00222 -3.04113 D14 1.19885 0.00054 0.00000 0.00922 0.00931 1.20815 D15 -0.90947 0.00027 0.00000 -0.00607 -0.00612 -0.91559 D16 -0.94182 -0.00048 0.00000 -0.01884 -0.01896 -0.96077 D17 -2.98725 -0.00064 0.00000 -0.00752 -0.00743 -2.99468 D18 1.18762 -0.00091 0.00000 -0.02281 -0.02285 1.16477 D19 1.16144 0.00037 0.00000 -0.00410 -0.00415 1.15729 D20 -0.88399 0.00021 0.00000 0.00722 0.00738 -0.87661 D21 -2.99231 -0.00006 0.00000 -0.00807 -0.00804 -3.00035 D22 -2.66238 0.00124 0.00000 -0.02490 -0.02476 -2.68714 D23 1.44500 0.00015 0.00000 -0.01579 -0.01585 1.42915 D24 -0.66355 0.00144 0.00000 -0.01443 -0.01456 -0.67811 D25 -0.54876 -0.00052 0.00000 -0.04373 -0.04355 -0.59231 D26 -2.72456 -0.00161 0.00000 -0.03462 -0.03464 -2.75920 D27 1.45008 -0.00032 0.00000 -0.03326 -0.03336 1.41672 D28 1.49567 0.00083 0.00000 -0.02629 -0.02620 1.46947 D29 -0.68013 -0.00026 0.00000 -0.01718 -0.01729 -0.69742 D30 -2.78868 0.00103 0.00000 -0.01581 -0.01600 -2.80468 D31 2.62389 0.00068 0.00000 -0.00805 -0.00808 2.61580 D32 0.49689 0.00078 0.00000 -0.00129 -0.00153 0.49535 D33 -1.55179 0.00072 0.00000 -0.00174 -0.00183 -1.55363 D34 0.39999 0.00118 0.00000 0.07156 0.07147 0.47147 D35 -1.70222 0.00265 0.00000 0.08649 0.08653 -1.61569 D36 2.48413 -0.00002 0.00000 0.05657 0.05642 2.54055 D37 2.59241 -0.00118 0.00000 0.03475 0.03450 2.62691 D38 0.49020 0.00028 0.00000 0.04968 0.04955 0.53975 D39 -1.60664 -0.00239 0.00000 0.01976 0.01945 -1.58719 D40 -1.63099 0.00178 0.00000 0.07982 0.07997 -1.55102 D41 2.54998 0.00324 0.00000 0.09474 0.09502 2.64501 D42 0.45315 0.00057 0.00000 0.06482 0.06492 0.51807 D43 1.68260 -0.00065 0.00000 -0.02367 -0.02398 1.65862 D44 -0.39470 0.00083 0.00000 0.00495 0.00549 -0.38921 D45 -2.46132 -0.00228 0.00000 -0.03909 -0.03932 -2.50064 D46 -0.23950 0.00123 0.00000 0.05215 0.05248 -0.18703 D47 -2.28992 -0.00052 0.00000 0.04556 0.04580 -2.24412 D48 1.90194 -0.00242 0.00000 0.02456 0.02458 1.92653 D49 -0.12105 -0.00135 0.00000 -0.07742 -0.07717 -0.19822 D50 1.95934 -0.00190 0.00000 -0.08205 -0.08193 1.87742 D51 -2.20638 -0.00044 0.00000 -0.06869 -0.06855 -2.27494 D52 1.89795 -0.00109 0.00000 -0.08343 -0.08336 1.81459 D53 -2.30485 -0.00163 0.00000 -0.08806 -0.08811 -2.39295 D54 -0.18739 -0.00018 0.00000 -0.07470 -0.07474 -0.26212 D55 -2.21842 -0.00070 0.00000 -0.07430 -0.07411 -2.29254 D56 -0.13803 -0.00125 0.00000 -0.07893 -0.07887 -0.21690 D57 1.97943 0.00020 0.00000 -0.06557 -0.06549 1.91393 D58 -2.96744 -0.00054 0.00000 0.00331 0.00277 -2.96467 D59 1.32303 0.00043 0.00000 0.01794 0.01837 1.34140 D60 -0.85033 0.00121 0.00000 0.02483 0.02495 -0.82538 D61 -0.79864 -0.00111 0.00000 -0.00125 -0.00161 -0.80025 D62 -2.85385 -0.00040 0.00000 0.00366 0.00403 -2.84982 D63 1.27457 0.00095 0.00000 0.01523 0.01522 1.28979 Item Value Threshold Converged? Maximum Force 0.022033 0.002500 NO RMS Force 0.003393 0.001667 NO Maximum Displacement 0.258675 0.010000 NO RMS Displacement 0.054462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603437 0.000000 3 O 1.615301 2.475912 0.000000 4 O 1.643055 2.526695 2.596482 0.000000 5 O 1.470736 2.646863 2.598098 2.601741 0.000000 6 C 2.612191 1.455062 3.857275 3.162562 3.176514 7 C 3.914512 2.413315 4.855094 4.440786 4.589859 8 C 5.147143 3.801422 6.272889 5.546900 5.561605 9 O 4.406222 2.923988 5.141397 4.547792 5.399038 10 C 6.263654 4.785158 7.205736 6.528748 6.890935 11 O 5.662479 4.432566 6.793697 6.338154 5.768470 12 C 5.807334 4.313717 6.550257 5.886366 6.726479 13 O 6.973697 5.429265 7.756957 7.497017 7.539585 14 O 6.435360 5.110612 7.254739 6.154939 7.395936 15 H 2.182171 2.524094 0.965772 2.840269 3.420394 16 H 2.154159 3.290835 3.163317 0.963247 2.584214 17 H 2.851464 2.086187 4.193733 3.664776 2.879858 18 H 2.847934 2.087126 4.233117 2.799584 3.440669 19 H 4.135842 2.595942 4.817554 4.980872 4.764407 20 H 5.179944 4.045777 6.482019 5.319576 5.516942 21 H 7.041285 5.645107 8.083986 7.135594 7.621029 22 H 6.328405 4.989334 7.315744 7.073919 6.509271 23 H 6.353348 4.808177 6.867010 6.536640 7.355235 24 H 7.816740 6.251365 8.544863 8.259297 8.451603 25 H 6.194831 4.965280 6.891384 5.763703 7.287963 6 7 8 9 10 6 C 0.000000 7 C 1.510461 0.000000 8 C 2.540236 1.541128 0.000000 9 O 2.417389 1.431382 2.351908 0.000000 10 C 3.742416 2.402949 1.540155 2.390186 0.000000 11 O 3.215006 2.471692 1.411790 3.605283 2.484624 12 C 3.613715 2.341329 2.418936 1.420505 1.539195 13 O 4.540911 3.091786 2.386421 3.288566 1.428740 14 O 4.365880 3.399390 3.278854 2.321194 2.394891 15 H 3.961588 4.730020 6.224954 4.773367 6.972992 16 H 3.745465 5.131093 6.093623 5.345385 7.174304 17 H 1.093981 2.141419 2.741125 3.354041 4.176433 18 H 1.094611 2.146313 2.836505 2.603308 3.944288 19 H 2.142529 1.098648 2.168075 2.085663 2.833021 20 H 2.641393 2.171414 1.097860 2.774192 2.156842 21 H 4.491850 3.322076 2.200310 3.198325 1.095063 22 H 3.913149 2.896001 1.924875 3.872731 2.410130 23 H 4.352590 3.000295 3.254419 2.053276 2.198809 24 H 5.405098 3.930740 3.234119 3.866006 1.965805 25 H 4.451803 3.676133 3.904538 2.376964 3.215353 11 12 13 14 15 11 O 0.000000 12 C 3.663399 0.000000 13 O 2.640800 2.475920 0.000000 14 O 4.612565 1.413155 3.546546 0.000000 15 H 6.880771 6.147832 7.513141 6.828191 0.000000 16 H 6.797582 6.644017 8.182016 6.844369 3.586400 17 H 2.927542 4.393533 4.820018 5.202501 4.506887 18 H 3.727056 3.713537 5.004702 4.108999 4.324193 19 H 2.605341 2.848458 3.003325 4.128214 4.676158 20 H 2.037282 2.884607 3.281324 3.300340 6.496907 21 H 3.028106 2.173045 2.088383 2.392998 7.866247 22 H 0.973393 3.691309 2.031970 4.754027 7.327449 23 H 4.310905 1.099834 2.541122 2.073436 6.357155 24 H 3.545991 2.781008 0.969047 3.633961 8.231041 25 H 5.289240 1.929679 4.320773 0.972251 6.387060 16 17 18 19 20 16 H 0.000000 17 H 4.047310 0.000000 18 H 3.283216 1.795926 0.000000 19 H 5.709574 2.513611 3.049498 0.000000 20 H 5.744826 2.815219 2.522042 3.054866 0.000000 21 H 7.711401 4.884493 4.482192 3.883661 2.360945 22 H 7.601725 3.718330 4.508668 2.759641 2.758816 23 H 7.364987 5.137792 4.601818 3.156745 3.896985 24 H 8.968488 5.751923 5.795917 3.864748 4.012160 25 H 6.488627 5.408513 4.121065 4.404219 3.897529 21 22 23 24 25 21 H 0.000000 22 H 2.998119 0.000000 23 H 2.863696 4.125424 0.000000 24 H 2.270125 2.897135 2.608976 0.000000 25 H 3.344544 5.487199 2.388972 4.434115 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.036971 -0.082931 0.039967 2 8 0 1.511907 0.003452 0.527540 3 8 0 3.800838 0.445624 1.361456 4 8 0 3.124831 1.147672 -1.045173 5 8 0 3.540445 -1.359660 -0.488749 6 6 0 0.490839 -0.476095 -0.391515 7 6 0 -0.865363 -0.307335 0.251702 8 6 0 -2.002714 -0.918476 -0.589735 9 8 0 -1.201200 1.080176 0.356012 10 6 0 -3.223700 -0.087341 -0.153290 11 8 0 -2.148419 -2.311855 -0.415329 12 6 0 -2.608967 1.254955 0.281990 13 8 0 -3.844049 -0.792899 0.923117 14 8 0 -2.924704 2.226332 -0.694608 15 1 0 3.351747 1.187933 1.785731 16 1 0 3.698890 0.878732 -1.770412 17 1 0 0.668120 -1.535159 -0.600678 18 1 0 0.540113 0.106900 -1.316643 19 1 0 -0.858186 -0.774618 1.245997 20 1 0 -1.814941 -0.729787 -1.654833 21 1 0 -3.928954 0.072509 -0.975620 22 1 0 -2.836124 -2.429312 0.263464 23 1 0 -2.973096 1.568789 1.271208 24 1 0 -4.700357 -0.379963 1.110927 25 1 0 -2.319533 2.972959 -0.547679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318828 0.2743071 0.2477976 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1145.7652338245 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33067449 A.U. after 12 cycles Convg = 0.4380D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008956548 RMS 0.001668031 Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.59D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00192 0.00291 0.00574 0.00823 0.01343 Eigenvalues --- 0.01358 0.02488 0.03111 0.03597 0.03877 Eigenvalues --- 0.04384 0.04995 0.05195 0.05283 0.05491 Eigenvalues --- 0.05522 0.05750 0.05798 0.06113 0.06200 Eigenvalues --- 0.06622 0.06741 0.07877 0.09064 0.10640 Eigenvalues --- 0.11646 0.13445 0.13862 0.14253 0.14353 Eigenvalues --- 0.14545 0.15674 0.15918 0.16044 0.16113 Eigenvalues --- 0.17038 0.17859 0.18053 0.19733 0.20791 Eigenvalues --- 0.21504 0.22095 0.22268 0.25563 0.27619 Eigenvalues --- 0.28106 0.29005 0.30086 0.34024 0.34206 Eigenvalues --- 0.34261 0.34341 0.34383 0.34752 0.38427 Eigenvalues --- 0.39119 0.40138 0.41742 0.43109 0.50303 Eigenvalues --- 0.51379 0.51594 0.52626 0.64273 0.76466 Eigenvalues --- 0.78249 0.91854 0.99908 1.026101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.920 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.33471 -0.33471 Cosine: 0.920 > 0.500 Length: 1.088 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.08791381 RMS(Int)= 0.00453848 Iteration 2 RMS(Cart)= 0.00520609 RMS(Int)= 0.00057150 Iteration 3 RMS(Cart)= 0.00004261 RMS(Int)= 0.00057063 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03006 0.00231 0.00709 -0.00027 0.00682 3.03688 R2 3.05248 -0.00616 0.00548 -0.00570 -0.00022 3.05226 R3 3.10492 -0.00896 0.00555 -0.00473 0.00082 3.10574 R4 2.77929 0.00446 0.00048 0.00156 0.00204 2.78133 R5 2.74967 -0.00336 0.00285 -0.00239 0.00046 2.75013 R6 1.82504 0.00562 0.00485 0.00171 0.00656 1.83160 R7 1.82027 0.00830 0.00651 0.00298 0.00948 1.82976 R8 2.85436 -0.00036 -0.00089 0.00064 -0.00024 2.85411 R9 2.06732 0.00027 -0.00040 0.00045 0.00005 2.06737 R10 2.06852 0.00040 -0.00005 0.00035 0.00030 2.06882 R11 2.91231 0.00060 -0.00137 0.00257 0.00150 2.91381 R12 2.70492 0.00004 -0.00071 0.00045 0.00052 2.70544 R13 2.07614 0.00053 0.00112 0.00041 0.00154 2.07768 R14 2.91047 0.00044 0.00634 -0.00677 -0.00098 2.90949 R15 2.66790 -0.00418 -0.00395 -0.00425 -0.00820 2.65970 R16 2.07465 -0.00067 0.00114 -0.00257 -0.00143 2.07323 R17 2.68437 0.00092 0.00112 0.00234 0.00366 2.68803 R18 2.90866 0.00068 0.00248 -0.00069 0.00111 2.90977 R19 2.69993 -0.00203 -0.00259 -0.00152 -0.00411 2.69582 R20 2.06937 0.00008 0.00024 -0.00051 -0.00027 2.06910 R21 1.83945 0.00093 0.00021 0.00097 0.00118 1.84063 R22 2.67048 -0.00469 -0.00372 -0.00350 -0.00722 2.66326 R23 2.07839 0.00088 0.00144 0.00020 0.00164 2.08003 R24 1.83123 -0.00056 -0.00019 -0.00078 -0.00097 1.83026 R25 1.83729 -0.00088 -0.00023 -0.00068 -0.00092 1.83637 A1 1.75522 -0.00119 -0.00447 -0.00413 -0.00863 1.74659 A2 1.78374 -0.00106 -0.00347 0.00457 0.00104 1.78478 A3 2.07336 0.00123 0.00520 -0.00051 0.00469 2.07806 A4 1.84413 -0.00003 -0.00281 0.00029 -0.00257 1.84156 A5 2.00014 -0.00028 0.00060 0.00343 0.00405 2.00418 A6 1.97626 0.00098 0.00333 -0.00347 -0.00015 1.97612 A7 2.04611 0.00445 -0.00258 0.00433 0.00174 2.04785 A8 1.97252 -0.00182 -0.01227 -0.00380 -0.01607 1.95645 A9 1.89653 -0.00002 -0.00623 -0.00317 -0.00940 1.88713 A10 1.90104 -0.00089 -0.00427 0.00015 -0.00412 1.89692 A11 1.90297 0.00030 -0.00184 0.00007 -0.00178 1.90119 A12 1.90362 0.00021 0.00075 0.00010 0.00088 1.90450 A13 1.91249 0.00009 0.00107 0.00067 0.00170 1.91419 A14 1.91858 0.00057 0.00356 -0.00011 0.00344 1.92203 A15 1.92487 -0.00029 0.00066 -0.00087 -0.00024 1.92463 A16 1.96689 0.00020 0.00069 0.00170 0.00292 1.96981 A17 1.92837 -0.00066 -0.00386 0.00077 -0.00270 1.92567 A18 1.90923 0.00013 0.00079 -0.00113 -0.00051 1.90872 A19 1.82455 0.00079 -0.00062 -0.00335 -0.00482 1.81972 A20 1.90740 -0.00036 -0.00157 0.00329 0.00168 1.90908 A21 1.92609 -0.00009 0.00466 -0.00134 0.00345 1.92954 A22 1.78886 -0.00061 -0.00355 -0.01465 -0.02033 1.76854 A23 1.98242 0.00091 -0.00713 0.01650 0.01029 1.99272 A24 1.91274 -0.00008 -0.00206 0.00382 0.00214 1.91488 A25 1.99960 -0.00052 0.00359 -0.00712 -0.00281 1.99679 A26 1.89417 0.00038 0.00455 0.00670 0.01163 1.90580 A27 1.88297 -0.00009 0.00473 -0.00500 -0.00087 1.88210 A28 1.92622 -0.00057 0.00203 -0.00009 -0.00019 1.92604 A29 1.80712 0.00026 -0.00266 -0.01027 -0.01592 1.79120 A30 1.86629 -0.00155 0.00107 -0.01931 -0.01759 1.84870 A31 1.95686 0.00033 0.00172 0.00885 0.01152 1.96837 A32 1.97253 0.00027 -0.00259 -0.00371 -0.00606 1.96647 A33 1.92014 -0.00027 -0.00256 0.01225 0.01072 1.93086 A34 1.93715 0.00089 0.00472 0.01012 0.01430 1.95145 A35 1.85267 -0.00140 0.00587 -0.00611 -0.00024 1.85243 A36 1.87889 0.00001 -0.00195 -0.00293 -0.00729 1.87160 A37 1.91985 0.00022 -0.00150 0.00007 -0.00077 1.91908 A38 1.89267 -0.00013 0.00215 0.00039 0.00325 1.89593 A39 1.89102 -0.00009 0.00303 0.00095 0.00475 1.89577 A40 1.95085 -0.00074 -0.00589 -0.00191 -0.00734 1.94352 A41 1.92992 0.00072 0.00399 0.00327 0.00694 1.93687 A42 1.89574 0.00030 -0.00008 0.00128 0.00120 1.89695 A43 1.85913 0.00084 0.00514 -0.00186 0.00327 1.86240 D1 -3.08175 -0.00048 -0.00474 0.02129 0.01659 -3.06516 D2 1.30355 0.00018 0.00061 0.02095 0.02154 1.32509 D3 -0.88517 -0.00104 -0.00429 0.02208 0.01777 -0.86740 D4 -0.70519 0.00063 0.00029 0.04412 0.04438 -0.66081 D5 1.14479 -0.00093 -0.00587 0.04768 0.04185 1.18663 D6 -2.95022 0.00013 -0.00332 0.04572 0.04240 -2.90782 D7 -2.50238 -0.00142 -0.01079 0.08058 0.06980 -2.43258 D8 1.95167 0.00025 -0.00381 0.08336 0.07953 2.03120 D9 -0.25119 -0.00003 -0.00472 0.08108 0.07637 -0.17482 D10 -3.14063 -0.00026 -0.00214 -0.00485 -0.00697 3.13558 D11 1.05627 -0.00002 0.00025 -0.00579 -0.00556 1.05071 D12 -1.04658 0.00003 0.00010 -0.00483 -0.00473 -1.05131 D13 -3.04113 0.00038 -0.00056 -0.00258 -0.00336 -3.04449 D14 1.20815 -0.00030 0.00233 0.00005 0.00262 1.21077 D15 -0.91559 0.00014 -0.00153 0.00196 0.00039 -0.91520 D16 -0.96077 0.00026 -0.00475 -0.00201 -0.00698 -0.96775 D17 -2.99468 -0.00041 -0.00186 0.00062 -0.00100 -2.99568 D18 1.16477 0.00003 -0.00572 0.00253 -0.00323 1.16154 D19 1.15729 0.00032 -0.00104 -0.00273 -0.00397 1.15332 D20 -0.87661 -0.00036 0.00185 -0.00011 0.00201 -0.87460 D21 -3.00035 0.00009 -0.00201 0.00181 -0.00022 -3.00057 D22 -2.68714 -0.00008 -0.00620 -0.04527 -0.05126 -2.73840 D23 1.42915 0.00046 -0.00397 -0.03589 -0.03978 1.38937 D24 -0.67811 0.00002 -0.00364 -0.04335 -0.04724 -0.72535 D25 -0.59231 -0.00027 -0.01090 -0.04553 -0.05600 -0.64831 D26 -2.75920 0.00027 -0.00867 -0.03616 -0.04453 -2.80373 D27 1.41672 -0.00017 -0.00835 -0.04361 -0.05198 1.36474 D28 1.46947 -0.00012 -0.00656 -0.04730 -0.05377 1.41570 D29 -0.69742 0.00041 -0.00433 -0.03793 -0.04230 -0.73972 D30 -2.80468 -0.00002 -0.00401 -0.04538 -0.04975 -2.85444 D31 2.61580 0.00047 -0.00202 -0.02342 -0.02561 2.59020 D32 0.49535 0.00011 -0.00038 -0.02385 -0.02479 0.47056 D33 -1.55363 0.00014 -0.00046 -0.02521 -0.02575 -1.57938 D34 0.47147 0.00009 0.01789 0.09013 0.10760 0.57907 D35 -1.61569 0.00036 0.02166 0.10803 0.12939 -1.48630 D36 2.54055 0.00009 0.01412 0.10297 0.11648 2.65703 D37 2.62691 0.00050 0.00864 0.09632 0.10479 2.73170 D38 0.53975 0.00076 0.01240 0.11422 0.12658 0.66633 D39 -1.58719 0.00049 0.00487 0.10916 0.11366 -1.47353 D40 -1.55102 0.00032 0.02002 0.09010 0.11032 -1.44070 D41 2.64501 0.00059 0.02379 0.10800 0.13211 2.77712 D42 0.51807 0.00031 0.01625 0.10294 0.11920 0.63726 D43 1.65862 -0.00109 -0.00600 -0.19718 -0.20394 1.45468 D44 -0.38921 -0.00058 0.00138 -0.18489 -0.18269 -0.57189 D45 -2.50064 -0.00067 -0.00984 -0.18518 -0.19509 -2.69573 D46 -0.18703 0.00019 0.01314 0.08360 0.09691 -0.09012 D47 -2.24412 0.00017 0.01146 0.08412 0.09586 -2.14826 D48 1.92653 -0.00077 0.00615 0.07983 0.08576 2.01228 D49 -0.19822 -0.00027 -0.01932 -0.10797 -0.12714 -0.32536 D50 1.87742 -0.00005 -0.02051 -0.10900 -0.12952 1.74789 D51 -2.27494 0.00032 -0.01716 -0.10548 -0.12233 -2.39726 D52 1.81459 -0.00183 -0.02087 -0.13854 -0.15953 1.65506 D53 -2.39295 -0.00161 -0.02206 -0.13957 -0.16191 -2.55487 D54 -0.26212 -0.00124 -0.01871 -0.13605 -0.15472 -0.41684 D55 -2.29254 -0.00067 -0.01855 -0.11857 -0.13685 -2.42939 D56 -0.21690 -0.00045 -0.01974 -0.11959 -0.13923 -0.35613 D57 1.91393 -0.00009 -0.01639 -0.11608 -0.13204 1.78190 D58 -2.96467 0.00020 0.00069 0.02265 0.02209 -2.94258 D59 1.34140 0.00068 0.00460 0.04835 0.05419 1.39559 D60 -0.82538 0.00014 0.00625 0.02712 0.03337 -0.79201 D61 -0.80025 -0.00022 -0.00040 0.02023 0.01873 -0.78152 D62 -2.84982 -0.00030 0.00101 0.02316 0.02518 -2.82463 D63 1.28979 0.00022 0.00381 0.02282 0.02671 1.31650 Item Value Threshold Converged? Maximum Force 0.008957 0.002500 NO RMS Force 0.001668 0.001667 NO Maximum Displacement 0.366054 0.010000 NO RMS Displacement 0.088793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607046 0.000000 3 O 1.615186 2.469683 0.000000 4 O 1.643488 2.530879 2.594206 0.000000 5 O 1.471816 2.654593 2.602251 2.602865 0.000000 6 C 2.616915 1.455305 3.852587 3.182348 3.180645 7 C 3.916220 2.409848 4.842758 4.456711 4.593606 8 C 5.154213 3.801576 6.265081 5.573311 5.570566 9 O 4.407113 2.918827 5.133507 4.557446 5.400425 10 C 6.259902 4.766608 7.174872 6.561968 6.889324 11 O 5.655308 4.429269 6.778855 6.344223 5.758219 12 C 5.807680 4.311101 6.546744 5.891267 6.725443 13 O 6.824980 5.267884 7.556736 7.399062 7.405267 14 O 6.401855 5.079006 7.246058 6.129654 7.339047 15 H 2.173945 2.485518 0.969242 2.846340 3.416651 16 H 2.151436 3.276011 3.192247 0.968266 2.569198 17 H 2.851934 2.085133 4.182379 3.684352 2.881269 18 H 2.855429 2.088093 4.237805 2.828161 3.441556 19 H 4.132973 2.591055 4.795275 4.989033 4.767275 20 H 5.210801 4.061178 6.496812 5.364472 5.558501 21 H 7.107955 5.684712 8.118168 7.262630 7.683222 22 H 6.183043 4.849012 7.140404 6.979297 6.357354 23 H 6.375115 4.832896 6.882805 6.537875 7.387253 24 H 7.689259 6.110660 8.359674 8.193587 8.333002 25 H 6.143221 4.924155 6.883558 5.700138 7.208445 6 7 8 9 10 6 C 0.000000 7 C 1.510332 0.000000 8 C 2.543255 1.541922 0.000000 9 O 2.415244 1.431656 2.348375 0.000000 10 C 3.740494 2.383436 1.539638 2.385821 0.000000 11 O 3.202816 2.477070 1.407451 3.611314 2.478366 12 C 3.606971 2.342989 2.403745 1.422442 1.539782 13 O 4.428210 2.967832 2.368693 3.191391 1.426565 14 O 4.301933 3.356271 3.187459 2.319033 2.396436 15 H 3.927741 4.681216 6.181000 4.734563 6.903746 16 H 3.722552 5.108966 6.073453 5.322696 7.170669 17 H 1.094006 2.142561 2.749315 3.353469 4.173824 18 H 1.094772 2.148811 2.841019 2.602789 3.968772 19 H 2.142651 1.099462 2.170613 2.088960 2.784205 20 H 2.663903 2.173122 1.097105 2.744897 2.164441 21 H 4.547583 3.338111 2.207884 3.242174 1.094921 22 H 3.797055 2.807755 1.921362 3.834788 2.447717 23 H 4.376780 3.041050 3.280153 2.057947 2.194727 24 H 5.315788 3.829570 3.218607 3.797939 1.964313 25 H 4.367006 3.628664 3.808442 2.369441 3.214086 11 12 13 14 15 11 O 0.000000 12 C 3.670669 0.000000 13 O 2.659603 2.469671 0.000000 14 O 4.526761 1.409336 3.590847 0.000000 15 H 6.831753 6.114947 7.266746 6.813865 0.000000 16 H 6.750751 6.610821 8.058769 6.766842 3.627567 17 H 2.913332 4.389271 4.715475 5.127071 4.466338 18 H 3.704709 3.699994 4.937214 4.028289 4.309684 19 H 2.631185 2.865179 2.814368 4.114062 4.611062 20 H 2.032359 2.816240 3.295963 3.121570 6.474054 21 H 2.981337 2.181242 2.096324 2.431378 7.863433 22 H 0.974019 3.726235 2.087494 4.751438 7.121075 23 H 4.385835 1.100703 2.553074 2.075647 6.335174 24 H 3.540582 2.799391 0.968534 3.747581 8.000733 25 H 5.201368 1.928218 4.345750 0.971766 6.386112 16 17 18 19 20 16 H 0.000000 17 H 4.022226 0.000000 18 H 3.258372 1.795929 0.000000 19 H 5.687556 2.513669 3.051751 0.000000 20 H 5.741910 2.860352 2.539556 3.062872 0.000000 21 H 7.802334 4.928177 4.586005 3.847176 2.411126 22 H 7.464363 3.583675 4.428260 2.633176 2.790413 23 H 7.335877 5.175354 4.602266 3.232054 3.856528 24 H 8.879445 5.661889 5.759715 3.690037 4.032801 25 H 6.371662 5.313487 3.999476 4.401004 3.701618 21 22 23 24 25 21 H 0.000000 22 H 3.021637 0.000000 23 H 2.820140 4.223187 0.000000 24 H 2.271619 2.934041 2.613578 0.000000 25 H 3.384616 5.468575 2.403948 4.532057 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.022467 -0.083842 0.040282 2 8 0 1.490884 -0.005102 0.520541 3 8 0 3.767846 0.379833 1.396100 4 8 0 3.133730 1.197561 -0.982791 5 8 0 3.525145 -1.337934 -0.543509 6 6 0 0.472550 -0.453465 -0.417479 7 6 0 -0.882882 -0.303771 0.231748 8 6 0 -2.025885 -0.879563 -0.628212 9 8 0 -1.214437 1.081322 0.377445 10 6 0 -3.236160 -0.097954 -0.085254 11 8 0 -2.155655 -2.278956 -0.552196 12 6 0 -2.621091 1.266668 0.275893 13 8 0 -3.685639 -0.819038 1.060650 14 8 0 -2.912599 2.179337 -0.757686 15 1 0 3.282927 1.080995 1.857245 16 1 0 3.663475 0.927709 -1.747048 17 1 0 0.651071 -1.505415 -0.659099 18 1 0 0.525671 0.158234 -1.323861 19 1 0 -0.875321 -0.803947 1.210821 20 1 0 -1.867342 -0.613460 -1.680683 21 1 0 -4.031433 0.021830 -0.828250 22 1 0 -2.682455 -2.458949 0.247052 23 1 0 -2.998185 1.632975 1.242933 24 1 0 -4.548290 -0.469556 1.328518 25 1 0 -2.290520 2.919536 -0.660469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210761 0.2768880 0.2518288 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1148.2710298323 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33206843 A.U. after 12 cycles Convg = 0.3686D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008954576 RMS 0.001256299 Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00290 0.00578 0.00900 0.01337 Eigenvalues --- 0.01351 0.02485 0.03078 0.03648 0.03866 Eigenvalues --- 0.04373 0.05136 0.05183 0.05325 0.05507 Eigenvalues --- 0.05548 0.05750 0.05789 0.06149 0.06331 Eigenvalues --- 0.06625 0.06998 0.07952 0.09182 0.10411 Eigenvalues --- 0.11643 0.13816 0.13847 0.14187 0.14293 Eigenvalues --- 0.14509 0.15673 0.15830 0.16059 0.16105 Eigenvalues --- 0.17130 0.17883 0.18059 0.19518 0.20660 Eigenvalues --- 0.21525 0.22052 0.22240 0.24439 0.27177 Eigenvalues --- 0.27950 0.28189 0.30310 0.34055 0.34168 Eigenvalues --- 0.34263 0.34339 0.34409 0.34660 0.37937 Eigenvalues --- 0.38931 0.39980 0.41555 0.43109 0.44080 Eigenvalues --- 0.51348 0.51442 0.52434 0.63437 0.74704 Eigenvalues --- 0.77748 0.91019 1.00086 1.019321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.466 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05023780 RMS(Int)= 0.00092366 Iteration 2 RMS(Cart)= 0.00131458 RMS(Int)= 0.00016936 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00016936 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03688 0.00070 0.00000 -0.00393 -0.00393 3.03295 R2 3.05226 -0.00557 0.00000 -0.01915 -0.01915 3.03311 R3 3.10574 -0.00895 0.00000 -0.02483 -0.02483 3.08091 R4 2.78133 0.00317 0.00000 0.00511 0.00511 2.78644 R5 2.75013 -0.00327 0.00000 -0.01470 -0.01470 2.73543 R6 1.83160 0.00252 0.00000 0.00503 0.00503 1.83663 R7 1.82976 0.00347 0.00000 0.00831 0.00831 1.83806 R8 2.85411 -0.00028 0.00000 -0.00021 -0.00021 2.85390 R9 2.06737 0.00026 0.00000 0.00126 0.00126 2.06863 R10 2.06882 0.00031 0.00000 0.00155 0.00155 2.07037 R11 2.91381 0.00090 0.00000 0.00275 0.00291 2.91672 R12 2.70544 0.00013 0.00000 0.00141 0.00152 2.70696 R13 2.07768 -0.00016 0.00000 0.00013 0.00013 2.07781 R14 2.90949 0.00004 0.00000 -0.00000 -0.00000 2.90949 R15 2.65970 -0.00212 0.00000 -0.00796 -0.00796 2.65174 R16 2.07323 -0.00101 0.00000 -0.00273 -0.00273 2.07050 R17 2.68803 0.00071 0.00000 0.00512 0.00502 2.69304 R18 2.90977 -0.00060 0.00000 -0.00287 -0.00305 2.90672 R19 2.69582 -0.00067 0.00000 -0.00389 -0.00389 2.69193 R20 2.06910 0.00014 0.00000 0.00051 0.00051 2.06961 R21 1.84063 -0.00003 0.00000 -0.00039 -0.00039 1.84024 R22 2.66326 -0.00262 0.00000 -0.01158 -0.01158 2.65168 R23 2.08003 0.00026 0.00000 0.00178 0.00178 2.08181 R24 1.83026 -0.00004 0.00000 -0.00006 -0.00006 1.83020 R25 1.83637 -0.00066 0.00000 -0.00181 -0.00181 1.83456 A1 1.74659 -0.00043 0.00000 -0.00538 -0.00538 1.74121 A2 1.78478 -0.00016 0.00000 0.00297 0.00296 1.78773 A3 2.07806 0.00016 0.00000 0.00011 0.00010 2.07816 A4 1.84156 -0.00014 0.00000 -0.00196 -0.00196 1.83961 A5 2.00418 -0.00005 0.00000 0.00079 0.00078 2.00497 A6 1.97612 0.00050 0.00000 0.00270 0.00270 1.97881 A7 2.04785 0.00420 0.00000 0.02743 0.02743 2.07528 A8 1.95645 -0.00025 0.00000 -0.00121 -0.00121 1.95524 A9 1.88713 0.00099 0.00000 0.00859 0.00859 1.89572 A10 1.89692 -0.00029 0.00000 -0.00116 -0.00116 1.89576 A11 1.90119 0.00039 0.00000 0.00484 0.00484 1.90603 A12 1.90450 0.00001 0.00000 0.00215 0.00215 1.90664 A13 1.91419 -0.00016 0.00000 -0.00140 -0.00140 1.91279 A14 1.92203 0.00021 0.00000 0.00053 0.00053 1.92256 A15 1.92463 -0.00016 0.00000 -0.00483 -0.00483 1.91979 A16 1.96981 0.00022 0.00000 0.00688 0.00701 1.97682 A17 1.92567 -0.00000 0.00000 -0.00063 -0.00052 1.92515 A18 1.90872 0.00006 0.00000 -0.00185 -0.00190 1.90681 A19 1.81972 0.00041 0.00000 0.00496 0.00469 1.82442 A20 1.90908 -0.00020 0.00000 -0.00178 -0.00177 1.90731 A21 1.92954 -0.00050 0.00000 -0.00764 -0.00763 1.92191 A22 1.76854 -0.00030 0.00000 -0.00773 -0.00811 1.76042 A23 1.99272 0.00089 0.00000 0.00892 0.00911 2.00182 A24 1.91488 -0.00014 0.00000 -0.00488 -0.00486 1.91002 A25 1.99679 -0.00011 0.00000 0.00053 0.00072 1.99751 A26 1.90580 -0.00003 0.00000 0.00093 0.00094 1.90674 A27 1.88210 -0.00032 0.00000 0.00144 0.00137 1.88347 A28 1.92604 -0.00043 0.00000 0.00194 0.00090 1.92694 A29 1.79120 0.00044 0.00000 -0.00516 -0.00596 1.78523 A30 1.84870 -0.00056 0.00000 -0.01196 -0.01183 1.83687 A31 1.96837 0.00022 0.00000 0.01005 0.01026 1.97863 A32 1.96647 -0.00040 0.00000 -0.00957 -0.00954 1.95692 A33 1.93086 0.00009 0.00000 0.01204 0.01228 1.94315 A34 1.95145 0.00019 0.00000 0.00305 0.00298 1.95443 A35 1.85243 -0.00181 0.00000 -0.00270 -0.00270 1.84972 A36 1.87160 0.00028 0.00000 -0.00405 -0.00488 1.86672 A37 1.91908 0.00076 0.00000 0.00256 0.00280 1.92188 A38 1.89593 -0.00073 0.00000 -0.00402 -0.00378 1.89215 A39 1.89577 -0.00151 0.00000 -0.00470 -0.00448 1.89130 A40 1.94352 0.00073 0.00000 0.00236 0.00254 1.94606 A41 1.93687 0.00049 0.00000 0.00753 0.00741 1.94428 A42 1.89695 0.00073 0.00000 0.00339 0.00339 1.90034 A43 1.86240 -0.00001 0.00000 0.00251 0.00251 1.86491 D1 -3.06516 -0.00058 0.00000 -0.00088 -0.00088 -3.06604 D2 1.32509 -0.00027 0.00000 0.00197 0.00197 1.32707 D3 -0.86740 -0.00090 0.00000 -0.00417 -0.00417 -0.87157 D4 -0.66081 0.00002 0.00000 0.02553 0.02553 -0.63528 D5 1.18663 -0.00033 0.00000 0.02637 0.02637 1.21301 D6 -2.90782 0.00017 0.00000 0.02888 0.02888 -2.87894 D7 -2.43258 -0.00096 0.00000 0.03208 0.03208 -2.40050 D8 2.03120 -0.00040 0.00000 0.03745 0.03745 2.06865 D9 -0.17482 -0.00056 0.00000 0.03611 0.03611 -0.13871 D10 3.13558 -0.00014 0.00000 -0.00613 -0.00613 3.12945 D11 1.05071 0.00000 0.00000 -0.00658 -0.00657 1.04413 D12 -1.05131 -0.00005 0.00000 -0.00491 -0.00491 -1.05622 D13 -3.04449 0.00019 0.00000 0.00838 0.00831 -3.03618 D14 1.21077 -0.00045 0.00000 -0.00169 -0.00161 1.20916 D15 -0.91520 0.00013 0.00000 0.00944 0.00943 -0.90576 D16 -0.96775 0.00039 0.00000 0.01273 0.01266 -0.95509 D17 -2.99568 -0.00025 0.00000 0.00267 0.00274 -2.99294 D18 1.16154 0.00033 0.00000 0.01379 0.01378 1.17532 D19 1.15332 0.00022 0.00000 0.00615 0.00609 1.15941 D20 -0.87460 -0.00042 0.00000 -0.00391 -0.00384 -0.87845 D21 -3.00057 0.00016 0.00000 0.00721 0.00721 -2.99337 D22 -2.73840 0.00017 0.00000 -0.00588 -0.00584 -2.74423 D23 1.38937 0.00003 0.00000 -0.00613 -0.00613 1.38324 D24 -0.72535 -0.00006 0.00000 -0.01054 -0.01058 -0.73593 D25 -0.64831 0.00054 0.00000 0.00017 0.00032 -0.64799 D26 -2.80373 0.00040 0.00000 -0.00008 0.00003 -2.80370 D27 1.36474 0.00031 0.00000 -0.00449 -0.00442 1.36032 D28 1.41570 0.00009 0.00000 -0.00691 -0.00688 1.40882 D29 -0.73972 -0.00006 0.00000 -0.00716 -0.00718 -0.74690 D30 -2.85444 -0.00015 0.00000 -0.01157 -0.01163 -2.86607 D31 2.59020 0.00002 0.00000 -0.03616 -0.03620 2.55400 D32 0.47056 -0.00048 0.00000 -0.04694 -0.04706 0.42350 D33 -1.57938 -0.00023 0.00000 -0.04393 -0.04390 -1.62328 D34 0.57907 -0.00045 0.00000 0.04165 0.04156 0.62063 D35 -1.48630 0.00002 0.00000 0.05952 0.05944 -1.42686 D36 2.65703 0.00003 0.00000 0.05778 0.05765 2.71467 D37 2.73170 0.00037 0.00000 0.04763 0.04761 2.77931 D38 0.66633 0.00085 0.00000 0.06550 0.06549 0.73182 D39 -1.47353 0.00086 0.00000 0.06376 0.06369 -1.40983 D40 -1.44070 -0.00014 0.00000 0.05053 0.05057 -1.39013 D41 2.77712 0.00034 0.00000 0.06841 0.06845 2.84557 D42 0.63726 0.00035 0.00000 0.06666 0.06665 0.70392 D43 1.45468 -0.00001 0.00000 -0.03117 -0.03129 1.42340 D44 -0.57189 -0.00018 0.00000 -0.02786 -0.02775 -0.59964 D45 -2.69573 0.00016 0.00000 -0.03045 -0.03044 -2.72617 D46 -0.09012 0.00022 0.00000 0.07536 0.07534 -0.01478 D47 -2.14826 0.00144 0.00000 0.08191 0.08196 -2.06630 D48 2.01228 0.00084 0.00000 0.07361 0.07350 2.08578 D49 -0.32536 0.00003 0.00000 -0.07164 -0.07166 -0.39703 D50 1.74789 0.00027 0.00000 -0.07339 -0.07343 1.67447 D51 -2.39726 0.00033 0.00000 -0.06560 -0.06552 -2.46279 D52 1.65506 -0.00054 0.00000 -0.09249 -0.09254 1.56252 D53 -2.55487 -0.00030 0.00000 -0.09424 -0.09430 -2.64917 D54 -0.41684 -0.00024 0.00000 -0.08645 -0.08640 -0.50324 D55 -2.42939 -0.00053 0.00000 -0.08629 -0.08627 -2.51566 D56 -0.35613 -0.00029 0.00000 -0.08804 -0.08804 -0.44417 D57 1.78190 -0.00022 0.00000 -0.08026 -0.08013 1.70177 D58 -2.94258 0.00013 0.00000 0.01014 0.00988 -2.93270 D59 1.39559 0.00011 0.00000 0.02745 0.02772 1.42331 D60 -0.79201 0.00015 0.00000 0.01643 0.01644 -0.77557 D61 -0.78152 -0.00003 0.00000 -0.00885 -0.00923 -0.79075 D62 -2.82463 0.00007 0.00000 -0.00268 -0.00234 -2.82698 D63 1.31650 -0.00014 0.00000 -0.00734 -0.00730 1.30920 Item Value Threshold Converged? Maximum Force 0.008955 0.002500 NO RMS Force 0.001256 0.001667 YES Maximum Displacement 0.228257 0.010000 NO RMS Displacement 0.050344 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604966 0.000000 3 O 1.605054 2.454764 0.000000 4 O 1.630346 2.521977 2.573751 0.000000 5 O 1.474521 2.655150 2.596448 2.596148 0.000000 6 C 2.630045 1.447528 3.839985 3.196697 3.208006 7 C 3.919609 2.402505 4.811025 4.468641 4.612973 8 C 5.171792 3.798384 6.244441 5.606426 5.609058 9 O 4.405910 2.912147 5.093297 4.569943 5.415300 10 C 6.262118 4.753204 7.130810 6.585007 6.913865 11 O 5.676629 4.429740 6.764964 6.374888 5.801621 12 C 5.806093 4.306966 6.512016 5.896403 6.740434 13 O 6.751311 5.183673 7.422546 7.347188 7.361477 14 O 6.365471 5.040348 7.196432 6.107319 7.306221 15 H 2.165847 2.458639 0.971902 2.839486 3.411189 16 H 2.148620 3.265744 3.195268 0.972661 2.567225 17 H 2.873443 2.082365 4.183967 3.699674 2.919912 18 H 2.879657 2.083504 4.238109 2.861712 3.481630 19 H 4.122502 2.579491 4.746679 4.983903 4.771437 20 H 5.240651 4.060237 6.490845 5.412496 5.613633 21 H 7.145929 5.698093 8.106265 7.336310 7.741769 22 H 6.171719 4.823871 7.088089 6.982357 6.365663 23 H 6.387757 4.853449 6.861145 6.539507 7.421333 24 H 7.621842 6.035062 8.226494 8.153940 8.293303 25 H 6.104728 4.890295 6.841843 5.666872 7.169844 6 7 8 9 10 6 C 0.000000 7 C 1.510219 0.000000 8 C 2.550354 1.543464 0.000000 9 O 2.415363 1.432459 2.354511 0.000000 10 C 3.739743 2.376684 1.539638 2.382303 0.000000 11 O 3.212934 2.482168 1.403238 3.616593 2.475467 12 C 3.599748 2.346560 2.396737 1.425097 1.538169 13 O 4.374784 2.907153 2.356502 3.125876 1.424508 14 O 4.241428 3.318894 3.126921 2.318481 2.386404 15 H 3.895106 4.622599 6.130995 4.668043 6.827437 16 H 3.730945 5.117421 6.103459 5.332205 7.193212 17 H 1.094670 2.141940 2.751352 3.353575 4.171273 18 H 1.095595 2.149714 2.852834 2.604928 3.975430 19 H 2.141212 1.099531 2.170714 2.084313 2.771805 20 H 2.672089 2.169839 1.095663 2.744640 2.164063 21 H 4.574129 3.348535 2.215285 3.268892 1.095191 22 H 3.786463 2.796805 1.915686 3.829850 2.450308 23 H 4.393239 3.072722 3.296205 2.058220 2.195841 24 H 5.272171 3.780469 3.209536 3.746895 1.964726 25 H 4.305159 3.597584 3.755779 2.373735 3.206172 11 12 13 14 15 11 O 0.000000 12 C 3.670491 0.000000 13 O 2.670838 2.458772 0.000000 14 O 4.464605 1.403210 3.598067 0.000000 15 H 6.786996 6.055116 7.093783 6.755163 0.000000 16 H 6.779260 6.609276 8.013807 6.727131 3.642732 17 H 2.921607 4.381817 4.672677 5.054087 4.447112 18 H 3.715977 3.680941 4.898873 3.948966 4.293420 19 H 2.640968 2.884314 2.733961 4.100599 4.532873 20 H 2.028651 2.781147 3.294853 3.014605 6.439735 21 H 2.959365 2.188866 2.096790 2.453337 7.819498 22 H 0.973815 3.739374 2.107568 4.720613 7.037387 23 H 4.421831 1.101646 2.562170 2.076210 6.283795 24 H 3.539865 2.802822 0.968503 3.795984 7.828570 25 H 5.146971 1.923871 4.342594 0.970807 6.342575 16 17 18 19 20 16 H 0.000000 17 H 4.031731 0.000000 18 H 3.281597 1.794118 0.000000 19 H 5.682367 2.516606 3.051371 0.000000 20 H 5.786703 2.864158 2.553421 3.060465 0.000000 21 H 7.877002 4.944031 4.632259 3.837542 2.438934 22 H 7.467303 3.570605 4.425080 2.619526 2.789786 23 H 7.332636 5.200588 4.594038 3.294135 3.834937 24 H 8.847298 5.624402 5.734179 3.616729 4.038025 25 H 6.317063 5.240694 3.908549 4.397636 3.599813 21 22 23 24 25 21 H 0.000000 22 H 2.997661 0.000000 23 H 2.800312 4.277511 0.000000 24 H 2.270544 2.935903 2.619338 0.000000 25 H 3.408096 5.442887 2.403379 4.567710 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.018824 -0.083279 0.040829 2 8 0 1.479215 -0.022914 0.490139 3 8 0 3.721369 0.348557 1.417835 4 8 0 3.149951 1.214173 -0.937665 5 8 0 3.541735 -1.324268 -0.559772 6 6 0 0.459594 -0.441508 -0.448205 7 6 0 -0.890500 -0.307222 0.215100 8 6 0 -2.047957 -0.865504 -0.639825 9 8 0 -1.216680 1.074885 0.403050 10 6 0 -3.242620 -0.093567 -0.050439 11 8 0 -2.183486 -2.261698 -0.603052 12 6 0 -2.621142 1.276514 0.269882 13 8 0 -3.604942 -0.807040 1.128078 14 8 0 -2.884798 2.142995 -0.801889 15 1 0 3.206302 1.020814 1.894669 16 1 0 3.674505 0.963293 -1.717391 17 1 0 0.630967 -1.487026 -0.723572 18 1 0 0.506929 0.193352 -1.339855 19 1 0 -0.871623 -0.826496 1.184104 20 1 0 -1.905793 -0.568092 -1.684723 21 1 0 -4.083144 0.002974 -0.745882 22 1 0 -2.673390 -2.462083 0.214356 23 1 0 -3.005922 1.682463 1.218973 24 1 0 -4.462955 -0.483051 1.439271 25 1 0 -2.261386 2.883232 -0.725262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214044 0.2780689 0.2540227 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1150.6904671479 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33276308 A.U. after 12 cycles Convg = 0.3318D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002192289 RMS 0.000507164 Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 3.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00291 0.00623 0.00772 0.01341 Eigenvalues --- 0.01355 0.02484 0.03174 0.03727 0.04051 Eigenvalues --- 0.04349 0.04956 0.05095 0.05301 0.05496 Eigenvalues --- 0.05527 0.05777 0.05793 0.06168 0.06448 Eigenvalues --- 0.06625 0.07377 0.07967 0.09197 0.10285 Eigenvalues --- 0.11627 0.13640 0.13840 0.14135 0.14353 Eigenvalues --- 0.14474 0.15518 0.15858 0.16008 0.16116 Eigenvalues --- 0.16911 0.17858 0.18289 0.19407 0.20828 Eigenvalues --- 0.21489 0.21997 0.22261 0.23848 0.26331 Eigenvalues --- 0.27853 0.28125 0.30294 0.34078 0.34151 Eigenvalues --- 0.34270 0.34385 0.34416 0.34628 0.38199 Eigenvalues --- 0.39382 0.41287 0.41352 0.42978 0.44438 Eigenvalues --- 0.51361 0.51445 0.52429 0.64365 0.75113 Eigenvalues --- 0.77635 0.89990 1.00192 1.020591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.51159 -0.71925 0.15705 -0.01150 0.26013 DIIS coeff's: -0.19801 Cosine: 0.867 > 0.500 Length: 1.339 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04987302 RMS(Int)= 0.00156491 Iteration 2 RMS(Cart)= 0.00249641 RMS(Int)= 0.00044612 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00044611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044611 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03295 0.00219 0.00132 0.00504 0.00636 3.03930 R2 3.03311 0.00139 -0.00286 0.00324 0.00038 3.03349 R3 3.08091 -0.00159 -0.00422 0.00015 -0.00407 3.07683 R4 2.78644 0.00012 0.00105 0.00009 0.00114 2.78758 R5 2.73543 -0.00087 -0.00240 -0.00080 -0.00320 2.73224 R6 1.83663 -0.00015 0.00177 0.00070 0.00246 1.83909 R7 1.83806 -0.00104 0.00227 -0.00033 0.00194 1.84000 R8 2.85390 0.00010 0.00002 0.00055 0.00057 2.85447 R9 2.06863 0.00016 0.00026 0.00047 0.00073 2.06936 R10 2.07037 0.00011 0.00029 0.00036 0.00065 2.07102 R11 2.91672 0.00023 0.00238 0.00172 0.00448 2.92120 R12 2.70696 0.00054 0.00073 0.00323 0.00398 2.71093 R13 2.07781 -0.00038 -0.00066 -0.00056 -0.00122 2.07659 R14 2.90949 -0.00030 -0.00239 -0.00007 -0.00221 2.90728 R15 2.65174 0.00022 -0.00159 -0.00117 -0.00277 2.64897 R16 2.07050 -0.00003 -0.00136 0.00020 -0.00116 2.06934 R17 2.69304 -0.00025 0.00119 -0.00039 0.00040 2.69344 R18 2.90672 -0.00059 -0.00243 -0.00470 -0.00741 2.89931 R19 2.69193 0.00163 -0.00070 0.00481 0.00411 2.69604 R20 2.06961 -0.00015 0.00018 -0.00089 -0.00072 2.06889 R21 1.84024 0.00026 -0.00012 0.00097 0.00085 1.84109 R22 2.65168 0.00151 -0.00295 0.00513 0.00217 2.65386 R23 2.08181 -0.00048 0.00015 -0.00174 -0.00159 2.08022 R24 1.83020 0.00004 0.00021 -0.00033 -0.00012 1.83009 R25 1.83456 0.00017 -0.00054 0.00061 0.00007 1.83463 A1 1.74121 0.00006 -0.00218 -0.00117 -0.00335 1.73786 A2 1.78773 -0.00011 0.00209 -0.00075 0.00135 1.78909 A3 2.07816 -0.00025 -0.00076 -0.00135 -0.00209 2.07607 A4 1.83961 0.00037 -0.00041 0.00241 0.00200 1.84161 A5 2.00497 0.00004 0.00187 0.00172 0.00359 2.00856 A6 1.97881 -0.00005 -0.00073 -0.00070 -0.00142 1.97739 A7 2.07528 0.00085 0.00524 0.00160 0.00684 2.08212 A8 1.95524 0.00051 -0.00150 0.00000 -0.00149 1.95375 A9 1.89572 0.00076 0.00191 0.00209 0.00400 1.89972 A10 1.89576 0.00012 -0.00039 -0.00021 -0.00060 1.89516 A11 1.90603 0.00003 0.00157 -0.00076 0.00081 1.90683 A12 1.90664 -0.00005 0.00002 0.00035 0.00037 1.90702 A13 1.91279 -0.00005 -0.00018 0.00028 0.00011 1.91290 A14 1.92256 -0.00000 -0.00003 0.00113 0.00111 1.92367 A15 1.91979 -0.00004 -0.00099 -0.00080 -0.00178 1.91802 A16 1.97682 -0.00019 0.00270 -0.00207 0.00101 1.97783 A17 1.92515 0.00046 0.00096 0.00260 0.00397 1.92912 A18 1.90681 0.00001 -0.00091 -0.00121 -0.00231 1.90450 A19 1.82442 -0.00014 0.00434 0.00445 0.00784 1.83226 A20 1.90731 0.00010 -0.00205 -0.00052 -0.00244 1.90487 A21 1.92191 -0.00027 -0.00513 -0.00318 -0.00817 1.91374 A22 1.76042 0.00002 -0.00072 -0.00220 -0.00366 1.75676 A23 2.00182 0.00012 0.00592 0.00153 0.00793 2.00975 A24 1.91002 0.00019 -0.00130 0.00400 0.00269 1.91270 A25 1.99751 -0.00002 -0.00098 0.00020 -0.00051 1.99700 A26 1.90674 -0.00022 -0.00316 0.00154 -0.00157 1.90517 A27 1.88347 -0.00009 -0.00009 -0.00448 -0.00475 1.87872 A28 1.92694 -0.00008 0.00189 0.00418 0.00276 1.92970 A29 1.78523 0.00017 -0.00035 -0.00646 -0.00810 1.77714 A30 1.83687 0.00019 -0.00483 0.00580 0.00141 1.83828 A31 1.97863 -0.00010 0.00354 -0.00141 0.00250 1.98113 A32 1.95692 0.00011 -0.00213 0.00173 -0.00024 1.95668 A33 1.94315 -0.00002 0.00528 -0.00021 0.00558 1.94873 A34 1.95443 -0.00029 -0.00187 0.00033 -0.00180 1.95263 A35 1.84972 -0.00119 -0.00409 -0.00640 -0.01049 1.83924 A36 1.86672 0.00018 -0.00133 -0.00389 -0.00731 1.85941 A37 1.92188 0.00076 0.00162 0.00605 0.00826 1.93014 A38 1.89215 -0.00077 -0.00230 -0.00831 -0.00991 1.88224 A39 1.89130 -0.00108 -0.00526 -0.00266 -0.00729 1.88401 A40 1.94606 0.00095 0.00530 0.00874 0.01449 1.96055 A41 1.94428 -0.00002 0.00188 0.00008 0.00166 1.94594 A42 1.90034 0.00061 0.00268 0.00413 0.00680 1.90714 A43 1.86491 0.00009 -0.00129 0.00293 0.00164 1.86655 D1 -3.06604 -0.00048 0.00213 -0.00917 -0.00705 -3.07309 D2 1.32707 -0.00086 0.00266 -0.01119 -0.00853 1.31854 D3 -0.87157 -0.00053 0.00233 -0.00871 -0.00637 -0.87794 D4 -0.63528 -0.00010 0.01494 0.00995 0.02489 -0.61039 D5 1.21301 -0.00011 0.01634 0.00938 0.02572 1.23873 D6 -2.87894 0.00014 0.01636 0.01148 0.02784 -2.85110 D7 -2.40050 -0.00049 0.02242 0.00411 0.02655 -2.37396 D8 2.06865 -0.00063 0.02419 0.00491 0.02911 2.09776 D9 -0.13871 -0.00092 0.02261 0.00139 0.02399 -0.11472 D10 3.12945 -0.00006 -0.00243 -0.00453 -0.00696 3.12249 D11 1.04413 -0.00008 -0.00290 -0.00431 -0.00721 1.03693 D12 -1.05622 -0.00002 -0.00267 -0.00308 -0.00575 -1.06197 D13 -3.03618 -0.00002 0.00296 0.00060 0.00328 -3.03290 D14 1.20916 -0.00004 -0.00481 -0.00543 -0.00994 1.19922 D15 -0.90576 -0.00001 0.00153 -0.00235 -0.00083 -0.90660 D16 -0.95509 0.00005 0.00452 -0.00028 0.00396 -0.95113 D17 -2.99294 0.00004 -0.00325 -0.00631 -0.00926 -3.00220 D18 1.17532 0.00007 0.00308 -0.00323 -0.00015 1.17517 D19 1.15941 -0.00003 0.00318 -0.00036 0.00253 1.16194 D20 -0.87845 -0.00005 -0.00459 -0.00640 -0.01069 -0.88913 D21 -2.99337 -0.00002 0.00175 -0.00332 -0.00158 -2.99495 D22 -2.74423 0.00001 0.00849 0.01314 0.02178 -2.72246 D23 1.38324 -0.00005 0.00709 0.01357 0.02066 1.40389 D24 -0.73593 -0.00016 0.00409 0.01533 0.01927 -0.71666 D25 -0.64799 0.00038 0.01389 0.01805 0.03232 -0.61566 D26 -2.80370 0.00033 0.01249 0.01848 0.03120 -2.77250 D27 1.36032 0.00021 0.00949 0.02024 0.02981 1.39013 D28 1.40882 0.00005 0.00926 0.01648 0.02582 1.43464 D29 -0.74690 -0.00001 0.00787 0.01691 0.02470 -0.72220 D30 -2.86607 -0.00012 0.00487 0.01867 0.02331 -2.84276 D31 2.55400 -0.00061 -0.02611 -0.06200 -0.08809 2.46591 D32 0.42350 -0.00055 -0.03242 -0.06359 -0.09623 0.32727 D33 -1.62328 -0.00047 -0.02996 -0.06389 -0.09370 -1.71698 D34 0.62063 0.00003 0.00767 0.02983 0.03710 0.65772 D35 -1.42686 -0.00023 0.01197 0.02839 0.04021 -1.38665 D36 2.71467 0.00007 0.01546 0.02484 0.03997 2.75464 D37 2.77931 0.00019 0.01392 0.03032 0.04404 2.82335 D38 0.73182 -0.00008 0.01823 0.02888 0.04715 0.77897 D39 -1.40983 0.00022 0.02172 0.02533 0.04691 -1.36292 D40 -1.39013 -0.00010 0.01073 0.02580 0.03640 -1.35373 D41 2.84557 -0.00036 0.01503 0.02437 0.03952 2.88508 D42 0.70392 -0.00007 0.01852 0.02081 0.03928 0.74319 D43 1.42340 -0.00023 -0.06091 -0.04183 -0.10287 1.32053 D44 -0.59964 -0.00033 -0.06356 -0.04018 -0.10345 -0.70309 D45 -2.72617 0.00003 -0.05847 -0.03899 -0.09763 -2.82380 D46 -0.01478 0.00048 0.03752 0.08340 0.12096 0.10618 D47 -2.06630 0.00125 0.04369 0.08557 0.12944 -1.93685 D48 2.08578 0.00129 0.04183 0.08703 0.12866 2.21444 D49 -0.39703 -0.00032 -0.02734 -0.06810 -0.09544 -0.49247 D50 1.67447 0.00010 -0.02897 -0.06450 -0.09348 1.58098 D51 -2.46279 -0.00004 -0.02676 -0.06053 -0.08697 -2.54975 D52 1.56252 0.00003 -0.03384 -0.06414 -0.09818 1.46434 D53 -2.64917 0.00045 -0.03548 -0.06053 -0.09622 -2.74540 D54 -0.50324 0.00031 -0.03327 -0.05657 -0.08971 -0.59294 D55 -2.51566 -0.00029 -0.03382 -0.06251 -0.09634 -2.61200 D56 -0.44417 0.00013 -0.03546 -0.05891 -0.09439 -0.53856 D57 1.70177 -0.00001 -0.03325 -0.05495 -0.08787 1.61390 D58 -2.93270 0.00023 0.01041 0.00870 0.01850 -2.91420 D59 1.42331 -0.00012 0.01431 0.01237 0.02730 1.45060 D60 -0.77557 0.00005 0.01043 0.01102 0.02145 -0.75412 D61 -0.79075 0.00016 0.00645 0.00749 0.01297 -0.77778 D62 -2.82698 0.00015 0.01019 0.01034 0.02140 -2.80558 D63 1.30920 -0.00030 0.00587 0.00113 0.00710 1.31630 Item Value Threshold Converged? Maximum Force 0.002192 0.002500 YES RMS Force 0.000507 0.001667 YES Maximum Displacement 0.241880 0.010000 NO RMS Displacement 0.050337 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608330 0.000000 3 O 1.605254 2.454020 0.000000 4 O 1.628190 2.524268 2.574145 0.000000 5 O 1.475123 2.656968 2.600082 2.593591 0.000000 6 C 2.636842 1.445837 3.840388 3.199462 3.218202 7 C 3.924297 2.400874 4.805801 4.476281 4.618616 8 C 5.180727 3.799265 6.243874 5.617352 5.620410 9 O 4.412466 2.910109 5.080822 4.588487 5.425235 10 C 6.261282 4.746566 7.119600 6.582905 6.917826 11 O 5.702312 4.444533 6.780533 6.399624 5.832607 12 C 5.796838 4.301374 6.505484 5.873883 6.731119 13 O 6.724522 5.148188 7.374999 7.317648 7.349972 14 O 6.277195 4.967419 7.133539 6.006225 7.200715 15 H 2.165978 2.446447 0.973207 2.852060 3.411873 16 H 2.150183 3.262750 3.209710 0.973687 2.566207 17 H 2.879035 2.081766 4.189112 3.695820 2.928889 18 H 2.890477 2.082565 4.240394 2.868090 3.500257 19 H 4.121096 2.576167 4.737556 4.987046 4.766639 20 H 5.248995 4.060125 6.491852 5.425253 5.622440 21 H 7.158984 5.703207 8.107858 7.355671 7.756219 22 H 6.121900 4.764943 7.020028 6.943134 6.322563 23 H 6.415593 4.891056 6.896604 6.529422 7.456417 24 H 7.601604 6.008189 8.185815 8.132148 8.285691 25 H 5.989226 4.797977 6.761512 5.529920 7.034491 6 7 8 9 10 6 C 0.000000 7 C 1.510519 0.000000 8 C 2.553442 1.545834 0.000000 9 O 2.420647 1.434564 2.365172 0.000000 10 C 3.733361 2.374012 1.538466 2.372814 0.000000 11 O 3.233358 2.489264 1.401775 3.622529 2.472852 12 C 3.578237 2.350715 2.384949 1.425308 1.534247 13 O 4.353767 2.877784 2.358503 3.060270 1.426684 14 O 4.132784 3.266138 3.049875 2.326267 2.377795 15 H 3.881480 4.600495 6.113004 4.638409 6.797778 16 H 3.722490 5.113851 6.100604 5.343352 7.178185 17 H 1.095056 2.142572 2.752763 3.359023 4.169623 18 H 1.095938 2.151037 2.857996 2.616265 3.962857 19 H 2.139301 1.098886 2.170518 2.079834 2.781432 20 H 2.671219 2.173440 1.095048 2.772504 2.161424 21 H 4.579135 3.354518 2.215696 3.285727 1.094810 22 H 3.746005 2.749277 1.907515 3.789494 2.471775 23 H 4.410027 3.119034 3.315403 2.050571 2.202073 24 H 5.257174 3.761490 3.211750 3.695404 1.971117 25 H 4.173395 3.537235 3.677581 2.380506 3.196591 11 12 13 14 15 11 O 0.000000 12 C 3.666251 0.000000 13 O 2.692231 2.457038 0.000000 14 O 4.388687 1.404360 3.613864 0.000000 15 H 6.780730 6.039152 7.018108 6.703610 0.000000 16 H 6.791893 6.568991 7.978838 6.594016 3.667457 17 H 2.947236 4.364089 4.671969 4.933758 4.437794 18 H 3.739061 3.632265 4.874717 3.799601 4.284406 19 H 2.640165 2.926761 2.711784 4.094483 4.506411 20 H 2.023504 2.747670 3.300283 2.889686 6.427592 21 H 2.938489 2.189096 2.097155 2.471365 7.804620 22 H 0.974265 3.746800 2.148500 4.690104 6.946963 23 H 4.463450 1.100805 2.597910 2.077708 6.305494 24 H 3.548583 2.818586 0.968440 3.857382 7.761190 25 H 5.069025 1.926018 4.350149 0.970845 6.282589 16 17 18 19 20 16 H 0.000000 17 H 4.014633 0.000000 18 H 3.275797 1.793596 0.000000 19 H 5.675190 2.514846 3.050763 0.000000 20 H 5.782964 2.853112 2.558519 3.058929 0.000000 21 H 7.882236 4.945838 4.638739 3.844038 2.449250 22 H 7.420683 3.536709 4.400807 2.548014 2.793225 23 H 7.305230 5.232469 4.562186 3.406373 3.814717 24 H 8.818998 5.625635 5.715088 3.606144 4.044797 25 H 6.145208 5.097834 3.723138 4.388869 3.472647 21 22 23 24 25 21 H 0.000000 22 H 3.020891 0.000000 23 H 2.777512 4.339087 0.000000 24 H 2.270417 2.972831 2.658872 0.000000 25 H 3.426014 5.400286 2.409047 4.622803 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.013588 -0.089584 0.036563 2 8 0 1.470603 -0.045130 0.488167 3 8 0 3.710749 0.297382 1.429784 4 8 0 3.145365 1.236132 -0.899446 5 8 0 3.534756 -1.311149 -0.605427 6 6 0 0.445156 -0.422522 -0.458659 7 6 0 -0.899627 -0.319102 0.221437 8 6 0 -2.066134 -0.844894 -0.645976 9 8 0 -1.224543 1.052561 0.487790 10 6 0 -3.247300 -0.073771 -0.031897 11 8 0 -2.223587 -2.237787 -0.651609 12 6 0 -2.611857 1.290963 0.264122 13 8 0 -3.579991 -0.781373 1.161436 14 8 0 -2.797111 2.108131 -0.862885 15 1 0 3.180255 0.936757 1.936644 16 1 0 3.650227 1.007088 -1.699896 17 1 0 0.614743 -1.454835 -0.782261 18 1 0 0.485399 0.250522 -1.322645 19 1 0 -0.870068 -0.881760 1.164884 20 1 0 -1.926771 -0.522449 -1.683154 21 1 0 -4.106106 0.017878 -0.704699 22 1 0 -2.630160 -2.455351 0.206620 23 1 0 -3.024809 1.756499 1.172152 24 1 0 -4.438506 -0.473301 1.486887 25 1 0 -2.149378 2.828533 -0.799616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225204 0.2790239 0.2563197 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1151.9304171324 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33317974 A.U. after 12 cycles Convg = 0.4279D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002114379 RMS 0.000480348 Step number 14 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 4.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00159 0.00291 0.00550 0.00743 0.01341 Eigenvalues --- 0.01355 0.02483 0.03068 0.03464 0.03870 Eigenvalues --- 0.04391 0.04792 0.05072 0.05271 0.05482 Eigenvalues --- 0.05520 0.05763 0.05792 0.06141 0.06497 Eigenvalues --- 0.06537 0.07508 0.07926 0.08939 0.10224 Eigenvalues --- 0.11625 0.13393 0.13837 0.14087 0.14383 Eigenvalues --- 0.14494 0.15612 0.15881 0.16071 0.16099 Eigenvalues --- 0.16710 0.17858 0.18860 0.19360 0.20757 Eigenvalues --- 0.21473 0.22092 0.22256 0.24196 0.25963 Eigenvalues --- 0.27981 0.28123 0.30130 0.34045 0.34151 Eigenvalues --- 0.34255 0.34365 0.34391 0.34631 0.38237 Eigenvalues --- 0.39328 0.40877 0.41762 0.43267 0.44729 Eigenvalues --- 0.51358 0.51453 0.52489 0.64125 0.75736 Eigenvalues --- 0.77820 0.89228 0.99594 1.020521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.118 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.30132 -0.24429 -0.05704 Cosine: 0.508 > 0.500 Length: 1.938 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.05859960 RMS(Int)= 0.00235686 Iteration 2 RMS(Cart)= 0.00437969 RMS(Int)= 0.00082374 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00082371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082371 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03930 0.00020 0.00169 0.00600 0.00769 3.04699 R2 3.03349 0.00091 -0.00098 0.00107 0.00009 3.03358 R3 3.07683 -0.00066 -0.00264 -0.00678 -0.00942 3.06741 R4 2.78758 -0.00053 0.00063 0.00075 0.00138 2.78896 R5 2.73224 -0.00062 -0.00180 -0.00588 -0.00768 2.72455 R6 1.83909 -0.00136 0.00103 0.00153 0.00255 1.84165 R7 1.84000 -0.00211 0.00106 0.00051 0.00157 1.84157 R8 2.85447 0.00022 0.00016 0.00167 0.00182 2.85629 R9 2.06936 0.00010 0.00029 0.00119 0.00148 2.07083 R10 2.07102 -0.00001 0.00028 0.00062 0.00091 2.07193 R11 2.92120 -0.00034 0.00152 0.00305 0.00473 2.92594 R12 2.71093 0.00043 0.00128 0.00380 0.00483 2.71577 R13 2.07659 -0.00012 -0.00036 -0.00106 -0.00142 2.07517 R14 2.90728 -0.00048 -0.00067 -0.00168 -0.00196 2.90532 R15 2.64897 0.00146 -0.00129 0.00093 -0.00036 2.64861 R16 2.06934 -0.00000 -0.00051 0.00032 -0.00019 2.06915 R17 2.69344 -0.00065 0.00041 -0.00294 -0.00289 2.69056 R18 2.89931 -0.00053 -0.00241 -0.00642 -0.00882 2.89048 R19 2.69604 -0.00026 0.00102 0.00054 0.00156 2.69760 R20 2.06889 0.00002 -0.00019 -0.00008 -0.00026 2.06863 R21 1.84109 -0.00005 0.00023 0.00074 0.00097 1.84207 R22 2.65386 0.00181 -0.00001 0.00431 0.00430 2.65816 R23 2.08022 -0.00053 -0.00038 -0.00251 -0.00289 2.07733 R24 1.83009 -0.00012 -0.00004 -0.00041 -0.00045 1.82963 R25 1.83463 0.00007 -0.00008 0.00005 -0.00003 1.83460 A1 1.73786 0.00019 -0.00132 -0.00153 -0.00284 1.73502 A2 1.78909 -0.00006 0.00058 -0.00399 -0.00341 1.78567 A3 2.07607 -0.00011 -0.00062 -0.00027 -0.00090 2.07517 A4 1.84161 -0.00010 0.00049 0.00225 0.00273 1.84434 A5 2.00856 -0.00012 0.00113 -0.00063 0.00048 2.00904 A6 1.97739 0.00019 -0.00027 0.00364 0.00336 1.98075 A7 2.08212 -0.00039 0.00363 0.00771 0.01134 2.09346 A8 1.95375 0.00049 -0.00052 -0.00040 -0.00092 1.95283 A9 1.89972 0.00029 0.00170 0.00804 0.00974 1.90946 A10 1.89516 0.00022 -0.00025 0.00014 -0.00011 1.89505 A11 1.90683 -0.00002 0.00052 0.00108 0.00160 1.90843 A12 1.90702 -0.00007 0.00024 0.00092 0.00115 1.90817 A13 1.91290 -0.00005 -0.00005 -0.00047 -0.00052 1.91238 A14 1.92367 -0.00006 0.00036 0.00126 0.00163 1.92529 A15 1.91802 -0.00001 -0.00081 -0.00287 -0.00368 1.91433 A16 1.97783 -0.00059 0.00070 -0.00361 -0.00208 1.97575 A17 1.92912 0.00057 0.00117 0.00422 0.00650 1.93561 A18 1.90450 0.00012 -0.00080 -0.00145 -0.00279 1.90171 A19 1.83226 -0.00011 0.00263 0.01492 0.01517 1.84743 A20 1.90487 0.00036 -0.00083 -0.00253 -0.00294 1.90193 A21 1.91374 -0.00037 -0.00290 -0.01165 -0.01417 1.89957 A22 1.75676 0.00026 -0.00157 0.00838 0.00486 1.76163 A23 2.00975 -0.00037 0.00291 -0.00905 -0.00503 2.00473 A24 1.91270 0.00005 0.00053 0.00528 0.00587 1.91857 A25 1.99700 0.00014 -0.00011 -0.00214 -0.00140 1.99560 A26 1.90517 -0.00024 -0.00042 -0.00695 -0.00709 1.89807 A27 1.87872 0.00016 -0.00135 0.00449 0.00273 1.88145 A28 1.92970 -0.00020 0.00088 0.00167 -0.00365 1.92605 A29 1.77714 -0.00006 -0.00278 -0.00183 -0.00664 1.77050 A30 1.83828 0.00002 -0.00025 0.00086 0.00125 1.83952 A31 1.98113 -0.00010 0.00134 -0.00503 -0.00304 1.97809 A32 1.95668 -0.00012 -0.00062 0.00497 0.00443 1.96111 A33 1.94873 0.00032 0.00238 0.00264 0.00598 1.95470 A34 1.95263 -0.00008 -0.00037 -0.00171 -0.00253 1.95010 A35 1.83924 0.00122 -0.00331 0.00377 0.00046 1.83969 A36 1.85941 0.00038 -0.00248 -0.00067 -0.00640 1.85301 A37 1.93014 0.00047 0.00265 0.00908 0.01266 1.94280 A38 1.88224 -0.00054 -0.00320 -0.01209 -0.01422 1.86802 A39 1.88401 -0.00106 -0.00245 -0.01116 -0.01261 1.87140 A40 1.96055 0.00083 0.00451 0.01600 0.02122 1.98177 A41 1.94594 -0.00003 0.00092 -0.00072 -0.00023 1.94571 A42 1.90714 -0.00079 0.00224 -0.00287 -0.00063 1.90651 A43 1.86655 -0.00055 0.00064 -0.00027 0.00036 1.86692 D1 -3.07309 -0.00060 -0.00217 -0.03595 -0.03812 -3.11121 D2 1.31854 -0.00054 -0.00246 -0.03688 -0.03934 1.27920 D3 -0.87794 -0.00067 -0.00216 -0.03816 -0.04032 -0.91826 D4 -0.61039 -0.00002 0.00896 -0.00481 0.00415 -0.60625 D5 1.23873 -0.00004 0.00925 -0.00902 0.00023 1.23896 D6 -2.85110 0.00005 0.01004 -0.00298 0.00706 -2.84404 D7 -2.37396 -0.00066 0.00983 -0.04572 -0.03589 -2.40985 D8 2.09776 -0.00081 0.01091 -0.04338 -0.03246 2.06529 D9 -0.11472 -0.00071 0.00929 -0.04668 -0.03740 -0.15212 D10 3.12249 -0.00000 -0.00245 -0.00567 -0.00812 3.11437 D11 1.03693 -0.00006 -0.00255 -0.00581 -0.00835 1.02857 D12 -1.06197 0.00001 -0.00201 -0.00351 -0.00553 -1.06750 D13 -3.03290 -0.00012 0.00146 0.00196 0.00265 -3.03025 D14 1.19922 0.00001 -0.00309 -0.01748 -0.01977 1.17944 D15 -0.90660 0.00003 0.00029 -0.00478 -0.00451 -0.91111 D16 -0.95113 -0.00004 0.00192 0.00307 0.00421 -0.94692 D17 -3.00220 0.00009 -0.00263 -0.01637 -0.01821 -3.02041 D18 1.17517 0.00011 0.00074 -0.00367 -0.00295 1.17222 D19 1.16194 -0.00013 0.00111 0.00000 0.00034 1.16227 D20 -0.88913 0.00000 -0.00344 -0.01944 -0.02208 -0.91122 D21 -2.99495 0.00002 -0.00007 -0.00673 -0.00682 -3.00177 D22 -2.72246 0.00008 0.00623 0.05878 0.06534 -2.65712 D23 1.40389 -0.00006 0.00587 0.06051 0.06643 1.47032 D24 -0.71666 -0.00005 0.00520 0.05695 0.06190 -0.65476 D25 -0.61566 0.00038 0.00976 0.07177 0.08230 -0.53336 D26 -2.77250 0.00023 0.00940 0.07350 0.08340 -2.68910 D27 1.39013 0.00025 0.00873 0.06994 0.07887 1.46900 D28 1.43464 0.00007 0.00739 0.06492 0.07241 1.50705 D29 -0.72220 -0.00008 0.00703 0.06664 0.07350 -0.64870 D30 -2.84276 -0.00007 0.00636 0.06308 0.06897 -2.77378 D31 2.46591 -0.00085 -0.02861 -0.10671 -0.13506 2.33084 D32 0.32727 -0.00039 -0.03168 -0.11389 -0.14579 0.18148 D33 -1.71698 -0.00057 -0.03074 -0.11333 -0.14353 -1.86051 D34 0.65772 -0.00025 0.01355 -0.00963 0.00295 0.66067 D35 -1.38665 -0.00010 0.01551 -0.01468 0.00036 -1.38629 D36 2.75464 0.00004 0.01533 -0.01010 0.00448 2.75913 D37 2.82335 -0.00046 0.01599 -0.01617 -0.00066 2.82269 D38 0.77897 -0.00031 0.01794 -0.02122 -0.00325 0.77572 D39 -1.36292 -0.00016 0.01777 -0.01663 0.00087 -1.36205 D40 -1.35373 -0.00034 0.01385 -0.01693 -0.00327 -1.35699 D41 2.88508 -0.00019 0.01581 -0.02198 -0.00586 2.87923 D42 0.74319 -0.00004 0.01564 -0.01740 -0.00173 0.74146 D43 1.32053 0.00049 -0.03278 0.05478 0.02145 1.34198 D44 -0.70309 0.00032 -0.03275 0.05189 0.01973 -0.68336 D45 -2.82380 0.00042 -0.03115 0.05890 0.02771 -2.79609 D46 0.10618 0.00018 0.04074 0.10864 0.14938 0.25555 D47 -1.93685 0.00099 0.04368 0.11754 0.16148 -1.77537 D48 2.21444 0.00108 0.04296 0.12064 0.16326 2.37770 D49 -0.49247 0.00007 -0.03285 -0.05779 -0.09064 -0.58311 D50 1.58098 0.00027 -0.03236 -0.05328 -0.08567 1.49531 D51 -2.54975 0.00003 -0.02994 -0.05153 -0.08100 -2.63075 D52 1.46434 0.00002 -0.03486 -0.05581 -0.09098 1.37337 D53 -2.74540 0.00021 -0.03437 -0.05130 -0.08600 -2.83140 D54 -0.59294 -0.00003 -0.03196 -0.04956 -0.08133 -0.67428 D55 -2.61200 0.00007 -0.03395 -0.05205 -0.08601 -2.69801 D56 -0.53856 0.00026 -0.03346 -0.04754 -0.08103 -0.61959 D57 1.61390 0.00003 -0.03105 -0.04580 -0.07636 1.53753 D58 -2.91420 0.00001 0.00614 0.01290 0.01806 -2.89614 D59 1.45060 0.00012 0.00981 0.01239 0.02319 1.47380 D60 -0.75412 -0.00015 0.00740 0.00626 0.01364 -0.74048 D61 -0.77778 0.00008 0.00338 -0.01394 -0.01210 -0.78988 D62 -2.80558 -0.00002 0.00631 -0.01165 -0.00393 -2.80951 D63 1.31630 -0.00031 0.00172 -0.02358 -0.02172 1.29458 Item Value Threshold Converged? Maximum Force 0.002114 0.002500 YES RMS Force 0.000480 0.001667 YES Maximum Displacement 0.231789 0.010000 NO RMS Displacement 0.060048 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.612400 0.000000 3 O 1.605301 2.454212 0.000000 4 O 1.623205 2.520073 2.572866 0.000000 5 O 1.475855 2.660444 2.601128 2.592794 0.000000 6 C 2.645651 1.441771 3.841319 3.179542 3.247145 7 C 3.930620 2.398308 4.799735 4.469351 4.636199 8 C 5.189665 3.797281 6.243314 5.603249 5.648048 9 O 4.418778 2.904909 5.049220 4.604268 5.446853 10 C 6.260110 4.742403 7.110592 6.546898 6.937706 11 O 5.739827 4.459267 6.806495 6.414547 5.895788 12 C 5.762889 4.275078 6.465389 5.805999 6.712822 13 O 6.751657 5.166119 7.393859 7.306424 7.402141 14 O 6.118984 4.834856 6.987602 5.809065 7.047123 15 H 2.166389 2.442683 0.974559 2.851962 3.412914 16 H 2.153029 3.275476 3.201508 0.974516 2.577722 17 H 2.887985 2.079973 4.207494 3.662882 2.958711 18 H 2.904816 2.080225 4.234830 2.847269 3.549740 19 H 4.121016 2.573793 4.736558 4.980918 4.762011 20 H 5.244352 4.048587 6.480384 5.401654 5.632526 21 H 7.148742 5.692537 8.091755 7.308013 7.766934 22 H 6.184975 4.803401 7.073048 6.974495 6.415434 23 H 6.424647 4.916357 6.906133 6.480763 7.484280 24 H 7.629717 6.030157 8.209226 8.117757 8.337672 25 H 5.803298 4.646116 6.586175 5.303734 6.853601 6 7 8 9 10 6 C 0.000000 7 C 1.511485 0.000000 8 C 2.554598 1.548339 0.000000 9 O 2.428966 1.437122 2.382886 0.000000 10 C 3.721759 2.379931 1.537431 2.362145 0.000000 11 O 3.265368 2.487289 1.401583 3.618327 2.470692 12 C 3.532949 2.348591 2.374096 1.423781 1.529578 13 O 4.368459 2.884819 2.359423 3.000258 1.427510 14 O 3.966351 3.190444 2.972845 2.337025 2.364821 15 H 3.868740 4.582232 6.097568 4.586439 6.773207 16 H 3.735822 5.136572 6.121427 5.391301 7.172294 17 H 1.095837 2.143624 2.750917 3.367333 4.167575 18 H 1.096418 2.153420 2.860124 2.636462 3.925807 19 H 2.137537 1.098133 2.169983 2.071313 2.825603 20 H 2.656355 2.179871 1.094949 2.834840 2.155209 21 H 4.559383 3.359413 2.212545 3.296164 1.094671 22 H 3.796851 2.756988 1.908027 3.760460 2.463136 23 H 4.407295 3.163591 3.332483 2.037719 2.211670 24 H 5.269299 3.772935 3.210004 3.642175 1.971256 25 H 3.993246 3.462168 3.612399 2.400086 3.186460 11 12 13 14 15 11 O 0.000000 12 C 3.655597 0.000000 13 O 2.689966 2.457421 0.000000 14 O 4.319397 1.406637 3.622459 0.000000 15 H 6.786321 5.989173 7.016394 6.564565 0.000000 16 H 6.847168 6.524053 7.998155 6.410042 3.660826 17 H 2.992309 4.326141 4.713627 4.757702 4.444681 18 H 3.782699 3.546738 4.861777 3.574926 4.258516 19 H 2.610390 2.980734 2.767064 4.078792 4.503048 20 H 2.025237 2.733415 3.297149 2.785307 6.405498 21 H 2.933421 2.189107 2.096020 2.483157 7.774356 22 H 0.974781 3.735914 2.139795 4.637520 6.975476 23 H 4.489434 1.099276 2.643744 2.078343 6.303555 24 H 3.539774 2.829801 0.968201 3.901111 7.765486 25 H 5.006579 1.928246 4.353859 0.970827 6.117117 16 17 18 19 20 16 H 0.000000 17 H 4.010645 0.000000 18 H 3.299878 1.792307 0.000000 19 H 5.689395 2.511811 3.050936 0.000000 20 H 5.794275 2.811332 2.554438 3.053651 0.000000 21 H 7.864309 4.928530 4.593441 3.881069 2.438182 22 H 7.490768 3.618195 4.447478 2.546073 2.791904 23 H 7.272136 5.248239 4.493033 3.540538 3.807142 24 H 8.832278 5.663263 5.692914 3.673188 4.036681 25 H 5.929493 4.909068 3.477976 4.369402 3.389698 21 22 23 24 25 21 H 0.000000 22 H 3.004648 0.000000 23 H 2.763357 4.374466 0.000000 24 H 2.264426 2.954980 2.707501 0.000000 25 H 3.438428 5.352316 2.401878 4.659556 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.008197 -0.103418 0.032485 2 8 0 1.461202 -0.080406 0.486478 3 8 0 3.698028 0.274624 1.431845 4 8 0 3.119328 1.230515 -0.885700 5 8 0 3.541539 -1.314025 -0.621827 6 6 0 0.427377 -0.407990 -0.463574 7 6 0 -0.909651 -0.343882 0.238446 8 6 0 -2.085686 -0.829975 -0.643603 9 8 0 -1.229643 1.007114 0.609569 10 6 0 -3.250932 -0.024822 -0.045586 11 8 0 -2.284573 -2.217367 -0.648261 12 6 0 -2.573397 1.313714 0.252536 13 8 0 -3.622657 -0.722101 1.143283 14 8 0 -2.627230 2.079438 -0.926190 15 1 0 3.156216 0.899945 1.946799 16 1 0 3.652318 1.034893 -1.677745 17 1 0 0.593254 -1.421660 -0.845435 18 1 0 0.456464 0.308460 -1.293023 19 1 0 -0.865848 -0.960084 1.146340 20 1 0 -1.932101 -0.510385 -1.679550 21 1 0 -4.097100 0.087600 -0.730908 22 1 0 -2.724678 -2.418736 0.197881 23 1 0 -3.017672 1.851165 1.102345 24 1 0 -4.483497 -0.399037 1.446593 25 1 0 -1.954518 2.774505 -0.843461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319911 0.2803088 0.2586158 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1153.7308422659 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33377395 A.U. after 12 cycles Convg = 0.4783D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003040264 RMS 0.000660977 Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 5.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00291 0.00397 0.00706 0.01341 Eigenvalues --- 0.01365 0.02489 0.03014 0.03339 0.03907 Eigenvalues --- 0.04452 0.04813 0.05068 0.05242 0.05469 Eigenvalues --- 0.05509 0.05739 0.05790 0.06118 0.06519 Eigenvalues --- 0.06614 0.07628 0.07867 0.08861 0.10204 Eigenvalues --- 0.11626 0.13207 0.13832 0.14085 0.14419 Eigenvalues --- 0.14459 0.15871 0.15982 0.16121 0.16141 Eigenvalues --- 0.16553 0.17867 0.18792 0.19304 0.20867 Eigenvalues --- 0.21575 0.22093 0.22280 0.24373 0.25932 Eigenvalues --- 0.27943 0.28191 0.30146 0.34034 0.34162 Eigenvalues --- 0.34247 0.34340 0.34389 0.34637 0.38316 Eigenvalues --- 0.39368 0.40608 0.41704 0.43211 0.44668 Eigenvalues --- 0.51358 0.51458 0.52489 0.64263 0.75769 Eigenvalues --- 0.78116 0.90866 0.99705 1.020681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.283 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05624337 RMS(Int)= 0.00124571 Iteration 2 RMS(Cart)= 0.00227677 RMS(Int)= 0.00022978 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00022978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04699 -0.00262 0.00000 0.00199 0.00199 3.04898 R2 3.03358 0.00084 0.00000 0.00456 0.00456 3.03813 R3 3.06741 0.00201 0.00000 0.00105 0.00105 3.06846 R4 2.78896 -0.00159 0.00000 -0.00153 -0.00153 2.78743 R5 2.72455 0.00068 0.00000 -0.00042 -0.00042 2.72413 R6 1.84165 -0.00263 0.00000 -0.00235 -0.00235 1.83930 R7 1.84157 -0.00304 0.00000 -0.00395 -0.00395 1.83762 R8 2.85629 0.00032 0.00000 0.00225 0.00225 2.85855 R9 2.07083 -0.00006 0.00000 0.00046 0.00046 2.07130 R10 2.07193 -0.00016 0.00000 -0.00019 -0.00019 2.07174 R11 2.92594 -0.00049 0.00000 0.00132 0.00107 2.92700 R12 2.71577 0.00070 0.00000 0.00388 0.00370 2.71947 R13 2.07517 -0.00005 0.00000 -0.00120 -0.00120 2.07397 R14 2.90532 0.00032 0.00000 0.00142 0.00146 2.90679 R15 2.64861 0.00145 0.00000 0.00397 0.00397 2.65258 R16 2.06915 -0.00014 0.00000 -0.00023 -0.00023 2.06893 R17 2.69056 -0.00161 0.00000 -0.00782 -0.00768 2.68287 R18 2.89048 0.00026 0.00000 -0.00238 -0.00213 2.88836 R19 2.69760 -0.00092 0.00000 -0.00081 -0.00081 2.69679 R20 2.06863 0.00015 0.00000 0.00047 0.00047 2.06909 R21 1.84207 -0.00043 0.00000 -0.00048 -0.00048 1.84159 R22 2.65816 0.00201 0.00000 0.00844 0.00844 2.66659 R23 2.07733 -0.00020 0.00000 -0.00208 -0.00208 2.07525 R24 1.82963 0.00006 0.00000 0.00009 0.00009 1.82973 R25 1.83460 0.00013 0.00000 0.00045 0.00045 1.83504 A1 1.73502 0.00031 0.00000 0.00107 0.00107 1.73609 A2 1.78567 -0.00032 0.00000 -0.00566 -0.00566 1.78001 A3 2.07517 0.00043 0.00000 0.00297 0.00297 2.07814 A4 1.84434 0.00015 0.00000 0.00366 0.00367 1.84801 A5 2.00904 -0.00052 0.00000 -0.00365 -0.00365 2.00539 A6 1.98075 -0.00001 0.00000 0.00157 0.00157 1.98233 A7 2.09346 -0.00210 0.00000 -0.00563 -0.00563 2.08782 A8 1.95283 0.00033 0.00000 0.00183 0.00183 1.95466 A9 1.90946 -0.00051 0.00000 0.00183 0.00183 1.91129 A10 1.89505 0.00044 0.00000 0.00232 0.00232 1.89737 A11 1.90843 -0.00011 0.00000 0.00082 0.00082 1.90925 A12 1.90817 -0.00009 0.00000 -0.00009 -0.00008 1.90808 A13 1.91238 -0.00007 0.00000 -0.00042 -0.00042 1.91196 A14 1.92529 -0.00029 0.00000 -0.00179 -0.00179 1.92351 A15 1.91433 0.00012 0.00000 -0.00080 -0.00080 1.91353 A16 1.97575 -0.00091 0.00000 -0.00922 -0.00885 1.96689 A17 1.93561 0.00060 0.00000 0.00394 0.00439 1.94000 A18 1.90171 0.00027 0.00000 0.00233 0.00212 1.90383 A19 1.84743 -0.00017 0.00000 0.00916 0.00825 1.85568 A20 1.90193 0.00050 0.00000 0.00206 0.00222 1.90415 A21 1.89957 -0.00029 0.00000 -0.00836 -0.00821 1.89136 A22 1.76163 0.00013 0.00000 0.01275 0.01186 1.77349 A23 2.00473 -0.00037 0.00000 -0.00992 -0.00949 1.99524 A24 1.91857 0.00004 0.00000 0.00380 0.00386 1.92243 A25 1.99560 0.00028 0.00000 -0.00018 0.00020 1.99580 A26 1.89807 0.00006 0.00000 -0.00285 -0.00272 1.89536 A27 1.88145 -0.00011 0.00000 -0.00262 -0.00281 1.87864 A28 1.92605 0.00016 0.00000 0.00002 -0.00150 1.92454 A29 1.77050 -0.00024 0.00000 0.00154 0.00114 1.77164 A30 1.83952 0.00031 0.00000 0.00493 0.00505 1.84457 A31 1.97809 -0.00006 0.00000 -0.00525 -0.00513 1.97297 A32 1.96111 -0.00051 0.00000 -0.00014 -0.00018 1.96092 A33 1.95470 0.00040 0.00000 0.00109 0.00132 1.95603 A34 1.95010 0.00005 0.00000 -0.00179 -0.00187 1.94823 A35 1.83969 0.00076 0.00000 0.00053 0.00053 1.84023 A36 1.85301 0.00037 0.00000 0.00263 0.00212 1.85513 A37 1.94280 -0.00010 0.00000 0.00591 0.00606 1.94885 A38 1.86802 0.00003 0.00000 -0.00559 -0.00545 1.86257 A39 1.87140 -0.00043 0.00000 -0.00955 -0.00937 1.86203 A40 1.98177 0.00015 0.00000 0.01077 0.01086 1.99263 A41 1.94571 -0.00001 0.00000 -0.00341 -0.00346 1.94225 A42 1.90651 -0.00065 0.00000 -0.00299 -0.00299 1.90351 A43 1.86692 -0.00075 0.00000 -0.00470 -0.00470 1.86222 D1 -3.11121 -0.00033 0.00000 -0.03416 -0.03417 3.13781 D2 1.27920 -0.00050 0.00000 -0.03693 -0.03693 1.24227 D3 -0.91826 -0.00050 0.00000 -0.03624 -0.03624 -0.95449 D4 -0.60625 0.00024 0.00000 -0.00864 -0.00865 -0.61489 D5 1.23896 0.00004 0.00000 -0.01341 -0.01341 1.22555 D6 -2.84404 -0.00022 0.00000 -0.01101 -0.01101 -2.85505 D7 -2.40985 -0.00061 0.00000 -0.05359 -0.05359 -2.46344 D8 2.06529 -0.00087 0.00000 -0.05388 -0.05387 2.01142 D9 -0.15212 -0.00031 0.00000 -0.05303 -0.05303 -0.20515 D10 3.11437 0.00016 0.00000 0.00183 0.00183 3.11621 D11 1.02857 0.00004 0.00000 0.00048 0.00048 1.02905 D12 -1.06750 0.00002 0.00000 0.00101 0.00101 -1.06649 D13 -3.03025 -0.00025 0.00000 -0.00137 -0.00168 -3.03193 D14 1.17944 0.00015 0.00000 -0.00964 -0.00932 1.17012 D15 -0.91111 -0.00003 0.00000 -0.00322 -0.00323 -0.91433 D16 -0.94692 -0.00016 0.00000 0.00076 0.00045 -0.94647 D17 -3.02041 0.00025 0.00000 -0.00750 -0.00719 -3.02760 D18 1.17222 0.00007 0.00000 -0.00108 -0.00109 1.17113 D19 1.16227 -0.00024 0.00000 -0.00163 -0.00194 1.16033 D20 -0.91122 0.00017 0.00000 -0.00990 -0.00958 -0.92080 D21 -3.00177 -0.00001 0.00000 -0.00348 -0.00349 -3.00526 D22 -2.65712 0.00015 0.00000 0.06778 0.06786 -2.58926 D23 1.47032 -0.00008 0.00000 0.06463 0.06468 1.53500 D24 -0.65476 0.00029 0.00000 0.07222 0.07214 -0.58262 D25 -0.53336 0.00023 0.00000 0.07336 0.07356 -0.45980 D26 -2.68910 0.00000 0.00000 0.07022 0.07038 -2.61872 D27 1.46900 0.00037 0.00000 0.07781 0.07785 1.54684 D28 1.50705 0.00005 0.00000 0.06947 0.06946 1.57650 D29 -0.64870 -0.00017 0.00000 0.06632 0.06628 -0.58242 D30 -2.77378 0.00020 0.00000 0.07392 0.07374 -2.70004 D31 2.33084 -0.00091 0.00000 -0.09056 -0.09047 2.24037 D32 0.18148 -0.00004 0.00000 -0.08749 -0.08757 0.09391 D33 -1.86051 -0.00040 0.00000 -0.09060 -0.09042 -1.95093 D34 0.66067 -0.00038 0.00000 -0.03580 -0.03612 0.62456 D35 -1.38629 0.00017 0.00000 -0.03810 -0.03827 -1.42457 D36 2.75913 -0.00007 0.00000 -0.03610 -0.03632 2.72280 D37 2.82269 -0.00060 0.00000 -0.03942 -0.03958 2.78310 D38 0.77572 -0.00005 0.00000 -0.04172 -0.04174 0.73398 D39 -1.36205 -0.00029 0.00000 -0.03972 -0.03979 -1.40184 D40 -1.35699 -0.00051 0.00000 -0.04497 -0.04500 -1.40200 D41 2.87923 0.00004 0.00000 -0.04727 -0.04716 2.83206 D42 0.74146 -0.00020 0.00000 -0.04527 -0.04521 0.69625 D43 1.34198 0.00031 0.00000 0.05309 0.05279 1.39476 D44 -0.68336 0.00020 0.00000 0.04361 0.04391 -0.63945 D45 -2.79609 0.00003 0.00000 0.04925 0.04925 -2.74683 D46 0.25555 -0.00008 0.00000 0.06536 0.06541 0.32096 D47 -1.77537 0.00026 0.00000 0.07216 0.07222 -1.70315 D48 2.37770 0.00031 0.00000 0.07644 0.07639 2.45409 D49 -0.58311 0.00029 0.00000 -0.01504 -0.01501 -0.59812 D50 1.49531 0.00015 0.00000 -0.01163 -0.01162 1.48370 D51 -2.63075 -0.00007 0.00000 -0.01582 -0.01575 -2.64650 D52 1.37337 0.00032 0.00000 -0.00863 -0.00867 1.36469 D53 -2.83140 0.00018 0.00000 -0.00522 -0.00528 -2.83667 D54 -0.67428 -0.00004 0.00000 -0.00941 -0.00941 -0.68369 D55 -2.69801 0.00031 0.00000 -0.01028 -0.01027 -2.70828 D56 -0.61959 0.00017 0.00000 -0.00687 -0.00687 -0.62646 D57 1.53753 -0.00006 0.00000 -0.01106 -0.01101 1.52653 D58 -2.89614 -0.00022 0.00000 0.00399 0.00379 -2.89235 D59 1.47380 0.00012 0.00000 -0.00039 -0.00018 1.47362 D60 -0.74048 -0.00005 0.00000 -0.00028 -0.00030 -0.74078 D61 -0.78988 -0.00014 0.00000 -0.02499 -0.02522 -0.81510 D62 -2.80951 -0.00028 0.00000 -0.02572 -0.02549 -2.83500 D63 1.29458 -0.00017 0.00000 -0.03038 -0.03038 1.26420 Item Value Threshold Converged? Maximum Force 0.003040 0.002500 NO RMS Force 0.000661 0.001667 YES Maximum Displacement 0.181790 0.010000 NO RMS Displacement 0.056478 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.613453 0.000000 3 O 1.607711 2.457967 0.000000 4 O 1.623760 2.515568 2.578799 0.000000 5 O 1.475045 2.663001 2.599510 2.593936 0.000000 6 C 2.642092 1.441550 3.843228 3.146700 3.259235 7 C 3.931873 2.401110 4.809155 4.448019 4.645416 8 C 5.181511 3.795233 6.248207 5.559769 5.651715 9 O 4.423313 2.908312 5.045816 4.600587 5.460167 10 C 6.252887 4.748052 7.124838 6.486316 6.943435 11 O 5.758807 4.471293 6.834133 6.402349 5.933664 12 C 5.726353 4.253304 6.440249 5.727698 6.688180 13 O 6.820042 5.236446 7.492691 7.316199 7.484139 14 O 5.995382 4.743923 6.875909 5.633025 6.935764 15 H 2.168904 2.451158 0.973316 2.852993 3.412634 16 H 2.153330 3.286191 3.185158 0.972426 2.585662 17 H 2.883803 2.080553 4.219693 3.621521 2.970467 18 H 2.899134 2.079900 4.222888 2.802490 3.570518 19 H 4.128435 2.580413 4.762547 4.972005 4.767197 20 H 5.206872 4.028592 6.457879 5.334444 5.597449 21 H 7.108770 5.674714 8.077863 7.202855 7.740193 22 H 6.256300 4.861567 7.159386 6.999251 6.512395 23 H 6.415539 4.922790 6.913229 6.422306 7.486147 24 H 7.692419 6.097125 8.308992 8.113143 8.414613 25 H 5.673037 4.549984 6.454592 5.127721 6.739645 6 7 8 9 10 6 C 0.000000 7 C 1.512678 0.000000 8 C 2.548577 1.548903 0.000000 9 O 2.435219 1.439082 2.392274 0.000000 10 C 3.709727 2.392573 1.538205 2.359918 0.000000 11 O 3.286829 2.481962 1.403684 3.607312 2.473247 12 C 3.497222 2.345648 2.374938 1.419716 1.528454 13 O 4.411902 2.929354 2.364241 2.993489 1.427079 14 O 3.864743 3.155757 2.960462 2.342166 2.359228 15 H 3.871224 4.596363 6.107142 4.582575 6.793375 16 H 3.736676 5.144001 6.111164 5.415271 7.137746 17 H 1.096082 2.144546 2.742049 3.372928 4.161598 18 H 1.096320 2.153104 2.849954 2.645755 3.880220 19 H 2.139662 1.097496 2.171650 2.066591 2.877778 20 H 2.628055 2.183094 1.094828 2.885621 2.153788 21 H 4.522172 3.361856 2.209835 3.295958 1.094918 22 H 3.853150 2.775718 1.910045 3.738243 2.451803 23 H 4.392888 3.180342 3.339819 2.029417 2.217346 24 H 5.302903 3.813909 3.212408 3.632630 1.968927 25 H 3.899420 3.434804 3.613899 2.413551 3.183985 11 12 13 14 15 11 O 0.000000 12 C 3.651200 0.000000 13 O 2.679169 2.455970 0.000000 14 O 4.316353 1.411100 3.620057 0.000000 15 H 6.813203 5.969440 7.118729 6.462694 0.000000 16 H 6.873484 6.470272 8.030666 6.257696 3.640902 17 H 3.025145 4.296078 4.771801 4.656490 4.458821 18 H 3.811383 3.479704 4.865090 3.430279 4.240475 19 H 2.583904 3.011891 2.870352 4.075710 4.540579 20 H 2.024918 2.757496 3.293576 2.793267 6.393699 21 H 2.949069 2.189235 2.094539 2.476651 7.768820 22 H 0.974527 3.717207 2.115856 4.620962 7.056043 23 H 4.489539 1.098173 2.655176 2.078973 6.316182 24 H 3.533504 2.826398 0.968251 3.898016 7.870158 25 H 5.012786 1.929137 4.351994 0.971063 5.990596 16 17 18 19 20 16 H 0.000000 17 H 4.000377 0.000000 18 H 3.300903 1.791922 0.000000 19 H 5.700537 2.513656 3.051551 0.000000 20 H 5.759346 2.753928 2.533687 3.046495 0.000000 21 H 7.782919 4.894806 4.514266 3.927013 2.418886 22 H 7.551229 3.702637 4.489288 2.570627 2.785639 23 H 7.231209 5.242846 4.435766 3.606565 3.829526 24 H 8.847182 5.713048 5.677747 3.781461 4.027237 25 H 5.779094 4.816994 3.347734 4.362846 3.423851 21 22 23 24 25 21 H 0.000000 22 H 3.003767 0.000000 23 H 2.766443 4.361333 0.000000 24 H 2.260014 2.935423 2.716860 0.000000 25 H 3.432740 5.343015 2.387550 4.652336 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.003336 -0.113411 0.028077 2 8 0 1.461959 -0.105400 0.504863 3 8 0 3.711599 0.282795 1.415924 4 8 0 3.075335 1.215131 -0.902722 5 8 0 3.545670 -1.320484 -0.623540 6 6 0 0.420930 -0.411397 -0.444183 7 6 0 -0.912903 -0.368588 0.268034 8 6 0 -2.085204 -0.835615 -0.630128 9 8 0 -1.234130 0.969529 0.689003 10 6 0 -3.247101 0.015590 -0.090201 11 8 0 -2.319480 -2.219319 -0.601720 12 6 0 -2.534975 1.325651 0.245638 13 8 0 -3.713359 -0.662976 1.075435 14 8 0 -2.490753 2.079857 -0.946176 15 1 0 3.176202 0.910627 1.932180 16 1 0 3.636309 1.038992 -1.677251 17 1 0 0.585668 -1.414436 -0.854269 18 1 0 0.441073 0.326075 -1.255137 19 1 0 -0.865140 -1.009026 1.158009 20 1 0 -1.898923 -0.551995 -1.671045 21 1 0 -4.049218 0.159062 -0.821549 22 1 0 -2.824879 -2.380114 0.215849 23 1 0 -3.001618 1.894985 1.060554 24 1 0 -4.576246 -0.302937 1.327046 25 1 0 -1.812461 2.763023 -0.819023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2421904 0.2810953 0.2592880 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1154.4190223607 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33418300 A.U. after 12 cycles Convg = 0.4527D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003405393 RMS 0.000485144 Step number 16 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 3.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00291 0.00403 0.00690 0.01341 Eigenvalues --- 0.01363 0.02482 0.03032 0.03249 0.03821 Eigenvalues --- 0.04446 0.04838 0.05078 0.05181 0.05455 Eigenvalues --- 0.05501 0.05762 0.05809 0.06075 0.06559 Eigenvalues --- 0.06627 0.07616 0.07804 0.09043 0.10276 Eigenvalues --- 0.11625 0.13506 0.13872 0.14126 0.14330 Eigenvalues --- 0.14444 0.15739 0.15898 0.16065 0.16205 Eigenvalues --- 0.16592 0.17873 0.18748 0.19332 0.20598 Eigenvalues --- 0.21470 0.22005 0.22207 0.24135 0.25858 Eigenvalues --- 0.28034 0.28196 0.30154 0.34020 0.34151 Eigenvalues --- 0.34239 0.34355 0.34391 0.34636 0.37638 Eigenvalues --- 0.38865 0.40432 0.41445 0.43207 0.44682 Eigenvalues --- 0.51354 0.51458 0.52480 0.64417 0.73804 Eigenvalues --- 0.77559 0.90141 0.99997 1.019941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.367 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05038930 RMS(Int)= 0.00100651 Iteration 2 RMS(Cart)= 0.00197991 RMS(Int)= 0.00017706 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00017706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04898 -0.00341 0.00000 -0.00117 -0.00117 3.04782 R2 3.03813 -0.00071 0.00000 0.00348 0.00348 3.04161 R3 3.06846 0.00169 0.00000 0.00370 0.00370 3.07217 R4 2.78743 -0.00084 0.00000 -0.00188 -0.00188 2.78555 R5 2.72413 0.00093 0.00000 0.00235 0.00235 2.72648 R6 1.83930 -0.00149 0.00000 -0.00256 -0.00256 1.83674 R7 1.83762 -0.00102 0.00000 -0.00280 -0.00280 1.83481 R8 2.85855 0.00009 0.00000 0.00196 0.00196 2.86051 R9 2.07130 -0.00010 0.00000 0.00002 0.00002 2.07131 R10 2.07174 -0.00016 0.00000 -0.00071 -0.00071 2.07103 R11 2.92700 -0.00008 0.00000 0.00252 0.00245 2.92945 R12 2.71947 0.00014 0.00000 0.00274 0.00262 2.72209 R13 2.07397 -0.00006 0.00000 -0.00138 -0.00138 2.07259 R14 2.90679 0.00035 0.00000 0.00127 0.00137 2.90815 R15 2.65258 0.00048 0.00000 0.00358 0.00358 2.65615 R16 2.06893 -0.00003 0.00000 -0.00001 -0.00001 2.06892 R17 2.68287 -0.00149 0.00000 -0.00978 -0.00979 2.67309 R18 2.88836 0.00062 0.00000 0.00008 0.00017 2.88853 R19 2.69679 -0.00068 0.00000 -0.00222 -0.00222 2.69457 R20 2.06909 0.00001 0.00000 0.00024 0.00024 2.06934 R21 1.84159 -0.00006 0.00000 -0.00042 -0.00042 1.84117 R22 2.66659 0.00090 0.00000 0.00754 0.00754 2.67414 R23 2.07525 0.00018 0.00000 -0.00075 -0.00075 2.07450 R24 1.82973 -0.00005 0.00000 -0.00006 -0.00006 1.82967 R25 1.83504 0.00006 0.00000 0.00042 0.00042 1.83547 A1 1.73609 0.00022 0.00000 0.00160 0.00161 1.73770 A2 1.78001 -0.00033 0.00000 -0.00525 -0.00525 1.77477 A3 2.07814 0.00057 0.00000 0.00546 0.00546 2.08360 A4 1.84801 0.00016 0.00000 0.00328 0.00328 1.85129 A5 2.00539 -0.00055 0.00000 -0.00511 -0.00511 2.00028 A6 1.98233 -0.00003 0.00000 0.00016 0.00017 1.98249 A7 2.08782 -0.00111 0.00000 -0.00813 -0.00813 2.07969 A8 1.95466 -0.00006 0.00000 -0.00094 -0.00094 1.95372 A9 1.91129 -0.00057 0.00000 -0.00224 -0.00224 1.90906 A10 1.89737 0.00012 0.00000 0.00125 0.00125 1.89862 A11 1.90925 -0.00011 0.00000 -0.00048 -0.00048 1.90877 A12 1.90808 0.00005 0.00000 0.00051 0.00051 1.90859 A13 1.91196 0.00006 0.00000 0.00086 0.00086 1.91282 A14 1.92351 -0.00025 0.00000 -0.00324 -0.00324 1.92026 A15 1.91353 0.00012 0.00000 0.00110 0.00110 1.91463 A16 1.96689 -0.00035 0.00000 -0.00801 -0.00776 1.95913 A17 1.94000 0.00011 0.00000 -0.00044 -0.00019 1.93981 A18 1.90383 0.00017 0.00000 0.00454 0.00441 1.90825 A19 1.85568 -0.00012 0.00000 0.00278 0.00215 1.85784 A20 1.90415 0.00026 0.00000 0.00551 0.00564 1.90978 A21 1.89136 -0.00008 0.00000 -0.00432 -0.00419 1.88718 A22 1.77349 -0.00014 0.00000 0.00617 0.00564 1.77913 A23 1.99524 0.00019 0.00000 -0.00534 -0.00502 1.99022 A24 1.92243 -0.00003 0.00000 0.00343 0.00342 1.92584 A25 1.99580 -0.00010 0.00000 -0.00351 -0.00334 1.99246 A26 1.89536 0.00029 0.00000 0.00306 0.00317 1.89853 A27 1.87864 -0.00017 0.00000 -0.00285 -0.00295 1.87569 A28 1.92454 0.00041 0.00000 -0.00157 -0.00290 1.92165 A29 1.77164 -0.00019 0.00000 -0.00450 -0.00478 1.76686 A30 1.84457 -0.00001 0.00000 -0.00059 -0.00052 1.84405 A31 1.97297 0.00002 0.00000 -0.00093 -0.00083 1.97213 A32 1.96092 -0.00015 0.00000 -0.00157 -0.00163 1.95929 A33 1.95603 0.00001 0.00000 0.00117 0.00135 1.95738 A34 1.94823 0.00028 0.00000 0.00534 0.00528 1.95351 A35 1.84023 0.00042 0.00000 0.00372 0.00372 1.84394 A36 1.85513 0.00004 0.00000 -0.00305 -0.00362 1.85152 A37 1.94885 -0.00028 0.00000 0.00263 0.00277 1.95162 A38 1.86257 0.00028 0.00000 0.00084 0.00103 1.86360 A39 1.86203 0.00028 0.00000 -0.00338 -0.00319 1.85884 A40 1.99263 -0.00049 0.00000 0.00186 0.00197 1.99460 A41 1.94225 0.00014 0.00000 0.00109 0.00100 1.94325 A42 1.90351 -0.00018 0.00000 -0.00234 -0.00234 1.90117 A43 1.86222 0.00009 0.00000 -0.00109 -0.00109 1.86113 D1 3.13781 -0.00013 0.00000 -0.02856 -0.02857 3.10924 D2 1.24227 -0.00028 0.00000 -0.03116 -0.03116 1.21112 D3 -0.95449 -0.00033 0.00000 -0.03059 -0.03059 -0.98508 D4 -0.61489 0.00027 0.00000 -0.00237 -0.00237 -0.61726 D5 1.22555 0.00003 0.00000 -0.00661 -0.00661 1.21894 D6 -2.85505 -0.00027 0.00000 -0.00737 -0.00737 -2.86242 D7 -2.46344 -0.00056 0.00000 -0.04534 -0.04534 -2.50878 D8 2.01142 -0.00072 0.00000 -0.04620 -0.04620 1.96522 D9 -0.20515 -0.00011 0.00000 -0.04222 -0.04222 -0.24737 D10 3.11621 0.00024 0.00000 0.00895 0.00895 3.12515 D11 1.02905 0.00015 0.00000 0.00743 0.00743 1.03649 D12 -1.06649 0.00004 0.00000 0.00607 0.00607 -1.06042 D13 -3.03193 -0.00018 0.00000 -0.00694 -0.00716 -3.03909 D14 1.17012 0.00013 0.00000 -0.00476 -0.00454 1.16558 D15 -0.91433 0.00005 0.00000 -0.00205 -0.00206 -0.91640 D16 -0.94647 -0.00020 0.00000 -0.00626 -0.00647 -0.95294 D17 -3.02760 0.00011 0.00000 -0.00408 -0.00386 -3.03145 D18 1.17113 0.00003 0.00000 -0.00137 -0.00138 1.16975 D19 1.16033 -0.00017 0.00000 -0.00639 -0.00661 1.15372 D20 -0.92080 0.00015 0.00000 -0.00421 -0.00399 -0.92479 D21 -3.00526 0.00006 0.00000 -0.00150 -0.00151 -3.00677 D22 -2.58926 0.00012 0.00000 0.05714 0.05716 -2.53210 D23 1.53500 0.00024 0.00000 0.06017 0.06018 1.59518 D24 -0.58262 0.00036 0.00000 0.06506 0.06500 -0.51762 D25 -0.45980 -0.00004 0.00000 0.05361 0.05368 -0.40612 D26 -2.61872 0.00008 0.00000 0.05664 0.05670 -2.56202 D27 1.54684 0.00020 0.00000 0.06154 0.06152 1.60836 D28 1.57650 -0.00006 0.00000 0.05280 0.05276 1.62927 D29 -0.58242 0.00006 0.00000 0.05583 0.05579 -0.52663 D30 -2.70004 0.00018 0.00000 0.06073 0.06061 -2.63943 D31 2.24037 -0.00041 0.00000 -0.08682 -0.08678 2.15359 D32 0.09391 0.00003 0.00000 -0.07852 -0.07854 0.01538 D33 -1.95093 -0.00018 0.00000 -0.08425 -0.08414 -2.03506 D34 0.62456 -0.00009 0.00000 -0.01358 -0.01383 0.61072 D35 -1.42457 0.00016 0.00000 -0.00972 -0.00984 -1.43441 D36 2.72280 -0.00019 0.00000 -0.01539 -0.01554 2.70726 D37 2.78310 -0.00001 0.00000 -0.01784 -0.01800 2.76510 D38 0.73398 0.00024 0.00000 -0.01399 -0.01400 0.71998 D39 -1.40184 -0.00012 0.00000 -0.01966 -0.01970 -1.42154 D40 -1.40200 -0.00009 0.00000 -0.02158 -0.02167 -1.42367 D41 2.83206 0.00016 0.00000 -0.01773 -0.01767 2.81439 D42 0.69625 -0.00020 0.00000 -0.02339 -0.02338 0.67287 D43 1.39476 -0.00007 0.00000 0.02225 0.02210 1.41686 D44 -0.63945 0.00006 0.00000 0.02058 0.02076 -0.61870 D45 -2.74683 -0.00011 0.00000 0.02099 0.02097 -2.72587 D46 0.32096 0.00001 0.00000 0.07104 0.07108 0.39204 D47 -1.70315 -0.00020 0.00000 0.07549 0.07557 -1.62758 D48 2.45409 -0.00039 0.00000 0.07203 0.07199 2.52608 D49 -0.59812 0.00000 0.00000 -0.03304 -0.03301 -0.63113 D50 1.48370 -0.00015 0.00000 -0.03324 -0.03322 1.45047 D51 -2.64650 -0.00009 0.00000 -0.03312 -0.03301 -2.67951 D52 1.36469 -0.00016 0.00000 -0.03671 -0.03676 1.32794 D53 -2.83667 -0.00032 0.00000 -0.03692 -0.03697 -2.87364 D54 -0.68369 -0.00026 0.00000 -0.03679 -0.03675 -0.72044 D55 -2.70828 0.00010 0.00000 -0.02983 -0.02983 -2.73811 D56 -0.62646 -0.00006 0.00000 -0.03003 -0.03005 -0.65651 D57 1.52653 -0.00000 0.00000 -0.02990 -0.02983 1.49670 D58 -2.89235 -0.00019 0.00000 -0.00224 -0.00239 -2.89474 D59 1.47362 0.00011 0.00000 0.00404 0.00420 1.47782 D60 -0.74078 -0.00001 0.00000 -0.00060 -0.00061 -0.74139 D61 -0.81510 -0.00023 0.00000 -0.03097 -0.03123 -0.84633 D62 -2.83500 -0.00030 0.00000 -0.02672 -0.02648 -2.86148 D63 1.26420 0.00003 0.00000 -0.02742 -0.02739 1.23681 Item Value Threshold Converged? Maximum Force 0.003405 0.002500 NO RMS Force 0.000485 0.001667 YES Maximum Displacement 0.155919 0.010000 NO RMS Displacement 0.050937 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.612835 0.000000 3 O 1.609550 2.460571 0.000000 4 O 1.625720 2.511259 2.585023 0.000000 5 O 1.474047 2.665870 2.596024 2.594933 0.000000 6 C 2.636352 1.442792 3.844081 3.115518 3.268559 7 C 3.930712 2.404040 4.817797 4.422976 4.655488 8 C 5.172985 3.795264 6.253267 5.514174 5.658959 9 O 4.419510 2.909151 5.041615 4.580677 5.466997 10 C 6.235632 4.746375 7.127194 6.415085 6.944082 11 O 5.785492 4.491680 6.870199 6.394710 5.984947 12 C 5.674691 4.223335 6.404289 5.627201 6.650893 13 O 6.844008 5.264363 7.540537 7.282704 7.531108 14 O 5.850100 4.640505 6.750150 5.431339 6.799290 15 H 2.168963 2.454427 0.971962 2.855200 3.409085 16 H 2.152515 3.292461 3.169948 0.970942 2.589377 17 H 2.878934 2.081297 4.228000 3.587087 2.981974 18 H 2.889192 2.081058 4.210376 2.758508 3.581897 19 H 4.137292 2.588067 4.789016 4.961456 4.781456 20 H 5.171658 4.012902 6.437550 5.268447 5.568007 21 H 7.070139 5.659285 8.060785 7.102214 7.719131 22 H 6.311731 4.906365 7.229260 7.008981 6.597928 23 H 6.388060 4.919305 6.906258 6.334316 7.473650 24 H 7.708480 6.120030 8.351745 8.064840 8.454803 25 H 5.521280 4.444312 6.312610 4.922351 6.598783 6 7 8 9 10 6 C 0.000000 7 C 1.513718 0.000000 8 C 2.543913 1.550199 0.000000 9 O 2.437058 1.440470 2.396346 0.000000 10 C 3.694691 2.399640 1.538929 2.352748 0.000000 11 O 3.311440 2.480606 1.405576 3.595479 2.472766 12 C 3.454847 2.340191 2.370922 1.414537 1.528546 13 O 4.423370 2.942165 2.363448 2.963200 1.425905 14 O 3.749461 3.112798 2.932932 2.343379 2.359636 15 H 3.870319 4.605150 6.111969 4.576607 6.796316 16 H 3.731497 5.141472 6.091862 5.415777 7.087448 17 H 1.096092 2.146092 2.738785 3.375416 4.155315 18 H 1.095943 2.151388 2.837643 2.645880 3.834162 19 H 2.143260 1.096768 2.176410 2.064202 2.916525 20 H 2.605158 2.186723 1.094825 2.921999 2.156766 21 H 4.493137 3.364843 2.209993 3.294832 1.095046 22 H 3.894576 2.786764 1.914101 3.715878 2.446939 23 H 4.371112 3.195853 3.343830 2.025452 2.218477 24 H 5.306937 3.825152 3.211227 3.600485 1.966313 25 H 3.794023 3.403672 3.602957 2.427811 3.187664 11 12 13 14 15 11 O 0.000000 12 C 3.645038 0.000000 13 O 2.669693 2.453750 0.000000 14 O 4.296490 1.415093 3.624882 0.000000 15 H 6.842025 5.937079 7.162320 6.349840 0.000000 16 H 6.897381 6.387276 8.017609 6.069926 3.623297 17 H 3.065240 4.261238 4.801918 4.540972 4.465638 18 H 3.836025 3.403188 4.842511 3.269789 4.222959 19 H 2.570740 3.038787 2.927463 4.062063 4.570104 20 H 2.024398 2.767462 3.291780 2.773180 6.379775 21 H 2.956021 2.190369 2.097267 2.486156 7.754354 22 H 0.974307 3.707981 2.102435 4.603981 7.114841 23 H 4.491937 1.097776 2.666265 2.082835 6.312386 24 H 3.526366 2.824397 0.968221 3.913856 7.909161 25 H 5.005199 1.932050 4.353897 0.971287 5.859652 16 17 18 19 20 16 H 0.000000 17 H 3.990843 0.000000 18 H 3.291992 1.792316 0.000000 19 H 5.706335 2.518045 3.052076 0.000000 20 H 5.718327 2.710121 2.514765 3.042114 0.000000 21 H 7.701689 4.871734 4.449852 3.961172 2.415503 22 H 7.590539 3.769914 4.515808 2.589506 2.784194 23 H 7.154430 5.231666 4.367002 3.669712 3.838398 24 H 8.817271 5.736847 5.641716 3.841095 4.024736 25 H 5.587990 4.711880 3.201139 4.351928 3.429892 21 22 23 24 25 21 H 0.000000 22 H 3.004255 0.000000 23 H 2.757786 4.363024 0.000000 24 H 2.261914 2.922738 2.722506 0.000000 25 H 3.441801 5.334112 2.380504 4.659250 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.990936 -0.123695 0.023580 2 8 0 1.457947 -0.138552 0.524539 3 8 0 3.719014 0.275095 1.402536 4 8 0 3.021385 1.211194 -0.903841 5 8 0 3.546171 -1.316498 -0.641063 6 6 0 0.410275 -0.420022 -0.426675 7 6 0 -0.920943 -0.397251 0.293521 8 6 0 -2.092095 -0.833307 -0.623742 9 8 0 -1.238175 0.929127 0.757243 10 6 0 -3.240386 0.058618 -0.119559 11 8 0 -2.371364 -2.210165 -0.579991 12 6 0 -2.487513 1.340310 0.236668 13 8 0 -3.761474 -0.599767 1.032918 14 8 0 -2.341456 2.068687 -0.967750 15 1 0 3.185765 0.894171 1.928939 16 1 0 3.603254 1.060548 -1.666378 17 1 0 0.574134 -1.411145 -0.865131 18 1 0 0.422800 0.339915 -1.216250 19 1 0 -0.873641 -1.061262 1.165159 20 1 0 -1.876283 -0.574672 -1.665459 21 1 0 -4.012718 0.230332 -0.876621 22 1 0 -2.914581 -2.342947 0.217855 23 1 0 -2.970679 1.946456 1.014002 24 1 0 -4.617523 -0.207650 1.258476 25 1 0 -1.656970 2.738618 -0.806286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519576 0.2829580 0.2613216 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1156.3179589748 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33436280 A.U. after 12 cycles Convg = 0.4469D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003098573 RMS 0.000382384 Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00292 0.00364 0.00729 0.01334 Eigenvalues --- 0.01351 0.02411 0.03053 0.03159 0.03729 Eigenvalues --- 0.04406 0.04879 0.05074 0.05324 0.05441 Eigenvalues --- 0.05505 0.05776 0.05832 0.06093 0.06531 Eigenvalues --- 0.06650 0.07699 0.07755 0.08960 0.10244 Eigenvalues --- 0.11635 0.13484 0.13729 0.14070 0.14264 Eigenvalues --- 0.14419 0.15667 0.15871 0.16077 0.16229 Eigenvalues --- 0.16678 0.17877 0.18706 0.19331 0.20443 Eigenvalues --- 0.21415 0.22023 0.22266 0.24734 0.25818 Eigenvalues --- 0.28061 0.28404 0.30164 0.33986 0.34130 Eigenvalues --- 0.34235 0.34362 0.34391 0.34632 0.37371 Eigenvalues --- 0.38809 0.40926 0.41598 0.43267 0.44625 Eigenvalues --- 0.51371 0.51460 0.52496 0.63229 0.73239 Eigenvalues --- 0.77302 0.87733 0.99639 1.024701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.606 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25968 -0.25968 Cosine: 0.606 > 0.500 Length: 1.643 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03111958 RMS(Int)= 0.00030763 Iteration 2 RMS(Cart)= 0.00051006 RMS(Int)= 0.00007886 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007886 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04782 -0.00310 -0.00030 -0.00536 -0.00566 3.04216 R2 3.04161 -0.00164 0.00090 -0.00258 -0.00168 3.03993 R3 3.07217 0.00076 0.00096 0.00016 0.00113 3.07329 R4 2.78555 0.00025 -0.00049 -0.00003 -0.00052 2.78503 R5 2.72648 0.00076 0.00061 0.00131 0.00192 2.72840 R6 1.83674 -0.00016 -0.00066 -0.00093 -0.00160 1.83514 R7 1.83481 0.00051 -0.00073 -0.00001 -0.00074 1.83407 R8 2.86051 0.00003 0.00051 0.00057 0.00108 2.86160 R9 2.07131 -0.00006 0.00000 -0.00018 -0.00017 2.07114 R10 2.07103 -0.00014 -0.00019 -0.00062 -0.00080 2.07023 R11 2.92945 0.00054 0.00064 0.00223 0.00280 2.93225 R12 2.72209 0.00023 0.00068 0.00065 0.00129 2.72338 R13 2.07259 -0.00016 -0.00036 -0.00091 -0.00127 2.07132 R14 2.90815 0.00062 0.00036 0.00291 0.00328 2.91143 R15 2.65615 -0.00031 0.00093 0.00038 0.00131 2.65746 R16 2.06892 -0.00025 -0.00000 -0.00048 -0.00049 2.06843 R17 2.67309 -0.00051 -0.00254 -0.00307 -0.00558 2.66751 R18 2.88853 0.00064 0.00005 0.00323 0.00333 2.89186 R19 2.69457 -0.00038 -0.00058 -0.00131 -0.00188 2.69269 R20 2.06934 -0.00004 0.00006 -0.00006 0.00000 2.06934 R21 1.84117 0.00003 -0.00011 -0.00018 -0.00028 1.84089 R22 2.67414 -0.00065 0.00196 -0.00058 0.00138 2.67552 R23 2.07450 0.00022 -0.00020 0.00059 0.00040 2.07489 R24 1.82967 0.00005 -0.00001 0.00020 0.00019 1.82986 R25 1.83547 -0.00014 0.00011 -0.00019 -0.00008 1.83538 A1 1.73770 0.00009 0.00042 0.00128 0.00170 1.73939 A2 1.77477 -0.00013 -0.00136 -0.00120 -0.00256 1.77221 A3 2.08360 0.00029 0.00142 0.00237 0.00380 2.08740 A4 1.85129 0.00002 0.00085 0.00058 0.00143 1.85272 A5 2.00028 -0.00026 -0.00133 -0.00257 -0.00390 1.99638 A6 1.98249 -0.00000 0.00004 -0.00027 -0.00023 1.98226 A7 2.07969 0.00048 -0.00211 0.00152 -0.00059 2.07910 A8 1.95372 -0.00002 -0.00024 0.00132 0.00107 1.95479 A9 1.90906 -0.00027 -0.00058 -0.00136 -0.00194 1.90711 A10 1.89862 -0.00022 0.00033 -0.00121 -0.00089 1.89773 A11 1.90877 -0.00006 -0.00012 -0.00134 -0.00146 1.90731 A12 1.90859 0.00006 0.00013 0.00019 0.00032 1.90891 A13 1.91282 0.00020 0.00022 0.00186 0.00208 1.91490 A14 1.92026 0.00000 -0.00084 -0.00079 -0.00163 1.91863 A15 1.91463 0.00001 0.00029 0.00127 0.00156 1.91619 A16 1.95913 0.00005 -0.00202 -0.00068 -0.00256 1.95657 A17 1.93981 -0.00015 -0.00005 -0.00275 -0.00268 1.93713 A18 1.90825 0.00004 0.00115 0.00048 0.00156 1.90981 A19 1.85784 0.00018 0.00056 0.00275 0.00301 1.86085 A20 1.90978 -0.00002 0.00146 0.00164 0.00315 1.91293 A21 1.88718 -0.00010 -0.00109 -0.00140 -0.00243 1.88475 A22 1.77913 -0.00034 0.00147 0.00251 0.00366 1.78279 A23 1.99022 0.00043 -0.00130 0.00121 0.00006 1.99028 A24 1.92584 -0.00008 0.00089 -0.00236 -0.00145 1.92439 A25 1.99246 0.00002 -0.00087 -0.00115 -0.00191 1.99055 A26 1.89853 0.00021 0.00082 0.00202 0.00292 1.90145 A27 1.87569 -0.00024 -0.00077 -0.00205 -0.00288 1.87281 A28 1.92165 0.00013 -0.00075 0.00172 0.00043 1.92208 A29 1.76686 0.00006 -0.00124 0.00410 0.00270 1.76956 A30 1.84405 0.00011 -0.00014 0.00126 0.00116 1.84521 A31 1.97213 0.00003 -0.00022 0.00019 0.00003 1.97217 A32 1.95929 -0.00023 -0.00042 -0.00310 -0.00353 1.95576 A33 1.95738 0.00004 0.00035 -0.00025 0.00018 1.95755 A34 1.95351 -0.00000 0.00137 -0.00161 -0.00028 1.95323 A35 1.84394 -0.00052 0.00096 -0.00146 -0.00049 1.84345 A36 1.85152 0.00007 -0.00094 0.00282 0.00168 1.85319 A37 1.95162 -0.00004 0.00072 0.00123 0.00199 1.95361 A38 1.86360 0.00015 0.00027 0.00173 0.00208 1.86568 A39 1.85884 0.00013 -0.00083 0.00123 0.00046 1.85930 A40 1.99460 -0.00026 0.00051 -0.00460 -0.00405 1.99055 A41 1.94325 -0.00006 0.00026 -0.00217 -0.00195 1.94130 A42 1.90117 0.00037 -0.00061 0.00204 0.00144 1.90261 A43 1.86113 0.00013 -0.00028 0.00101 0.00073 1.86185 D1 3.10924 -0.00005 -0.00742 -0.00645 -0.01387 3.09537 D2 1.21112 -0.00007 -0.00809 -0.00711 -0.01520 1.19591 D3 -0.98508 -0.00015 -0.00794 -0.00731 -0.01525 -1.00033 D4 -0.61726 0.00012 -0.00062 -0.00068 -0.00130 -0.61856 D5 1.21894 0.00002 -0.00172 -0.00137 -0.00309 1.21585 D6 -2.86242 -0.00015 -0.00191 -0.00306 -0.00497 -2.86738 D7 -2.50878 -0.00043 -0.01177 -0.01644 -0.02821 -2.53700 D8 1.96522 -0.00048 -0.01200 -0.01756 -0.02956 1.93567 D9 -0.24737 -0.00016 -0.01096 -0.01450 -0.02547 -0.27284 D10 3.12515 0.00023 0.00232 0.01101 0.01333 3.13849 D11 1.03649 0.00016 0.00193 0.01028 0.01221 1.04869 D12 -1.06042 0.00014 0.00158 0.00943 0.01100 -1.04942 D13 -3.03909 0.00004 -0.00186 -0.00423 -0.00618 -3.04527 D14 1.16558 -0.00011 -0.00118 -0.00539 -0.00647 1.15912 D15 -0.91640 0.00008 -0.00054 -0.00227 -0.00281 -0.91921 D16 -0.95294 -0.00005 -0.00168 -0.00549 -0.00727 -0.96021 D17 -3.03145 -0.00019 -0.00100 -0.00665 -0.00755 -3.03900 D18 1.16975 -0.00001 -0.00036 -0.00353 -0.00389 1.16586 D19 1.15372 0.00010 -0.00172 -0.00324 -0.00505 1.14867 D20 -0.92479 -0.00005 -0.00104 -0.00440 -0.00533 -0.93012 D21 -3.00677 0.00013 -0.00039 -0.00128 -0.00168 -3.00845 D22 -2.53210 0.00015 0.01484 0.02010 0.03495 -2.49715 D23 1.59518 0.00012 0.01563 0.01915 0.03479 1.62997 D24 -0.51762 0.00018 0.01688 0.02272 0.03957 -0.47805 D25 -0.40612 0.00010 0.01394 0.01812 0.03210 -0.37402 D26 -2.56202 0.00007 0.01472 0.01717 0.03193 -2.53009 D27 1.60836 0.00013 0.01598 0.02074 0.03671 1.64507 D28 1.62927 0.00007 0.01370 0.01880 0.03249 1.66176 D29 -0.52663 0.00004 0.01449 0.01785 0.03232 -0.49431 D30 -2.63943 0.00011 0.01574 0.02142 0.03710 -2.60233 D31 2.15359 0.00008 -0.02254 -0.01065 -0.03318 2.12040 D32 0.01538 -0.00000 -0.02039 -0.00995 -0.03038 -0.01501 D33 -2.03506 -0.00003 -0.02185 -0.01259 -0.03440 -2.06947 D34 0.61072 -0.00023 -0.00359 -0.01948 -0.02316 0.58756 D35 -1.43441 -0.00004 -0.00255 -0.01823 -0.02083 -1.45523 D36 2.70726 -0.00014 -0.00404 -0.01720 -0.02130 2.68596 D37 2.76510 0.00008 -0.00467 -0.01693 -0.02166 2.74344 D38 0.71998 0.00027 -0.00364 -0.01568 -0.01933 0.70065 D39 -1.42154 0.00018 -0.00512 -0.01465 -0.01980 -1.44134 D40 -1.42367 -0.00006 -0.00563 -0.01885 -0.02450 -1.44817 D41 2.81439 0.00012 -0.00459 -0.01760 -0.02216 2.79223 D42 0.67287 0.00003 -0.00607 -0.01657 -0.02263 0.65024 D43 1.41686 -0.00019 0.00574 0.01172 0.01735 1.43421 D44 -0.61870 -0.00007 0.00539 0.00838 0.01389 -0.60481 D45 -2.72587 -0.00018 0.00544 0.00800 0.01344 -2.71243 D46 0.39204 -0.00006 0.01846 -0.00243 0.01603 0.40807 D47 -1.62758 -0.00024 0.01962 -0.00618 0.01347 -1.61411 D48 2.52608 -0.00024 0.01869 -0.00538 0.01329 2.53937 D49 -0.63113 0.00006 -0.00857 0.01371 0.00517 -0.62596 D50 1.45047 0.00011 -0.00863 0.01715 0.00854 1.45901 D51 -2.67951 -0.00004 -0.00857 0.01229 0.00377 -2.67573 D52 1.32794 0.00013 -0.00954 0.01611 0.00655 1.33449 D53 -2.87364 0.00018 -0.00960 0.01955 0.00992 -2.86372 D54 -0.72044 0.00003 -0.00954 0.01469 0.00516 -0.71528 D55 -2.73811 -0.00004 -0.00775 0.01118 0.00345 -2.73467 D56 -0.65651 0.00002 -0.00780 0.01462 0.00682 -0.64969 D57 1.49670 -0.00013 -0.00775 0.00976 0.00205 1.49874 D58 -2.89474 -0.00006 -0.00062 -0.00417 -0.00488 -2.89962 D59 1.47782 -0.00009 0.00109 -0.00826 -0.00708 1.47074 D60 -0.74139 0.00005 -0.00016 -0.00407 -0.00423 -0.74562 D61 -0.84633 -0.00013 -0.00811 -0.01897 -0.02718 -0.87351 D62 -2.86148 -0.00028 -0.00688 -0.02370 -0.03049 -2.89197 D63 1.23681 -0.00001 -0.00711 -0.01742 -0.02452 1.21229 Item Value Threshold Converged? Maximum Force 0.003099 0.002500 NO RMS Force 0.000382 0.001667 YES Maximum Displacement 0.104255 0.010000 NO RMS Displacement 0.031141 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609840 0.000000 3 O 1.608663 2.459367 0.000000 4 O 1.626316 2.506791 2.586186 0.000000 5 O 1.473774 2.665955 2.591797 2.595024 0.000000 6 C 2.634124 1.443808 3.843304 3.101040 3.275931 7 C 3.928295 2.404563 4.816977 4.405727 4.664921 8 C 5.171167 3.796390 6.253693 5.491115 5.672814 9 O 4.405792 2.903200 5.024647 4.553831 5.464754 10 C 6.223193 4.744499 7.120412 6.368577 6.949279 11 O 5.811094 4.508660 6.894443 6.399986 6.034062 12 C 5.640374 4.204052 6.370659 5.564374 6.631797 13 O 6.867940 5.292995 7.573615 7.268248 7.575687 14 O 5.781708 4.596417 6.680083 5.329175 6.746112 15 H 2.168259 2.455652 0.971116 2.855427 3.405964 16 H 2.151435 3.294222 3.157385 0.970550 2.590750 17 H 2.881114 2.081059 4.232442 3.577329 2.995811 18 H 2.882662 2.081848 4.202743 2.736716 3.585061 19 H 4.140495 2.590559 4.796820 4.951585 4.795197 20 H 5.153575 4.002905 6.423494 5.235590 5.557704 21 H 7.040810 5.645312 8.038442 7.032678 7.707925 22 H 6.352555 4.937480 7.271521 7.020400 6.666870 23 H 6.362207 4.909817 6.881664 6.278087 7.462003 24 H 7.723870 6.142762 8.377391 8.036751 8.492284 25 H 5.463633 4.413168 6.244987 4.834093 6.556990 6 7 8 9 10 6 C 0.000000 7 C 1.514292 0.000000 8 C 2.543433 1.551682 0.000000 9 O 2.435856 1.441152 2.400780 0.000000 10 C 3.687386 2.405698 1.540665 2.353363 0.000000 11 O 3.330152 2.482492 1.406268 3.591013 2.473293 12 C 3.436647 2.338701 2.376251 1.411586 1.530308 13 O 4.441148 2.963080 2.365122 2.964639 1.424909 14 O 3.712501 3.105729 2.944788 2.343114 2.362056 15 H 3.869787 4.603292 6.110260 4.558074 6.787628 16 H 3.733533 5.140148 6.088510 5.402635 7.056962 17 H 1.096001 2.148042 2.742428 3.376097 4.156234 18 H 1.095518 2.150389 2.832482 2.644497 3.808367 19 H 2.144404 1.096096 2.179534 2.062523 2.941256 20 H 2.591703 2.186781 1.094567 2.942947 2.160256 21 H 4.473702 3.366055 2.211562 3.294198 1.095047 22 H 3.922609 2.796261 1.914259 3.705312 2.441684 23 H 4.360620 3.199299 3.346624 2.024611 2.217417 24 H 5.318468 3.843144 3.214046 3.598493 1.966458 25 H 3.778768 3.412598 3.629443 2.439678 3.193716 11 12 13 14 15 11 O 0.000000 12 C 3.645282 0.000000 13 O 2.662148 2.451515 0.000000 14 O 4.310823 1.415824 3.622976 0.000000 15 H 6.858323 5.902694 7.190152 6.281383 0.000000 16 H 6.926731 6.338646 8.018213 5.982176 3.610684 17 H 3.097028 4.250276 4.830461 4.512052 4.469369 18 H 3.852622 3.371025 4.838188 3.214785 4.215822 19 H 2.567452 3.049114 2.977337 4.063343 4.576845 20 H 2.022708 2.788265 3.290849 2.805568 6.368723 21 H 2.964909 2.192059 2.096206 2.486599 7.731368 22 H 0.974157 3.699090 2.089181 4.607056 7.146035 23 H 4.485589 1.097985 2.657947 2.082280 6.286790 24 H 3.523561 2.819513 0.968322 3.907346 7.929565 25 H 5.032114 1.933154 4.353154 0.971243 5.791210 16 17 18 19 20 16 H 0.000000 17 H 3.998993 0.000000 18 H 3.290300 1.792876 0.000000 19 H 5.709341 2.519658 3.051591 0.000000 20 H 5.704504 2.688294 2.504585 3.036952 0.000000 21 H 7.647383 4.861022 4.407261 3.983205 2.413890 22 H 7.624824 3.816482 4.532361 2.607710 2.780642 23 H 7.108830 5.227297 4.340976 3.687777 3.856673 24 H 8.803048 5.760811 5.627706 3.890443 4.025103 25 H 5.513845 4.703643 3.175528 4.361648 3.482793 21 22 23 24 25 21 H 0.000000 22 H 3.007667 0.000000 23 H 2.757435 4.345421 0.000000 24 H 2.263151 2.914404 2.709611 0.000000 25 H 3.442082 5.345920 2.371032 4.647600 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.985193 -0.127516 0.021894 2 8 0 1.458017 -0.161268 0.530008 3 8 0 3.717485 0.280878 1.394760 4 8 0 2.989425 1.207056 -0.907517 5 8 0 3.557147 -1.311356 -0.643989 6 6 0 0.407268 -0.439610 -0.420273 7 6 0 -0.922132 -0.418105 0.304511 8 6 0 -2.096251 -0.843216 -0.616598 9 8 0 -1.229825 0.907334 0.779335 10 6 0 -3.232274 0.083047 -0.142113 11 8 0 -2.408476 -2.212832 -0.551350 12 6 0 -2.455006 1.346750 0.233057 13 8 0 -3.799465 -0.554805 0.998855 14 8 0 -2.268155 2.075684 -0.966233 15 1 0 3.182115 0.894205 1.924171 16 1 0 3.588370 1.072004 -1.659177 17 1 0 0.571600 -1.429104 -0.861993 18 1 0 0.416508 0.323580 -1.206158 19 1 0 -0.875050 -1.086090 1.172270 20 1 0 -1.861876 -0.612093 -1.660498 21 1 0 -3.981045 0.273780 -0.918057 22 1 0 -2.974831 -2.315633 0.234562 23 1 0 -2.944060 1.961732 0.999996 24 1 0 -4.647416 -0.135469 1.205693 25 1 0 -1.591064 2.747103 -0.781684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565056 0.2838090 0.2618519 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1156.9726685551 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33442336 A.U. after 11 cycles Convg = 0.9312D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001430718 RMS 0.000255958 Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00292 0.00452 0.00739 0.01290 Eigenvalues --- 0.01345 0.02238 0.03021 0.03120 0.03686 Eigenvalues --- 0.04472 0.04881 0.05115 0.05337 0.05426 Eigenvalues --- 0.05517 0.05771 0.05899 0.06085 0.06529 Eigenvalues --- 0.06652 0.07670 0.07743 0.08866 0.10258 Eigenvalues --- 0.11663 0.13470 0.13726 0.14062 0.14317 Eigenvalues --- 0.14396 0.15834 0.16021 0.16138 0.16225 Eigenvalues --- 0.16661 0.17879 0.18691 0.19358 0.20777 Eigenvalues --- 0.21396 0.22057 0.22308 0.24825 0.26323 Eigenvalues --- 0.28129 0.28158 0.30063 0.34067 0.34117 Eigenvalues --- 0.34247 0.34356 0.34399 0.34609 0.38015 Eigenvalues --- 0.39243 0.41056 0.41944 0.43274 0.45110 Eigenvalues --- 0.51377 0.51466 0.52623 0.61038 0.73878 Eigenvalues --- 0.77096 0.84595 0.99133 1.027351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.466 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.11933 -0.11933 Cosine: 0.984 > 0.500 Length: 1.017 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01780278 RMS(Int)= 0.00010722 Iteration 2 RMS(Cart)= 0.00018397 RMS(Int)= 0.00002134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04216 -0.00143 -0.00068 -0.00201 -0.00268 3.03947 R2 3.03993 -0.00083 -0.00020 -0.00048 -0.00068 3.03925 R3 3.07329 0.00068 0.00013 0.00133 0.00147 3.07476 R4 2.78503 0.00061 -0.00006 0.00022 0.00016 2.78519 R5 2.72840 0.00048 0.00023 0.00139 0.00162 2.73002 R6 1.83514 0.00061 -0.00019 0.00042 0.00023 1.83537 R7 1.83407 0.00095 -0.00009 0.00091 0.00082 1.83489 R8 2.86160 0.00000 0.00013 0.00066 0.00079 2.86239 R9 2.07114 -0.00002 -0.00002 -0.00007 -0.00009 2.07105 R10 2.07023 -0.00002 -0.00010 -0.00033 -0.00042 2.06981 R11 2.93225 0.00025 0.00033 0.00168 0.00200 2.93426 R12 2.72338 -0.00014 0.00015 0.00031 0.00045 2.72384 R13 2.07132 0.00007 -0.00015 -0.00019 -0.00034 2.07098 R14 2.91143 0.00006 0.00039 0.00073 0.00113 2.91256 R15 2.65746 -0.00063 0.00016 -0.00080 -0.00065 2.65682 R16 2.06843 -0.00003 -0.00006 -0.00010 -0.00016 2.06827 R17 2.66751 0.00029 -0.00067 -0.00102 -0.00168 2.66583 R18 2.89186 -0.00025 0.00040 -0.00099 -0.00058 2.89128 R19 2.69269 0.00011 -0.00022 -0.00056 -0.00078 2.69191 R20 2.06934 -0.00006 0.00000 -0.00010 -0.00010 2.06924 R21 1.84089 0.00021 -0.00003 0.00015 0.00012 1.84101 R22 2.67552 -0.00081 0.00016 -0.00090 -0.00073 2.67478 R23 2.07489 0.00011 0.00005 0.00012 0.00016 2.07505 R24 1.82986 -0.00008 0.00002 -0.00009 -0.00007 1.82979 R25 1.83538 -0.00013 -0.00001 -0.00022 -0.00023 1.83515 A1 1.73939 0.00001 0.00020 0.00034 0.00054 1.73994 A2 1.77221 -0.00001 -0.00031 -0.00067 -0.00097 1.77123 A3 2.08740 0.00001 0.00045 0.00097 0.00142 2.08882 A4 1.85272 0.00003 0.00017 0.00068 0.00085 1.85357 A5 1.99638 -0.00002 -0.00046 -0.00078 -0.00125 1.99514 A6 1.98226 -0.00002 -0.00003 -0.00043 -0.00045 1.98181 A7 2.07910 0.00095 -0.00007 0.00231 0.00224 2.08134 A8 1.95479 -0.00001 0.00013 -0.00061 -0.00048 1.95431 A9 1.90711 0.00001 -0.00023 -0.00073 -0.00096 1.90616 A10 1.89773 -0.00020 -0.00011 -0.00115 -0.00126 1.89648 A11 1.90731 -0.00002 -0.00017 -0.00106 -0.00123 1.90608 A12 1.90891 -0.00001 0.00004 -0.00060 -0.00056 1.90835 A13 1.91490 0.00014 0.00025 0.00171 0.00195 1.91685 A14 1.91863 0.00014 -0.00019 0.00061 0.00041 1.91904 A15 1.91619 -0.00005 0.00019 0.00046 0.00064 1.91683 A16 1.95657 0.00020 -0.00031 0.00020 -0.00008 1.95649 A17 1.93713 -0.00009 -0.00032 -0.00036 -0.00065 1.93647 A18 1.90981 -0.00006 0.00019 0.00020 0.00037 1.91018 A19 1.86085 -0.00003 0.00036 -0.00023 0.00006 1.86091 A20 1.91293 -0.00008 0.00038 0.00060 0.00098 1.91391 A21 1.88475 0.00006 -0.00029 -0.00043 -0.00070 1.88405 A22 1.78279 -0.00009 0.00044 -0.00018 0.00019 1.78298 A23 1.99028 0.00021 0.00001 0.00124 0.00128 1.99156 A24 1.92439 0.00001 -0.00017 -0.00010 -0.00027 1.92412 A25 1.99055 -0.00006 -0.00023 -0.00025 -0.00046 1.99010 A26 1.90145 0.00000 0.00035 -0.00002 0.00035 1.90180 A27 1.87281 -0.00008 -0.00034 -0.00069 -0.00104 1.87176 A28 1.92208 0.00003 0.00005 -0.00135 -0.00145 1.92063 A29 1.76956 0.00010 0.00032 -0.00151 -0.00123 1.76833 A30 1.84521 -0.00009 0.00014 -0.00013 0.00001 1.84523 A31 1.97217 0.00002 0.00000 0.00066 0.00068 1.97285 A32 1.95576 0.00005 -0.00042 -0.00112 -0.00155 1.95422 A33 1.95755 -0.00013 0.00002 0.00084 0.00088 1.95844 A34 1.95323 0.00006 -0.00003 0.00097 0.00093 1.95416 A35 1.84345 -0.00040 -0.00006 -0.00059 -0.00065 1.84280 A36 1.85319 -0.00006 0.00020 -0.00273 -0.00259 1.85060 A37 1.95361 0.00010 0.00024 0.00185 0.00210 1.95571 A38 1.86568 -0.00002 0.00025 0.00004 0.00031 1.86600 A39 1.85930 -0.00008 0.00005 -0.00118 -0.00110 1.85820 A40 1.99055 -0.00008 -0.00048 0.00015 -0.00032 1.99022 A41 1.94130 0.00014 -0.00023 0.00176 0.00152 1.94282 A42 1.90261 0.00020 0.00017 0.00067 0.00084 1.90345 A43 1.86185 0.00018 0.00009 0.00060 0.00069 1.86254 D1 3.09537 -0.00000 -0.00166 -0.00565 -0.00730 3.08807 D2 1.19591 -0.00003 -0.00181 -0.00629 -0.00810 1.18781 D3 -1.00033 -0.00001 -0.00182 -0.00580 -0.00762 -1.00794 D4 -0.61856 -0.00002 -0.00015 0.00227 0.00212 -0.61644 D5 1.21585 -0.00002 -0.00037 0.00185 0.00148 1.21733 D6 -2.86738 -0.00003 -0.00059 0.00128 0.00069 -2.86670 D7 -2.53700 -0.00027 -0.00337 -0.01068 -0.01404 -2.55104 D8 1.93567 -0.00029 -0.00353 -0.01100 -0.01453 1.92114 D9 -0.27284 -0.00028 -0.00304 -0.01022 -0.01326 -0.28610 D10 3.13849 0.00017 0.00159 0.01004 0.01163 -3.13307 D11 1.04869 0.00013 0.00146 0.00928 0.01074 1.05943 D12 -1.04942 0.00022 0.00131 0.00973 0.01105 -1.03837 D13 -3.04527 0.00003 -0.00074 -0.00055 -0.00131 -3.04658 D14 1.15912 -0.00001 -0.00077 -0.00015 -0.00089 1.15822 D15 -0.91921 0.00001 -0.00034 0.00048 0.00014 -0.91906 D16 -0.96021 -0.00003 -0.00087 -0.00152 -0.00241 -0.96262 D17 -3.03900 -0.00007 -0.00090 -0.00112 -0.00199 -3.04100 D18 1.16586 -0.00005 -0.00046 -0.00049 -0.00096 1.16490 D19 1.14867 0.00008 -0.00060 0.00052 -0.00011 1.14857 D20 -0.93012 0.00004 -0.00064 0.00092 0.00031 -0.92981 D21 -3.00845 0.00006 -0.00020 0.00155 0.00134 -3.00710 D22 -2.49715 0.00003 0.00417 0.01197 0.01614 -2.48101 D23 1.62997 0.00004 0.00415 0.01171 0.01587 1.64584 D24 -0.47805 -0.00001 0.00472 0.01182 0.01653 -0.46153 D25 -0.37402 0.00002 0.00383 0.01149 0.01533 -0.35870 D26 -2.53009 0.00003 0.00381 0.01123 0.01505 -2.51504 D27 1.64507 -0.00002 0.00438 0.01134 0.01571 1.66078 D28 1.66176 0.00003 0.00388 0.01117 0.01504 1.67679 D29 -0.49431 0.00005 0.00386 0.01091 0.01476 -0.47955 D30 -2.60233 -0.00000 0.00443 0.01101 0.01542 -2.58691 D31 2.12040 0.00016 -0.00396 -0.02068 -0.02463 2.09577 D32 -0.01501 -0.00001 -0.00363 -0.02056 -0.02419 -0.03919 D33 -2.06947 0.00007 -0.00411 -0.02092 -0.02501 -2.09448 D34 0.58756 0.00007 -0.00276 0.00077 -0.00202 0.58554 D35 -1.45523 0.00000 -0.00249 0.00269 0.00019 -1.45504 D36 2.68596 -0.00002 -0.00254 0.00116 -0.00139 2.68457 D37 2.74344 0.00023 -0.00259 0.00202 -0.00058 2.74286 D38 0.70065 0.00017 -0.00231 0.00394 0.00164 0.70228 D39 -1.44134 0.00014 -0.00236 0.00242 0.00005 -1.44129 D40 -1.44817 0.00010 -0.00292 0.00097 -0.00196 -1.45012 D41 2.79223 0.00003 -0.00264 0.00289 0.00026 2.79248 D42 0.65024 0.00001 -0.00270 0.00137 -0.00133 0.64891 D43 1.43421 -0.00020 0.00207 -0.00928 -0.00723 1.42698 D44 -0.60481 -0.00020 0.00166 -0.00976 -0.00808 -0.61288 D45 -2.71243 -0.00011 0.00160 -0.00910 -0.00750 -2.71993 D46 0.40807 0.00005 0.00191 0.02138 0.02329 0.43136 D47 -1.61411 0.00013 0.00161 0.02344 0.02505 -1.58906 D48 2.53937 -0.00009 0.00159 0.02010 0.02168 2.56105 D49 -0.62596 -0.00007 0.00062 -0.01316 -0.01253 -0.63849 D50 1.45901 -0.00002 0.00102 -0.01298 -0.01196 1.44705 D51 -2.67573 0.00004 0.00045 -0.01151 -0.01105 -2.68678 D52 1.33449 -0.00010 0.00078 -0.01453 -0.01375 1.32075 D53 -2.86372 -0.00006 0.00118 -0.01435 -0.01317 -2.87689 D54 -0.71528 0.00001 0.00062 -0.01288 -0.01226 -0.72754 D55 -2.73467 -0.00008 0.00041 -0.01345 -0.01303 -2.74770 D56 -0.64969 -0.00004 0.00081 -0.01327 -0.01246 -0.66215 D57 1.49874 0.00003 0.00024 -0.01180 -0.01154 1.48720 D58 -2.89962 0.00003 -0.00058 -0.00118 -0.00178 -2.90140 D59 1.47074 -0.00006 -0.00084 0.00115 0.00033 1.47107 D60 -0.74562 0.00003 -0.00050 0.00014 -0.00036 -0.74598 D61 -0.87351 -0.00009 -0.00324 -0.01039 -0.01366 -0.88717 D62 -2.89197 -0.00002 -0.00364 -0.00739 -0.01100 -2.90297 D63 1.21229 0.00005 -0.00293 -0.00788 -0.01080 1.20148 Item Value Threshold Converged? Maximum Force 0.001431 0.002500 YES RMS Force 0.000256 0.001667 YES Maximum Displacement 0.068918 0.010000 NO RMS Displacement 0.017854 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608421 0.000000 3 O 1.608301 2.458568 0.000000 4 O 1.627092 2.505304 2.587345 0.000000 5 O 1.473858 2.665881 2.590518 2.595370 0.000000 6 C 2.635329 1.444666 3.843891 3.096735 3.282193 7 C 3.927977 2.404513 4.814789 4.397047 4.672999 8 C 5.173717 3.797743 6.254043 5.483416 5.685853 9 O 4.398641 2.901669 5.014309 4.537172 5.465129 10 C 6.216644 4.742099 7.112811 6.344637 6.954498 11 O 5.828346 4.517571 6.907056 6.407455 6.067089 12 C 5.618875 4.192927 6.349819 5.524097 6.618862 13 O 6.868435 5.294329 7.571456 7.249217 7.592478 14 O 5.733932 4.564669 6.637015 5.262907 6.701493 15 H 2.167696 2.454240 0.971237 2.856978 3.404814 16 H 2.151777 3.296185 3.152129 0.970984 2.591926 17 H 2.886757 2.080886 4.237083 3.578531 3.008401 18 H 2.879323 2.082022 4.199028 2.727095 3.585350 19 H 4.142372 2.590237 4.797098 4.945763 4.806275 20 H 5.151435 4.001178 6.420610 5.227156 5.561491 21 H 7.031522 5.641395 8.028481 7.005216 7.709736 22 H 6.365325 4.942067 7.279080 7.020878 6.698043 23 H 6.343432 4.904519 6.864113 6.234726 7.452837 24 H 7.720365 6.142035 8.371191 8.011360 8.505582 25 H 5.414477 4.384191 6.200050 4.764496 6.509964 6 7 8 9 10 6 C 0.000000 7 C 1.514712 0.000000 8 C 2.544597 1.552742 0.000000 9 O 2.435853 1.441392 2.401891 0.000000 10 C 3.683447 2.407169 1.541262 2.350128 0.000000 11 O 3.340577 2.484146 1.405927 3.588057 2.473157 12 C 3.423469 2.336986 2.375281 1.410695 1.530000 13 O 4.441947 2.964000 2.365299 2.951562 1.424495 14 O 3.676947 3.091023 2.934191 2.343713 2.360528 15 H 3.867917 4.596382 6.105094 4.543696 6.774575 16 H 3.738408 5.141022 6.092869 5.393590 7.043120 17 H 1.095955 2.149796 2.746191 3.377190 4.157183 18 H 1.095294 2.150890 2.833665 2.644467 3.798064 19 H 2.144907 1.095914 2.181055 2.062083 2.951071 20 H 2.588399 2.187459 1.094481 2.951315 2.160975 21 H 4.468088 3.367447 2.212535 3.293881 1.094996 22 H 3.929186 2.794067 1.913556 3.694614 2.443123 23 H 4.352440 3.203629 3.348099 2.024142 2.216985 24 H 5.317295 3.843872 3.214777 3.585076 1.966620 25 H 3.748762 3.404383 3.625735 2.446737 3.193765 11 12 13 14 15 11 O 0.000000 12 C 3.643830 0.000000 13 O 2.662576 2.449641 0.000000 14 O 4.301069 1.415435 3.622294 0.000000 15 H 6.861558 5.879569 7.178795 6.241855 0.000000 16 H 6.949126 6.305319 8.010110 5.920467 3.606544 17 H 3.114993 4.240696 4.839907 4.476673 4.470503 18 H 3.863603 3.349139 4.831522 3.168238 4.211495 19 H 2.567173 3.056882 2.989920 4.056624 4.571081 20 H 2.021592 2.788551 3.291036 2.794324 6.363397 21 H 2.965235 2.192372 2.096446 2.489847 7.716858 22 H 0.974220 3.697179 2.090859 4.600465 7.142499 23 H 4.487439 1.098071 2.659433 2.083062 6.266407 24 H 3.524413 2.818248 0.968284 3.911621 7.914188 25 H 5.028245 1.933193 4.351882 0.971120 5.751293 16 17 18 19 20 16 H 0.000000 17 H 4.010893 0.000000 18 H 3.290877 1.793058 0.000000 19 H 5.712015 2.521467 3.051883 0.000000 20 H 5.707908 2.681768 2.505459 3.035123 0.000000 21 H 7.629937 4.859417 4.395164 3.991866 2.415038 22 H 7.640057 3.832810 4.537804 2.606144 2.780594 23 H 7.070129 5.223684 4.319771 3.706226 3.856800 24 H 8.787929 5.768640 5.617770 3.903437 4.026167 25 H 5.446839 4.673342 3.134118 4.359276 3.480468 21 22 23 24 25 21 H 0.000000 22 H 3.011755 0.000000 23 H 2.753365 4.347784 0.000000 24 H 2.264368 2.917376 2.709155 0.000000 25 H 3.444666 5.342416 2.368335 4.648490 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.981018 -0.129776 0.021074 2 8 0 1.456112 -0.180836 0.530064 3 8 0 3.712261 0.270485 1.396468 4 8 0 2.971626 1.214263 -0.895932 5 8 0 3.563594 -1.301401 -0.657274 6 6 0 0.402819 -0.448887 -0.421662 7 6 0 -0.925032 -0.429900 0.306900 8 6 0 -2.103586 -0.842832 -0.615872 9 8 0 -1.226710 0.892658 0.794178 10 6 0 -3.229145 0.099494 -0.146166 11 8 0 -2.434453 -2.207627 -0.548856 12 6 0 -2.434911 1.352160 0.229227 13 8 0 -3.806331 -0.527491 0.995294 14 8 0 -2.221141 2.067106 -0.973525 15 1 0 3.171782 0.872800 1.933497 16 1 0 3.580620 1.095768 -1.642856 17 1 0 0.565815 -1.434769 -0.871759 18 1 0 0.412930 0.321274 -1.200391 19 1 0 -0.877830 -1.104828 1.169031 20 1 0 -1.863923 -0.617964 -1.659848 21 1 0 -3.973484 0.299003 -0.924094 22 1 0 -2.998244 -2.301833 0.240047 23 1 0 -2.922668 1.980822 0.985956 24 1 0 -4.648601 -0.096317 1.200830 25 1 0 -1.542208 2.735212 -0.784422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598138 0.2844486 0.2626571 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1157.7127032173 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33444881 A.U. after 11 cycles Convg = 0.4140D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000785155 RMS 0.000175079 Step number 19 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 9.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00291 0.00469 0.00740 0.01100 Eigenvalues --- 0.01344 0.01778 0.02989 0.03127 0.03652 Eigenvalues --- 0.04490 0.04889 0.05186 0.05302 0.05370 Eigenvalues --- 0.05530 0.05763 0.05910 0.06099 0.06601 Eigenvalues --- 0.06666 0.07691 0.07743 0.09055 0.10431 Eigenvalues --- 0.11622 0.13367 0.13688 0.14085 0.14381 Eigenvalues --- 0.14516 0.15848 0.15921 0.16076 0.16310 Eigenvalues --- 0.16596 0.17879 0.18672 0.19304 0.20600 Eigenvalues --- 0.21438 0.22057 0.22238 0.23438 0.25847 Eigenvalues --- 0.27952 0.28417 0.30477 0.34056 0.34130 Eigenvalues --- 0.34246 0.34346 0.34392 0.34604 0.38492 Eigenvalues --- 0.39026 0.40457 0.41575 0.43182 0.45020 Eigenvalues --- 0.51396 0.51466 0.52282 0.59737 0.73849 Eigenvalues --- 0.76771 0.79672 0.98397 1.019021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.44243 -0.28552 -0.15691 Cosine: 0.695 > 0.500 Length: 1.301 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01354207 RMS(Int)= 0.00007986 Iteration 2 RMS(Cart)= 0.00011929 RMS(Int)= 0.00002036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03947 -0.00079 -0.00207 -0.00168 -0.00375 3.03572 R2 3.03925 -0.00047 -0.00057 -0.00041 -0.00098 3.03827 R3 3.07476 0.00036 0.00083 0.00132 0.00214 3.07690 R4 2.78519 0.00053 -0.00001 0.00038 0.00037 2.78556 R5 2.73002 0.00016 0.00102 0.00106 0.00208 2.73210 R6 1.83537 0.00051 -0.00015 0.00057 0.00042 1.83579 R7 1.83489 0.00056 0.00025 0.00072 0.00096 1.83586 R8 2.86239 -0.00015 0.00052 -0.00051 0.00001 2.86240 R9 2.07105 -0.00002 -0.00007 -0.00017 -0.00023 2.07082 R10 2.06981 0.00001 -0.00031 -0.00016 -0.00047 2.06933 R11 2.93426 0.00018 0.00133 0.00026 0.00157 2.93583 R12 2.72384 -0.00011 0.00040 -0.00058 -0.00019 2.72364 R13 2.07098 0.00007 -0.00035 0.00024 -0.00011 2.07086 R14 2.91256 -0.00016 0.00101 -0.00079 0.00023 2.91279 R15 2.65682 -0.00037 -0.00008 -0.00074 -0.00082 2.65599 R16 2.06827 -0.00004 -0.00015 0.00015 -0.00000 2.06827 R17 2.66583 0.00051 -0.00162 0.00163 0.00002 2.66585 R18 2.89128 -0.00005 0.00026 0.00029 0.00057 2.89185 R19 2.69191 0.00026 -0.00064 0.00037 -0.00027 2.69163 R20 2.06924 -0.00002 -0.00004 0.00001 -0.00004 2.06921 R21 1.84101 0.00016 0.00001 0.00014 0.00015 1.84116 R22 2.67478 -0.00046 -0.00011 -0.00143 -0.00154 2.67325 R23 2.07505 0.00002 0.00013 0.00017 0.00030 2.07535 R24 1.82979 -0.00005 -0.00000 -0.00006 -0.00006 1.82973 R25 1.83515 0.00001 -0.00012 0.00005 -0.00007 1.83508 A1 1.73994 0.00000 0.00051 0.00045 0.00095 1.74089 A2 1.77123 -0.00002 -0.00083 -0.00016 -0.00099 1.77024 A3 2.08882 -0.00004 0.00122 -0.00015 0.00107 2.08989 A4 1.85357 0.00001 0.00060 0.00008 0.00068 1.85425 A5 1.99514 0.00003 -0.00116 0.00007 -0.00110 1.99404 A6 1.98181 0.00002 -0.00024 -0.00022 -0.00045 1.98136 A7 2.08134 0.00077 0.00090 0.00253 0.00343 2.08477 A8 1.95431 0.00006 -0.00004 0.00019 0.00015 1.95446 A9 1.90616 0.00006 -0.00073 -0.00032 -0.00105 1.90511 A10 1.89648 -0.00012 -0.00070 -0.00080 -0.00150 1.89498 A11 1.90608 0.00001 -0.00077 -0.00060 -0.00138 1.90470 A12 1.90835 0.00002 -0.00020 -0.00003 -0.00023 1.90813 A13 1.91685 0.00005 0.00119 0.00077 0.00195 1.91881 A14 1.91904 0.00007 -0.00007 0.00044 0.00037 1.91941 A15 1.91683 -0.00004 0.00053 0.00020 0.00073 1.91756 A16 1.95649 0.00004 -0.00044 0.00060 0.00020 1.95669 A17 1.93647 -0.00006 -0.00071 -0.00036 -0.00104 1.93544 A18 1.91018 -0.00002 0.00041 -0.00073 -0.00033 1.90985 A19 1.86091 0.00011 0.00050 0.00027 0.00070 1.86160 A20 1.91391 -0.00006 0.00093 -0.00040 0.00054 1.91445 A21 1.88405 -0.00001 -0.00069 0.00063 -0.00004 1.88401 A22 1.78298 -0.00002 0.00066 -0.00066 -0.00008 1.78290 A23 1.99156 0.00016 0.00058 0.00096 0.00157 1.99313 A24 1.92412 -0.00003 -0.00035 -0.00049 -0.00083 1.92329 A25 1.99010 -0.00010 -0.00050 -0.00027 -0.00075 1.98935 A26 1.90180 0.00000 0.00061 -0.00047 0.00017 1.90196 A27 1.87176 -0.00002 -0.00091 0.00079 -0.00014 1.87162 A28 1.92063 -0.00016 -0.00057 0.00015 -0.00057 1.92006 A29 1.76833 0.00008 -0.00012 0.00056 0.00040 1.76873 A30 1.84523 -0.00014 0.00019 -0.00081 -0.00061 1.84461 A31 1.97285 0.00001 0.00031 -0.00035 -0.00002 1.97283 A32 1.95422 0.00013 -0.00124 0.00102 -0.00022 1.95399 A33 1.95844 -0.00006 0.00042 -0.00016 0.00028 1.95872 A34 1.95416 -0.00001 0.00037 -0.00022 0.00014 1.95431 A35 1.84280 -0.00020 -0.00037 0.00042 0.00005 1.84285 A36 1.85060 -0.00001 -0.00088 0.00038 -0.00056 1.85004 A37 1.95571 -0.00002 0.00124 -0.00069 0.00055 1.95626 A38 1.86600 -0.00009 0.00046 -0.00120 -0.00072 1.86527 A39 1.85820 0.00009 -0.00042 0.00178 0.00138 1.85958 A40 1.99022 0.00004 -0.00078 -0.00081 -0.00158 1.98864 A41 1.94282 -0.00002 0.00036 0.00050 0.00086 1.94368 A42 1.90345 0.00011 0.00060 0.00034 0.00094 1.90438 A43 1.86254 0.00025 0.00042 0.00199 0.00240 1.86494 D1 3.08807 0.00001 -0.00541 0.00062 -0.00479 3.08328 D2 1.18781 0.00001 -0.00597 0.00046 -0.00551 1.18229 D3 -1.00794 0.00003 -0.00576 0.00098 -0.00478 -1.01272 D4 -0.61644 -0.00003 0.00073 -0.00094 -0.00021 -0.61665 D5 1.21733 -0.00005 0.00017 -0.00094 -0.00077 1.21656 D6 -2.86670 -0.00000 -0.00048 -0.00111 -0.00158 -2.86828 D7 -2.55104 -0.00022 -0.01064 -0.00654 -0.01718 -2.56822 D8 1.92114 -0.00022 -0.01107 -0.00698 -0.01805 1.90309 D9 -0.28610 -0.00028 -0.00986 -0.00698 -0.01684 -0.30294 D10 -3.13307 0.00016 0.00724 0.01057 0.01781 -3.11526 D11 1.05943 0.00016 0.00667 0.01047 0.01714 1.07657 D12 -1.03837 0.00019 0.00661 0.01061 0.01722 -1.02115 D13 -3.04658 0.00008 -0.00155 0.00231 0.00074 -3.04585 D14 1.15822 -0.00005 -0.00141 0.00181 0.00042 1.15865 D15 -0.91906 0.00002 -0.00038 0.00170 0.00133 -0.91774 D16 -0.96262 0.00005 -0.00221 0.00155 -0.00069 -0.96331 D17 -3.04100 -0.00008 -0.00207 0.00104 -0.00100 -3.04200 D18 1.16490 -0.00001 -0.00103 0.00094 -0.00010 1.16480 D19 1.14857 0.00008 -0.00084 0.00257 0.00171 1.15027 D20 -0.92981 -0.00005 -0.00070 0.00207 0.00139 -0.92842 D21 -3.00710 0.00002 0.00033 0.00196 0.00230 -3.00481 D22 -2.48101 -0.00004 0.01263 -0.00581 0.00682 -2.47419 D23 1.64584 0.00001 0.01248 -0.00557 0.00691 1.65275 D24 -0.46153 -0.00005 0.01352 -0.00689 0.00662 -0.45490 D25 -0.35870 -0.00001 0.01182 -0.00571 0.00612 -0.35258 D26 -2.51504 0.00004 0.01167 -0.00547 0.00621 -2.50883 D27 1.66078 -0.00003 0.01271 -0.00679 0.00592 1.66671 D28 1.67679 0.00001 0.01175 -0.00502 0.00673 1.68352 D29 -0.47955 0.00005 0.01160 -0.00477 0.00683 -0.47272 D30 -2.58691 -0.00001 0.01264 -0.00609 0.00653 -2.58038 D31 2.09577 0.00012 -0.01611 0.00852 -0.00759 2.08818 D32 -0.03919 0.00003 -0.01547 0.00782 -0.00766 -0.04686 D33 -2.09448 0.00004 -0.01646 0.00781 -0.00864 -2.10312 D34 0.58554 0.00002 -0.00453 0.00190 -0.00265 0.58289 D35 -1.45504 -0.00010 -0.00318 0.00085 -0.00235 -1.45739 D36 2.68457 -0.00000 -0.00396 0.00188 -0.00209 2.68248 D37 2.74286 0.00015 -0.00366 0.00248 -0.00119 2.74167 D38 0.70228 0.00003 -0.00231 0.00142 -0.00089 0.70140 D39 -1.44129 0.00013 -0.00308 0.00246 -0.00063 -1.44192 D40 -1.45012 0.00006 -0.00471 0.00298 -0.00174 -1.45186 D41 2.79248 -0.00006 -0.00336 0.00192 -0.00143 2.79105 D42 0.64891 0.00004 -0.00414 0.00296 -0.00118 0.64773 D43 1.42698 -0.00013 -0.00048 -0.00188 -0.00238 1.42460 D44 -0.61288 -0.00015 -0.00139 -0.00151 -0.00288 -0.61576 D45 -2.71993 -0.00007 -0.00121 -0.00131 -0.00252 -2.72245 D46 0.43136 -0.00005 0.01282 -0.00682 0.00599 0.43735 D47 -1.58906 -0.00014 0.01320 -0.00882 0.00439 -1.58467 D48 2.56105 -0.00005 0.01168 -0.00821 0.00346 2.56452 D49 -0.63849 -0.00001 -0.00473 0.00266 -0.00206 -0.64055 D50 1.44705 0.00001 -0.00395 0.00294 -0.00101 1.44604 D51 -2.68678 0.00008 -0.00429 0.00434 0.00006 -2.68672 D52 1.32075 -0.00008 -0.00505 0.00242 -0.00264 1.31811 D53 -2.87689 -0.00006 -0.00427 0.00269 -0.00159 -2.87848 D54 -0.72754 0.00001 -0.00461 0.00410 -0.00052 -0.72806 D55 -2.74770 -0.00004 -0.00522 0.00282 -0.00240 -2.75010 D56 -0.66215 -0.00002 -0.00444 0.00309 -0.00135 -0.66351 D57 1.48720 0.00006 -0.00479 0.00450 -0.00028 1.48692 D58 -2.90140 0.00006 -0.00155 -0.00106 -0.00263 -2.90404 D59 1.47107 -0.00001 -0.00097 -0.00173 -0.00268 1.46839 D60 -0.74598 -0.00003 -0.00083 -0.00216 -0.00299 -0.74897 D61 -0.88717 0.00005 -0.01031 -0.00183 -0.01217 -0.89934 D62 -2.90297 0.00002 -0.00965 -0.00297 -0.01260 -2.91558 D63 1.20148 -0.00009 -0.00863 -0.00349 -0.01212 1.18937 Item Value Threshold Converged? Maximum Force 0.000785 0.002500 YES RMS Force 0.000175 0.001667 YES Maximum Displacement 0.061184 0.010000 NO RMS Displacement 0.013571 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606435 0.000000 3 O 1.607784 2.457640 0.000000 4 O 1.628224 2.503635 2.588504 0.000000 5 O 1.474052 2.665134 2.589320 2.596114 0.000000 6 C 2.637151 1.445765 3.844987 3.094915 3.287837 7 C 3.927069 2.404107 4.811484 4.386200 4.682009 8 C 5.176478 3.798732 6.253609 5.476561 5.699703 9 O 4.387992 2.899845 5.002407 4.511833 5.463052 10 C 6.211632 4.741072 7.105713 6.323534 6.961205 11 O 5.841899 4.522181 6.914627 6.412681 6.097042 12 C 5.603968 4.188716 6.334730 5.490533 6.612492 13 O 6.868394 5.295620 7.567687 7.231312 7.608331 14 O 5.710027 4.555100 6.615106 5.220939 6.681533 15 H 2.167488 2.454317 0.971460 2.857903 3.404329 16 H 2.152430 3.298604 3.145326 0.971494 2.594035 17 H 2.896065 2.080757 4.242821 3.587676 3.024076 18 H 2.874703 2.082625 4.196400 2.719226 3.580233 19 H 4.143759 2.588300 4.794450 4.937315 4.820842 20 H 5.152141 4.000992 6.419624 5.222191 5.568736 21 H 7.024802 5.639432 8.020188 6.982346 7.713660 22 H 6.376622 4.945137 7.283892 7.020874 6.728219 23 H 6.327361 4.901397 6.847480 6.196982 7.446044 24 H 7.716798 6.141703 8.363693 7.987913 8.518293 25 H 5.395495 4.383543 6.182943 4.725173 6.493235 6 7 8 9 10 6 C 0.000000 7 C 1.514715 0.000000 8 C 2.545468 1.553575 0.000000 9 O 2.434903 1.441290 2.403114 0.000000 10 C 3.681738 2.407834 1.541381 2.349889 0.000000 11 O 3.346081 2.485762 1.405492 3.587673 2.472304 12 C 3.418703 2.336448 2.375995 1.410705 1.530300 13 O 4.443000 2.965527 2.364736 2.949420 1.424351 14 O 3.666772 3.087839 2.934912 2.343483 2.361349 15 H 3.868145 4.588955 6.099981 4.529131 6.762991 16 H 3.747360 5.141884 6.100835 5.376678 7.034472 17 H 1.095832 2.151126 2.748955 3.377333 4.158298 18 H 1.095044 2.150972 2.835439 2.642936 3.794260 19 H 2.144621 1.095854 2.182142 2.061920 2.955538 20 H 2.586973 2.187588 1.094481 2.954801 2.161204 21 H 4.465114 3.367725 2.212609 3.294204 1.094977 22 H 3.933499 2.794666 1.913268 3.691675 2.442881 23 H 4.348866 3.203817 3.348280 2.023740 2.216280 24 H 5.317137 3.844716 3.214957 3.581699 1.967089 25 H 3.748858 3.409669 3.633425 2.453266 3.196594 11 12 13 14 15 11 O 0.000000 12 C 3.643499 0.000000 13 O 2.660434 2.449593 0.000000 14 O 4.301549 1.414621 3.622602 0.000000 15 H 6.860946 5.862685 7.167356 6.221984 0.000000 16 H 6.972268 6.280341 8.005054 5.885475 3.600164 17 H 3.125011 4.238034 4.844974 4.467854 4.473569 18 H 3.870018 3.341319 4.829813 3.154571 4.211171 19 H 2.568507 3.059729 2.996834 4.055762 4.561580 20 H 2.021116 2.790330 3.290444 2.796823 6.360425 21 H 2.964619 2.192820 2.096403 2.492097 7.705016 22 H 0.974300 3.696182 2.088835 4.600686 7.137517 23 H 4.485994 1.098230 2.658126 2.083073 6.247424 24 H 3.523343 2.817532 0.968253 3.912352 7.898979 25 H 5.035265 1.934088 4.353070 0.971083 5.737451 16 17 18 19 20 16 H 0.000000 17 H 4.033907 0.000000 18 H 3.293422 1.793213 0.000000 19 H 5.714873 2.522675 3.051516 0.000000 20 H 5.718023 2.679642 2.507099 3.034344 0.000000 21 H 7.619726 4.858992 4.390004 3.995818 2.414978 22 H 7.657355 3.842543 4.541978 2.607968 2.780663 23 H 7.038812 5.222241 4.312399 3.710498 3.858214 24 H 8.776664 5.772952 5.614407 3.909696 4.026687 25 H 5.411353 4.674163 3.131155 4.365144 3.491167 21 22 23 24 25 21 H 0.000000 22 H 3.012716 0.000000 23 H 2.752678 4.345298 0.000000 24 H 2.265961 2.916634 2.706141 0.000000 25 H 3.446650 5.347202 2.365660 4.647193 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.978564 -0.130462 0.020165 2 8 0 1.456171 -0.201620 0.527994 3 8 0 3.707502 0.259481 1.399136 4 8 0 2.954822 1.225080 -0.881531 5 8 0 3.573143 -1.287669 -0.672783 6 6 0 0.400427 -0.461650 -0.424910 7 6 0 -0.925934 -0.438547 0.306250 8 6 0 -2.108960 -0.843762 -0.615621 9 8 0 -1.219110 0.884377 0.797410 10 6 0 -3.226154 0.109603 -0.147830 11 8 0 -2.453220 -2.204686 -0.546488 12 6 0 -2.420834 1.355376 0.228106 13 8 0 -3.809851 -0.511606 0.993297 14 8 0 -2.196814 2.067957 -0.973225 15 1 0 3.162318 0.850657 1.944131 16 1 0 3.576626 1.126671 -1.621447 17 1 0 0.560228 -1.446497 -0.878107 18 1 0 0.413609 0.311420 -1.200353 19 1 0 -0.879639 -1.115601 1.166686 20 1 0 -1.866956 -0.623105 -1.659955 21 1 0 -3.967852 0.315302 -0.926642 22 1 0 -3.016167 -2.292513 0.243852 23 1 0 -2.905247 1.987842 0.984043 24 1 0 -4.647260 -0.071744 1.200135 25 1 0 -1.520519 2.737868 -0.781271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608058 0.2848736 0.2630542 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1158.0421570771 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33447074 A.U. after 10 cycles Convg = 0.4984D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000568228 RMS 0.000109919 Step number 20 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 5.63D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00291 0.00485 0.00646 0.00842 Eigenvalues --- 0.01344 0.01545 0.02974 0.03162 0.03641 Eigenvalues --- 0.04472 0.04882 0.05105 0.05239 0.05377 Eigenvalues --- 0.05538 0.05777 0.05917 0.06149 0.06584 Eigenvalues --- 0.06704 0.07691 0.07763 0.09215 0.10418 Eigenvalues --- 0.11640 0.13621 0.13866 0.14063 0.14335 Eigenvalues --- 0.14375 0.15678 0.15916 0.16076 0.16543 Eigenvalues --- 0.16823 0.17897 0.18714 0.19257 0.20370 Eigenvalues --- 0.21446 0.21833 0.22178 0.22496 0.25820 Eigenvalues --- 0.28046 0.28914 0.30424 0.34021 0.34192 Eigenvalues --- 0.34238 0.34388 0.34405 0.34600 0.37178 Eigenvalues --- 0.38883 0.40943 0.41555 0.43158 0.45021 Eigenvalues --- 0.51405 0.51464 0.52318 0.62788 0.73549 Eigenvalues --- 0.77506 0.81845 0.98559 1.014241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.346 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.96613 -1.06054 -0.12919 0.22360 Cosine: 0.741 > 0.500 Length: 1.612 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01268237 RMS(Int)= 0.00007183 Iteration 2 RMS(Cart)= 0.00011134 RMS(Int)= 0.00001810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03572 0.00014 -0.00211 -0.00063 -0.00274 3.03298 R2 3.03827 -0.00001 -0.00051 -0.00005 -0.00055 3.03772 R3 3.07690 -0.00016 0.00168 0.00037 0.00205 3.07895 R4 2.78556 0.00032 0.00046 0.00005 0.00051 2.78606 R5 2.73210 -0.00033 0.00142 -0.00022 0.00120 2.73330 R6 1.83579 0.00029 0.00074 -0.00005 0.00069 1.83649 R7 1.83586 0.00010 0.00102 -0.00025 0.00077 1.83662 R8 2.86240 -0.00012 -0.00031 -0.00016 -0.00047 2.86192 R9 2.07082 0.00001 -0.00018 -0.00004 -0.00021 2.07061 R10 2.06933 0.00008 -0.00024 0.00013 -0.00011 2.06923 R11 2.93583 -0.00006 0.00070 -0.00069 0.00003 2.93587 R12 2.72364 -0.00010 -0.00052 -0.00028 -0.00078 2.72286 R13 2.07086 0.00009 0.00021 0.00013 0.00034 2.07120 R14 2.91279 -0.00012 -0.00062 0.00010 -0.00053 2.91226 R15 2.65599 -0.00018 -0.00103 0.00003 -0.00099 2.65500 R16 2.06827 -0.00002 0.00012 -0.00006 0.00007 2.06834 R17 2.66585 0.00057 0.00142 0.00128 0.00269 2.66853 R18 2.89185 -0.00025 -0.00014 -0.00048 -0.00064 2.89120 R19 2.69163 0.00026 0.00023 0.00014 0.00037 2.69200 R20 2.06921 0.00000 -0.00003 0.00005 0.00003 2.06923 R21 1.84116 0.00007 0.00020 -0.00012 0.00008 1.84124 R22 2.67325 -0.00025 -0.00173 -0.00072 -0.00244 2.67080 R23 2.07535 -0.00005 0.00019 -0.00007 0.00012 2.07547 R24 1.82973 -0.00002 -0.00009 0.00007 -0.00002 1.82971 R25 1.83508 -0.00001 -0.00003 -0.00013 -0.00016 1.83492 A1 1.74089 -0.00002 0.00049 0.00014 0.00063 1.74152 A2 1.77024 -0.00004 -0.00030 -0.00035 -0.00065 1.76959 A3 2.08989 -0.00004 0.00005 0.00023 0.00028 2.09018 A4 1.85425 0.00000 0.00026 0.00008 0.00034 1.85459 A5 1.99404 0.00003 -0.00007 -0.00031 -0.00039 1.99365 A6 1.98136 0.00006 -0.00034 0.00020 -0.00015 1.98121 A7 2.08477 0.00040 0.00324 0.00033 0.00357 2.08834 A8 1.95446 0.00006 -0.00005 0.00038 0.00033 1.95479 A9 1.90511 0.00009 -0.00049 -0.00013 -0.00062 1.90449 A10 1.89498 0.00003 -0.00113 0.00027 -0.00085 1.89413 A11 1.90470 0.00001 -0.00089 -0.00033 -0.00121 1.90349 A12 1.90813 -0.00001 -0.00024 0.00007 -0.00017 1.90796 A13 1.91881 -0.00004 0.00124 -0.00012 0.00111 1.91992 A14 1.91941 0.00004 0.00068 0.00014 0.00081 1.92022 A15 1.91756 -0.00002 0.00030 -0.00002 0.00027 1.91783 A16 1.95669 -0.00005 0.00078 -0.00029 0.00045 1.95714 A17 1.93544 0.00003 -0.00034 0.00057 0.00020 1.93564 A18 1.90985 -0.00000 -0.00071 0.00013 -0.00056 1.90929 A19 1.86160 0.00007 -0.00001 -0.00018 -0.00012 1.86149 A20 1.91445 -0.00003 -0.00027 -0.00041 -0.00069 1.91376 A21 1.88401 -0.00001 0.00057 0.00018 0.00073 1.88474 A22 1.78290 0.00004 -0.00091 -0.00021 -0.00104 1.78185 A23 1.99313 -0.00000 0.00138 0.00006 0.00141 1.99453 A24 1.92329 0.00002 -0.00045 -0.00029 -0.00075 1.92254 A25 1.98935 -0.00002 -0.00025 0.00088 0.00060 1.98996 A26 1.90196 -0.00002 -0.00052 -0.00003 -0.00057 1.90139 A27 1.87162 -0.00001 0.00060 -0.00041 0.00021 1.87183 A28 1.92006 -0.00014 -0.00051 0.00076 0.00037 1.92043 A29 1.76873 0.00008 -0.00010 0.00058 0.00051 1.76924 A30 1.84461 -0.00009 -0.00085 0.00073 -0.00013 1.84448 A31 1.97283 0.00001 -0.00010 0.00016 0.00005 1.97288 A32 1.95399 0.00005 0.00072 -0.00074 -0.00001 1.95398 A33 1.95872 -0.00004 0.00014 0.00009 0.00022 1.95893 A34 1.95431 -0.00001 0.00011 -0.00067 -0.00055 1.95375 A35 1.84285 -0.00017 0.00022 -0.00067 -0.00045 1.84240 A36 1.85004 -0.00004 -0.00067 0.00013 -0.00050 1.84954 A37 1.95626 0.00005 -0.00011 0.00023 0.00012 1.95639 A38 1.86527 -0.00008 -0.00119 0.00019 -0.00102 1.86426 A39 1.85958 -0.00008 0.00133 -0.00113 0.00019 1.85977 A40 1.98864 0.00016 -0.00059 0.00091 0.00031 1.98896 A41 1.94368 -0.00001 0.00112 -0.00029 0.00085 1.94452 A42 1.90438 -0.00001 0.00050 -0.00027 0.00024 1.90462 A43 1.86494 -0.00003 0.00209 -0.00143 0.00067 1.86561 D1 3.08328 0.00003 -0.00083 0.00046 -0.00037 3.08291 D2 1.18229 0.00004 -0.00116 0.00042 -0.00074 1.18156 D3 -1.01272 0.00002 -0.00049 0.00031 -0.00018 -1.01290 D4 -0.61665 -0.00004 -0.00011 -0.00076 -0.00086 -0.61751 D5 1.21656 -0.00009 -0.00019 -0.00106 -0.00126 1.21531 D6 -2.86828 0.00001 -0.00048 -0.00096 -0.00145 -2.86972 D7 -2.56822 -0.00019 -0.00896 -0.00573 -0.01469 -2.58291 D8 1.90309 -0.00015 -0.00946 -0.00578 -0.01524 1.88785 D9 -0.30294 -0.00023 -0.00933 -0.00558 -0.01490 -0.31784 D10 -3.11526 0.00012 0.01313 0.00933 0.02246 -3.09280 D11 1.07657 0.00015 0.01282 0.00951 0.02233 1.09890 D12 -1.02115 0.00018 0.01314 0.00970 0.02284 -0.99831 D13 -3.04585 0.00006 0.00222 0.00063 0.00287 -3.04297 D14 1.15865 -0.00001 0.00194 0.00067 0.00259 1.16123 D15 -0.91774 -0.00001 0.00190 0.00001 0.00191 -0.91583 D16 -0.96331 0.00006 0.00119 0.00033 0.00154 -0.96177 D17 -3.04200 -0.00001 0.00091 0.00036 0.00125 -3.04075 D18 1.16480 -0.00001 0.00087 -0.00030 0.00057 1.16537 D19 1.15027 0.00003 0.00279 0.00030 0.00311 1.15339 D20 -0.92842 -0.00004 0.00251 0.00034 0.00283 -0.92559 D21 -3.00481 -0.00004 0.00247 -0.00032 0.00215 -3.00266 D22 -2.47419 -0.00007 -0.00275 -0.00488 -0.00764 -2.48183 D23 1.65275 -0.00007 -0.00260 -0.00585 -0.00845 1.64430 D24 -0.45490 -0.00006 -0.00401 -0.00514 -0.00914 -0.46404 D25 -0.35258 -0.00002 -0.00272 -0.00447 -0.00719 -0.35977 D26 -2.50883 -0.00002 -0.00256 -0.00544 -0.00801 -2.51683 D27 1.66671 -0.00001 -0.00397 -0.00473 -0.00870 1.65801 D28 1.68352 -0.00001 -0.00218 -0.00457 -0.00675 1.67677 D29 -0.47272 -0.00001 -0.00203 -0.00554 -0.00756 -0.48028 D30 -2.58038 -0.00001 -0.00344 -0.00483 -0.00825 -2.58863 D31 2.08818 0.00006 0.00241 0.00653 0.00895 2.09713 D32 -0.04686 0.00006 0.00167 0.00667 0.00836 -0.03850 D33 -2.10312 0.00007 0.00170 0.00715 0.00885 -2.09427 D34 0.58289 0.00005 0.00281 0.00126 0.00409 0.58697 D35 -1.45739 -0.00001 0.00237 0.00156 0.00394 -1.45345 D36 2.68248 0.00006 0.00288 0.00180 0.00468 2.68716 D37 2.74167 0.00006 0.00375 0.00168 0.00544 2.74711 D38 0.70140 0.00001 0.00331 0.00198 0.00529 0.70669 D39 -1.44192 0.00007 0.00381 0.00222 0.00604 -1.43588 D40 -1.45186 0.00002 0.00398 0.00170 0.00569 -1.44617 D41 2.79105 -0.00004 0.00354 0.00200 0.00554 2.79659 D42 0.64773 0.00003 0.00405 0.00224 0.00629 0.65402 D43 1.42460 -0.00009 -0.00550 -0.00355 -0.00903 1.41557 D44 -0.61576 -0.00012 -0.00512 -0.00396 -0.00912 -0.62488 D45 -2.72245 -0.00007 -0.00474 -0.00418 -0.00892 -2.73137 D46 0.43735 -0.00007 0.00001 -0.00608 -0.00607 0.43129 D47 -1.58467 0.00003 -0.00114 -0.00492 -0.00606 -1.59073 D48 2.56452 0.00006 -0.00167 -0.00484 -0.00651 2.55801 D49 -0.64055 0.00004 -0.00196 0.00299 0.00101 -0.63954 D50 1.44604 0.00003 -0.00176 0.00276 0.00099 1.44704 D51 -2.68672 0.00006 0.00026 0.00216 0.00241 -2.68431 D52 1.31811 -0.00000 -0.00272 0.00384 0.00112 1.31923 D53 -2.87848 -0.00001 -0.00251 0.00361 0.00110 -2.87738 D54 -0.72806 0.00003 -0.00050 0.00302 0.00252 -0.72554 D55 -2.75010 -0.00000 -0.00186 0.00240 0.00054 -2.74956 D56 -0.66351 -0.00001 -0.00166 0.00218 0.00052 -0.66298 D57 1.48692 0.00002 0.00036 0.00158 0.00194 1.48886 D58 -2.90404 0.00005 -0.00128 -0.00086 -0.00212 -2.90616 D59 1.46839 -0.00002 -0.00103 -0.00160 -0.00265 1.46574 D60 -0.74897 0.00000 -0.00191 -0.00058 -0.00248 -0.75145 D61 -0.89934 0.00004 -0.00439 0.00084 -0.00353 -0.90287 D62 -2.91558 0.00011 -0.00432 0.00123 -0.00311 -2.91868 D63 1.18937 -0.00003 -0.00520 0.00104 -0.00416 1.18520 Item Value Threshold Converged? Maximum Force 0.000568 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.050168 0.010000 NO RMS Displacement 0.012717 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604985 0.000000 3 O 1.607491 2.456963 0.000000 4 O 1.629309 2.502696 2.589474 0.000000 5 O 1.474321 2.664310 2.588969 2.597137 0.000000 6 C 2.639150 1.446401 3.846066 3.096671 3.291137 7 C 3.926309 2.403673 4.808233 4.375131 4.690635 8 C 5.178683 3.798760 6.252325 5.471509 5.710989 9 O 4.378188 2.900565 4.994491 4.483293 5.460594 10 C 6.209879 4.741773 7.101094 6.310424 6.968358 11 O 5.846290 4.519041 6.913371 6.411932 6.114182 12 C 5.600168 4.194437 6.331823 5.470030 6.614370 13 O 6.861974 5.289624 7.555392 7.212629 7.615266 14 O 5.713393 4.569228 6.622045 5.210422 6.684808 15 H 2.167707 2.454837 0.971827 2.858569 3.404718 16 H 2.153265 3.301130 3.139655 0.971899 2.596738 17 H 2.907906 2.080350 4.248283 3.605242 3.040134 18 H 2.868048 2.083015 4.194659 2.714371 3.567470 19 H 4.146410 2.586217 4.790874 4.928666 4.838586 20 H 5.156119 4.002956 6.421284 5.221707 5.578498 21 H 7.026585 5.643214 8.019334 6.974914 7.722652 22 H 6.373396 4.935129 7.273528 7.011866 6.739404 23 H 6.318742 4.904055 6.839102 6.169291 7.444236 24 H 7.709049 6.135934 8.349776 7.966785 8.523841 25 H 5.400882 4.403593 6.194629 4.713283 6.495904 6 7 8 9 10 6 C 0.000000 7 C 1.514464 0.000000 8 C 2.545662 1.553593 0.000000 9 O 2.434526 1.440876 2.402700 0.000000 10 C 3.683425 2.406616 1.541102 2.350275 0.000000 11 O 3.342527 2.486472 1.404966 3.589837 2.472116 12 C 3.423982 2.337566 2.376015 1.412126 1.529959 13 O 4.439693 2.961526 2.364542 2.950206 1.424545 14 O 3.678992 3.091664 2.935087 2.343685 2.360225 15 H 3.869221 4.581641 6.094674 4.519805 6.754624 16 H 3.758011 5.141100 6.108683 5.354275 7.032134 17 H 1.095720 2.151628 2.749521 3.377268 4.159482 18 H 1.094988 2.151299 2.837847 2.642216 3.800814 19 H 2.144128 1.096034 2.181783 2.062233 2.950488 20 H 2.588912 2.187081 1.094517 2.949778 2.160561 21 H 4.469645 3.367685 2.212408 3.294865 1.094991 22 H 3.925190 2.790934 1.912529 3.693631 2.445377 23 H 4.351884 3.202600 3.347922 2.024256 2.216242 24 H 5.314611 3.840584 3.215038 3.581641 1.967410 25 H 3.765163 3.416318 3.635236 2.454993 3.196045 11 12 13 14 15 11 O 0.000000 12 C 3.644300 0.000000 13 O 2.662804 2.449453 0.000000 14 O 4.300395 1.413328 3.621371 0.000000 15 H 6.853486 5.858823 7.148291 6.231373 0.000000 16 H 6.986871 6.266105 7.997941 5.879120 3.594602 17 H 3.120025 4.242594 4.840689 4.479349 4.476487 18 H 3.867772 3.350145 4.831929 3.171959 4.214475 19 H 2.571016 3.057951 2.986864 4.057156 4.549500 20 H 2.020845 2.786890 3.290909 2.793553 6.359835 21 H 2.961973 2.192682 2.096202 2.491417 7.701247 22 H 0.974341 3.698698 2.093577 4.601639 7.119917 23 H 4.486929 1.098293 2.657380 2.082583 6.237522 24 H 3.525750 2.816364 0.968242 3.910238 7.878312 25 H 5.036335 1.933347 4.352252 0.971000 5.753951 16 17 18 19 20 16 H 0.000000 17 H 4.064692 0.000000 18 H 3.294814 1.793243 0.000000 19 H 5.717372 2.523164 3.051462 0.000000 20 H 5.730944 2.684736 2.509712 3.035274 0.000000 21 H 7.623560 4.862939 4.400670 3.991457 2.415871 22 H 7.663258 3.831452 4.537876 2.601656 2.781508 23 H 7.015783 5.224522 4.319944 3.704986 3.855289 24 H 8.766500 5.769559 5.618094 3.898921 4.027685 25 H 5.399527 4.689618 3.151340 4.370203 3.488747 21 22 23 24 25 21 H 0.000000 22 H 3.014114 0.000000 23 H 2.753533 4.348076 0.000000 24 H 2.266544 2.922189 2.704205 0.000000 25 H 3.445932 5.349552 2.364135 4.644582 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.977987 -0.128692 0.019018 2 8 0 1.457635 -0.220893 0.524988 3 8 0 3.704321 0.245468 1.403385 4 8 0 2.941419 1.241481 -0.861856 5 8 0 3.582868 -1.269494 -0.692539 6 6 0 0.400161 -0.474270 -0.428754 7 6 0 -0.925555 -0.441415 0.302682 8 6 0 -2.111652 -0.842726 -0.616979 9 8 0 -1.211064 0.884103 0.790136 10 6 0 -3.225152 0.111232 -0.142555 11 8 0 -2.458042 -2.202800 -0.552626 12 6 0 -2.417569 1.356536 0.228663 13 8 0 -3.802496 -0.509912 1.002076 14 8 0 -2.201622 2.069363 -0.972479 15 1 0 3.154836 0.824165 1.958023 16 1 0 3.574006 1.165089 -1.595740 17 1 0 0.554574 -1.460443 -0.880663 18 1 0 0.419453 0.298100 -1.204686 19 1 0 -0.882510 -1.117049 1.164631 20 1 0 -1.872136 -0.617881 -1.661030 21 1 0 -3.971741 0.317015 -0.916676 22 1 0 -3.012087 -2.294038 0.243646 23 1 0 -2.896069 1.988066 0.989226 24 1 0 -4.637433 -0.068448 1.215340 25 1 0 -1.526243 2.741158 -0.784348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596634 0.2850546 0.2632242 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1158.0912958172 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33449398 A.U. after 10 cycles Convg = 0.4821D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000764937 RMS 0.000128176 Step number 21 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.95D+00 RLast= 6.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00290 0.00360 0.00499 0.00823 Eigenvalues --- 0.01344 0.01435 0.02973 0.03171 0.03630 Eigenvalues --- 0.04430 0.04882 0.05081 0.05259 0.05387 Eigenvalues --- 0.05547 0.05774 0.05919 0.06161 0.06550 Eigenvalues --- 0.06691 0.07691 0.07760 0.09110 0.10475 Eigenvalues --- 0.11741 0.13638 0.13858 0.14062 0.14295 Eigenvalues --- 0.14392 0.15698 0.15951 0.16094 0.16560 Eigenvalues --- 0.16889 0.17890 0.18725 0.19288 0.20616 Eigenvalues --- 0.21414 0.21921 0.22255 0.22594 0.25848 Eigenvalues --- 0.28050 0.28810 0.30506 0.33986 0.34157 Eigenvalues --- 0.34243 0.34384 0.34450 0.34598 0.36814 Eigenvalues --- 0.38942 0.41211 0.41876 0.43261 0.46185 Eigenvalues --- 0.51449 0.51464 0.52441 0.64070 0.73848 Eigenvalues --- 0.77388 0.91941 1.00834 1.043821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.118 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.15067 -1.17561 -0.48761 0.42953 0.23800 DIIS coeff's: -0.20238 0.04739 Cosine: 0.855 > 0.500 Length: 1.458 GDIIS step was calculated using 7 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01479744 RMS(Int)= 0.00009152 Iteration 2 RMS(Cart)= 0.00015352 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03298 0.00076 -0.00149 0.00020 -0.00130 3.03169 R2 3.03772 0.00024 0.00020 -0.00024 -0.00004 3.03768 R3 3.07895 -0.00072 0.00199 -0.00101 0.00098 3.07993 R4 2.78606 -0.00001 0.00032 -0.00006 0.00026 2.78632 R5 2.73330 -0.00062 0.00072 -0.00098 -0.00025 2.73305 R6 1.83649 -0.00006 0.00052 -0.00013 0.00039 1.83687 R7 1.83662 -0.00027 0.00025 -0.00008 0.00017 1.83680 R8 2.86192 -0.00008 -0.00085 0.00021 -0.00063 2.86129 R9 2.07061 0.00003 -0.00020 0.00010 -0.00010 2.07051 R10 2.06923 0.00008 0.00007 0.00009 0.00016 2.06939 R11 2.93587 -0.00016 -0.00093 -0.00013 -0.00107 2.93480 R12 2.72286 -0.00007 -0.00100 -0.00006 -0.00108 2.72178 R13 2.07120 0.00007 0.00052 -0.00000 0.00052 2.07172 R14 2.91226 -0.00013 -0.00132 0.00028 -0.00102 2.91124 R15 2.65500 0.00007 -0.00053 0.00011 -0.00043 2.65457 R16 2.06834 -0.00003 0.00021 -0.00021 0.00001 2.06834 R17 2.66853 0.00017 0.00326 -0.00051 0.00275 2.67128 R18 2.89120 -0.00010 -0.00060 0.00014 -0.00046 2.89075 R19 2.69200 0.00019 0.00068 0.00005 0.00073 2.69273 R20 2.06923 0.00000 0.00009 -0.00005 0.00004 2.06928 R21 1.84124 0.00003 0.00001 -0.00001 -0.00000 1.84123 R22 2.67080 0.00026 -0.00174 0.00044 -0.00130 2.66951 R23 2.07547 -0.00008 -0.00000 -0.00012 -0.00012 2.07535 R24 1.82971 -0.00002 -0.00002 0.00002 0.00001 1.82972 R25 1.83492 0.00006 -0.00001 0.00004 0.00003 1.83496 A1 1.74152 -0.00001 0.00048 0.00007 0.00056 1.74208 A2 1.76959 -0.00008 -0.00056 -0.00062 -0.00118 1.76841 A3 2.09018 0.00001 -0.00004 0.00044 0.00041 2.09058 A4 1.85459 0.00001 0.00016 0.00030 0.00046 1.85505 A5 1.99365 -0.00003 -0.00007 -0.00058 -0.00065 1.99300 A6 1.98121 0.00008 0.00005 0.00037 0.00041 1.98162 A7 2.08834 -0.00002 0.00193 0.00048 0.00241 2.09075 A8 1.95479 0.00000 0.00030 -0.00019 0.00011 1.95489 A9 1.90449 0.00008 -0.00047 0.00047 0.00000 1.90449 A10 1.89413 0.00010 -0.00014 0.00018 0.00004 1.89416 A11 1.90349 0.00004 -0.00072 0.00033 -0.00039 1.90309 A12 1.90796 -0.00001 0.00016 0.00018 0.00034 1.90830 A13 1.91992 -0.00012 0.00021 -0.00063 -0.00042 1.91950 A14 1.92022 -0.00001 0.00043 0.00022 0.00065 1.92088 A15 1.91783 0.00000 0.00004 -0.00027 -0.00022 1.91761 A16 1.95714 -0.00005 -0.00002 0.00077 0.00078 1.95792 A17 1.93564 0.00004 0.00058 0.00035 0.00095 1.93658 A18 1.90929 -0.00000 -0.00037 -0.00035 -0.00073 1.90856 A19 1.86149 0.00003 -0.00049 0.00002 -0.00053 1.86095 A20 1.91376 -0.00000 -0.00081 -0.00043 -0.00123 1.91254 A21 1.88474 -0.00001 0.00115 -0.00041 0.00076 1.88550 A22 1.78185 0.00006 -0.00129 -0.00017 -0.00150 1.78035 A23 1.99453 -0.00004 0.00059 -0.00042 0.00021 1.99474 A24 1.92254 0.00002 -0.00024 0.00051 0.00026 1.92279 A25 1.98996 -0.00004 0.00058 0.00015 0.00073 1.99069 A26 1.90139 0.00001 -0.00047 0.00015 -0.00030 1.90109 A27 1.87183 -0.00000 0.00069 -0.00016 0.00052 1.87235 A28 1.92043 -0.00007 0.00077 -0.00010 0.00052 1.92095 A29 1.76924 -0.00001 0.00019 -0.00044 -0.00027 1.76898 A30 1.84448 -0.00009 -0.00056 -0.00014 -0.00070 1.84378 A31 1.97288 0.00002 -0.00018 0.00033 0.00016 1.97304 A32 1.95398 0.00007 0.00083 0.00016 0.00098 1.95496 A33 1.95893 -0.00000 -0.00008 0.00014 0.00008 1.95902 A34 1.95375 0.00000 -0.00019 -0.00008 -0.00027 1.95348 A35 1.84240 -0.00002 0.00041 -0.00053 -0.00012 1.84228 A36 1.84954 -0.00001 -0.00004 0.00017 0.00007 1.84961 A37 1.95639 -0.00002 -0.00097 0.00026 -0.00070 1.95569 A38 1.86426 -0.00007 -0.00107 -0.00052 -0.00156 1.86270 A39 1.85977 0.00002 0.00066 0.00012 0.00081 1.86057 A40 1.98896 0.00011 0.00069 0.00028 0.00098 1.98994 A41 1.94452 -0.00004 0.00066 -0.00027 0.00037 1.94490 A42 1.90462 -0.00008 -0.00052 0.00008 -0.00044 1.90419 A43 1.86561 0.00002 0.00035 0.00047 0.00082 1.86642 D1 3.08291 0.00002 0.00178 -0.00155 0.00023 3.08314 D2 1.18156 0.00003 0.00162 -0.00172 -0.00010 1.18146 D3 -1.01290 -0.00001 0.00206 -0.00197 0.00009 -1.01281 D4 -0.61751 -0.00003 -0.00192 -0.00119 -0.00312 -0.62063 D5 1.21531 -0.00011 -0.00231 -0.00176 -0.00408 1.21123 D6 -2.86972 -0.00002 -0.00219 -0.00146 -0.00364 -2.87337 D7 -2.58291 -0.00015 -0.01142 -0.00681 -0.01824 -2.60115 D8 1.88785 -0.00012 -0.01180 -0.00676 -0.01855 1.86929 D9 -0.31784 -0.00015 -0.01185 -0.00649 -0.01834 -0.33618 D10 -3.09280 0.00008 0.01963 0.00711 0.02674 -3.06606 D11 1.09890 0.00014 0.01988 0.00758 0.02746 1.12635 D12 -0.99831 0.00012 0.02017 0.00759 0.02776 -0.97055 D13 -3.04297 0.00003 0.00344 -0.00019 0.00323 -3.03974 D14 1.16123 0.00000 0.00370 -0.00097 0.00275 1.16399 D15 -0.91583 -0.00001 0.00215 -0.00046 0.00169 -0.91414 D16 -0.96177 0.00006 0.00260 -0.00005 0.00253 -0.95924 D17 -3.04075 0.00003 0.00285 -0.00083 0.00205 -3.03870 D18 1.16537 0.00002 0.00131 -0.00032 0.00099 1.16636 D19 1.15339 -0.00002 0.00308 -0.00065 0.00241 1.15580 D20 -0.92559 -0.00004 0.00334 -0.00143 0.00193 -0.92366 D21 -3.00266 -0.00006 0.00179 -0.00092 0.00087 -3.00179 D22 -2.48183 -0.00008 -0.01449 -0.00169 -0.01618 -2.49801 D23 1.64430 -0.00005 -0.01465 -0.00152 -0.01617 1.62813 D24 -0.46404 -0.00004 -0.01578 -0.00139 -0.01718 -0.48123 D25 -0.35977 -0.00005 -0.01412 -0.00077 -0.01490 -0.37467 D26 -2.51683 -0.00002 -0.01428 -0.00060 -0.01489 -2.53172 D27 1.65801 -0.00000 -0.01541 -0.00048 -0.01590 1.64211 D28 1.67677 -0.00005 -0.01345 -0.00146 -0.01492 1.66185 D29 -0.48028 -0.00002 -0.01361 -0.00129 -0.01491 -0.49520 D30 -2.58863 -0.00000 -0.01474 -0.00117 -0.01592 -2.60455 D31 2.09713 0.00003 0.01671 0.00161 0.01832 2.11545 D32 -0.03850 0.00005 0.01670 0.00045 0.01714 -0.02136 D33 -2.09427 0.00005 0.01732 0.00114 0.01847 -2.07580 D34 0.58697 0.00004 0.00730 0.00066 0.00792 0.59489 D35 -1.45345 -0.00001 0.00651 0.00072 0.00721 -1.44624 D36 2.68716 0.00004 0.00724 0.00071 0.00793 2.69510 D37 2.74711 0.00001 0.00747 0.00011 0.00756 2.75467 D38 0.70669 -0.00004 0.00669 0.00017 0.00685 0.71354 D39 -1.43588 0.00001 0.00741 0.00017 0.00757 -1.42831 D40 -1.44617 -0.00002 0.00840 0.00010 0.00849 -1.43768 D41 2.79659 -0.00006 0.00762 0.00016 0.00778 2.80437 D42 0.65402 -0.00002 0.00834 0.00016 0.00850 0.66252 D43 1.41557 -0.00004 -0.00714 -0.00004 -0.00719 1.40838 D44 -0.62488 -0.00006 -0.00630 0.00038 -0.00590 -0.63078 D45 -2.73137 -0.00004 -0.00655 0.00022 -0.00635 -2.73771 D46 0.43129 -0.00004 -0.01248 0.00013 -0.01234 0.41894 D47 -1.59073 -0.00006 -0.01276 -0.00024 -0.01298 -1.60372 D48 2.55801 0.00004 -0.01225 0.00028 -0.01197 2.54603 D49 -0.63954 0.00002 0.00280 -0.00055 0.00225 -0.63728 D50 1.44704 0.00001 0.00199 -0.00011 0.00188 1.44891 D51 -2.68431 0.00005 0.00375 -0.00018 0.00358 -2.68073 D52 1.31923 -0.00006 0.00257 -0.00088 0.00169 1.32092 D53 -2.87738 -0.00007 0.00176 -0.00044 0.00131 -2.87607 D54 -0.72554 -0.00003 0.00352 -0.00051 0.00302 -0.72252 D55 -2.74956 0.00000 0.00294 -0.00074 0.00219 -2.74737 D56 -0.66298 -0.00001 0.00212 -0.00031 0.00181 -0.66117 D57 1.48886 0.00003 0.00388 -0.00037 0.00352 1.49237 D58 -2.90616 0.00002 -0.00161 -0.00054 -0.00216 -2.90832 D59 1.46574 0.00004 -0.00190 -0.00002 -0.00191 1.46383 D60 -0.75145 -0.00002 -0.00232 -0.00027 -0.00259 -0.75404 D61 -0.90287 0.00010 0.00185 0.00179 0.00361 -0.89926 D62 -2.91868 0.00010 0.00201 0.00138 0.00342 -2.91526 D63 1.18520 -0.00003 0.00028 0.00112 0.00140 1.18660 Item Value Threshold Converged? Maximum Force 0.000765 0.002500 YES RMS Force 0.000128 0.001667 YES Maximum Displacement 0.047844 0.010000 NO RMS Displacement 0.014834 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604300 0.000000 3 O 1.607473 2.457003 0.000000 4 O 1.629826 2.501359 2.590317 0.000000 5 O 1.474457 2.664138 2.588518 2.598039 0.000000 6 C 2.640274 1.446266 3.846716 3.096962 3.293399 7 C 3.925376 2.403323 4.805999 4.360357 4.699692 8 C 5.179779 3.798153 6.251102 5.462484 5.721438 9 O 4.368051 2.902486 4.988687 4.449386 5.457755 10 C 6.209107 4.743271 7.098120 6.296899 6.976235 11 O 5.845296 4.511245 6.908427 6.403690 6.125472 12 C 5.600315 4.204318 6.333959 5.451223 6.619712 13 O 6.851332 5.279001 7.539461 7.189205 7.617411 14 O 5.728099 4.594578 6.640877 5.209564 6.698847 15 H 2.167909 2.456418 0.972031 2.857690 3.404990 16 H 2.153797 3.304151 3.132527 0.971991 2.600649 17 H 2.921500 2.079911 4.254480 3.625188 3.058450 18 H 2.858665 2.083207 4.192110 2.707079 3.549833 19 H 4.150665 2.584589 4.789505 4.917566 4.859625 20 H 5.161126 4.006684 6.424672 5.218745 5.590185 21 H 7.031630 5.649707 8.022054 6.970159 7.734607 22 H 6.365849 4.921278 7.260690 6.996784 6.745329 23 H 6.311967 4.908324 6.833403 6.141915 7.443851 24 H 7.698178 6.126447 8.333074 7.942586 8.525511 25 H 5.414541 4.432083 6.216269 4.708025 6.505509 6 7 8 9 10 6 C 0.000000 7 C 1.514130 0.000000 8 C 2.545580 1.553029 0.000000 9 O 2.434576 1.440306 2.401314 0.000000 10 C 3.687178 2.404296 1.540562 2.351269 0.000000 11 O 3.333838 2.485968 1.404740 3.592725 2.472055 12 C 3.434086 2.338703 2.375149 1.413579 1.529717 13 O 4.433278 2.953823 2.363778 2.953024 1.424930 14 O 3.703081 3.099240 2.935897 2.343767 2.360196 15 H 3.870542 4.576002 6.090256 4.513793 6.748718 16 H 3.768794 5.137852 6.113980 5.326529 7.030487 17 H 1.095667 2.150991 2.748218 3.376746 4.160074 18 H 1.095075 2.151545 2.839730 2.642424 3.812833 19 H 2.143508 1.096307 2.180587 2.062500 2.939768 20 H 2.593767 2.186771 1.094520 2.940993 2.159869 21 H 4.478375 3.367288 2.212055 3.295702 1.095014 22 H 3.912575 2.787033 1.912246 3.699381 2.447432 23 H 4.357583 3.199590 3.346673 2.024304 2.216659 24 H 5.310145 3.833007 3.214383 3.583681 1.967466 25 H 3.789047 3.423187 3.634358 2.453824 3.195922 11 12 13 14 15 11 O 0.000000 12 C 3.645153 0.000000 13 O 2.665283 2.450370 0.000000 14 O 4.299936 1.412642 3.621791 0.000000 15 H 6.843982 5.860678 7.127021 6.252514 0.000000 16 H 6.995379 6.253817 7.987080 5.882591 3.585863 17 H 3.105808 4.249991 4.829190 4.501734 4.480242 18 H 3.859945 3.367576 4.835326 3.205652 4.218455 19 H 2.573013 3.052447 2.966325 4.059496 4.539687 20 H 2.021033 2.781127 3.291387 2.789124 6.361133 21 H 2.958852 2.192544 2.096370 2.491287 7.701599 22 H 0.974340 3.702402 2.098107 4.603741 7.101839 23 H 4.488283 1.098229 2.658382 2.082195 6.230980 24 H 3.527986 2.816215 0.968245 3.909434 7.856224 25 H 5.035086 1.933312 4.353146 0.971018 5.780766 16 17 18 19 20 16 H 0.000000 17 H 4.100597 0.000000 18 H 3.294299 1.793135 0.000000 19 H 5.719018 2.522413 3.051446 0.000000 20 H 5.743119 2.694019 2.512944 3.037429 0.000000 21 H 7.631480 4.868725 4.419432 3.982124 2.417470 22 H 7.664165 3.810773 4.530251 2.594134 2.782446 23 H 6.993116 5.227444 4.335116 3.692631 3.850359 24 H 8.754178 5.759992 5.625059 3.877286 4.028601 25 H 5.393528 4.712034 3.183027 4.374040 3.480749 21 22 23 24 25 21 H 0.000000 22 H 3.013163 0.000000 23 H 2.755362 4.352522 0.000000 24 H 2.267039 2.926634 2.704588 0.000000 25 H 3.446100 5.351455 2.364936 4.644757 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.977755 -0.125930 0.017464 2 8 0 1.459469 -0.240718 0.522843 3 8 0 3.702705 0.231762 1.406879 4 8 0 2.925565 1.258761 -0.840580 5 8 0 3.593161 -1.248825 -0.713567 6 6 0 0.401259 -0.488138 -0.431443 7 6 0 -0.924855 -0.441534 0.297829 8 6 0 -2.112869 -0.839839 -0.619709 9 8 0 -1.202468 0.887809 0.777685 10 6 0 -3.225051 0.109119 -0.134053 11 8 0 -2.455998 -2.200834 -0.562694 12 6 0 -2.418513 1.356791 0.230425 13 8 0 -3.789286 -0.516597 1.015096 14 8 0 -2.218315 2.073111 -0.970560 15 1 0 3.149851 0.798439 1.970859 16 1 0 3.569660 1.207781 -1.566741 17 1 0 0.547759 -1.477393 -0.879102 18 1 0 0.428593 0.280785 -1.210673 19 1 0 -0.887456 -1.113728 1.163072 20 1 0 -1.878284 -0.607166 -1.663168 21 1 0 -3.979843 0.312810 -0.900770 22 1 0 -3.001465 -2.299420 0.238608 23 1 0 -2.889381 1.984780 0.998553 24 1 0 -4.622918 -0.077351 1.237850 25 1 0 -1.541332 2.745277 -0.789554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574608 0.2852389 0.2633619 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1158.0908424858 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33451477 A.U. after 11 cycles Convg = 0.3663D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001000548 RMS 0.000151900 Step number 22 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.26D+00 RLast= 8.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00130 0.00267 0.00294 0.00503 0.00806 Eigenvalues --- 0.01340 0.01366 0.02969 0.03126 0.03625 Eigenvalues --- 0.04448 0.04888 0.05137 0.05297 0.05401 Eigenvalues --- 0.05539 0.05778 0.05936 0.06068 0.06561 Eigenvalues --- 0.06691 0.07694 0.07763 0.08985 0.10433 Eigenvalues --- 0.11745 0.13624 0.13772 0.14135 0.14295 Eigenvalues --- 0.14433 0.15730 0.16008 0.16100 0.16676 Eigenvalues --- 0.16939 0.17874 0.18745 0.19304 0.20808 Eigenvalues --- 0.21427 0.22002 0.22212 0.23002 0.25893 Eigenvalues --- 0.28062 0.28414 0.30465 0.33977 0.34119 Eigenvalues --- 0.34254 0.34370 0.34412 0.34593 0.37453 Eigenvalues --- 0.39122 0.41196 0.41702 0.43218 0.47100 Eigenvalues --- 0.51452 0.51465 0.52507 0.62491 0.74330 Eigenvalues --- 0.77212 0.92029 1.00365 1.088631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.364 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.30491 -1.59587 -0.41496 0.88171 0.04231 DIIS coeff's: -0.21378 -0.02991 0.02560 Cosine: 0.930 > 0.500 Length: 1.572 GDIIS step was calculated using 8 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01281870 RMS(Int)= 0.00007919 Iteration 2 RMS(Cart)= 0.00013260 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03169 0.00100 -0.00001 0.00081 0.00080 3.03249 R2 3.03768 0.00031 0.00022 0.00038 0.00060 3.03829 R3 3.07993 -0.00097 -0.00034 -0.00040 -0.00075 3.07918 R4 2.78632 -0.00023 -0.00013 -0.00012 -0.00025 2.78607 R5 2.73305 -0.00055 -0.00142 -0.00005 -0.00147 2.73157 R6 1.83687 -0.00025 -0.00025 0.00006 -0.00020 1.83668 R7 1.83680 -0.00034 -0.00061 0.00019 -0.00042 1.83638 R8 2.86129 -0.00003 -0.00036 -0.00016 -0.00052 2.86077 R9 2.07051 0.00003 0.00003 0.00001 0.00004 2.07055 R10 2.06939 0.00003 0.00033 -0.00017 0.00016 2.06956 R11 2.93480 -0.00015 -0.00157 0.00004 -0.00153 2.93327 R12 2.72178 0.00007 -0.00077 0.00027 -0.00050 2.72128 R13 2.07172 0.00003 0.00034 0.00011 0.00045 2.07217 R14 2.91124 -0.00000 -0.00045 -0.00008 -0.00053 2.91071 R15 2.65457 0.00019 0.00040 0.00005 0.00045 2.65503 R16 2.06834 -0.00003 -0.00014 0.00004 -0.00010 2.06824 R17 2.67128 -0.00017 0.00143 -0.00044 0.00100 2.67228 R18 2.89075 -0.00000 -0.00013 0.00001 -0.00011 2.89064 R19 2.69273 0.00001 0.00050 -0.00013 0.00037 2.69309 R20 2.06928 -0.00001 0.00005 -0.00009 -0.00005 2.06923 R21 1.84123 0.00002 -0.00016 0.00019 0.00003 1.84126 R22 2.66951 0.00034 0.00009 0.00008 0.00017 2.66967 R23 2.07535 -0.00002 -0.00024 0.00020 -0.00004 2.07531 R24 1.82972 -0.00000 0.00008 -0.00006 0.00002 1.82974 R25 1.83496 0.00003 0.00007 -0.00001 0.00006 1.83502 A1 1.74208 -0.00002 0.00032 -0.00010 0.00021 1.74229 A2 1.76841 -0.00007 -0.00126 -0.00021 -0.00147 1.76694 A3 2.09058 0.00004 0.00071 -0.00003 0.00068 2.09126 A4 1.85505 0.00003 0.00040 0.00028 0.00068 1.85572 A5 1.99300 -0.00005 -0.00096 -0.00008 -0.00104 1.99196 A6 1.98162 0.00006 0.00073 0.00015 0.00088 1.98250 A7 2.09075 -0.00024 0.00006 0.00023 0.00029 2.09104 A8 1.95489 -0.00003 0.00003 -0.00041 -0.00037 1.95452 A9 1.90449 0.00006 0.00027 0.00046 0.00074 1.90522 A10 1.89416 0.00007 0.00088 -0.00041 0.00048 1.89464 A11 1.90309 0.00004 0.00025 0.00025 0.00050 1.90359 A12 1.90830 0.00002 0.00063 0.00061 0.00123 1.90953 A13 1.91950 -0.00011 -0.00144 -0.00022 -0.00166 1.91784 A14 1.92088 -0.00003 0.00011 -0.00007 0.00004 1.92092 A15 1.91761 0.00001 -0.00040 -0.00016 -0.00055 1.91706 A16 1.95792 -0.00002 0.00036 0.00036 0.00074 1.95866 A17 1.93658 0.00002 0.00110 -0.00056 0.00055 1.93714 A18 1.90856 0.00001 -0.00018 -0.00021 -0.00040 1.90816 A19 1.86095 -0.00002 -0.00069 -0.00004 -0.00077 1.86018 A20 1.91254 0.00001 -0.00095 -0.00011 -0.00106 1.91147 A21 1.88550 0.00000 0.00035 0.00057 0.00093 1.88644 A22 1.78035 0.00002 -0.00105 0.00015 -0.00094 1.77941 A23 1.99474 -0.00001 -0.00079 0.00052 -0.00025 1.99449 A24 1.92279 0.00000 0.00069 -0.00027 0.00043 1.92322 A25 1.99069 -0.00001 0.00079 -0.00028 0.00052 1.99121 A26 1.90109 0.00002 0.00044 -0.00028 0.00018 1.90128 A27 1.87235 -0.00001 -0.00003 0.00011 0.00006 1.87242 A28 1.92095 0.00002 0.00083 0.00013 0.00089 1.92184 A29 1.76898 -0.00002 -0.00046 0.00024 -0.00023 1.76874 A30 1.84378 -0.00002 -0.00032 -0.00022 -0.00053 1.84325 A31 1.97304 0.00001 0.00046 -0.00013 0.00034 1.97338 A32 1.95496 -0.00000 0.00039 0.00010 0.00049 1.95545 A33 1.95902 0.00002 0.00002 -0.00016 -0.00014 1.95888 A34 1.95348 0.00001 -0.00012 0.00017 0.00005 1.95353 A35 1.84228 0.00003 -0.00029 0.00047 0.00018 1.84246 A36 1.84961 0.00002 0.00047 0.00031 0.00076 1.85037 A37 1.95569 -0.00003 -0.00068 -0.00046 -0.00115 1.95454 A38 1.86270 0.00003 -0.00058 0.00111 0.00054 1.86323 A39 1.86057 -0.00003 0.00015 -0.00038 -0.00022 1.86036 A40 1.98994 0.00002 0.00110 -0.00061 0.00050 1.99044 A41 1.94490 -0.00002 -0.00043 0.00001 -0.00042 1.94447 A42 1.90419 -0.00005 -0.00077 0.00032 -0.00045 1.90373 A43 1.86642 -0.00012 -0.00043 -0.00032 -0.00075 1.86568 D1 3.08314 0.00001 0.00023 -0.00100 -0.00077 3.08238 D2 1.18146 0.00000 0.00005 -0.00121 -0.00117 1.18029 D3 -1.01281 -0.00005 -0.00033 -0.00120 -0.00153 -1.01434 D4 -0.62063 -0.00004 -0.00337 -0.00167 -0.00505 -0.62568 D5 1.21123 -0.00011 -0.00451 -0.00186 -0.00637 1.20486 D6 -2.87337 -0.00004 -0.00393 -0.00151 -0.00544 -2.87880 D7 -2.60115 -0.00011 -0.01484 -0.00398 -0.01883 -2.61998 D8 1.86929 -0.00007 -0.01485 -0.00388 -0.01873 1.85056 D9 -0.33618 -0.00007 -0.01441 -0.00409 -0.01850 -0.35469 D10 -3.06606 0.00004 0.02073 0.00452 0.02525 -3.04081 D11 1.12635 0.00010 0.02180 0.00488 0.02668 1.15303 D12 -0.97055 0.00005 0.02176 0.00455 0.02631 -0.94424 D13 -3.03974 -0.00000 0.00130 0.00127 0.00256 -3.03718 D14 1.16399 0.00002 0.00119 0.00146 0.00267 1.16665 D15 -0.91414 -0.00000 0.00020 0.00123 0.00143 -0.91272 D16 -0.95924 0.00003 0.00129 0.00120 0.00248 -0.95676 D17 -3.03870 0.00005 0.00119 0.00139 0.00259 -3.03611 D18 1.16636 0.00003 0.00020 0.00115 0.00135 1.16770 D19 1.15580 -0.00005 -0.00006 0.00082 0.00075 1.15654 D20 -0.92366 -0.00003 -0.00017 0.00101 0.00085 -0.92281 D21 -3.00179 -0.00005 -0.00116 0.00077 -0.00039 -3.00218 D22 -2.49801 -0.00002 -0.01474 0.00087 -0.01387 -2.51188 D23 1.62813 -0.00002 -0.01455 0.00082 -0.01373 1.61440 D24 -0.48123 0.00001 -0.01447 0.00052 -0.01396 -0.49519 D25 -0.37467 -0.00002 -0.01362 0.00037 -0.01325 -0.38792 D26 -2.53172 -0.00001 -0.01343 0.00032 -0.01311 -2.54483 D27 1.64211 0.00001 -0.01336 0.00002 -0.01334 1.62877 D28 1.66185 -0.00002 -0.01408 0.00097 -0.01312 1.64874 D29 -0.49520 -0.00001 -0.01389 0.00092 -0.01297 -0.50817 D30 -2.60455 0.00001 -0.01381 0.00062 -0.01321 -2.61776 D31 2.11545 0.00002 0.01703 0.00040 0.01742 2.13286 D32 -0.02136 0.00004 0.01638 0.00032 0.01667 -0.00469 D33 -2.07580 0.00004 0.01768 0.00017 0.01785 -2.05795 D34 0.59489 -0.00001 0.00648 -0.00086 0.00560 0.60050 D35 -1.44624 0.00001 0.00635 -0.00099 0.00536 -1.44088 D36 2.69510 -0.00000 0.00644 -0.00097 0.00546 2.70056 D37 2.75467 -0.00002 0.00523 -0.00028 0.00494 2.75962 D38 0.71354 -0.00000 0.00511 -0.00041 0.00470 0.71824 D39 -1.42831 -0.00001 0.00519 -0.00039 0.00480 -1.42351 D40 -1.43768 -0.00003 0.00602 -0.00052 0.00550 -1.43218 D41 2.80437 -0.00002 0.00590 -0.00065 0.00525 2.80962 D42 0.66252 -0.00002 0.00598 -0.00063 0.00535 0.66787 D43 1.40838 -0.00002 -0.00381 -0.00129 -0.00512 1.40326 D44 -0.63078 -0.00003 -0.00244 -0.00167 -0.00408 -0.63485 D45 -2.73771 -0.00004 -0.00346 -0.00122 -0.00468 -2.74240 D46 0.41894 -0.00005 -0.01235 -0.00088 -0.01323 0.40571 D47 -1.60372 -0.00002 -0.01246 -0.00037 -0.01283 -1.61654 D48 2.54603 0.00000 -0.01111 -0.00084 -0.01196 2.53408 D49 -0.63728 0.00004 0.00327 0.00105 0.00433 -0.63296 D50 1.44891 0.00001 0.00279 0.00048 0.00327 1.45219 D51 -2.68073 -0.00002 0.00307 -0.00018 0.00290 -2.67783 D52 1.32092 0.00001 0.00282 0.00096 0.00378 1.32470 D53 -2.87607 -0.00003 0.00234 0.00039 0.00273 -2.87334 D54 -0.72252 -0.00005 0.00262 -0.00027 0.00235 -0.72017 D55 -2.74737 0.00003 0.00299 0.00113 0.00413 -2.74324 D56 -0.66117 -0.00000 0.00251 0.00057 0.00308 -0.65810 D57 1.49237 -0.00003 0.00279 -0.00009 0.00270 1.49507 D58 -2.90832 -0.00000 -0.00183 0.00030 -0.00153 -2.90985 D59 1.46383 0.00003 -0.00130 0.00009 -0.00119 1.46264 D60 -0.75404 0.00000 -0.00154 0.00010 -0.00144 -0.75548 D61 -0.89926 0.00006 0.00651 0.00268 0.00918 -0.89008 D62 -2.91526 0.00006 0.00622 0.00277 0.00900 -2.90626 D63 1.18660 0.00006 0.00501 0.00378 0.00879 1.19540 Item Value Threshold Converged? Maximum Force 0.001001 0.002500 YES RMS Force 0.000152 0.001667 YES Maximum Displacement 0.048082 0.010000 NO RMS Displacement 0.012850 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604724 0.000000 3 O 1.607792 2.457792 0.000000 4 O 1.629432 2.499874 2.590912 0.000000 5 O 1.474326 2.664923 2.587814 2.598337 0.000000 6 C 2.640203 1.445487 3.846764 3.094378 3.294876 7 C 3.924287 2.402882 4.805027 4.344159 4.707585 8 C 5.179491 3.797034 6.250220 5.450006 5.729698 9 O 4.358664 2.904282 4.984554 4.415931 5.454678 10 C 6.207574 4.744469 7.096341 6.280406 6.982504 11 O 5.843941 4.503952 6.905003 6.392850 6.135409 12 C 5.599338 4.212622 6.335804 5.430531 6.623455 13 O 6.843074 5.270732 7.528724 7.165686 7.620550 14 O 5.739638 4.617115 6.656707 5.204306 6.710086 15 H 2.167874 2.458567 0.971927 2.855213 3.404714 16 H 2.153797 3.307259 3.125237 0.971770 2.604883 17 H 2.933776 2.079612 4.260510 3.641242 3.075871 18 H 2.848862 2.083477 4.189019 2.697769 3.532751 19 H 4.155564 2.583538 4.790889 4.905777 4.879547 20 H 5.163226 4.009205 6.426712 5.211002 5.598145 21 H 7.033886 5.654513 8.023977 6.959706 7.743226 22 H 6.360147 4.909636 7.252035 6.980879 6.752033 23 H 6.306235 4.912738 6.829917 6.115087 7.443650 24 H 7.689701 6.119266 8.321854 7.918202 8.528118 25 H 5.419688 4.452113 6.229251 4.694295 6.507075 6 7 8 9 10 6 C 0.000000 7 C 1.513853 0.000000 8 C 2.545308 1.552218 0.000000 9 O 2.434592 1.440042 2.399755 0.000000 10 C 3.690540 2.402532 1.540281 2.352307 0.000000 11 O 3.326214 2.485269 1.404980 3.595133 2.472428 12 C 3.443151 2.339647 2.374660 1.414109 1.529659 13 O 4.428369 2.948056 2.363224 2.956827 1.425124 14 O 3.725345 3.106685 2.937574 2.343373 2.360026 15 H 3.871414 4.572758 6.087290 4.510254 6.745156 16 H 3.776675 5.132424 6.114759 5.298354 7.024512 17 H 1.095689 2.149562 2.745709 3.375765 4.159517 18 H 1.095161 2.151396 2.840150 2.642330 3.822449 19 H 2.143153 1.096545 2.179267 2.063130 2.930572 20 H 2.597818 2.186332 1.094465 2.933302 2.159718 21 H 4.485455 3.366830 2.212026 3.295894 1.094990 22 H 3.902138 2.784129 1.912593 3.704910 2.449550 23 H 4.363387 3.197507 3.345790 2.025137 2.216939 24 H 5.306902 3.827378 3.213884 3.586977 1.967347 25 H 3.805740 3.425619 3.631040 2.448877 3.194629 11 12 13 14 15 11 O 0.000000 12 C 3.646165 0.000000 13 O 2.667188 2.450882 0.000000 14 O 4.300891 1.412731 3.621768 0.000000 15 H 6.837359 5.862744 7.112664 6.270407 0.000000 16 H 7.000315 6.238661 7.974652 5.880748 3.575228 17 H 3.091997 4.255970 4.818451 4.522086 4.484183 18 H 3.852152 3.383060 4.837989 3.236159 4.221188 19 H 2.574260 3.046910 2.949486 4.061855 4.534542 20 H 2.021243 2.777686 3.291782 2.787762 6.362038 21 H 2.957403 2.192375 2.096554 2.489833 7.702169 22 H 0.974355 3.705606 2.101780 4.606407 7.089468 23 H 4.489409 1.098209 2.658681 2.081962 6.227361 24 H 3.529724 2.815929 0.968258 3.907874 7.841412 25 H 5.031942 1.932905 4.353035 0.971050 5.798511 16 17 18 19 20 16 H 0.000000 17 H 4.132423 0.000000 18 H 3.291891 1.792875 0.000000 19 H 5.719118 2.521125 3.051360 0.000000 20 H 5.749245 2.700537 2.514605 3.038955 0.000000 21 H 7.632091 4.872222 4.433899 3.974077 2.419086 22 H 7.663203 3.791964 4.523113 2.588128 2.783353 23 H 6.969799 5.229927 4.349356 3.681628 3.847459 24 H 8.739996 5.750860 5.630769 3.859578 4.029323 25 H 5.378539 4.727324 3.206739 4.373686 3.472403 21 22 23 24 25 21 H 0.000000 22 H 3.013453 0.000000 23 H 2.756534 4.355954 0.000000 24 H 2.267280 2.930216 2.704425 0.000000 25 H 3.445019 5.351265 2.367393 4.644847 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.977270 -0.123317 0.015484 2 8 0 1.460942 -0.259187 0.522857 3 8 0 3.702811 0.221225 1.408278 4 8 0 2.907914 1.272469 -0.822383 5 8 0 3.602165 -1.229775 -0.732108 6 6 0 0.402846 -0.501554 -0.431671 7 6 0 -0.924069 -0.442144 0.294634 8 6 0 -2.113027 -0.837600 -0.621542 9 8 0 -1.194624 0.891248 0.766423 10 6 0 -3.224344 0.107763 -0.127853 11 8 0 -2.453935 -2.199613 -0.569877 12 6 0 -2.418486 1.356971 0.232602 13 8 0 -3.779341 -0.521425 1.024136 14 8 0 -2.231755 2.077003 -0.968436 15 1 0 3.147968 0.778446 1.979502 16 1 0 3.561793 1.246079 -1.540772 17 1 0 0.540995 -1.494042 -0.874860 18 1 0 0.437003 0.263233 -1.214813 19 1 0 -0.892673 -1.110724 1.163212 20 1 0 -1.881709 -0.599673 -1.664488 21 1 0 -3.984676 0.310576 -0.889277 22 1 0 -2.993410 -2.303763 0.234789 23 1 0 -2.884016 1.981905 1.006425 24 1 0 -4.612013 -0.083739 1.253508 25 1 0 -1.549262 2.745277 -0.793643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558767 0.2854737 0.2635162 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1158.1543023334 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33452945 A.U. after 11 cycles Convg = 0.3928D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000757909 RMS 0.000104761 Step number 23 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.92D+00 RLast= 8.31D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00222 0.00292 0.00512 0.00794 Eigenvalues --- 0.01233 0.01349 0.02953 0.03099 0.03626 Eigenvalues --- 0.04485 0.04891 0.05172 0.05322 0.05450 Eigenvalues --- 0.05491 0.05691 0.05880 0.06050 0.06576 Eigenvalues --- 0.06691 0.07699 0.07764 0.08989 0.10455 Eigenvalues --- 0.11600 0.13573 0.13724 0.14103 0.14279 Eigenvalues --- 0.14446 0.15711 0.16042 0.16101 0.16623 Eigenvalues --- 0.16740 0.17861 0.18778 0.19307 0.20809 Eigenvalues --- 0.21440 0.22019 0.22178 0.22693 0.25906 Eigenvalues --- 0.28010 0.28138 0.30539 0.33956 0.34080 Eigenvalues --- 0.34255 0.34348 0.34401 0.34592 0.37901 Eigenvalues --- 0.39313 0.40528 0.41216 0.43166 0.44786 Eigenvalues --- 0.51433 0.51465 0.52386 0.58258 0.74725 Eigenvalues --- 0.76521 0.79925 0.98462 1.019131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.490 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.98337 -1.12859 -0.51405 0.93075 -0.00458 DIIS coeff's: -0.28288 -0.07156 0.13985 -0.05231 Cosine: 0.855 > 0.500 Length: 1.692 GDIIS step was calculated using 9 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00895613 RMS(Int)= 0.00004126 Iteration 2 RMS(Cart)= 0.00005713 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03249 0.00069 0.00135 0.00037 0.00171 3.03420 R2 3.03829 0.00019 0.00047 0.00017 0.00064 3.03893 R3 3.07918 -0.00076 -0.00154 -0.00026 -0.00180 3.07738 R4 2.78607 -0.00014 -0.00038 0.00003 -0.00035 2.78572 R5 2.73157 -0.00020 -0.00147 0.00017 -0.00129 2.73028 R6 1.83668 -0.00013 -0.00041 0.00012 -0.00028 1.83639 R7 1.83638 -0.00011 -0.00041 0.00010 -0.00031 1.83607 R8 2.86077 0.00004 0.00003 0.00011 0.00014 2.86091 R9 2.07055 0.00002 0.00014 -0.00001 0.00013 2.07068 R10 2.06956 -0.00000 0.00003 -0.00001 0.00002 2.06957 R11 2.93327 -0.00005 -0.00062 0.00006 -0.00055 2.93272 R12 2.72128 0.00012 0.00019 0.00025 0.00044 2.72173 R13 2.07217 -0.00001 0.00010 -0.00004 0.00006 2.07223 R14 2.91071 0.00002 0.00024 -0.00021 0.00003 2.91074 R15 2.65503 0.00004 0.00064 -0.00033 0.00031 2.65534 R16 2.06824 -0.00000 -0.00019 0.00014 -0.00006 2.06818 R17 2.67228 -0.00027 -0.00109 -0.00009 -0.00117 2.67111 R18 2.89064 0.00006 0.00020 -0.00002 0.00018 2.89082 R19 2.69309 -0.00003 -0.00009 0.00009 0.00000 2.69310 R20 2.06923 -0.00001 -0.00010 0.00004 -0.00006 2.06917 R21 1.84126 -0.00002 0.00007 -0.00011 -0.00004 1.84122 R22 2.66967 0.00026 0.00111 0.00015 0.00126 2.67094 R23 2.07531 0.00001 -0.00002 0.00003 0.00001 2.07532 R24 1.82974 -0.00000 0.00001 -0.00001 -0.00000 1.82974 R25 1.83502 0.00002 0.00007 0.00001 0.00008 1.83510 A1 1.74229 -0.00002 0.00000 -0.00023 -0.00022 1.74207 A2 1.76694 -0.00003 -0.00117 -0.00005 -0.00121 1.76573 A3 2.09126 0.00002 0.00071 -0.00013 0.00058 2.09184 A4 1.85572 0.00001 0.00067 0.00001 0.00068 1.85641 A5 1.99196 -0.00002 -0.00098 0.00010 -0.00089 1.99107 A6 1.98250 0.00004 0.00072 0.00024 0.00096 1.98346 A7 2.09104 -0.00016 -0.00047 -0.00004 -0.00050 2.09053 A8 1.95452 -0.00001 -0.00052 0.00013 -0.00039 1.95413 A9 1.90522 0.00005 0.00091 0.00022 0.00113 1.90636 A10 1.89464 0.00003 0.00031 0.00002 0.00033 1.89497 A11 1.90359 -0.00000 0.00076 -0.00042 0.00034 1.90393 A12 1.90953 0.00001 0.00101 0.00001 0.00102 1.91055 A13 1.91784 -0.00001 -0.00138 0.00067 -0.00072 1.91713 A14 1.92092 -0.00004 -0.00017 -0.00036 -0.00053 1.92039 A15 1.91706 0.00001 -0.00049 0.00007 -0.00042 1.91664 A16 1.95866 -0.00000 0.00061 -0.00047 0.00013 1.95879 A17 1.93714 -0.00000 0.00011 -0.00034 -0.00023 1.93690 A18 1.90816 0.00001 -0.00021 0.00048 0.00028 1.90844 A19 1.86018 -0.00002 -0.00020 0.00008 -0.00010 1.86008 A20 1.91147 0.00002 -0.00043 0.00056 0.00013 1.91160 A21 1.88644 -0.00001 0.00010 -0.00031 -0.00022 1.88622 A22 1.77941 -0.00002 0.00008 0.00001 0.00010 1.77951 A23 1.99449 0.00002 -0.00049 0.00028 -0.00023 1.99426 A24 1.92322 -0.00001 0.00052 -0.00027 0.00025 1.92348 A25 1.99121 -0.00000 0.00002 -0.00008 -0.00006 1.99115 A26 1.90128 0.00002 0.00028 0.00010 0.00036 1.90164 A27 1.87242 -0.00002 -0.00031 -0.00005 -0.00036 1.87206 A28 1.92184 0.00002 0.00019 -0.00018 0.00005 1.92189 A29 1.76874 -0.00002 -0.00031 0.00009 -0.00022 1.76853 A30 1.84325 0.00002 -0.00021 0.00024 0.00004 1.84329 A31 1.97338 -0.00000 0.00026 -0.00015 0.00010 1.97348 A32 1.95545 -0.00001 0.00006 0.00000 0.00007 1.95552 A33 1.95888 0.00001 -0.00003 -0.00016 -0.00020 1.95868 A34 1.95353 0.00000 0.00018 0.00000 0.00018 1.95371 A35 1.84246 -0.00002 0.00005 -0.00028 -0.00023 1.84223 A36 1.85037 0.00004 0.00063 0.00001 0.00066 1.85102 A37 1.95454 -0.00004 -0.00035 -0.00008 -0.00044 1.95410 A38 1.86323 0.00002 0.00091 -0.00015 0.00075 1.86398 A39 1.86036 0.00003 -0.00060 0.00054 -0.00007 1.86028 A40 1.99044 -0.00004 0.00009 -0.00027 -0.00019 1.99026 A41 1.94447 -0.00001 -0.00063 -0.00005 -0.00067 1.94380 A42 1.90373 0.00001 -0.00003 0.00005 0.00001 1.90375 A43 1.86568 -0.00007 -0.00062 -0.00033 -0.00095 1.86473 D1 3.08238 -0.00001 -0.00286 -0.00046 -0.00332 3.07906 D2 1.18029 -0.00001 -0.00327 -0.00040 -0.00367 1.17662 D3 -1.01434 -0.00005 -0.00370 -0.00060 -0.00430 -1.01864 D4 -0.62568 -0.00006 -0.00365 -0.00128 -0.00494 -0.63061 D5 1.20486 -0.00009 -0.00474 -0.00141 -0.00614 1.19872 D6 -2.87880 -0.00005 -0.00396 -0.00102 -0.00498 -2.88378 D7 -2.61998 -0.00004 -0.01298 -0.00099 -0.01396 -2.63394 D8 1.85056 -0.00001 -0.01276 -0.00073 -0.01349 1.83708 D9 -0.35469 -0.00002 -0.01249 -0.00103 -0.01352 -0.36821 D10 -3.04081 0.00004 0.01318 0.00262 0.01580 -3.02500 D11 1.15303 0.00003 0.01423 0.00205 0.01628 1.16931 D12 -0.94424 0.00001 0.01376 0.00221 0.01597 -0.92828 D13 -3.03718 -0.00002 0.00064 -0.00181 -0.00116 -3.03834 D14 1.16665 0.00000 0.00041 -0.00136 -0.00096 1.16569 D15 -0.91272 0.00001 0.00035 -0.00108 -0.00072 -0.91344 D16 -0.95676 -0.00001 0.00093 -0.00191 -0.00097 -0.95773 D17 -3.03611 0.00001 0.00070 -0.00147 -0.00077 -3.03689 D18 1.16770 0.00002 0.00065 -0.00118 -0.00053 1.16717 D19 1.15654 -0.00003 -0.00068 -0.00162 -0.00229 1.15425 D20 -0.92281 -0.00001 -0.00091 -0.00118 -0.00209 -0.92490 D21 -3.00218 -0.00000 -0.00096 -0.00089 -0.00185 -3.00403 D22 -2.51188 0.00001 -0.00210 0.00124 -0.00086 -2.51274 D23 1.61440 0.00002 -0.00191 0.00118 -0.00073 1.61367 D24 -0.49519 0.00003 -0.00154 0.00125 -0.00029 -0.49547 D25 -0.38792 -0.00000 -0.00173 0.00059 -0.00114 -0.38906 D26 -2.54483 0.00000 -0.00154 0.00053 -0.00100 -2.54584 D27 1.62877 0.00001 -0.00117 0.00060 -0.00056 1.62820 D28 1.64874 -0.00001 -0.00195 0.00055 -0.00139 1.64735 D29 -0.50817 -0.00001 -0.00175 0.00049 -0.00126 -0.50943 D30 -2.61776 0.00000 -0.00138 0.00056 -0.00082 -2.61857 D31 2.13286 -0.00001 0.00332 -0.00147 0.00186 2.13472 D32 -0.00469 0.00000 0.00264 -0.00075 0.00190 -0.00278 D33 -2.05795 -0.00001 0.00319 -0.00128 0.00192 -2.05603 D34 0.60050 -0.00002 0.00010 -0.00023 -0.00012 0.60038 D35 -1.44088 -0.00001 0.00023 -0.00036 -0.00013 -1.44101 D36 2.70056 -0.00003 -0.00001 -0.00044 -0.00044 2.70011 D37 2.75962 -0.00001 -0.00045 0.00007 -0.00037 2.75925 D38 0.71824 0.00001 -0.00032 -0.00006 -0.00037 0.71787 D39 -1.42351 -0.00001 -0.00056 -0.00013 -0.00069 -1.42420 D40 -1.43218 -0.00002 -0.00064 0.00002 -0.00061 -1.43279 D41 2.80962 -0.00000 -0.00051 -0.00011 -0.00061 2.80901 D42 0.66787 -0.00002 -0.00075 -0.00018 -0.00093 0.66695 D43 1.40326 -0.00002 -0.00007 -0.00131 -0.00138 1.40188 D44 -0.63485 -0.00001 0.00018 -0.00147 -0.00130 -0.63616 D45 -2.74240 -0.00002 0.00004 -0.00151 -0.00147 -2.74386 D46 0.40571 -0.00000 -0.00243 0.00058 -0.00186 0.40385 D47 -1.61654 -0.00004 -0.00190 -0.00003 -0.00194 -1.61848 D48 2.53408 -0.00002 -0.00152 0.00018 -0.00134 2.53274 D49 -0.63296 -0.00000 0.00138 -0.00025 0.00112 -0.63184 D50 1.45219 -0.00001 0.00099 -0.00008 0.00091 1.45310 D51 -2.67783 -0.00003 -0.00018 0.00008 -0.00011 -2.67794 D52 1.32470 0.00001 0.00101 0.00007 0.00108 1.32578 D53 -2.87334 0.00000 0.00062 0.00025 0.00087 -2.87247 D54 -0.72017 -0.00002 -0.00055 0.00040 -0.00016 -0.72033 D55 -2.74324 0.00001 0.00128 -0.00005 0.00122 -2.74202 D56 -0.65810 0.00000 0.00089 0.00012 0.00101 -0.65708 D57 1.49507 -0.00002 -0.00029 0.00028 -0.00001 1.49506 D58 -2.90985 -0.00000 -0.00050 0.00053 0.00004 -2.90981 D59 1.46264 0.00001 -0.00005 0.00030 0.00024 1.46288 D60 -0.75548 0.00001 -0.00020 0.00051 0.00030 -0.75518 D61 -0.89008 0.00006 0.00573 0.00276 0.00850 -0.88157 D62 -2.90626 0.00002 0.00551 0.00248 0.00799 -2.89827 D63 1.19540 0.00006 0.00622 0.00249 0.00870 1.20410 Item Value Threshold Converged? Maximum Force 0.000758 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.044681 0.010000 NO RMS Displacement 0.008970 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605631 0.000000 3 O 1.608130 2.458514 0.000000 4 O 1.628477 2.498584 2.591076 0.000000 5 O 1.474139 2.666007 2.587209 2.598185 0.000000 6 C 2.640036 1.444803 3.846536 3.090063 3.297049 7 C 3.923900 2.402679 4.804603 4.332413 4.713422 8 C 5.179275 3.796510 6.249911 5.438231 5.736523 9 O 4.351503 2.903654 4.978580 4.393699 5.452450 10 C 6.204132 4.744066 7.093315 6.261988 6.985926 11 O 5.848511 4.503503 6.908486 6.386879 6.149756 12 C 5.591175 4.211894 6.328684 5.406282 6.620083 13 O 6.842567 5.270669 7.528100 7.149170 7.629102 14 O 5.729322 4.617452 6.648249 5.178625 6.701834 15 H 2.167812 2.460333 0.971778 2.852471 3.404397 16 H 2.153607 3.309650 3.120044 0.971606 2.608313 17 H 2.940996 2.079312 4.264823 3.647283 3.087738 18 H 2.842772 2.083618 4.185998 2.689042 3.524577 19 H 4.160174 2.584167 4.794340 4.898311 4.892888 20 H 5.161414 4.008696 6.425340 5.200006 5.601022 21 H 7.029299 5.653879 8.020003 6.940200 7.744934 22 H 6.363970 4.908218 7.254665 6.972463 6.766782 23 H 6.297325 4.912229 6.821816 6.088617 7.439765 24 H 7.687936 6.119220 8.320127 7.899326 8.535268 25 H 5.399584 4.445775 6.212293 4.658654 6.487104 6 7 8 9 10 6 C 0.000000 7 C 1.513927 0.000000 8 C 2.545237 1.551926 0.000000 9 O 2.434649 1.440276 2.399609 0.000000 10 C 3.690862 2.402415 1.540295 2.352482 0.000000 11 O 3.325680 2.484968 1.405143 3.595361 2.472526 12 C 3.443609 2.339376 2.374535 1.413488 1.529756 13 O 4.428538 2.948116 2.363268 2.957909 1.425126 14 O 3.727299 3.107630 2.938406 2.343065 2.360568 15 H 3.871441 4.571074 6.085424 4.503988 6.740754 16 H 3.780417 5.128405 6.112432 5.280332 7.013155 17 H 1.095758 2.149157 2.745547 3.375649 4.159574 18 H 1.095170 2.151085 2.838628 2.642681 3.822140 19 H 2.143445 1.096579 2.179128 2.063196 2.929826 20 H 2.598066 2.186237 1.094434 2.933022 2.159976 21 H 4.485702 3.366600 2.212087 3.295567 1.094958 22 H 3.900754 2.783016 1.912559 3.704816 2.449846 23 H 4.363930 3.197363 3.345648 2.025156 2.216898 24 H 5.307176 3.827455 3.213923 3.588049 1.967357 25 H 3.800796 3.421210 3.627542 2.444591 3.193954 11 12 13 14 15 11 O 0.000000 12 C 3.646145 0.000000 13 O 2.667091 2.451026 0.000000 14 O 4.301858 1.413400 3.622310 0.000000 15 H 6.837976 5.855351 7.109512 6.263039 0.000000 16 H 7.006003 6.218368 7.965485 5.857464 3.566663 17 H 3.090816 4.256338 4.817777 4.524526 4.487240 18 H 3.850008 3.383956 4.837753 3.238332 4.220614 19 H 2.574248 3.045738 2.948675 4.062190 4.535093 20 H 2.021097 2.778114 3.291873 2.789138 6.360099 21 H 2.957833 2.192297 2.096657 2.489620 7.697117 22 H 0.974332 3.705362 2.101809 4.607250 7.088690 23 H 4.489310 1.098211 2.658731 2.082084 6.218803 24 H 3.529655 2.816187 0.968257 3.908194 7.837264 25 H 5.028746 1.932876 4.353055 0.971091 5.784253 16 17 18 19 20 16 H 0.000000 17 H 4.149737 0.000000 18 H 3.289583 1.792675 0.000000 19 H 5.719619 2.520675 3.051417 0.000000 20 H 5.747873 2.701247 2.512844 3.039085 0.000000 21 H 7.619591 4.872539 4.433160 3.973442 2.419271 22 H 7.665819 3.789638 4.520778 2.586616 2.783321 23 H 6.945401 5.230172 4.350743 3.680300 3.847837 24 H 8.727538 5.750322 5.630784 3.858696 4.029446 25 H 5.342635 4.722918 3.202289 4.369266 3.468852 21 22 23 24 25 21 H 0.000000 22 H 3.014579 0.000000 23 H 2.756313 4.355626 0.000000 24 H 2.267358 2.930507 2.704610 0.000000 25 H 3.444951 5.348679 2.370015 4.646258 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.975789 -0.122792 0.013950 2 8 0 1.460861 -0.273183 0.524269 3 8 0 3.701974 0.217919 1.407742 4 8 0 2.892226 1.276982 -0.814052 5 8 0 3.608006 -1.219602 -0.741294 6 6 0 0.402710 -0.512766 -0.429864 7 6 0 -0.924584 -0.446691 0.295326 8 6 0 -2.114499 -0.837227 -0.621222 9 8 0 -1.189247 0.888662 0.765623 10 6 0 -3.222240 0.112726 -0.128264 11 8 0 -2.460985 -2.197989 -0.569251 12 6 0 -2.411147 1.358545 0.232594 13 8 0 -3.780587 -0.514097 1.023398 14 8 0 -2.221642 2.078583 -0.968794 15 1 0 3.145872 0.770829 1.981670 16 1 0 3.552419 1.266988 -1.526838 17 1 0 0.536397 -1.506807 -0.871107 18 1 0 0.439599 0.249920 -1.214941 19 1 0 -0.897122 -1.114365 1.164775 20 1 0 -1.881714 -0.600999 -1.664195 21 1 0 -3.981110 0.318952 -0.890183 22 1 0 -3.000156 -2.299701 0.235903 23 1 0 -2.874623 1.985458 1.006052 24 1 0 -4.611611 -0.072989 1.252190 25 1 0 -1.531076 2.738866 -0.795122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563174 0.2858225 0.2638047 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1158.3994920310 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1140.33453493 A.U. after 10 cycles Convg = 0.3430D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000226141 RMS 0.000031983 Step number 24 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.87D+00 RLast= 4.19D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00164 0.00203 0.00293 0.00511 0.00754 Eigenvalues --- 0.01018 0.01346 0.02967 0.03127 0.03629 Eigenvalues --- 0.04437 0.04832 0.04974 0.05177 0.05380 Eigenvalues --- 0.05539 0.05706 0.05876 0.06080 0.06570 Eigenvalues --- 0.06689 0.07699 0.07768 0.09083 0.10519 Eigenvalues --- 0.11511 0.13535 0.13805 0.14088 0.14123 Eigenvalues --- 0.14414 0.15577 0.15818 0.16092 0.16613 Eigenvalues --- 0.16711 0.17835 0.18758 0.19298 0.20712 Eigenvalues --- 0.21443 0.21954 0.22222 0.22332 0.25902 Eigenvalues --- 0.28022 0.28441 0.30656 0.33670 0.34037 Eigenvalues --- 0.34226 0.34369 0.34396 0.34583 0.35441 Eigenvalues --- 0.38085 0.40153 0.41264 0.41850 0.43900 Eigenvalues --- 0.51443 0.51465 0.52275 0.56682 0.68799 Eigenvalues --- 0.76049 0.77648 0.97610 1.014871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.174 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.43420 -0.43753 -0.37381 0.57221 -0.05825 DIIS coeff's: -0.21835 0.02164 0.06696 -0.00616 -0.00092 Cosine: 0.719 > 0.500 Length: 1.791 GDIIS step was calculated using 10 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00322576 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03420 0.00016 0.00073 -0.00001 0.00072 3.03493 R2 3.03893 0.00003 0.00023 -0.00004 0.00019 3.03911 R3 3.07738 -0.00023 -0.00062 -0.00016 -0.00078 3.07660 R4 2.78572 0.00001 -0.00010 0.00004 -0.00005 2.78566 R5 2.73028 0.00011 -0.00017 0.00014 -0.00003 2.73025 R6 1.83639 0.00003 -0.00002 0.00004 0.00002 1.83642 R7 1.83607 0.00005 0.00004 0.00002 0.00006 1.83613 R8 2.86091 0.00002 0.00009 0.00004 0.00014 2.86105 R9 2.07068 -0.00001 0.00004 -0.00002 0.00002 2.07070 R10 2.06957 -0.00000 -0.00006 0.00006 -0.00000 2.06957 R11 2.93272 0.00005 0.00008 0.00016 0.00024 2.93295 R12 2.72173 0.00007 0.00033 0.00008 0.00041 2.72214 R13 2.07223 -0.00003 -0.00002 -0.00010 -0.00013 2.07211 R14 2.91074 0.00003 0.00005 0.00010 0.00015 2.91088 R15 2.65534 -0.00001 -0.00001 -0.00000 -0.00001 2.65532 R16 2.06818 0.00000 0.00003 -0.00001 0.00002 2.06820 R17 2.67111 -0.00004 -0.00063 0.00013 -0.00050 2.67061 R18 2.89082 0.00001 0.00005 -0.00003 0.00002 2.89084 R19 2.69310 -0.00004 -0.00008 -0.00005 -0.00013 2.69297 R20 2.06917 0.00001 -0.00003 0.00005 0.00001 2.06918 R21 1.84122 -0.00000 0.00002 -0.00002 -0.00000 1.84122 R22 2.67094 0.00000 0.00039 -0.00007 0.00032 2.67126 R23 2.07532 0.00002 0.00007 -0.00000 0.00006 2.07538 R24 1.82974 -0.00000 -0.00002 0.00001 -0.00001 1.82973 R25 1.83510 -0.00000 0.00001 0.00001 0.00002 1.83511 A1 1.74207 0.00001 -0.00019 0.00016 -0.00003 1.74204 A2 1.76573 0.00001 -0.00015 -0.00007 -0.00022 1.76551 A3 2.09184 -0.00002 -0.00000 -0.00003 -0.00003 2.09182 A4 1.85641 -0.00002 0.00015 -0.00009 0.00006 1.85647 A5 1.99107 0.00000 -0.00006 -0.00007 -0.00013 1.99094 A6 1.98346 0.00001 0.00022 0.00010 0.00032 1.98378 A7 2.09053 0.00001 -0.00017 0.00009 -0.00008 2.09045 A8 1.95413 0.00001 -0.00015 0.00004 -0.00011 1.95401 A9 1.90636 0.00002 0.00041 0.00008 0.00048 1.90684 A10 1.89497 -0.00002 -0.00008 -0.00000 -0.00008 1.89489 A11 1.90393 -0.00001 0.00005 -0.00002 0.00004 1.90396 A12 1.91055 0.00002 0.00028 -0.00004 0.00024 1.91079 A13 1.91713 0.00003 0.00006 0.00020 0.00026 1.91739 A14 1.92039 -0.00002 -0.00023 -0.00017 -0.00040 1.91999 A15 1.91664 -0.00000 -0.00008 0.00003 -0.00006 1.91658 A16 1.95879 0.00001 -0.00003 0.00003 -0.00000 1.95879 A17 1.93690 0.00000 -0.00035 0.00001 -0.00034 1.93657 A18 1.90844 -0.00000 0.00015 0.00002 0.00017 1.90861 A19 1.86008 -0.00002 0.00007 -0.00015 -0.00006 1.86002 A20 1.91160 0.00001 0.00023 0.00020 0.00044 1.91203 A21 1.88622 -0.00000 -0.00008 -0.00012 -0.00021 1.88601 A22 1.77951 -0.00001 0.00022 0.00006 0.00030 1.77981 A23 1.99426 0.00002 0.00016 0.00001 0.00017 1.99442 A24 1.92348 -0.00001 -0.00011 -0.00013 -0.00024 1.92324 A25 1.99115 -0.00000 -0.00016 0.00001 -0.00015 1.99100 A26 1.90164 -0.00000 -0.00000 -0.00001 -0.00002 1.90162 A27 1.87206 -0.00000 -0.00010 0.00004 -0.00006 1.87200 A28 1.92189 0.00002 -0.00011 0.00017 0.00008 1.92197 A29 1.76853 0.00002 0.00007 0.00007 0.00014 1.76867 A30 1.84329 0.00001 0.00010 -0.00003 0.00007 1.84336 A31 1.97348 -0.00001 -0.00008 0.00006 -0.00002 1.97346 A32 1.95552 -0.00002 -0.00005 -0.00018 -0.00023 1.95529 A33 1.95868 -0.00001 -0.00011 0.00006 -0.00005 1.95862 A34 1.95371 0.00001 0.00007 0.00003 0.00010 1.95381 A35 1.84223 0.00002 -0.00003 0.00019 0.00016 1.84239 A36 1.85102 0.00000 0.00017 -0.00011 0.00007 1.85109 A37 1.95410 -0.00001 -0.00009 0.00002 -0.00006 1.95403 A38 1.86398 0.00002 0.00047 -0.00005 0.00042 1.86440 A39 1.86028 0.00001 -0.00008 0.00021 0.00013 1.86042 A40 1.99026 -0.00003 -0.00032 -0.00013 -0.00045 1.98981 A41 1.94380 0.00000 -0.00015 0.00004 -0.00011 1.94369 A42 1.90375 0.00000 0.00017 -0.00011 0.00006 1.90381 A43 1.86473 -0.00004 -0.00037 -0.00010 -0.00047 1.86426 D1 3.07906 -0.00002 -0.00106 -0.00034 -0.00140 3.07766 D2 1.17662 -0.00001 -0.00113 -0.00027 -0.00140 1.17522 D3 -1.01864 -0.00002 -0.00130 -0.00032 -0.00162 -1.02026 D4 -0.63061 -0.00007 -0.00127 -0.00124 -0.00250 -0.63312 D5 1.19872 -0.00006 -0.00145 -0.00128 -0.00274 1.19598 D6 -2.88378 -0.00005 -0.00109 -0.00128 -0.00237 -2.88615 D7 -2.63394 0.00003 -0.00187 -0.00011 -0.00198 -2.63592 D8 1.83708 0.00002 -0.00166 -0.00023 -0.00189 1.83519 D9 -0.36821 0.00002 -0.00185 -0.00013 -0.00198 -0.37019 D10 -3.02500 0.00003 0.00183 0.00126 0.00309 -3.02191 D11 1.16931 0.00000 0.00177 0.00103 0.00280 1.17211 D12 -0.92828 -0.00000 0.00167 0.00103 0.00270 -0.92558 D13 -3.03834 -0.00001 -0.00065 0.00050 -0.00014 -3.03848 D14 1.16569 0.00000 -0.00048 0.00066 0.00017 1.16587 D15 -0.91344 0.00001 -0.00026 0.00079 0.00053 -0.91291 D16 -0.95773 -0.00001 -0.00059 0.00060 0.00001 -0.95772 D17 -3.03689 0.00000 -0.00043 0.00076 0.00032 -3.03656 D18 1.16717 0.00001 -0.00021 0.00089 0.00068 1.16785 D19 1.15425 -0.00001 -0.00080 0.00065 -0.00015 1.15410 D20 -0.92490 0.00001 -0.00064 0.00081 0.00017 -0.92473 D21 -3.00403 0.00001 -0.00042 0.00095 0.00053 -3.00351 D22 -2.51274 0.00002 0.00228 0.00022 0.00249 -2.51025 D23 1.61367 0.00002 0.00223 0.00015 0.00238 1.61606 D24 -0.49547 0.00001 0.00233 0.00019 0.00252 -0.49295 D25 -0.38906 0.00002 0.00188 0.00015 0.00203 -0.38703 D26 -2.54584 0.00001 0.00184 0.00009 0.00192 -2.54391 D27 1.62820 0.00001 0.00194 0.00012 0.00206 1.63026 D28 1.64735 0.00001 0.00194 0.00003 0.00197 1.64932 D29 -0.50943 0.00000 0.00190 -0.00004 0.00186 -0.50757 D30 -2.61857 -0.00000 0.00200 -0.00000 0.00200 -2.61657 D31 2.13472 -0.00001 -0.00215 -0.00020 -0.00235 2.13238 D32 -0.00278 -0.00001 -0.00196 -0.00015 -0.00210 -0.00488 D33 -2.05603 -0.00001 -0.00223 -0.00025 -0.00247 -2.05850 D34 0.60038 -0.00001 -0.00120 -0.00004 -0.00125 0.59913 D35 -1.44101 -0.00000 -0.00122 0.00014 -0.00108 -1.44209 D36 2.70011 -0.00001 -0.00133 0.00009 -0.00123 2.69888 D37 2.75925 0.00001 -0.00095 0.00002 -0.00092 2.75832 D38 0.71787 0.00002 -0.00096 0.00021 -0.00076 0.71711 D39 -1.42420 0.00001 -0.00107 0.00016 -0.00091 -1.42511 D40 -1.43279 0.00000 -0.00118 0.00007 -0.00111 -1.43390 D41 2.80901 0.00001 -0.00120 0.00025 -0.00094 2.80807 D42 0.66695 0.00000 -0.00130 0.00021 -0.00110 0.66585 D43 1.40188 0.00001 -0.00020 0.00100 0.00080 1.40269 D44 -0.63616 -0.00000 -0.00049 0.00090 0.00040 -0.63575 D45 -2.74386 0.00000 -0.00031 0.00087 0.00056 -2.74330 D46 0.40385 0.00000 0.00123 0.00008 0.00131 0.40516 D47 -1.61848 -0.00001 0.00127 -0.00012 0.00115 -1.61734 D48 2.53274 -0.00002 0.00120 -0.00015 0.00105 2.53378 D49 -0.63184 0.00000 0.00000 0.00003 0.00003 -0.63180 D50 1.45310 -0.00000 -0.00005 0.00011 0.00006 1.45316 D51 -2.67794 -0.00001 -0.00051 0.00023 -0.00028 -2.67822 D52 1.32578 0.00001 0.00014 -0.00003 0.00010 1.32588 D53 -2.87247 0.00001 0.00008 0.00004 0.00013 -2.87235 D54 -0.72033 0.00000 -0.00037 0.00016 -0.00021 -0.72054 D55 -2.74202 0.00001 0.00010 -0.00010 0.00000 -2.74202 D56 -0.65708 -0.00000 0.00005 -0.00002 0.00003 -0.65706 D57 1.49506 -0.00001 -0.00040 0.00010 -0.00031 1.49475 D58 -2.90981 0.00001 0.00049 0.00028 0.00077 -2.90904 D59 1.46288 -0.00001 0.00037 0.00030 0.00067 1.46355 D60 -0.75518 0.00001 0.00050 0.00035 0.00085 -0.75433 D61 -0.88157 0.00002 0.00244 0.00114 0.00359 -0.87798 D62 -2.89827 0.00001 0.00233 0.00114 0.00346 -2.89480 D63 1.20410 0.00004 0.00288 0.00113 0.00400 1.20810 Item Value Threshold Converged? Maximum Force 0.000226 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.013496 0.010000 NO RMS Displacement 0.003226 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606014 0.000000 3 O 1.608230 2.458852 0.000000 4 O 1.628066 2.498333 2.590885 0.000000 5 O 1.474110 2.666298 2.587158 2.598079 0.000000 6 C 2.640298 1.444787 3.846766 3.088977 3.297935 7 C 3.924059 2.402661 4.804656 4.330084 4.714868 8 C 5.179680 3.796626 6.250216 5.435969 5.738495 9 O 4.350143 2.903510 4.977167 4.389235 5.452180 10 C 6.203194 4.743968 7.092666 6.256971 6.986604 11 O 5.851456 4.504732 6.910845 6.387214 6.155266 12 C 5.588147 4.210779 6.325986 5.399163 6.618187 13 O 6.844035 5.272256 7.529798 7.145919 7.632861 14 O 5.723272 4.614457 6.642792 5.168578 6.696284 15 H 2.167835 2.461334 0.971791 2.851021 3.404537 16 H 2.153591 3.310146 3.119329 0.971638 2.609076 17 H 2.942484 2.079331 4.266078 3.647688 3.090269 18 H 2.842061 2.083774 4.185522 2.687207 3.524049 19 H 4.161078 2.584040 4.794969 4.896563 4.895540 20 H 5.160627 4.008082 6.424712 5.197526 5.600964 21 H 7.027221 5.653073 8.018387 6.933863 7.744304 22 H 6.367687 4.910224 7.257915 6.972669 6.773491 23 H 6.294890 4.912031 6.819789 6.081488 7.438481 24 H 7.689014 6.120843 8.321696 7.895228 8.538540 25 H 5.389033 4.439145 6.202626 4.644269 6.476644 6 7 8 9 10 6 C 0.000000 7 C 1.514001 0.000000 8 C 2.545402 1.552053 0.000000 9 O 2.434604 1.440492 2.399825 0.000000 10 C 3.690465 2.402863 1.540373 2.352345 0.000000 11 O 3.327249 2.485205 1.405137 3.595140 2.472467 12 C 3.442352 2.339405 2.374744 1.413224 1.529768 13 O 4.429636 2.949330 2.363341 2.957643 1.425058 14 O 3.724386 3.107056 2.938865 2.342935 2.360825 15 H 3.871942 4.571286 6.085725 4.502636 6.740121 16 H 3.780708 5.127383 6.111689 5.276523 7.009021 17 H 1.095767 2.149420 2.745926 3.375816 4.159697 18 H 1.095168 2.150859 2.838369 2.642076 3.820243 19 H 2.143585 1.096512 2.179510 2.063180 2.931549 20 H 2.597318 2.186179 1.094443 2.934052 2.160038 21 H 4.484564 3.366755 2.212146 3.295376 1.094965 22 H 3.902847 2.783747 1.912666 3.704325 2.449733 23 H 4.363364 3.197932 3.345761 2.025263 2.216626 24 H 5.308084 3.828767 3.213937 3.588105 1.967332 25 H 3.794496 3.418095 3.626158 2.442747 3.193619 11 12 13 14 15 11 O 0.000000 12 C 3.646065 0.000000 13 O 2.666716 2.450792 0.000000 14 O 4.302406 1.413568 3.622354 0.000000 15 H 6.839922 5.852782 7.110982 6.257966 0.000000 16 H 7.008563 6.211569 7.963340 5.847179 3.564486 17 H 3.093365 4.255485 4.819829 4.521792 4.488677 18 H 3.851361 3.381239 4.837132 3.233660 4.220271 19 H 2.574517 3.046558 2.951835 4.062217 4.535862 20 H 2.021058 2.778938 3.291781 2.790323 6.359741 21 H 2.958143 2.192274 2.096670 2.489810 7.695598 22 H 0.974331 3.705024 2.101358 4.607532 7.091375 23 H 4.488926 1.098246 2.658105 2.082179 6.216869 24 H 3.529113 2.816276 0.968252 3.908398 7.838682 25 H 5.027434 1.932710 4.352703 0.971100 5.775300 16 17 18 19 20 16 H 0.000000 17 H 4.152009 0.000000 18 H 3.288842 1.792645 0.000000 19 H 5.719332 2.521336 3.051272 0.000000 20 H 5.746740 2.699746 2.512252 3.038891 0.000000 21 H 7.613910 4.871821 4.430283 3.975003 2.419021 22 H 7.668161 3.793111 4.522061 2.588143 2.783297 23 H 6.938180 5.230017 4.348476 3.681914 3.848505 24 H 8.724228 5.752102 5.629703 3.862107 4.029219 25 H 5.327620 4.716736 3.194301 4.366629 3.468191 21 22 23 24 25 21 H 0.000000 22 H 3.014894 0.000000 23 H 2.755875 4.354883 0.000000 24 H 2.267193 2.929869 2.704310 0.000000 25 H 3.445148 5.347402 2.371245 4.646814 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.975447 -0.122991 0.013527 2 8 0 1.460738 -0.276995 0.524625 3 8 0 3.701852 0.216777 1.407548 4 8 0 2.888526 1.277649 -0.811852 5 8 0 3.609241 -1.217533 -0.743629 6 6 0 0.402305 -0.515200 -0.429518 7 6 0 -0.924852 -0.448721 0.296039 8 6 0 -2.115346 -0.837645 -0.620656 9 8 0 -1.188225 0.886885 0.767005 10 6 0 -3.221524 0.115175 -0.129481 11 8 0 -2.464956 -2.197560 -0.567607 12 6 0 -2.408097 1.359241 0.232219 13 8 0 -3.782873 -0.509755 1.021665 14 8 0 -2.215165 2.078780 -0.969119 15 1 0 3.145881 0.769601 1.981708 16 1 0 3.549338 1.271338 -1.524150 17 1 0 0.535407 -1.508903 -0.871722 18 1 0 0.439142 0.248134 -1.213965 19 1 0 -0.897646 -1.116517 1.165318 20 1 0 -1.881350 -0.603008 -1.663728 21 1 0 -3.978831 0.322999 -0.892530 22 1 0 -3.005337 -2.297326 0.236978 23 1 0 -2.871776 1.987271 1.004699 24 1 0 -4.613488 -0.067030 1.248789 25 1 0 -1.521055 2.735232 -0.794998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567691 0.2859014 0.2638728 236 basis functions, 460 primitive gaussians, 236 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1158.4612422617 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -1140.33453570 A.U. after 8 cycles Convg = 0.3721D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000083393 RMS 0.000015705 Step number 25 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 1.35D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00188 0.00295 0.00502 0.00649 Eigenvalues --- 0.00920 0.01347 0.02920 0.03105 0.03525 Eigenvalues --- 0.03782 0.04526 0.04923 0.05150 0.05395 Eigenvalues --- 0.05506 0.05750 0.05880 0.06085 0.06565 Eigenvalues --- 0.06688 0.07710 0.07772 0.09057 0.10506 Eigenvalues --- 0.11613 0.13484 0.13723 0.14063 0.14196 Eigenvalues --- 0.14390 0.15715 0.15787 0.16102 0.16671 Eigenvalues --- 0.16804 0.17849 0.18761 0.19338 0.20674 Eigenvalues --- 0.21399 0.22003 0.22202 0.22461 0.25830 Eigenvalues --- 0.28087 0.28357 0.30682 0.33983 0.34067 Eigenvalues --- 0.34229 0.34353 0.34405 0.34595 0.36812 Eigenvalues --- 0.38488 0.40486 0.41238 0.42070 0.44206 Eigenvalues --- 0.51453 0.51470 0.52377 0.60647 0.67819 Eigenvalues --- 0.76498 0.77960 0.97826 1.013891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.396 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56024 -0.46614 -0.32976 0.35821 -0.01866 DIIS coeff's: -0.19914 0.05526 0.05367 0.00102 -0.02512 DIIS coeff's: 0.01044 Cosine: 0.731 > 0.500 Length: 1.548 GDIIS step was calculated using 11 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00185851 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03493 -0.00008 0.00028 -0.00009 0.00020 3.03513 R2 3.03911 -0.00003 0.00006 -0.00002 0.00004 3.03916 R3 3.07660 0.00001 -0.00030 0.00000 -0.00030 3.07630 R4 2.78566 0.00003 0.00002 -0.00000 0.00002 2.78568 R5 2.73025 0.00008 0.00011 0.00009 0.00020 2.73045 R6 1.83642 0.00002 0.00007 -0.00002 0.00005 1.83647 R7 1.83613 0.00001 0.00007 -0.00003 0.00004 1.83617 R8 2.86105 -0.00001 0.00008 -0.00005 0.00002 2.86107 R9 2.07070 -0.00001 -0.00000 -0.00003 -0.00003 2.07067 R10 2.06957 -0.00000 0.00001 -0.00001 0.00000 2.06957 R11 2.93295 0.00001 0.00015 0.00000 0.00015 2.93310 R12 2.72214 0.00001 0.00019 -0.00001 0.00018 2.72232 R13 2.07211 -0.00001 -0.00007 -0.00000 -0.00008 2.07203 R14 2.91088 -0.00000 0.00001 -0.00002 -0.00001 2.91088 R15 2.65532 -0.00002 -0.00011 0.00003 -0.00007 2.65525 R16 2.06820 -0.00000 0.00004 -0.00002 0.00002 2.06822 R17 2.67061 0.00002 -0.00008 -0.00002 -0.00010 2.67051 R18 2.89084 -0.00001 -0.00003 -0.00001 -0.00004 2.89080 R19 2.69297 0.00001 -0.00002 0.00001 -0.00001 2.69296 R20 2.06918 0.00000 0.00003 -0.00001 0.00001 2.06920 R21 1.84122 -0.00000 -0.00003 0.00002 -0.00001 1.84121 R22 2.67126 -0.00003 0.00006 -0.00005 0.00001 2.67127 R23 2.07538 -0.00000 0.00002 -0.00000 0.00002 2.07541 R24 1.82973 0.00000 -0.00000 0.00000 -0.00000 1.82973 R25 1.83511 0.00000 0.00001 0.00001 0.00001 1.83512 A1 1.74204 0.00001 -0.00003 0.00006 0.00003 1.74207 A2 1.76551 0.00001 -0.00002 0.00006 0.00004 1.76554 A3 2.09182 -0.00001 -0.00010 0.00000 -0.00010 2.09172 A4 1.85647 -0.00001 -0.00004 -0.00001 -0.00005 1.85642 A5 1.99094 -0.00000 0.00003 -0.00009 -0.00006 1.99088 A6 1.98378 0.00000 0.00014 -0.00001 0.00014 1.98392 A7 2.09045 0.00001 0.00002 -0.00005 -0.00003 2.09042 A8 1.95401 0.00001 0.00002 0.00005 0.00007 1.95408 A9 1.90684 -0.00000 0.00020 -0.00001 0.00019 1.90703 A10 1.89489 -0.00001 -0.00003 -0.00012 -0.00015 1.89474 A11 1.90396 -0.00000 -0.00010 -0.00000 -0.00010 1.90387 A12 1.91079 0.00000 0.00002 0.00002 0.00004 1.91083 A13 1.91739 0.00002 0.00032 -0.00005 0.00027 1.91766 A14 1.91999 0.00000 -0.00022 0.00012 -0.00010 1.91989 A15 1.91658 -0.00000 0.00001 0.00003 0.00004 1.91662 A16 1.95879 -0.00001 -0.00009 0.00004 -0.00005 1.95873 A17 1.93657 0.00000 -0.00016 0.00001 -0.00015 1.93641 A18 1.90861 0.00000 0.00015 -0.00007 0.00008 1.90870 A19 1.86002 0.00000 -0.00002 0.00003 0.00000 1.86002 A20 1.91203 0.00000 0.00030 -0.00004 0.00026 1.91229 A21 1.88601 -0.00001 -0.00017 0.00003 -0.00013 1.88587 A22 1.77981 -0.00000 0.00011 -0.00003 0.00008 1.77989 A23 1.99442 0.00001 0.00013 0.00001 0.00014 1.99457 A24 1.92324 -0.00000 -0.00018 0.00001 -0.00017 1.92307 A25 1.99100 -0.00000 -0.00005 -0.00002 -0.00007 1.99093 A26 1.90162 0.00000 -0.00003 0.00000 -0.00003 1.90160 A27 1.87200 -0.00000 0.00001 0.00003 0.00003 1.87203 A28 1.92197 -0.00001 0.00003 -0.00003 -0.00002 1.92195 A29 1.76867 0.00001 0.00010 0.00001 0.00011 1.76878 A30 1.84336 0.00001 0.00008 0.00002 0.00010 1.84346 A31 1.97346 -0.00001 -0.00004 -0.00008 -0.00012 1.97333 A32 1.95529 -0.00001 -0.00011 -0.00001 -0.00011 1.95518 A33 1.95862 0.00000 -0.00004 0.00006 0.00003 1.95865 A34 1.95381 0.00000 0.00001 -0.00001 -0.00000 1.95381 A35 1.84239 -0.00002 0.00003 -0.00005 -0.00002 1.84237 A36 1.85109 0.00000 -0.00002 0.00001 -0.00002 1.85107 A37 1.95403 -0.00000 -0.00001 -0.00006 -0.00007 1.95396 A38 1.86440 -0.00000 0.00004 0.00003 0.00007 1.86447 A39 1.86042 0.00000 0.00021 -0.00003 0.00018 1.86060 A40 1.98981 -0.00000 -0.00021 0.00000 -0.00020 1.98960 A41 1.94369 0.00000 -0.00001 0.00004 0.00003 1.94372 A42 1.90381 0.00000 0.00001 0.00002 0.00002 1.90383 A43 1.86426 -0.00001 -0.00022 -0.00003 -0.00025 1.86401 D1 3.07766 -0.00001 -0.00043 -0.00024 -0.00067 3.07698 D2 1.17522 -0.00000 -0.00038 -0.00026 -0.00064 1.17458 D3 -1.02026 -0.00001 -0.00048 -0.00031 -0.00079 -1.02105 D4 -0.63312 -0.00006 -0.00118 -0.00139 -0.00256 -0.63568 D5 1.19598 -0.00005 -0.00122 -0.00130 -0.00252 1.19346 D6 -2.88615 -0.00005 -0.00105 -0.00138 -0.00243 -2.88858 D7 -2.63592 0.00003 -0.00004 0.00020 0.00016 -2.63576 D8 1.83519 0.00002 0.00001 0.00012 0.00013 1.83531 D9 -0.37019 0.00003 -0.00010 0.00025 0.00015 -0.37004 D10 -3.02191 0.00001 0.00101 0.00079 0.00180 -3.02011 D11 1.17211 0.00001 0.00070 0.00092 0.00162 1.17373 D12 -0.92558 0.00001 0.00073 0.00087 0.00161 -0.92397 D13 -3.03848 -0.00000 -0.00029 -0.00041 -0.00070 -3.03918 D14 1.16587 -0.00000 -0.00008 -0.00049 -0.00056 1.16530 D15 -0.91291 0.00000 0.00013 -0.00049 -0.00035 -0.91326 D16 -0.95772 -0.00001 -0.00024 -0.00051 -0.00075 -0.95847 D17 -3.03656 -0.00001 -0.00003 -0.00059 -0.00061 -3.03717 D18 1.16785 -0.00000 0.00018 -0.00059 -0.00041 1.16745 D19 1.15410 0.00000 -0.00016 -0.00044 -0.00060 1.15351 D20 -0.92473 0.00000 0.00005 -0.00051 -0.00046 -0.92519 D21 -3.00351 0.00001 0.00026 -0.00051 -0.00025 -3.00376 D22 -2.51025 0.00000 0.00112 -0.00003 0.00109 -2.50915 D23 1.61606 0.00000 0.00103 0.00002 0.00105 1.61710 D24 -0.49295 0.00000 0.00107 -0.00003 0.00103 -0.49192 D25 -0.38703 0.00000 0.00084 0.00003 0.00087 -0.38616 D26 -2.54391 0.00000 0.00076 0.00007 0.00083 -2.54309 D27 1.63026 0.00000 0.00079 0.00002 0.00081 1.63108 D28 1.64932 0.00000 0.00079 0.00006 0.00085 1.65016 D29 -0.50757 0.00000 0.00070 0.00010 0.00080 -0.50677 D30 -2.61657 0.00000 0.00074 0.00005 0.00079 -2.61579 D31 2.13238 -0.00001 -0.00114 0.00003 -0.00112 2.13126 D32 -0.00488 -0.00000 -0.00092 -0.00004 -0.00096 -0.00585 D33 -2.05850 -0.00001 -0.00116 -0.00003 -0.00119 -2.05969 D34 0.59913 -0.00000 -0.00044 -0.00001 -0.00046 0.59867 D35 -1.44209 0.00000 -0.00040 -0.00002 -0.00042 -1.44251 D36 2.69888 0.00000 -0.00045 0.00003 -0.00042 2.69847 D37 2.75832 0.00000 -0.00024 -0.00003 -0.00027 2.75805 D38 0.71711 0.00001 -0.00019 -0.00004 -0.00023 0.71687 D39 -1.42511 0.00001 -0.00024 0.00001 -0.00023 -1.42534 D40 -1.43390 0.00000 -0.00028 -0.00001 -0.00029 -1.43420 D41 2.80807 0.00000 -0.00024 -0.00002 -0.00026 2.80781 D42 0.66585 0.00000 -0.00028 0.00003 -0.00025 0.66560 D43 1.40269 0.00000 0.00024 0.00041 0.00064 1.40333 D44 -0.63575 0.00000 0.00003 0.00045 0.00048 -0.63527 D45 -2.74330 0.00000 0.00009 0.00044 0.00054 -2.74277 D46 0.40516 0.00000 0.00061 0.00004 0.00065 0.40581 D47 -1.61734 -0.00000 0.00038 0.00010 0.00048 -1.61686 D48 2.53378 0.00000 0.00038 0.00006 0.00044 2.53422 D49 -0.63180 -0.00000 -0.00007 -0.00003 -0.00010 -0.63191 D50 1.45316 -0.00001 0.00001 -0.00011 -0.00010 1.45305 D51 -2.67822 -0.00000 0.00001 -0.00007 -0.00006 -2.67828 D52 1.32588 0.00000 0.00003 0.00000 0.00003 1.32591 D53 -2.87235 0.00000 0.00011 -0.00008 0.00003 -2.87231 D54 -0.72054 0.00001 0.00011 -0.00004 0.00007 -0.72046 D55 -2.74202 0.00000 -0.00007 0.00003 -0.00004 -2.74205 D56 -0.65706 -0.00000 0.00001 -0.00005 -0.00004 -0.65710 D57 1.49475 0.00000 0.00001 -0.00001 0.00000 1.49475 D58 -2.90904 0.00001 0.00049 0.00032 0.00081 -2.90823 D59 1.46355 0.00000 0.00038 0.00030 0.00068 1.46423 D60 -0.75433 0.00000 0.00050 0.00023 0.00073 -0.75360 D61 -0.87798 0.00001 0.00186 0.00057 0.00243 -0.87556 D62 -2.89480 0.00001 0.00177 0.00060 0.00238 -2.89243 D63 1.20810 0.00000 0.00189 0.00059 0.00249 1.21059 Item Value Threshold Converged? Maximum Force 0.000083 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.007589 0.010000 YES RMS Displacement 0.001859 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.606 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6082 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6281 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4741 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4448 -DE/DX = 0.0001 ! ! R6 R(3,15) 0.9718 -DE/DX = 0.0 ! ! R7 R(4,16) 0.9716 -DE/DX = 0.0 ! ! R8 R(6,7) 1.514 -DE/DX = 0.0 ! ! R9 R(6,17) 1.0958 -DE/DX = 0.0 ! ! R10 R(6,18) 1.0952 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5521 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4405 -DE/DX = 0.0 ! ! R13 R(7,19) 1.0965 -DE/DX = 0.0 ! ! R14 R(8,10) 1.5404 -DE/DX = 0.0 ! ! R15 R(8,11) 1.4051 -DE/DX = 0.0 ! ! R16 R(8,20) 1.0944 -DE/DX = 0.0 ! ! R17 R(9,12) 1.4132 -DE/DX = 0.0 ! ! R18 R(10,12) 1.5298 -DE/DX = 0.0 ! ! R19 R(10,13) 1.4251 -DE/DX = 0.0 ! ! R20 R(10,21) 1.095 -DE/DX = 0.0 ! ! R21 R(11,22) 0.9743 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4136 -DE/DX = 0.0 ! ! R23 R(12,23) 1.0982 -DE/DX = 0.0 ! ! R24 R(13,24) 0.9683 -DE/DX = 0.0 ! ! R25 R(14,25) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.8115 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.156 -DE/DX = 0.0 ! ! A3 A(2,1,5) 119.8523 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.3677 -DE/DX = 0.0 ! ! A5 A(3,1,5) 114.0725 -DE/DX = 0.0 ! ! A6 A(4,1,5) 113.6623 -DE/DX = 0.0 ! ! A7 A(1,2,6) 119.7741 -DE/DX = 0.0 ! ! A8 A(1,3,15) 111.9567 -DE/DX = 0.0 ! ! A9 A(1,4,16) 109.254 -DE/DX = 0.0 ! ! A10 A(2,6,7) 108.5694 -DE/DX = 0.0 ! ! A11 A(2,6,17) 109.0891 -DE/DX = 0.0 ! ! A12 A(2,6,18) 109.4799 -DE/DX = 0.0 ! ! A13 A(7,6,17) 109.8583 -DE/DX = 0.0 ! ! A14 A(7,6,18) 110.0075 -DE/DX = 0.0 ! ! A15 A(17,6,18) 109.812 -DE/DX = 0.0 ! ! A16 A(6,7,8) 112.2302 -DE/DX = 0.0 ! ! A17 A(6,7,9) 110.9571 -DE/DX = 0.0 ! ! A18 A(6,7,19) 109.3555 -DE/DX = 0.0 ! ! A19 A(8,7,9) 106.5711 -DE/DX = 0.0 ! ! A20 A(8,7,19) 109.5515 -DE/DX = 0.0 ! ! A21 A(9,7,19) 108.0603 -DE/DX = 0.0 ! ! A22 A(7,8,10) 101.9756 -DE/DX = 0.0 ! ! A23 A(7,8,11) 114.2721 -DE/DX = 0.0 ! ! A24 A(7,8,20) 110.1934 -DE/DX = 0.0 ! ! A25 A(10,8,11) 114.0757 -DE/DX = 0.0 ! ! A26 A(10,8,20) 108.9549 -DE/DX = 0.0 ! ! A27 A(11,8,20) 107.2576 -DE/DX = 0.0 ! ! A28 A(7,9,12) 110.1209 -DE/DX = 0.0 ! ! A29 A(8,10,12) 101.3373 -DE/DX = 0.0 ! ! A30 A(8,10,13) 105.6165 -DE/DX = 0.0 ! ! A31 A(8,10,21) 113.0708 -DE/DX = 0.0 ! ! A32 A(12,10,13) 112.0299 -DE/DX = 0.0 ! ! A33 A(12,10,21) 112.2208 -DE/DX = 0.0 ! ! A34 A(13,10,21) 111.945 -DE/DX = 0.0 ! ! A35 A(8,11,22) 105.5613 -DE/DX = 0.0 ! ! A36 A(9,12,10) 106.0597 -DE/DX = 0.0 ! ! A37 A(9,12,14) 111.9578 -DE/DX = 0.0 ! ! A38 A(9,12,23) 106.8222 -DE/DX = 0.0 ! ! A39 A(10,12,14) 106.594 -DE/DX = 0.0 ! ! A40 A(10,12,23) 114.0077 -DE/DX = 0.0 ! ! A41 A(14,12,23) 111.3653 -DE/DX = 0.0 ! ! A42 A(10,13,24) 109.08 -DE/DX = 0.0 ! ! A43 A(12,14,25) 106.814 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 176.3367 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 67.3349 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -58.4567 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) -36.275 -DE/DX = -0.0001 ! ! D5 D(4,1,3,15) 68.5246 -DE/DX = 0.0 ! ! D6 D(5,1,3,15) -165.3643 -DE/DX = -0.0001 ! ! D7 D(2,1,4,16) -151.0272 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 105.1484 -DE/DX = 0.0 ! ! D9 D(5,1,4,16) -21.2103 -DE/DX = 0.0 ! ! D10 D(1,2,6,7) -173.1428 -DE/DX = 0.0 ! ! D11 D(1,2,6,17) 67.1569 -DE/DX = 0.0 ! ! D12 D(1,2,6,18) -53.0316 -DE/DX = 0.0 ! ! D13 D(2,6,7,8) -174.0922 -DE/DX = 0.0 ! ! D14 D(2,6,7,9) 66.7991 -DE/DX = 0.0 ! ! D15 D(2,6,7,19) -52.3057 -DE/DX = 0.0 ! ! D16 D(17,6,7,8) -54.8734 -DE/DX = 0.0 ! ! D17 D(17,6,7,9) -173.9821 -DE/DX = 0.0 ! ! D18 D(17,6,7,19) 66.9131 -DE/DX = 0.0 ! ! D19 D(18,6,7,8) 66.1253 -DE/DX = 0.0 ! ! D20 D(18,6,7,9) -52.9834 -DE/DX = 0.0 ! ! D21 D(18,6,7,19) -172.0882 -DE/DX = 0.0 ! ! D22 D(6,7,8,10) -143.8266 -DE/DX = 0.0 ! ! D23 D(6,7,8,11) 92.5932 -DE/DX = 0.0 ! ! D24 D(6,7,8,20) -28.244 -DE/DX = 0.0 ! ! D25 D(9,7,8,10) -22.1753 -DE/DX = 0.0 ! ! D26 D(9,7,8,11) -145.7555 -DE/DX = 0.0 ! ! D27 D(9,7,8,20) 93.4073 -DE/DX = 0.0 ! ! D28 D(19,7,8,10) 94.4989 -DE/DX = 0.0 ! ! D29 D(19,7,8,11) -29.0813 -DE/DX = 0.0 ! ! D30 D(19,7,8,20) -149.9185 -DE/DX = 0.0 ! ! D31 D(6,7,9,12) 122.1762 -DE/DX = 0.0 ! ! D32 D(8,7,9,12) -0.2799 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -117.9435 -DE/DX = 0.0 ! ! D34 D(7,8,10,12) 34.3276 -DE/DX = 0.0 ! ! D35 D(7,8,10,13) -82.6255 -DE/DX = 0.0 ! ! D36 D(7,8,10,21) 154.6345 -DE/DX = 0.0 ! ! D37 D(11,8,10,12) 158.0403 -DE/DX = 0.0 ! ! D38 D(11,8,10,13) 41.0872 -DE/DX = 0.0 ! ! D39 D(11,8,10,21) -81.6528 -DE/DX = 0.0 ! ! D40 D(20,8,10,12) -82.1566 -DE/DX = 0.0 ! ! D41 D(20,8,10,13) 160.8903 -DE/DX = 0.0 ! ! D42 D(20,8,10,21) 38.1503 -DE/DX = 0.0 ! ! D43 D(7,8,11,22) 80.368 -DE/DX = 0.0 ! ! D44 D(10,8,11,22) -36.426 -DE/DX = 0.0 ! ! D45 D(20,8,11,22) -157.1797 -DE/DX = 0.0 ! ! D46 D(7,9,12,10) 23.2138 -DE/DX = 0.0 ! ! D47 D(7,9,12,14) -92.6665 -DE/DX = 0.0 ! ! D48 D(7,9,12,23) 145.175 -DE/DX = 0.0 ! ! D49 D(8,10,12,9) -36.1996 -DE/DX = 0.0 ! ! D50 D(8,10,12,14) 83.2597 -DE/DX = 0.0 ! ! D51 D(8,10,12,23) -153.4507 -DE/DX = 0.0 ! ! D52 D(13,10,12,9) 75.9674 -DE/DX = 0.0 ! ! D53 D(13,10,12,14) -164.5733 -DE/DX = 0.0 ! ! D54 D(13,10,12,23) -41.2837 -DE/DX = 0.0 ! ! D55 D(21,10,12,9) -157.1059 -DE/DX = 0.0 ! ! D56 D(21,10,12,14) -37.6466 -DE/DX = 0.0 ! ! D57 D(21,10,12,23) 85.643 -DE/DX = 0.0 ! ! D58 D(8,10,13,24) -166.6757 -DE/DX = 0.0 ! ! D59 D(12,10,13,24) 83.8552 -DE/DX = 0.0 ! ! D60 D(21,10,13,24) -43.22 -DE/DX = 0.0 ! ! D61 D(9,12,14,25) -50.3047 -DE/DX = 0.0 ! ! D62 D(10,12,14,25) -165.8601 -DE/DX = 0.0 ! ! D63 D(23,12,14,25) 69.219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606014 0.000000 3 O 1.608230 2.458852 0.000000 4 O 1.628066 2.498333 2.590885 0.000000 5 O 1.474110 2.666298 2.587158 2.598079 0.000000 6 C 2.640298 1.444787 3.846766 3.088977 3.297935 7 C 3.924059 2.402661 4.804656 4.330084 4.714868 8 C 5.179680 3.796626 6.250216 5.435969 5.738495 9 O 4.350143 2.903510 4.977167 4.389235 5.452180 10 C 6.203194 4.743968 7.092666 6.256971 6.986604 11 O 5.851456 4.504732 6.910845 6.387214 6.155266 12 C 5.588147 4.210779 6.325986 5.399163 6.618187 13 O 6.844035 5.272256 7.529798 7.145919 7.632861 14 O 5.723272 4.614457 6.642792 5.168578 6.696284 15 H 2.167835 2.461334 0.971791 2.851021 3.404537 16 H 2.153591 3.310146 3.119329 0.971638 2.609076 17 H 2.942484 2.079331 4.266078 3.647688 3.090269 18 H 2.842061 2.083774 4.185522 2.687207 3.524049 19 H 4.161078 2.584040 4.794969 4.896563 4.895540 20 H 5.160627 4.008082 6.424712 5.197526 5.600964 21 H 7.027221 5.653073 8.018387 6.933863 7.744304 22 H 6.367687 4.910224 7.257915 6.972669 6.773491 23 H 6.294890 4.912031 6.819789 6.081488 7.438481 24 H 7.689014 6.120843 8.321696 7.895228 8.538540 25 H 5.389033 4.439145 6.202626 4.644269 6.476644 6 7 8 9 10 6 C 0.000000 7 C 1.514001 0.000000 8 C 2.545402 1.552053 0.000000 9 O 2.434604 1.440492 2.399825 0.000000 10 C 3.690465 2.402863 1.540373 2.352345 0.000000 11 O 3.327249 2.485205 1.405137 3.595140 2.472467 12 C 3.442352 2.339405 2.374744 1.413224 1.529768 13 O 4.429636 2.949330 2.363341 2.957643 1.425058 14 O 3.724386 3.107056 2.938865 2.342935 2.360825 15 H 3.871942 4.571286 6.085725 4.502636 6.740121 16 H 3.780708 5.127383 6.111689 5.276523 7.009021 17 H 1.095767 2.149420 2.745926 3.375816 4.159697 18 H 1.095168 2.150859 2.838369 2.642076 3.820243 19 H 2.143585 1.096512 2.179510 2.063180 2.931549 20 H 2.597318 2.186179 1.094443 2.934052 2.160038 21 H 4.484564 3.366755 2.212146 3.295376 1.094965 22 H 3.902847 2.783747 1.912666 3.704325 2.449733 23 H 4.363364 3.197932 3.345761 2.025263 2.216626 24 H 5.308084 3.828767 3.213937 3.588105 1.967332 25 H 3.794496 3.418095 3.626158 2.442747 3.193619 11 12 13 14 15 11 O 0.000000 12 C 3.646065 0.000000 13 O 2.666716 2.450792 0.000000 14 O 4.302406 1.413568 3.622354 0.000000 15 H 6.839922 5.852782 7.110982 6.257966 0.000000 16 H 7.008563 6.211569 7.963340 5.847179 3.564486 17 H 3.093365 4.255485 4.819829 4.521792 4.488677 18 H 3.851361 3.381239 4.837132 3.233660 4.220271 19 H 2.574517 3.046558 2.951835 4.062217 4.535862 20 H 2.021058 2.778938 3.291781 2.790323 6.359741 21 H 2.958143 2.192274 2.096670 2.489810 7.695598 22 H 0.974331 3.705024 2.101358 4.607532 7.091375 23 H 4.488926 1.098246 2.658105 2.082179 6.216869 24 H 3.529113 2.816276 0.968252 3.908398 7.838682 25 H 5.027434 1.932710 4.352703 0.971100 5.775300 16 17 18 19 20 16 H 0.000000 17 H 4.152009 0.000000 18 H 3.288842 1.792645 0.000000 19 H 5.719332 2.521336 3.051272 0.000000 20 H 5.746740 2.699746 2.512252 3.038891 0.000000 21 H 7.613910 4.871821 4.430283 3.975003 2.419021 22 H 7.668161 3.793111 4.522061 2.588143 2.783297 23 H 6.938180 5.230017 4.348476 3.681914 3.848505 24 H 8.724228 5.752102 5.629703 3.862107 4.029219 25 H 5.327620 4.716736 3.194301 4.366629 3.468191 21 22 23 24 25 21 H 0.000000 22 H 3.014894 0.000000 23 H 2.755875 4.354883 0.000000 24 H 2.267193 2.929869 2.704310 0.000000 25 H 3.445148 5.347402 2.371245 4.646814 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.975447 -0.122991 0.013527 2 8 0 1.460738 -0.276995 0.524625 3 8 0 3.701852 0.216777 1.407548 4 8 0 2.888526 1.277649 -0.811852 5 8 0 3.609241 -1.217533 -0.743629 6 6 0 0.402305 -0.515200 -0.429518 7 6 0 -0.924852 -0.448721 0.296039 8 6 0 -2.115346 -0.837645 -0.620656 9 8 0 -1.188225 0.886885 0.767005 10 6 0 -3.221524 0.115175 -0.129481 11 8 0 -2.464956 -2.197560 -0.567607 12 6 0 -2.408097 1.359241 0.232219 13 8 0 -3.782873 -0.509755 1.021665 14 8 0 -2.215165 2.078780 -0.969119 15 1 0 3.145881 0.769601 1.981708 16 1 0 3.549338 1.271338 -1.524150 17 1 0 0.535407 -1.508903 -0.871722 18 1 0 0.439142 0.248134 -1.213965 19 1 0 -0.897646 -1.116517 1.165318 20 1 0 -1.881350 -0.603008 -1.663728 21 1 0 -3.978831 0.322999 -0.892530 22 1 0 -3.005337 -2.297326 0.236978 23 1 0 -2.871776 1.987271 1.004699 24 1 0 -4.613488 -0.067030 1.248789 25 1 0 -1.521055 2.735232 -0.794998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567691 0.2859014 0.2638728 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24431 -19.18963 -19.18863 -19.18630 -19.18009 Alpha occ. eigenvalues -- -19.16542 -19.16352 -19.15217 -19.11078 -10.29519 Alpha occ. eigenvalues -- -10.25601 -10.25450 -10.25053 -10.24633 -6.68974 Alpha occ. eigenvalues -- -4.85375 -4.85363 -4.85149 -1.10176 -1.08573 Alpha occ. eigenvalues -- -1.05288 -1.03902 -1.03791 -1.02433 -1.01197 Alpha occ. eigenvalues -- -0.96180 -0.78928 -0.77066 -0.69104 -0.63038 Alpha occ. eigenvalues -- -0.61899 -0.60343 -0.57084 -0.56930 -0.54256 Alpha occ. eigenvalues -- -0.52950 -0.50817 -0.49054 -0.48904 -0.46740 Alpha occ. eigenvalues -- -0.45045 -0.44739 -0.42971 -0.41273 -0.40909 Alpha occ. eigenvalues -- -0.39856 -0.38993 -0.37480 -0.36930 -0.36521 Alpha occ. eigenvalues -- -0.36284 -0.34307 -0.33781 -0.32456 -0.30751 Alpha occ. eigenvalues -- -0.29935 -0.29559 -0.28965 -0.27748 -0.26971 Alpha virt. eigenvalues -- 0.03320 0.03963 0.06792 0.07417 0.09025 Alpha virt. eigenvalues -- 0.10742 0.11046 0.11464 0.12498 0.13723 Alpha virt. eigenvalues -- 0.14401 0.14793 0.15735 0.16283 0.16835 Alpha virt. eigenvalues -- 0.18171 0.18424 0.20156 0.21632 0.23249 Alpha virt. eigenvalues -- 0.25938 0.27809 0.28509 0.30240 0.31642 Alpha virt. eigenvalues -- 0.32067 0.34738 0.38011 0.40627 0.50657 Alpha virt. eigenvalues -- 0.52931 0.54651 0.55394 0.56479 0.57401 Alpha virt. eigenvalues -- 0.58488 0.60119 0.61034 0.61506 0.64693 Alpha virt. eigenvalues -- 0.66075 0.70540 0.71883 0.73035 0.75488 Alpha virt. eigenvalues -- 0.76346 0.76920 0.78775 0.80221 0.82092 Alpha virt. eigenvalues -- 0.82696 0.84082 0.85185 0.85759 0.87119 Alpha virt. eigenvalues -- 0.87931 0.88330 0.89174 0.90206 0.92403 Alpha virt. eigenvalues -- 0.92860 0.93434 0.95563 0.97044 0.97962 Alpha virt. eigenvalues -- 0.99238 0.99805 1.00061 1.01613 1.01869 Alpha virt. eigenvalues -- 1.02564 1.04323 1.07000 1.08671 1.09767 Alpha virt. eigenvalues -- 1.12968 1.13471 1.15358 1.17798 1.19491 Alpha virt. eigenvalues -- 1.20964 1.21362 1.24190 1.25988 1.26441 Alpha virt. eigenvalues -- 1.31441 1.34361 1.37865 1.39226 1.42848 Alpha virt. eigenvalues -- 1.43250 1.48299 1.49620 1.50998 1.52650 Alpha virt. eigenvalues -- 1.56930 1.57429 1.60151 1.63601 1.67703 Alpha virt. eigenvalues -- 1.70394 1.71079 1.71693 1.72517 1.73040 Alpha virt. eigenvalues -- 1.73817 1.74918 1.76703 1.77783 1.79067 Alpha virt. eigenvalues -- 1.80222 1.81270 1.82586 1.83963 1.86034 Alpha virt. eigenvalues -- 1.88040 1.90373 1.92462 1.94381 1.96698 Alpha virt. eigenvalues -- 1.98566 1.99921 2.03392 2.05831 2.06245 Alpha virt. eigenvalues -- 2.08083 2.09587 2.09849 2.13302 2.15853 Alpha virt. eigenvalues -- 2.16961 2.18297 2.22335 2.24951 2.26480 Alpha virt. eigenvalues -- 2.31445 2.34799 2.35458 2.39299 2.39497 Alpha virt. eigenvalues -- 2.40556 2.45909 2.47409 2.49953 2.50959 Alpha virt. eigenvalues -- 2.55247 2.55819 2.56227 2.62485 2.62532 Alpha virt. eigenvalues -- 2.64014 2.68071 2.70643 2.76808 2.79387 Alpha virt. eigenvalues -- 2.85077 2.85521 2.87223 2.91198 2.95336 Alpha virt. eigenvalues -- 3.00956 3.03804 3.50565 3.66077 3.71146 Alpha virt. eigenvalues -- 3.75781 3.85814 3.88998 3.94999 3.96331 Alpha virt. eigenvalues -- 4.04466 4.28104 4.38682 4.52604 4.57931 Alpha virt. eigenvalues -- 4.68822 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.147988 2 O -0.534266 3 O -0.617968 4 O -0.658001 5 O -0.541790 6 C -0.050810 7 C 0.134336 8 C 0.083200 9 O -0.501676 10 C 0.059975 11 O -0.633789 12 C 0.325319 13 O -0.645326 14 O -0.620900 15 H 0.439701 16 H 0.439285 17 H 0.182939 18 H 0.163571 19 H 0.157231 20 H 0.163349 21 H 0.156697 22 H 0.412593 23 H 0.127154 24 H 0.410526 25 H 0.400662 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.147988 2 O -0.534266 3 O -0.178267 4 O -0.218717 5 O -0.541790 6 C 0.295700 7 C 0.291567 8 C 0.246548 9 O -0.501676 10 C 0.216671 11 O -0.221195 12 C 0.452473 13 O -0.234800 14 O -0.220237 15 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4043.2653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2254 Y= 4.2226 Z= 0.9281 Tot= 6.0453 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H11O8P1\MILO\26-Sep-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_ribose_5_phosphate_3417\\0,1\P,-2 .0085833144,-0.9901766543,1.9630936774\O,-1.2463932256,-0.7831500577,0 .5647061389\O,-3.5197379112,-1.1362739886,1.4325557009\O,-1.8912355997 ,0.499507536,2.609366232\O,-1.5854858499,-2.0665944876,2.8770489446\C, 0.1749068319,-0.5239258154,0.5537832054\C,0.5957002958,-0.2036775162,- 0.8648680776\C,2.1344826376,-0.0540075176,-1.0013078931\O,0.0212153389 ,1.0422221337,-1.303864968\C,2.2547434269,1.0759491628,-2.0412525032\O ,2.8002776117,-1.2378035941,-1.3615220221\C,1.0427970188,1.9400037046, -1.6880031442\O,2.1099309274,0.4456275101,-3.3111006332\O,1.440700896, 2.7762251476,-0.6200234022\H,-3.695097751,-0.5581390771,0.6713809523\H ,-1.8837385689,0.4286896055,3.5783914424\H,0.7045752475,-1.4158579321, 0.9067895362\H,0.3965968201,0.3237713148,1.2107889181\H,0.243112513,-0 .9958004277,-1.5361065324\H,2.5663353643,0.2863241102,-0.0550077913\H, 3.195464143,1.6310685449,-1.9648569753\H,2.6866043762,-1.3185671568,-2 .3258229832\H,0.6509449444,2.5258176493,-2.5302725173\H,2.3837622857,1 .0636795207,-4.0043107554\H,0.6302315751,3.1575299578,-0.2448159057\\V ersion=IA64L-G03RevC.02\State=1-A\HF=-1140.3345357\RMSD=3.721e-09\RMSF =3.440e-05\Dipole=0.3433733,1.9809209,-1.2707691\PG=C01 [X(C5H11O8P1)] \\@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 18 minutes 23.8 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 17:55:45 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11553.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 14768. 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 26-Sep-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 ------------------------------------------------- ------------------------- D_ribose_5_phosphate_3417 ------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-2.0085833144,-0.9901766543,1.9630936774 O,0,-1.2463932256,-0.7831500577,0.5647061389 O,0,-3.5197379112,-1.1362739886,1.4325557009 O,0,-1.8912355997,0.499507536,2.609366232 O,0,-1.5854858499,-2.0665944876,2.8770489446 C,0,0.1749068319,-0.5239258154,0.5537832054 C,0,0.5957002958,-0.2036775162,-0.8648680776 C,0,2.1344826376,-0.0540075176,-1.0013078931 O,0,0.0212153389,1.0422221337,-1.303864968 C,0,2.2547434269,1.0759491628,-2.0412525032 O,0,2.8002776117,-1.2378035941,-1.3615220221 C,0,1.0427970188,1.9400037046,-1.6880031442 O,0,2.1099309274,0.4456275101,-3.3111006332 O,0,1.440700896,2.7762251476,-0.6200234022 H,0,-3.695097751,-0.5581390771,0.6713809523 H,0,-1.8837385689,0.4286896055,3.5783914424 H,0,0.7045752475,-1.4158579321,0.9067895362 H,0,0.3965968201,0.3237713148,1.2107889181 H,0,0.243112513,-0.9958004277,-1.5361065324 H,0,2.5663353643,0.2863241102,-0.0550077913 H,0,3.195464143,1.6310685449,-1.9648569753 H,0,2.6866043762,-1.3185671568,-2.3258229832 H,0,0.6509449444,2.5258176493,-2.5302725173 H,0,2.3837622857,1.0636795207,-4.0043107554 H,0,0.6302315751,3.1575299578,-0.2448159057 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606014 0.000000 3 O 1.608230 2.458852 0.000000 4 O 1.628066 2.498333 2.590885 0.000000 5 O 1.474110 2.666298 2.587158 2.598079 0.000000 6 C 2.640298 1.444787 3.846766 3.088977 3.297935 7 C 3.924059 2.402661 4.804656 4.330084 4.714868 8 C 5.179680 3.796626 6.250216 5.435969 5.738495 9 O 4.350143 2.903510 4.977167 4.389235 5.452180 10 C 6.203194 4.743968 7.092666 6.256971 6.986604 11 O 5.851456 4.504732 6.910845 6.387214 6.155266 12 C 5.588147 4.210779 6.325986 5.399163 6.618187 13 O 6.844035 5.272256 7.529798 7.145919 7.632861 14 O 5.723272 4.614457 6.642792 5.168578 6.696284 15 H 2.167835 2.461334 0.971791 2.851021 3.404537 16 H 2.153591 3.310146 3.119329 0.971638 2.609076 17 H 2.942484 2.079331 4.266078 3.647688 3.090269 18 H 2.842061 2.083774 4.185522 2.687207 3.524049 19 H 4.161078 2.584040 4.794969 4.896563 4.895540 20 H 5.160627 4.008082 6.424712 5.197526 5.600964 21 H 7.027221 5.653073 8.018387 6.933863 7.744304 22 H 6.367687 4.910224 7.257915 6.972669 6.773491 23 H 6.294890 4.912031 6.819789 6.081488 7.438481 24 H 7.689014 6.120843 8.321696 7.895228 8.538540 25 H 5.389033 4.439145 6.202626 4.644269 6.476644 6 7 8 9 10 6 C 0.000000 7 C 1.514001 0.000000 8 C 2.545402 1.552053 0.000000 9 O 2.434604 1.440492 2.399825 0.000000 10 C 3.690465 2.402863 1.540373 2.352345 0.000000 11 O 3.327249 2.485205 1.405137 3.595140 2.472467 12 C 3.442352 2.339405 2.374744 1.413224 1.529768 13 O 4.429636 2.949330 2.363341 2.957643 1.425058 14 O 3.724386 3.107056 2.938865 2.342935 2.360825 15 H 3.871942 4.571286 6.085725 4.502636 6.740121 16 H 3.780708 5.127383 6.111689 5.276523 7.009021 17 H 1.095767 2.149420 2.745926 3.375816 4.159697 18 H 1.095168 2.150859 2.838369 2.642076 3.820243 19 H 2.143585 1.096512 2.179510 2.063180 2.931549 20 H 2.597318 2.186179 1.094443 2.934052 2.160038 21 H 4.484564 3.366755 2.212146 3.295376 1.094965 22 H 3.902847 2.783747 1.912666 3.704325 2.449733 23 H 4.363364 3.197932 3.345761 2.025263 2.216626 24 H 5.308084 3.828767 3.213937 3.588105 1.967332 25 H 3.794496 3.418095 3.626158 2.442747 3.193619 11 12 13 14 15 11 O 0.000000 12 C 3.646065 0.000000 13 O 2.666716 2.450792 0.000000 14 O 4.302406 1.413568 3.622354 0.000000 15 H 6.839922 5.852782 7.110982 6.257966 0.000000 16 H 7.008563 6.211569 7.963340 5.847179 3.564486 17 H 3.093365 4.255485 4.819829 4.521792 4.488677 18 H 3.851361 3.381239 4.837132 3.233660 4.220271 19 H 2.574517 3.046558 2.951835 4.062217 4.535862 20 H 2.021058 2.778938 3.291781 2.790323 6.359741 21 H 2.958143 2.192274 2.096670 2.489810 7.695598 22 H 0.974331 3.705024 2.101358 4.607532 7.091375 23 H 4.488926 1.098246 2.658105 2.082179 6.216869 24 H 3.529113 2.816276 0.968252 3.908398 7.838682 25 H 5.027434 1.932710 4.352703 0.971100 5.775300 16 17 18 19 20 16 H 0.000000 17 H 4.152009 0.000000 18 H 3.288842 1.792645 0.000000 19 H 5.719332 2.521336 3.051272 0.000000 20 H 5.746740 2.699746 2.512252 3.038891 0.000000 21 H 7.613910 4.871821 4.430283 3.975003 2.419021 22 H 7.668161 3.793111 4.522061 2.588143 2.783297 23 H 6.938180 5.230017 4.348476 3.681914 3.848505 24 H 8.724228 5.752102 5.629703 3.862107 4.029219 25 H 5.327620 4.716736 3.194301 4.366629 3.468191 21 22 23 24 25 21 H 0.000000 22 H 3.014894 0.000000 23 H 2.755875 4.354883 0.000000 24 H 2.267193 2.929869 2.704310 0.000000 25 H 3.445148 5.347402 2.371245 4.646814 0.000000 Framework group C1[X(C5H11O8P)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.975447 -0.122991 0.013527 2 8 0 1.460738 -0.276995 0.524625 3 8 0 3.701852 0.216777 1.407548 4 8 0 2.888526 1.277649 -0.811852 5 8 0 3.609241 -1.217533 -0.743629 6 6 0 0.402305 -0.515200 -0.429518 7 6 0 -0.924852 -0.448721 0.296039 8 6 0 -2.115346 -0.837645 -0.620656 9 8 0 -1.188225 0.886885 0.767005 10 6 0 -3.221524 0.115175 -0.129481 11 8 0 -2.464956 -2.197560 -0.567607 12 6 0 -2.408097 1.359241 0.232219 13 8 0 -3.782873 -0.509755 1.021665 14 8 0 -2.215165 2.078780 -0.969119 15 1 0 3.145881 0.769601 1.981708 16 1 0 3.549338 1.271338 -1.524150 17 1 0 0.535407 -1.508903 -0.871722 18 1 0 0.439142 0.248134 -1.213965 19 1 0 -0.897646 -1.116517 1.165318 20 1 0 -1.881350 -0.603008 -1.663728 21 1 0 -3.978831 0.322999 -0.892530 22 1 0 -3.005337 -2.297326 0.236978 23 1 0 -2.871776 1.987271 1.004699 24 1 0 -4.613488 -0.067030 1.248789 25 1 0 -1.521055 2.735232 -0.794998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567691 0.2859014 0.2638728 191 basis functions, 294 primitive gaussians, 191 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1158.4612422617 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -1133.45302586 A.U. after 12 cycles Convg = 0.3805D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 191 NOA= 60 NOB= 60 NVA= 131 NVB= 131 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= 2 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 P Isotropic = 438.6424 Anisotropy = 212.6381 XX= 409.2686 YX= -57.4345 ZX= -52.7963 XY= -55.1039 YY= 496.0010 ZY= 97.6610 XZ= -18.0484 YZ= 85.9524 ZZ= 410.6575 Eigenvalues: 352.0857 383.4404 580.4011 2 O Isotropic = 268.9808 Anisotropy = 117.0041 XX= 318.3676 YX= 6.3617 ZX= -35.1418 XY= -10.3754 YY= 240.1776 ZY= -15.6123 XZ= -70.5566 YZ= -12.2700 ZZ= 248.3973 Eigenvalues: 213.4180 246.5410 346.9836 3 O Isotropic = 264.8965 Anisotropy = 82.2715 XX= 257.1699 YX= 15.7068 ZX= 32.6814 XY= 13.0704 YY= 241.0189 ZY= 13.7392 XZ= 30.8805 YZ= 17.9317 ZZ= 296.5008 Eigenvalues: 232.3773 242.5681 319.7442 4 O Isotropic = 261.7941 Anisotropy = 103.9868 XX= 221.7772 YX= -14.6894 ZX= 0.0486 XY= -8.6011 YY= 319.9505 ZY= -39.6055 XZ= -9.8306 YZ= -20.2975 ZZ= 243.6547 Eigenvalues: 216.7161 237.5477 331.1187 5 O Isotropic = 215.8513 Anisotropy = 80.0315 XX= 203.5367 YX= -37.1285 ZX= -15.6465 XY= -21.0453 YY= 249.8113 ZY= 16.8819 XZ= -15.1333 YZ= 12.6046 ZZ= 194.2060 Eigenvalues: 181.9652 196.3832 269.2057 6 C Isotropic = 141.6793 Anisotropy = 53.1163 XX= 166.7039 YX= 1.0195 ZX= 17.7608 XY= 5.1261 YY= 116.3268 ZY= 6.1471 XZ= 19.4978 YZ= 2.8166 ZZ= 142.0073 Eigenvalues: 115.5669 132.3809 177.0902 7 C Isotropic = 130.7435 Anisotropy = 46.5934 XX= 124.9819 YX= 9.3360 ZX= 5.2190 XY= -8.7513 YY= 154.8721 ZY= 18.6119 XZ= 11.4678 YZ= 17.5603 ZZ= 112.3766 Eigenvalues: 102.9844 127.4403 161.8057 8 C Isotropic = 139.9691 Anisotropy = 40.9678 XX= 144.6343 YX= 3.5420 ZX= 11.5517 XY= 6.0711 YY= 163.8138 ZY= 7.0793 XZ= 11.1555 YZ= 10.2524 ZZ= 111.4593 Eigenvalues: 107.0980 145.5284 167.2810 9 O Isotropic = 254.6865 Anisotropy = 87.7760 XX= 309.1758 YX= -18.3007 ZX= 27.7387 XY= -7.4942 YY= 239.2720 ZY= 9.2959 XZ= 0.5051 YZ= 1.9096 ZZ= 215.6118 Eigenvalues: 211.4381 239.4175 313.2039 10 C Isotropic = 135.7079 Anisotropy = 27.1433 XX= 127.9798 YX= 8.8023 ZX= -4.6614 XY= 15.9316 YY= 142.1078 ZY= -9.8447 XZ= -12.0659 YZ= -0.1625 ZZ= 137.0360 Eigenvalues: 119.3413 133.9789 153.8034 11 O Isotropic = 335.2553 Anisotropy = 51.0807 XX= 344.0230 YX= 36.0554 ZX= -13.8727 XY= 3.8953 YY= 301.6158 ZY= 6.7713 XZ= -16.0173 YZ= 8.3283 ZZ= 360.1271 Eigenvalues: 291.3366 345.1202 369.3091 12 C Isotropic = 111.7746 Anisotropy = 21.7819 XX= 124.9277 YX= 5.2707 ZX= -0.3699 XY= -7.6897 YY= 110.0304 ZY= -8.6429 XZ= 7.8309 YZ= -15.7102 ZZ= 100.3656 Eigenvalues: 91.9202 117.1077 126.2958 13 O Isotropic = 320.5072 Anisotropy = 58.9681 XX= 335.5057 YX= -21.6472 ZX= -11.3264 XY= -25.8881 YY= 306.2562 ZY= 31.7504 XZ= -18.9993 YZ= -0.4631 ZZ= 319.7599 Eigenvalues: 291.1168 310.5856 359.8193 14 O Isotropic = 265.3695 Anisotropy = 63.6271 XX= 302.9666 YX= 22.3996 ZX= -2.6541 XY= -2.1624 YY= 240.5872 ZY= -30.6504 XZ= 35.1796 YZ= -29.3308 ZZ= 252.5547 Eigenvalues: 212.3361 275.9848 307.7876 15 H Isotropic = 28.9914 Anisotropy = 15.6542 XX= 27.0248 YX= -2.7503 ZX= -2.4407 XY= -2.4270 YY= 26.2573 ZY= 7.9905 XZ= -1.7464 YZ= 7.6250 ZZ= 33.6920 Eigenvalues: 21.1125 26.4341 39.4275 16 H Isotropic = 29.3600 Anisotropy = 17.8557 XX= 29.4303 YX= 2.4641 ZX= -8.3167 XY= 2.3775 YY= 25.3282 ZY= -3.9379 XZ= -8.0991 YZ= -4.4899 ZZ= 33.3216 Eigenvalues: 22.5782 24.2381 41.2638 17 H Isotropic = 27.5240 Anisotropy = 6.0659 XX= 30.9936 YX= 0.9149 ZX= 1.3457 XY= -0.5358 YY= 27.3292 ZY= 4.3588 XZ= 0.3879 YZ= 5.0892 ZZ= 24.2492 Eigenvalues: 20.7863 30.2178 31.5679 18 H Isotropic = 28.1215 Anisotropy = 6.8551 XX= 32.4151 YX= -0.2893 ZX= 1.7688 XY= 1.3377 YY= 23.5012 ZY= -1.7257 XZ= 0.3890 YZ= -3.3945 ZZ= 28.4480 Eigenvalues: 22.3331 29.3397 32.6916 19 H Isotropic = 27.7885 Anisotropy = 4.8514 XX= 28.2688 YX= -0.7194 ZX= -0.5170 XY= -0.5836 YY= 28.5577 ZY= -3.4869 XZ= 0.8969 YZ= -2.8517 ZZ= 26.5390 Eigenvalues: 24.2088 28.1339 31.0228 20 H Isotropic = 28.0325 Anisotropy = 4.7779 XX= 26.2523 YX= 0.3248 ZX= 0.0006 XY= 1.6124 YY= 26.6553 ZY= -1.1884 XZ= -0.7306 YZ= 1.4696 ZZ= 31.1898 Eigenvalues: 25.4404 27.4393 31.2177 21 H Isotropic = 28.3072 Anisotropy = 7.7520 XX= 30.0036 YX= -0.1305 ZX= 2.3363 XY= -1.1800 YY= 25.1504 ZY= -2.9724 XZ= 3.3342 YZ= -2.7149 ZZ= 29.7678 Eigenvalues: 23.7204 27.7261 33.4753 22 H Isotropic = 30.4391 Anisotropy = 17.0023 XX= 27.6096 YX= 1.3692 ZX= -10.4560 XY= 2.6568 YY= 31.0609 ZY= -1.9150 XZ= -10.2641 YZ= -3.1798 ZZ= 32.6468 Eigenvalues: 19.4664 30.0770 41.7740 23 H Isotropic = 27.1089 Anisotropy = 8.3883 XX= 26.1128 YX= -4.0167 ZX= -2.9326 XY= -2.7395 YY= 27.7097 ZY= 2.2650 XZ= -2.7463 YZ= 2.0204 ZZ= 27.5043 Eigenvalues: 23.1444 25.4813 32.7011 24 H Isotropic = 31.9603 Anisotropy = 21.2176 XX= 40.9929 YX= -5.4801 ZX= -8.1071 XY= -5.3390 YY= 27.3270 ZY= -0.0143 XZ= -7.8835 YZ= 0.8546 ZZ= 27.5611 Eigenvalues: 22.7647 27.0108 46.1054 25 H Isotropic = 31.7745 Anisotropy = 16.1917 XX= 32.6018 YX= 8.1740 ZX= 1.3268 XY= 6.6136 YY= 36.8532 ZY= -2.8659 XZ= -0.3662 YZ= -1.7722 ZZ= 25.8686 Eigenvalues: 24.4891 28.2655 42.5690 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.91804 -19.15218 -19.14618 -19.14291 -19.14033 Alpha occ. eigenvalues -- -19.13406 -19.12276 -19.11007 -19.06306 -10.28343 Alpha occ. eigenvalues -- -10.24499 -10.24483 -10.24021 -10.23498 -6.71156 Alpha occ. eigenvalues -- -4.84411 -4.84395 -4.84287 -1.12628 -1.12065 Alpha occ. eigenvalues -- -1.08032 -1.06200 -1.05485 -1.04979 -1.03969 Alpha occ. eigenvalues -- -0.98144 -0.81591 -0.79687 -0.71024 -0.64242 Alpha occ. eigenvalues -- -0.63142 -0.61674 -0.58512 -0.57291 -0.55549 Alpha occ. eigenvalues -- -0.54013 -0.51742 -0.50396 -0.50016 -0.47792 Alpha occ. eigenvalues -- -0.45599 -0.44289 -0.42959 -0.41531 -0.41199 Alpha occ. eigenvalues -- -0.39444 -0.38166 -0.37020 -0.36433 -0.36199 Alpha occ. eigenvalues -- -0.35876 -0.33842 -0.33301 -0.32143 -0.30450 Alpha occ. eigenvalues -- -0.29542 -0.29091 -0.28451 -0.27636 -0.26588 Alpha virt. eigenvalues -- 0.06990 0.07575 0.11040 0.11217 0.11955 Alpha virt. eigenvalues -- 0.13997 0.14360 0.14651 0.16026 0.17078 Alpha virt. eigenvalues -- 0.17622 0.18542 0.19117 0.20039 0.20526 Alpha virt. eigenvalues -- 0.21811 0.22010 0.23862 0.25363 0.26491 Alpha virt. eigenvalues -- 0.29368 0.31212 0.32150 0.34255 0.35154 Alpha virt. eigenvalues -- 0.46470 0.49932 0.53773 0.54492 0.63167 Alpha virt. eigenvalues -- 0.69135 0.70431 0.70788 0.72784 0.73802 Alpha virt. eigenvalues -- 0.74542 0.76889 0.77306 0.80687 0.81907 Alpha virt. eigenvalues -- 0.82425 0.88154 0.91904 0.92624 0.93898 Alpha virt. eigenvalues -- 0.97131 0.97979 0.98639 1.01729 1.02753 Alpha virt. eigenvalues -- 1.03314 1.04696 1.04831 1.05556 1.07902 Alpha virt. eigenvalues -- 1.09191 1.09885 1.13187 1.16193 1.22674 Alpha virt. eigenvalues -- 1.41802 1.47089 1.49205 1.50509 1.52642 Alpha virt. eigenvalues -- 1.54327 1.55906 1.56677 1.58254 1.59145 Alpha virt. eigenvalues -- 1.61292 1.62772 1.63152 1.63500 1.65794 Alpha virt. eigenvalues -- 1.67872 1.69530 1.70550 1.71469 1.73060 Alpha virt. eigenvalues -- 1.74455 1.77380 1.81721 1.84818 1.92902 Alpha virt. eigenvalues -- 1.99541 2.00204 2.00529 2.03224 2.06934 Alpha virt. eigenvalues -- 2.07485 2.08648 2.08751 2.11647 2.12705 Alpha virt. eigenvalues -- 2.16870 2.17560 2.19457 2.20736 2.24505 Alpha virt. eigenvalues -- 2.27606 2.30995 2.33345 2.36183 2.39811 Alpha virt. eigenvalues -- 2.43807 2.45279 2.50621 2.51821 2.53350 Alpha virt. eigenvalues -- 2.60667 2.62612 2.63482 2.68419 2.70283 Alpha virt. eigenvalues -- 2.76079 2.77034 2.78353 2.80691 2.81332 Alpha virt. eigenvalues -- 2.83401 2.87348 2.92791 3.08436 3.15266 Alpha virt. eigenvalues -- 3.22981 3.25505 3.26531 3.39282 3.45908 Alpha virt. eigenvalues -- 3.63312 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.188604 2 O -0.583434 3 O -0.498251 4 O -0.520586 5 O -0.502531 6 C -0.014023 7 C 0.039437 8 C 0.059160 9 O -0.527942 10 C -0.013118 11 O -0.480083 12 C 0.333477 13 O -0.481070 14 O -0.483756 15 H 0.294354 16 H 0.294183 17 H 0.188284 18 H 0.169926 19 H 0.200283 20 H 0.197843 21 H 0.181205 22 H 0.262627 23 H 0.154762 24 H 0.273492 25 H 0.267156 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.188604 2 O -0.583434 3 O -0.203897 4 O -0.226403 5 O -0.502531 6 C 0.344188 7 C 0.239721 8 C 0.257003 9 O -0.527942 10 C 0.168087 11 O -0.217456 12 C 0.488238 13 O -0.207579 14 O -0.216599 15 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4040.8489 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2383 Y= 4.2616 Z= 0.6834 Tot= 6.0491 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H11O8P1\MILO\26-Sep-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_ribose_5_phosphate _3417\\0,1\P,0,-2.0085833144,-0.9901766543,1.9630936774\O,0,-1.2463932 256,-0.7831500577,0.5647061389\O,0,-3.5197379112,-1.1362739886,1.43255 57009\O,0,-1.8912355997,0.499507536,2.609366232\O,0,-1.5854858499,-2.0 665944876,2.8770489446\C,0,0.1749068319,-0.5239258154,0.5537832054\C,0 ,0.5957002958,-0.2036775162,-0.8648680776\C,0,2.1344826376,-0.05400751 76,-1.0013078931\O,0,0.0212153389,1.0422221337,-1.303864968\C,0,2.2547 434269,1.0759491628,-2.0412525032\O,0,2.8002776117,-1.2378035941,-1.36 15220221\C,0,1.0427970188,1.9400037046,-1.6880031442\O,0,2.1099309274, 0.4456275101,-3.3111006332\O,0,1.440700896,2.7762251476,-0.6200234022\ H,0,-3.695097751,-0.5581390771,0.6713809523\H,0,-1.8837385689,0.428689 6055,3.5783914424\H,0,0.7045752475,-1.4158579321,0.9067895362\H,0,0.39 65968201,0.3237713148,1.2107889181\H,0,0.243112513,-0.9958004277,-1.53 61065324\H,0,2.5663353643,0.2863241102,-0.0550077913\H,0,3.195464143,1 .6310685449,-1.9648569753\H,0,2.6866043762,-1.3185671568,-2.3258229832 \H,0,0.6509449444,2.5258176493,-2.5302725173\H,0,2.3837622857,1.063679 5207,-4.0043107554\H,0,0.6302315751,3.1575299578,-0.2448159057\\Versio n=IA64L-G03RevC.02\State=1-A\HF=-1133.4530259\RMSD=3.805e-09\Dipole=0. 4036675,2.0142351,-1.2015879\PG=C01 [X(C5H11O8P1)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 42.9 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 17:56:29 2006.